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Cǿ2$ ?5k?>̒ f׿Iz򇎿 Eڿ5Q,?# Verbose Mode: 1 # new Keys: 'OPT HF 3-21G(*) ' # old Keys: 'OPT HF 3-21G(*) ' # new Prop: 'PRINTMO PRINTFREQ POP MULPOP ' # old Prop: 'PRINTMO PRINTFREQ POP MULPOP ' # Graphic : 1 # hTitlesLabelsCalculatorSheetDataM001 Hp$J06" m(sMoleculeRules  Commands essian : '3-21G(D)' (1) # wavefn : '3-21G(D) QCHEM' (1) # IRS : 0 # product#: 5 # Avail RAM: 93.97 Mb # Descriptor: OPT HF # Unix : run. ? #BEGIN PCtalk UpdateGraphics # Molecule Mode: 'Graphics Pending' [6] SS FREQ SECOND PRINTLEV= OPT HF 3-21G(*) M001 0 1 7 2.910320533 1.574196609 0.426462649 6 1.934200450 1.919998882 -0.396783438 1 2.912792782 1.949876254 1.351963933 1 1.198211660 3.474769642 0.707693813 7 1.064308090 2.881862364 -0.083693274 1 0.115389477 2.642546850 -0.378662338 7 1.789601265 1.263189158 -1.561585188 1 1.383874098 0.277912228 -1.410817712 1 1.187612265 1.752017594 -2.200361703 6 3.866076372 0.485694506 0.134060187 1 4.817091285 0.752629839 0.575935270 1 3.972529862 0.436845866 -0.937978185 6 3.363996053 -0.860823039 0.687230557 1 3.288071592 -0.792796733 1.768541780 1 2.372930608 -1.054877877 0.296624424 6 4.327849774 -2.000120573 0.306435216 1 Input  Geometry$ Calculations <@Graphics0F Ě` 5.324761038 -1.817230614 0.694946640 1 3.977089324 -2.942999795 0.707817439 6 -1.982784286 -0.964104895 -0.335668822 1 -1.703405614 -1.597458772 0.500533121 1 4.393464895 -2.100182021 -0.771597392 1 -2.134910082 -1.624574336 -1.184067073 6 -3.250383592 -0.165529682 -0.028306702 1 -3.059558798 0.493488676 0.811329514 1 -3.477641159 0.472111958 -0.874330160 6 -4.457239550 -1.067319539 0.285650238 1 -4.225491535 -1.699789150 1.138201893 1 -4.645877946 -1.725239870 -0.557976194 6 -5.725723609 -0.245281418 0.587248227 1 -5.563787329 0.404220645 1.441360211 1 -6.569519303 -0.890666506 0.807330778 1 -5.986340329 0.375912365 -0.263410986 6 -0.784358816 -0.078742436 -0.BPh1N2o!VH@R/?)K?1C6 +|?~P?D&\dٿ2H11KMfM@Y]q2?,0?1H2C9+?РT @~m?1N3K`g?x @B!l2H12we(,*?b#@m<ؿ1N4}4?h6?@2H13cv*Y$?c^P?@闵2H14ٷu?ڙC?6&AR0&F ^?2H157%v@B;,p2H16͑K檨AkP1C7  M#O0ſ?n1H95~yyQ?Oi?2H2015 r7?_G>1C8 %ǚ6CdsH?2H19c@ƳV2 06?2H21fB;a+U91C9 {$saeϿ?&˼?2H22L,wQAE?-?2H23~y0GZ W@ OPT HF 3-21G(*) PRINTMO PRINTFREQ POP MULPOP 661048305 8 0.310884436 -0.694368433 -0.888300178 8 -0.944033909 1.164832252 -0.694778242 ENDCART ATOMLABELS "N2" "C6" "H11" "H2" "N3" "H12" "N4" "H13" "H14" "C1" "H1"Graphic1 &StaticGraphic1dOutputnOutput21 "H3" "C2" "H4" "H6" "C3" "H5" "H8" "C4" "H7" "H15" "H16" "C7" "H9" "H20" "C8" "H19" "H21" "C9" "H22" "H23" "H24" "C5" "O1" "O2" ENDATOMLABELS HESSIAN 19 2 13 13 19 13 -3 13 13 1 13 13 1 13 13 1 13 13 1 13 13 13 1 13 13 1 13 13 1 13 13 13 2 -4 9 1 2 1 1 3 1 2 5 1 2 7 2 5 4 1 5 6 1 7 8 1 7 9 1 10 11 1 10 12 1 1 10 1 13 14 1 13 15 1 10 13 1 16 17 1 16 18 1 13 16 1 19 20 1 16 21 1 19 22 1 23 24 1 23 25 1 19 23 1 26 27 1 26 28 1 23 26 1 29 30 1 29 31 1 29 32 1 26 29 1 19 33 1 33 34 1 33 35 2 ENDHESS BEGINPROPIN PRINTMO PRINTFREQ POP MULPOP ENDPROPIN 10 1 13 14 1 13 15 \Z?2H242o?{п1C5 w&֪v(NXN'1O1ۨԇ?X&D8~l1O2晆5X$'?BS; Bond18 Bond19 Bond20 Bond21 Bond23 Bond24 Bond25 Bond26 Bond1   Bond2   Bond5  Bond3   Bond7  Bond8   Bond4 Bond10 Bond11  Bond6 Bond15 Bond16 Bond13 Bond28 Bond29 Bond12 Bond30 Bond32 Bond27 Bond33 Bond34 Bond35 Bond17  Bond31 ! Bond14 "0HBond0"d16 Bond1*** Static Surface Graphics Annex ***oSurface1surface=density value=0.002 property=ELPOT resolution=high completedG&Mb`? Bond33 Bond34 Bond35 Bond17  Bond31 ! Bond14 " Guess from Archive En*** Static Surface Graphics Annex ***mSurface1surface=density value=0.002 property=elpot resolution=high pending,L@ d@&Mb`?:00.1 UNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFStrt.exeUNormal exit from: C:\PROGRAM FISpartan '04 Mechanics Program: (PC/x86) Release 121 Adjusted 5 (out of 105) low frequency modes Reason for exit: Successful completion QmMm CPU Time : 000:00:00.4 QmMm Wall Time: 000:00:00.7 Spartan '04 Quantum Mechanics Program: (PC/x86) Release 121 Job type: Geometry optimization. Method: RHF Basis set: 3-21G(*) Number of shells: 84 Number of basis functions: 168 SCF model: A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation Optimization: Step Energy Max Grad. 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-662.4488142 0.000407 0.042712 31 -662.4488166 0.000280 0.021296 32 -662.4488174 0.000488 Archive tl PropertyArchive  PpJobLog n 0.036589 33 -662.4488195 0.000281 0.005713 34 -662.4488205 0.000143 0.006260 Reason for exit: Sucessful completion Quantum Mechanics Program CPU Time : 000:36:51.1 Quantum Mechanics Program Wall Time: 000:18:47.5 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -35.085 Memory Used: 3.231 Mb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.7 Semi-Empirical Program Wall Time: 000:00:00.9 Spartan '04 Properties Program: (PC/x86) Release 121 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Electrons: 112 Cartesian Coordinates (Angstroms) Atom X Y Z --------- ------------- ------------- ------------- 1 N N2 2.9103219 1.5741973 0.4264628 2 C C6 1.9342014 1.9199998 -0.3967836 3 H H11 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0.09265 8 N2 PY -0.00200 0.00249 0.08414 -0.00654 0.01000 9 N2 PZ -0.00044 -0.00390 -0.01681 -0.06058 0.17060 10 C6 S -0.00104 -0.00703 -0.05781 -0.03901 0.10185 11 C6 S 0.00197 0.00985 0.07277 0.05158 -0.13225 12 C6 PX -0.00347 0.00112 0.06243 0.00867 -0.04016 13 C6 PY 0.00034 -0.00025 -0.00871 -0.00073 0.01474 14 C6 PZ -0.00532 -0.00406 0.06853 -0.01084 -0.01845 15 C6 S 0.00093 0.01259 0.11315 0.09002 -0.23839 16 C6 PX 0.00154 0.00264 0.01544 0.00097 -0.00250 17 C6 PY 0.00141 0.00157 -0.01736 0.00045 0.01743 18 C6 PZ 0.00034 -0.00059 0.00187 -0.00769 0.00874 19 H11 S -0.00273 -0.00321 0.01129 -0.05251 0.14649 20 H11 S -0.00100 -0.00142 0.00289 -0.02619 0.07462 21 H2 S 0.00093 -0.00153 -0.03147 -0.02185 0.06246 22 H2 S 0.00047 -0.00054 -0.01309 -0.01373 0.04011 23 N3 S -0.00159 0.00138 0.03658 0.00905 -0.02783 24 N3 S 0.00124 -0.00150 -0.03402 -0.00816 0.02510 25 N3 PX 0.00149 0.00745 0.05117 0.03463 -0.07796 26 N3 PY -0.00017 -0.00198 -0.02672 -0.02585 0.07554 27 N3 PZ -0.00048 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0.04915 47 C1 S -0.00419 0.00426 0.13021 -0.01451 0.02231 48 C1 S 0.00419 -0.00392 -0.11969 0.01417 -0.02355 49 C1 PX 0.00044 0.00056 -0.00807 0.00269 0.00733 50 C1 PY -0.00336 -0.00324 -0.03720 -0.01819 0.06881 51 C1 PZ 0.00037 -0.00084 -0.00116 -0.01644 0.04247 52 C1 S 0.01028 -0.01294 -0.39812 0.04838 -0.07154 53 C1 PX -0.00020 0.00017 -0.00015 0.00580 -0.01058 54 C1 PY -0.00050 -0.00015 0.01010 -0.00857 0.02701 55 C1 PZ -0.00021 0.00020 0.00610 -0.00431 0.01206 56 H1 S 0.00228 -0.00283 -0.08559 0.00491 0.00593 57 H1 S 0.00032 -0.00047 -0.01840 -0.00396 0.02068 58 H3 S 0.00237 -0.00177 -0.07371 0.01932 -0.04124 59 H3 S 0.00003 0.00055 -0.00264 0.00578 -0.01087 60 C2 S -0.00693 -0.00307 -0.02962 -0.01222 0.05442 61 C2 S 0.00641 0.00247 0.02506 0.00999 -0.04638 62 C2 PX 0.00176 0.00186 0.01853 -0.00259 0.02516 63 C2 PY -0.00009 -0.00405 -0.10104 0.01308 -0.03426 64 C2 PZ -0.00077 0.00016 0.00641 -0.00253 0.00303 65 C2 S 0.01865 0.01056 0.09563 0.04579 -0.19703 66 C2 PX 0.00047 -0.00060 -0.00182 -0.00360 0.01237 67 C2 PY -0.00019 -0.00088 -0.00604 0.00060 -0.00814 68 C2 PZ -0.00061 -0.00090 -0.00578 -0.00446 0.01215 69 H4 S 0.00332 0.00156 0.01629 0.00641 -0.03348 70 H4 S 0.00000 0.00033 0.00365 0.00127 -0.00905 71 H6 S 0.00297 0.00085 0.01615 0.00705 -0.04221 72 H6 S -0.00159 -0.00387 -0.00299 -0.00821 -0.00389 73 C3 S -0.00554 -0.00721 -0.14023 0.01817 -0.06275 74 C3 S 0.00556 0.00681 0.12953 -0.01607 0.05578 75 C3 PX -0.00120 -0.00053 -0.00502 -0.00567 0.02739 76 C3 PY 0.00184 0.00032 -0.00895 0.00976 -0.03568 77 C3 PZ 0.00043 0.00033 0.00448 0.00117 -0.00712 78 C3 S 0.01333 0.02046 0.42185 -0.06344 0.22098 79 C3 PX 0.00016 0.00012 -0.00160 -0.00088 0.00752 80 C3 PY -0.00005 0.00042 0.00739 0.00191 -0.00708 81 C3 PZ 0.00007 0.00019 0.00338 0.00098 -0.00526 82 H5 S 0.00278 0.00393 0.07823 -0.01279 0.04751 83 H5 S 0.00006 0.00037 0.00825 -0.00360 0.01575 84 H8 S 0.00261 0.00409 0.08496 -0.01416 0.04875 85 H8 S -0.00013 0.00074 0.01887 -0.00498 0.01759 86 C4 S -0.09585 -0.13866 0.00689 -0.08509 -0.03669 87 C4 S 0.09292 0.12643 -0.00591 0.07546 0.03150 88 C4 PX -0.03192 0.00635 0.00197 0.08844 0.02560 89 C4 PY 0.01859 0.01801 -0.00014 -0.01377 -0.00742 90 C4 PZ 0.00768 -0.00206 -0.00053 -0.02231 -0.00681 91 C4 S 0.24257 0.41284 -0.02351 0.29503 0.13519 92 C4 PX 0.00939 -0.00329 -0.00196 0.01487 0.00886 93 C4 PY 0.01065 0.01791 -0.00107 0.00184 0.00226 94 C4 PZ -0.00266 0.00059 0.00071 -0.00376 -0.00224 95 H7 S 0.04575 0.07161 -0.00363 0.05731 0.02454 96 H7 S -0.00099 0.00110 -0.00025 0.00950 0.00436 97 H15 S 0.00277 0.00393 0.07846 -0.01212 0.04440 98 H15 S 0.00007 0.00036 0.00862 -0.00251 0.01079 99 H16 S 0.04580 0.07156 -0.00359 0.05708 0.02477 100 H16 S -0.00109 0.00099 -0.00017 0.00927 0.00480 101 C7 S -0.13130 -0.05418 0.00495 0.09733 0.03009 102 C7 S 0.12835 0.05096 -0.00453 -0.08354 -0.02558 103 C7 PX -0.00969 0.08055 -0.00357 0.05826 0.02553 104 C7 PY -0.03255 -0.00898 0.00085 -0.00378 -0.00222 105 C7 PZ 0.00294 -0.02005 0.00088 -0.01484 -0.00654 106 C7 S 0.31250 0.14416 -0.01439 -0.32967 -0.10403 107 C7 PX -0.00291 -0.01627 0.00070 0.00102 0.00096 108 C7 PY -0.01092 -0.00425 0.00100 0.00623 0.00093 109 C7 PZ 0.00111 0.00420 -0.00032 -0.00059 -0.00040 110 H9 S 0.06230 0.02710 -0.00250 -0.05817 -0.01850 111 H9 S -0.00322 -0.00266 0.00001 -0.01064 -0.00352 112 H20 S 0.06213 0.02719 -0.00249 -0.05763 -0.01825 113 H20 S -0.00398 -0.00321 0.00000 -0.00995 -0.00333 114 C8 S -0.12976 0.08379 -0.00288 0.06133 0.02593 115 C8 S 0.12531 -0.07510 0.00252 -0.05376 -0.02267 116 C8 PX 0.01517 0.06515 -0.00446 -0.09054 -0.03011 117 C8 PY 0.03052 -0.01332 0.00037 0.00497 0.00329 118 C8 PZ -0.00424 -0.01598 0.00110 0.02231 0.00737 119 C8 S 0.31637 -0.24595 0.00918 -0.20654 -0.08901 120 C8 PX -0.00515 -0.00015 -0.00049 -0.01861 -0.00573 121 C8 PY 0.00690 -0.00941 0.00062 -0.00381 -0.00159 122 C8 PZ 0.00114 0.00002 0.00017 0.00453 0.00137 123 H19 S 0.06175 -0.04166 0.00145 -0.03891 -0.01689 124 H19 S -0.00175 0.00064 -0.00004 -0.00781 -0.00364 125 H21 S 0.06174 -0.04162 0.00145 -0.03883 -0.01683 126 H21 S -0.00188 0.00071 0.00000 -0.00769 -0.00360 127 C9 S -0.08377 0.12868 -0.00711 -0.11837 -0.04099 128 C9 S 0.08562 -0.12222 0.00673 0.10769 0.03706 129 C9 PX 0.03592 -0.01789 0.00032 -0.04859 -0.01959 130 C9 PY -0.01613 0.01526 -0.00059 0.01917 0.00870 131 C9 PZ -0.00863 0.00415 -0.00007 0.01177 0.00473 132 C9 S 0.19253 -0.35537 0.02017 0.39398 0.13940 133 C9 PX -0.00473 -0.00654 0.00011 -0.01292 -0.00522 134 C9 PY 0.00050 0.00188 -0.00003 0.00226 0.00124 135 C9 PZ 0.00124 0.00159 -0.00004 0.00327 0.00131 136 H22 S 0.04139 -0.06785 0.00390 0.07831 0.02798 137 H22 S 0.00093 -0.00462 0.00037 0.01852 0.00725 138 H23 S 0.03788 -0.06934 0.00408 0.08590 0.03053 139 H23 S -0.00538 -0.01031 0.00076 0.02548 0.00948 140 H24 S 0.04135 -0.06779 0.00389 0.07821 0.02794 141 H24 S 0.00090 -0.00433 0.00034 0.01829 0.00718 142 C5 S -0.01184 -0.03297 -0.00203 -0.05028 -0.00927 143 C5 S 0.01987 0.04395 0.00223 0.06242 0.01165 144 C5 PX -0.04521 -0.08209 0.00324 -0.07448 -0.03209 145 C5 PY -0.03550 -0.06171 0.00528 -0.06358 -0.02289 146 C5 PZ 0.01271 0.02270 -0.00088 0.02116 0.00647 147 C5 S -0.00030 0.04592 0.00530 0.10452 0.01557 148 C5 PX 0.00516 -0.01650 -0.00235 -0.03909 -0.00624 149 C5 PY -0.00307 -0.01983 -0.00399 -0.04103 -0.00228 150 C5 PZ -0.00099 0.00497 0.00048 0.01154 0.00005 151 O1 S 0.01330 0.02609 -0.00103 0.02989 0.01251 152 O1 S -0.01128 -0.02318 0.00076 -0.02671 -0.01101 153 O1 PX -0.00493 -0.01695 -0.00231 -0.04255 0.00087 154 O1 PY -0.00970 -0.01842 -0.00017 -0.02149 -0.00120 155 O1 PZ 0.00178 0.00523 0.00146 0.01305 -0.00521 156 O1 S -0.04919 -0.09605 0.00382 -0.11523 -0.04755 157 O1 PX 0.00045 -0.00833 -0.00100 -0.03132 0.00005 158 O1 PY -0.00911 -0.01577 0.00050 -0.01705 -0.00156 159 O1 PZ 0.00045 0.00302 0.00154 0.01068 -0.00673 160 O2 S 0.02124 0.02868 -0.00199 0.02105 0.00768 161 O2 S -0.01968 -0.02696 0.00195 -0.02042 -0.00710 162 O2 PX -0.01363 -0.02363 -0.00156 -0.02044 -0.00324 163 O2 PY 0.00126 -0.00731 -0.00606 -0.02344 0.00285 164 O2 PZ 0.00291 0.00538 -0.00027 0.00527 -0.00008 165 O2 S -0.07069 -0.09862 0.00767 -0.07390 -0.02996 166 O2 PX -0.01218 -0.01973 -0.00212 -0.01425 -0.00104 167 O2 PY 0.00344 -0.00392 -0.00796 -0.02210 0.00491 168 O2 PZ 0.00234 0.00418 -0.00050 0.00366 -0.00052 MO: 26 27 28 29 30 Eigenvalues: -0.82887 -0.79025 -0.77851 -0.74654 -0.70431 (ev): -22.55482 -21.50394 -21.18434 -20.31448 -19.16532 A A A A A 1 N2 S -0.01264 -0.00192 0.00225 0.03049 -0.01420 2 N2 S 0.01182 0.00330 -0.00207 -0.02080 0.00900 3 N2 PX -0.05351 -0.07360 0.00974 -0.03381 0.10689 4 N2 PY 0.04963 -0.03422 0.00498 0.11361 -0.01744 5 N2 PZ 0.13270 -0.15095 0.02308 0.00252 -0.01376 6 N2 S 0.05318 0.01056 -0.01072 -0.15274 0.07377 7 N2 PX -0.05293 -0.06452 0.00918 -0.04617 0.11048 8 N2 PY 0.04834 -0.03653 0.00593 0.13232 -0.03038 9 N2 PZ 0.12653 -0.13975 0.02257 0.01511 -0.02635 10 C6 S 0.02049 0.04177 -0.01125 -0.00669 0.00106 11 C6 S -0.02848 -0.05460 0.01458 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-0.00252 0.00780 0.00492 0.00159 75 C3 PX 0.04391 0.01300 -0.04942 0.05915 0.01627 76 C3 PY -0.00049 0.01275 -0.09733 -0.05226 -0.02109 77 C3 PZ 0.01798 0.06632 -0.04440 0.12489 0.03635 78 C3 S 0.02005 -0.01828 0.04946 0.02856 0.01147 79 C3 PX 0.02719 0.00991 -0.04199 0.03784 0.00965 80 C3 PY 0.00062 0.00609 -0.07127 -0.04091 -0.01593 81 C3 PZ 0.01646 0.04656 -0.02724 0.09820 0.02901 82 H5 S 0.03323 0.02341 -0.04510 0.06438 0.01784 83 H5 S 0.02620 0.02015 -0.03970 0.05304 0.01463 84 H8 S -0.00176 0.00353 0.06104 0.05198 0.01896 85 H8 S -0.00299 0.00262 0.04277 0.03748 0.01378 86 C4 S 0.00807 -0.03299 -0.01331 -0.00011 -0.00108 87 C4 S -0.00676 0.02670 0.01066 -0.00104 0.00049 88 C4 PX 0.02401 -0.09946 -0.04433 -0.01055 0.03867 89 C4 PY 0.04585 -0.11834 -0.02389 0.01171 0.00265 90 C4 PZ -0.00618 0.02571 0.00428 -0.05301 0.16388 91 C4 S -0.03353 0.14139 0.05601 0.01071 0.00807 92 C4 PX -0.00270 -0.03669 -0.03155 -0.01238 0.02956 93 C4 PY 0.03681 -0.08127 -0.00882 0.01508 0.00515 94 C4 PZ -0.00092 0.00923 0.00129 -0.03780 0.12628 95 H7 S -0.02070 0.06281 0.01394 -0.03253 0.08843 96 H7 S -0.01510 0.04563 0.01171 -0.02684 0.06697 97 H15 S -0.00770 -0.04537 0.03904 -0.07318 -0.02087 98 H15 S -0.00481 -0.03429 0.02887 -0.05872 -0.01692 99 H16 S -0.02144 0.06429 0.02117 0.02326 -0.08698 100 H16 S -0.01582 0.04545 0.01515 0.01714 -0.06555 101 C7 S 0.00242 0.00291 0.00507 0.00006 0.00059 102 C7 S -0.00065 -0.00544 -0.00491 0.00097 -0.00026 103 C7 PX 0.00287 0.02201 0.02096 -0.01033 0.05126 104 C7 PY 0.01278 -0.06280 -0.02893 -0.00064 0.00030 105 C7 PZ -0.00051 -0.00626 -0.01141 -0.05709 0.19525 106 C7 S -0.01394 -0.01406 -0.02728 -0.00382 -0.00464 107 C7 PX -0.00776 0.03550 0.01874 -0.01762 0.03566 108 C7 PY 0.01040 -0.03731 -0.01278 -0.00093 -0.00041 109 C7 PZ 0.00264 -0.00915 -0.00861 -0.04014 0.14562 110 H9 S 0.00376 -0.02717 -0.01780 -0.02955 0.10331 111 H9 S -0.00095 -0.01255 -0.01276 -0.02484 0.07726 112 H20 S 0.00343 -0.02551 -0.01118 0.03004 -0.10495 113 H20 S -0.00159 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0.01191 0.00340 152 O1 S -0.01743 0.04745 0.02025 -0.01107 -0.00312 153 O1 PX 0.02043 0.07962 0.09503 -0.00075 0.01323 154 O1 PY 0.03976 -0.04653 -0.00735 0.03773 0.01471 155 O1 PZ -0.00419 -0.01778 -0.02129 -0.03110 0.04069 156 O1 S -0.06331 0.20574 0.09357 -0.05002 -0.01466 157 O1 PX 0.02675 0.07073 0.09492 -0.00072 0.01371 158 O1 PY 0.04906 -0.05800 -0.00880 0.04094 0.01536 159 O1 PZ -0.00610 -0.01493 -0.01905 -0.03331 0.04021 160 O2 S 0.03257 -0.06261 -0.00625 0.01824 0.00432 161 O2 S -0.02881 0.05689 0.00677 -0.01588 -0.00381 162 O2 PX -0.01372 0.00781 -0.02052 0.00998 0.01906 163 O2 PY -0.10112 0.12962 -0.03405 -0.04584 -0.01017 164 O2 PZ 0.01088 -0.01364 -0.00702 -0.02302 0.04737 165 O2 S -0.13432 0.25695 0.02572 -0.07865 -0.01904 166 O2 PX -0.01010 -0.00582 -0.02747 0.01219 0.01943 167 O2 PY -0.09911 0.12142 -0.03896 -0.04262 -0.00941 168 O2 PZ 0.01127 -0.01167 -0.00744 -0.02351 0.04866 MO: 36 37 38 39 40 Eigenvalues: -0.60478 -0.59577 -0.57680 -0.57518 -0.56098 (ev): -16.45695 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-0.00092 0.08788 -0.00510 107 C7 PX 0.07501 0.05814 -0.06086 -0.00522 0.01236 108 C7 PY 0.01290 0.04177 -0.00806 -0.02826 0.00052 109 C7 PZ 0.23455 -0.06461 0.00618 -0.00197 0.04504 110 H9 S 0.16309 -0.01195 -0.00668 0.01166 0.02205 111 H9 S 0.18091 -0.01345 -0.00902 -0.01710 -0.00495 112 H20 S -0.15391 0.04985 0.00311 0.01351 -0.02088 113 H20 S -0.16610 0.05413 -0.00281 -0.02052 0.01042 114 C8 S 0.00124 0.00676 -0.00392 0.00437 0.00044 115 C8 S -0.00097 -0.00473 0.00309 0.00113 -0.00038 116 C8 PX -0.06573 -0.08196 0.05298 -0.03198 -0.00540 117 C8 PY -0.01471 -0.04759 0.01097 -0.02781 -0.00082 118 C8 PZ -0.18066 0.04822 -0.00959 0.00967 -0.00976 119 C8 S -0.00492 -0.03216 0.01372 -0.06365 -0.00208 120 C8 PX -0.06331 -0.07340 0.04805 -0.05155 -0.00335 121 C8 PY -0.01377 -0.04454 0.00706 -0.04569 -0.00114 122 C8 PZ -0.18179 0.04637 -0.00855 0.01465 -0.00434 123 H19 S -0.12858 0.03544 0.00135 0.01087 -0.00814 124 H19 S -0.14730 0.04579 -0.00013 0.01099 -0.01564 125 H21 S 0.13717 -0.00258 -0.00390 0.00904 0.00804 126 H21 S 0.15769 -0.00099 -0.00727 0.00888 0.01584 127 C9 S -0.00078 -0.00425 0.00448 -0.00137 -0.00027 128 C9 S 0.00057 0.00321 -0.00358 0.00086 0.00017 129 C9 PX 0.03400 0.05860 -0.04064 0.01507 0.00200 130 C9 PY 0.00590 0.01474 0.00376 0.00686 -0.00043 131 C9 PZ 0.07805 -0.02340 0.00913 -0.00419 0.00032 132 C9 S 0.00267 0.01586 -0.01668 0.00762 0.00164 133 C9 PX 0.03316 0.05766 -0.03888 0.02029 0.00142 134 C9 PY 0.00647 0.01902 -0.00019 0.00931 -0.00058 135 C9 PZ 0.07621 -0.02340 0.00889 -0.00531 -0.00233 136 H22 S 0.06524 0.00350 -0.00223 0.00419 0.00105 137 H22 S 0.08181 0.00134 -0.00092 0.00618 0.00537 138 H23 S -0.01121 -0.04638 0.02289 -0.01394 -0.00090 139 H23 S -0.01229 -0.05149 0.02666 -0.01760 -0.00131 140 H24 S -0.05966 0.01701 -0.00074 0.00469 -0.00102 141 H24 S -0.07547 0.02005 0.00180 0.00742 -0.00564 142 C5 S 0.00150 0.00746 -0.00608 0.00056 0.00078 143 C5 S -0.00085 -0.00199 0.00230 -0.00031 -0.00164 144 C5 PX 0.01362 0.04510 -0.06221 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-0.02077 164 O2 PZ 0.07678 -0.02369 0.01114 -0.09583 -0.32553 165 O2 S -0.00442 -0.01764 -0.03389 0.04173 0.00623 166 O2 PX 0.02747 0.01335 0.05673 0.45965 -0.12100 167 O2 PY 0.00107 -0.04910 0.02460 -0.05171 -0.02663 168 O2 PZ 0.09201 -0.01719 0.01589 -0.11476 -0.42938 MO: 56 57 58 59 60 Eigenvalues: -0.34726 0.16710 0.22282 0.25376 0.26352 (ev): -9.44929 4.54708 6.06313 6.90510 7.17074 A A A A A 1 N2 S 0.00688 0.01413 0.08232 0.00682 0.02746 2 N2 S -0.00427 -0.01080 -0.03423 -0.00313 -0.01110 3 N2 PX -0.03517 -0.12386 0.00801 -0.00911 -0.04947 4 N2 PY -0.06451 -0.15194 -0.03540 0.00312 0.01461 5 N2 PZ 0.03835 0.05914 -0.14977 -0.00726 0.01425 6 N2 S -0.04704 -0.09405 -0.83134 -0.06689 -0.26390 7 N2 PX -0.04336 -0.23938 -0.00094 -0.02825 -0.20039 8 N2 PY -0.09158 -0.32152 -0.11545 -0.01047 0.08181 9 N2 PZ 0.05846 0.08024 -0.50692 -0.03428 0.04622 10 C6 S -0.00394 -0.00746 -0.01047 0.00093 -0.01201 11 C6 S -0.00589 0.01171 0.00925 0.00847 0.01047 12 C6 PX 0.02271 0.26877 -0.00331 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-0.00574 -0.00979 168 O2 PZ -0.08646 -0.01010 0.01145 -0.37701 0.01225 MO: 61 62 63 64 65 Eigenvalues: 0.28322 0.28681 0.30371 0.31880 0.32262 (ev): 7.70691 7.80460 8.26440 8.67509 8.77897 A A A A A 1 N2 S -0.01536 -0.06144 0.03586 0.00293 -0.00778 2 N2 S 0.00538 0.02138 -0.01703 -0.00261 0.00344 3 N2 PX 0.01094 0.01905 0.01502 -0.04999 -0.02503 4 N2 PY -0.00001 -0.01276 0.04117 0.06658 0.04121 5 N2 PZ 0.02100 0.03795 0.06452 0.02907 0.03442 6 N2 S 0.16045 0.65578 -0.36937 -0.00656 0.08595 7 N2 PX 0.03506 0.05270 0.05443 -0.16094 -0.07869 8 N2 PY 0.00506 -0.00825 0.08964 0.26718 0.17344 9 N2 PZ 0.06803 0.12280 0.17163 0.10302 0.13747 10 C6 S -0.00398 -0.00990 -0.02406 0.00402 0.00797 11 C6 S 0.00148 0.00972 0.00294 0.00005 -0.00653 12 C6 PX -0.02121 -0.09037 0.04010 -0.04978 -0.03764 13 C6 PY 0.01133 0.05044 -0.03098 0.03329 0.03050 14 C6 PZ -0.00146 -0.02327 0.02878 0.04555 0.02301 15 C6 S 0.04134 0.07002 0.27110 -0.03936 -0.06438 16 C6 PX -0.00622 -0.10418 0.14440 -0.17036 -0.09330 17 C6 PY 0.01019 0.05586 -0.01523 0.12133 0.07827 18 C6 PZ 0.01710 -0.06870 0.17164 0.03239 0.05503 19 H11 S -0.01687 -0.05439 -0.00731 -0.03319 -0.02167 20 H11 S -0.20270 -0.56088 -0.19607 -0.31577 -0.31352 21 H2 S 0.01710 0.06842 -0.00512 0.00254 0.00262 22 H2 S 0.25185 1.14874 -0.21583 0.19859 0.09192 23 N3 S 0.02526 0.08195 0.01237 0.02014 0.01858 24 N3 S -0.00925 -0.02722 -0.01159 -0.00385 -0.00541 25 N3 PX 0.00871 -0.02207 0.02291 -0.03044 0.00654 26 N3 PY -0.01339 -0.07868 0.02808 0.01362 0.01180 27 N3 PZ -0.01641 -0.10323 0.05235 -0.03468 -0.01035 28 N3 S -0.26246 -0.87031 -0.08499 -0.24732 -0.21462 29 N3 PX 0.01817 -0.09764 0.06789 -0.09527 0.01497 30 N3 PY -0.04508 -0.26855 0.11384 0.03578 0.03696 31 N3 PZ -0.07133 -0.37219 0.10576 -0.06733 -0.01663 32 H12 S 0.00635 0.00425 0.01098 0.00463 0.01326 33 H12 S 0.10543 0.02701 0.23973 -0.03852 0.12307 34 N4 S 0.00548 0.00439 0.06777 -0.03405 -0.02573 35 N4 S -0.00335 -0.00424 -0.03239 0.00679 0.00731 36 N4 PX 0.01279 0.02373 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0.09729 -0.16434 134 C9 PY -0.31898 0.08273 0.01374 -0.02785 0.11547 135 C9 PZ -0.08410 0.03642 0.01884 -0.03829 0.02545 136 H22 S -0.00727 0.00138 0.00086 0.00042 -0.00258 137 H22 S 0.57569 -0.20057 -0.15631 0.35173 -0.61176 138 H23 S 0.01139 -0.00328 -0.00087 -0.00276 0.01055 139 H23 S 0.55049 -0.18582 -0.17905 0.34956 -0.52078 140 H24 S -0.00654 0.00290 0.00168 -0.00094 -0.00384 141 H24 S 0.56661 -0.16391 -0.14032 0.31806 -0.64511 142 C5 S -0.01734 -0.00271 -0.01357 0.01272 -0.00616 143 C5 S -0.00322 0.00427 -0.00424 0.01228 -0.01819 144 C5 PX -0.01715 0.01754 0.00202 -0.00310 -0.01716 145 C5 PY -0.00065 0.00298 0.00114 0.00345 0.01792 146 C5 PZ 0.01810 0.03682 0.01230 -0.00852 0.00016 147 C5 S 0.19999 0.02523 0.17540 -0.19690 0.13720 148 C5 PX -0.00933 -0.01199 -0.01259 -0.02694 0.00162 149 C5 PY -0.03425 0.00757 -0.01260 0.03820 -0.00242 150 C5 PZ 0.02836 0.07182 0.01891 -0.00415 0.00116 151 O1 S 0.00505 0.00673 0.01576 -0.01533 -0.00234 152 O1 S -0.00087 -0.00578 -0.01181 0.01158 0.00489 153 O1 PX -0.00774 -0.01501 -0.02138 0.01296 0.01399 154 O1 PY -0.00940 -0.00199 -0.01790 0.00643 0.00473 155 O1 PZ -0.01018 -0.02242 -0.00791 0.01224 0.00298 156 O1 S -0.05712 -0.03395 -0.10860 0.11768 -0.01107 157 O1 PX 0.00356 -0.03394 -0.02073 -0.01475 0.02826 158 O1 PY -0.02624 -0.01231 -0.04575 0.03072 -0.00367 159 O1 PZ -0.01944 -0.03577 -0.00876 0.02394 0.00105 160 O2 S 0.01371 0.00354 0.01744 -0.01060 0.01388 161 O2 S -0.01019 -0.00412 -0.01406 0.00864 -0.00908 162 O2 PX 0.00072 -0.02128 -0.02436 -0.00022 0.01917 163 O2 PY 0.01646 -0.01388 -0.01054 -0.01290 0.02144 164 O2 PZ -0.01272 -0.02974 0.01040 -0.00462 -0.01414 165 O2 S -0.09063 -0.01924 -0.11213 0.06841 -0.09904 166 O2 PX -0.00399 -0.02555 -0.04859 0.01043 0.01838 167 O2 PY 0.04456 -0.01268 -0.00465 -0.03772 0.05163 168 O2 PZ -0.02394 -0.04954 0.00240 -0.00220 -0.02099 MO: 66 67 68 69 70 Eigenvalues: 0.32927 0.33252 0.34104 0.34514 0.34687 (ev): 8.95997 9.04840 9.28005 9.39176 9.43872 A A A A A 1 N2 S 0.00935 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-0.00907 0.03412 -0.02833 -0.02228 -0.01241 22 H2 S -0.05899 0.23540 -0.22615 -0.09016 -0.00144 23 N3 S -0.00262 0.02931 -0.01070 0.02240 0.02602 24 N3 S 0.00162 -0.01713 -0.00136 -0.00897 -0.01148 25 N3 PX -0.00058 0.04007 0.03263 -0.00079 -0.00368 26 N3 PY 0.01413 -0.04096 0.00878 0.05072 0.03523 27 N3 PZ -0.00486 0.02614 0.02241 -0.00069 -0.00064 28 N3 S 0.01996 -0.26168 0.13021 -0.25538 -0.28023 29 N3 PX -0.00216 0.11288 0.12767 -0.00482 -0.01872 30 N3 PY 0.03646 -0.09788 0.01987 0.16662 0.12248 31 N3 PZ 0.01408 -0.02738 0.06271 0.03425 0.00902 32 H12 S 0.00535 0.00895 0.01993 0.02265 0.02108 33 H12 S 0.00013 0.24984 0.16283 0.20812 0.18102 34 N4 S -0.01566 0.05089 -0.00154 -0.01810 -0.00699 35 N4 S 0.00492 -0.01678 0.00188 0.00389 -0.00017 36 N4 PX -0.02370 0.09664 0.04784 -0.00318 -0.00243 37 N4 PY 0.01692 -0.06459 -0.04692 0.03718 0.00920 38 N4 PZ -0.02179 0.09584 0.05169 -0.01261 0.00813 39 N4 S 0.16870 -0.55018 0.01778 0.21958 0.10028 40 N4 PX -0.06673 0.26681 0.11271 -0.00906 0.00636 41 N4 PY 0.04245 -0.17908 -0.12086 0.11179 0.03252 42 N4 PZ -0.07254 0.32513 0.22968 -0.02148 0.02869 43 H13 S -0.00782 0.01591 -0.00746 -0.00647 -0.01092 44 H13 S -0.03472 0.03970 -0.18069 0.05570 0.00316 45 H14 S -0.00481 0.02681 0.02146 -0.01004 -0.00221 46 H14 S -0.24112 0.92702 0.42694 -0.21778 -0.03126 47 C1 S -0.00230 0.00986 -0.10352 -0.06209 -0.03943 48 C1 S 0.00362 -0.01506 0.04005 0.02693 0.01478 49 C1 PX -0.00399 -0.02333 0.02721 0.01799 0.02515 50 C1 PY 0.01249 -0.04121 -0.01957 0.05338 0.05431 51 C1 PZ 0.01504 -0.08775 -0.01104 0.05886 0.08187 52 C1 S -0.00142 -0.04868 1.38807 0.71371 0.43670 53 C1 PX 0.00814 -0.26467 0.06558 0.09745 0.14426 54 C1 PY 0.05030 -0.12446 -0.19237 0.23106 0.23991 55 C1 PZ 0.08844 -0.47713 -0.10658 0.41523 0.53507 56 H1 S -0.00513 0.02740 0.00205 -0.00876 -0.01198 57 H1 S -0.07902 0.59136 -0.59712 -0.70343 -0.67702 58 H3 S 0.00547 -0.01528 -0.00651 0.02168 0.02642 59 H3 S 0.10264 -0.51824 -0.71427 0.09734 0.35294 60 C2 S 0.00578 0.00368 -0.02973 0.06450 0.06695 61 C2 S -0.00120 0.00137 0.01294 -0.01254 -0.01287 62 C2 PX 0.00966 -0.01686 -0.01165 0.00518 -0.00935 63 C2 PY 0.00633 -0.00875 -0.10414 -0.01651 -0.00292 64 C2 PZ 0.00498 -0.03886 0.06072 -0.10275 -0.12275 65 C2 S -0.08216 -0.06581 0.42031 -0.92148 -0.96290 66 C2 PX 0.04573 -0.00828 0.11257 0.06179 -0.05455 67 C2 PY 0.03043 -0.00658 -0.62806 -0.08260 -0.00507 68 C2 PZ 0.00187 -0.08593 0.33715 -0.60551 -0.69783 69 H4 S -0.00927 0.05186 -0.01018 0.00652 0.00959 70 H4 S -0.00824 0.31614 -0.50714 1.01543 1.13155 71 H6 S 0.00679 -0.03418 -0.01649 -0.00916 -0.00880 72 H6 S 0.10941 -0.17586 -0.12330 0.12191 0.01898 73 C3 S 0.00034 -0.03276 0.09483 -0.01385 -0.02964 74 C3 S 0.00052 0.00656 -0.01356 0.00745 0.00871 75 C3 PX 0.00368 -0.03007 -0.10019 -0.04749 -0.03002 76 C3 PY 0.00696 -0.04254 -0.07200 -0.01993 -0.00057 77 C3 PZ 0.02219 -0.11636 0.01034 0.00002 -0.01818 78 C3 S -0.01648 0.48746 -1.39138 0.13140 0.37251 79 C3 PX 0.00456 -0.13628 -0.41763 -0.28766 -0.20169 80 C3 PY 0.01607 -0.16244 -0.52522 -0.21355 -0.06469 81 C3 PZ 0.10521 -0.51822 -0.01274 0.13810 0.05610 82 H5 S -0.00101 0.00907 0.03594 0.03965 0.03701 83 H5 S -0.06313 0.26228 1.16172 0.29505 0.12251 84 H8 S -0.00233 0.00662 -0.06740 -0.03254 -0.01579 85 H8 S -0.01996 -0.16501 -0.28965 -0.44211 -0.29256 86 C4 S 0.00527 -0.01489 -0.00865 0.01519 -0.02262 87 C4 S -0.00074 0.00162 0.00184 -0.01006 0.00889 88 C4 PX 0.02778 -0.01146 -0.00474 0.01711 -0.03229 89 C4 PY 0.01574 -0.04044 0.00510 -0.04738 0.02302 90 C4 PZ 0.10100 0.02239 0.00157 0.00134 0.00701 91 C4 S -0.07895 0.23575 0.11840 -0.15061 0.29368 92 C4 PX 0.08176 -0.03343 -0.03272 0.09217 -0.15559 93 C4 PY 0.07246 -0.19259 0.01046 -0.10508 0.01364 94 C4 PZ 0.31571 0.07457 0.01281 0.00197 0.03988 95 H7 S 0.00546 0.00211 0.00581 -0.00854 0.00261 96 H7 S -0.31034 -0.27807 -0.02289 -0.08073 -0.06014 97 H15 S 0.00500 -0.01989 0.02386 -0.00093 -0.01348 98 H15 S 0.13804 -0.85894 0.58104 -0.00104 -0.21031 99 H16 S -0.00448 -0.00523 0.00279 -0.00406 0.00833 100 H16 S 0.46102 -0.15233 -0.02298 -0.02684 -0.05050 101 C7 S -0.00303 0.00246 0.00023 0.03135 -0.02916 102 C7 S -0.00010 -0.00102 -0.00207 0.00490 -0.00493 103 C7 PX 0.03899 -0.00095 -0.00603 0.00120 -0.00846 104 C7 PY 0.01008 -0.01229 0.01911 -0.09164 0.08973 105 C7 PZ 0.14712 0.03126 0.00464 -0.00277 -0.00421 106 C7 S 0.04271 -0.01936 0.03027 -0.57580 0.55385 107 C7 PX 0.13534 -0.00772 -0.03835 0.10746 -0.16106 108 C7 PY 0.02775 0.00055 0.09785 -0.42782 0.46362 109 C7 PZ 0.55498 0.11264 0.01867 -0.04501 0.01471 110 H9 S -0.03564 -0.00650 -0.00553 0.02237 -0.02180 111 H9 S -0.76706 -0.09897 -0.09177 0.55831 -0.51363 112 H20 S 0.03337 0.00740 -0.00436 0.02399 -0.02518 113 H20 S 0.68261 0.17642 -0.06653 0.52549 -0.56275 114 C8 S 0.00561 -0.00837 -0.00103 -0.02986 0.02510 115 C8 S -0.00031 -0.00088 0.00094 0.00078 -0.00125 116 C8 PX 0.03954 0.00105 0.00158 0.00422 -0.00911 117 C8 PY 0.01323 -0.02221 0.01006 -0.07924 0.06552 118 C8 PZ 0.15501 0.03317 0.00250 0.00383 -0.00807 119 C8 S -0.08822 0.14270 0.00914 0.45731 -0.37246 120 C8 PX 0.14469 -0.00601 -0.00489 0.08053 -0.09200 121 C8 PY 0.04845 -0.10115 0.00322 -0.15504 0.06353 122 C8 PZ 0.56497 0.12780 0.01393 0.00015 -0.01514 123 H19 S -0.04435 -0.01372 0.00183 -0.01648 0.01804 124 H19 S -0.71299 -0.28923 0.00441 -0.41064 0.35573 125 H21 S 0.04719 0.00598 0.00451 -0.01769 0.01194 126 H21 S 0.84617 0.02996 0.03703 -0.38167 0.26433 127 C9 S -0.00241 0.01686 0.00416 -0.00840 0.01407 128 C9 S -0.00003 -0.00349 -0.00236 0.00849 -0.01037 129 C9 PX 0.03971 0.01240 0.00954 -0.05961 0.06657 130 C9 PY 0.01107 -0.01764 0.02258 -0.13071 0.13235 131 C9 PZ 0.14788 0.02973 0.00101 0.01758 -0.02855 132 C9 S 0.03735 -0.24218 -0.04334 0.06634 -0.14100 133 C9 PX 0.15635 0.06026 0.05535 -0.30905 0.35749 134 C9 PY 0.03956 -0.05959 0.11119 -0.58510 0.61310 135 C9 PZ 0.57892 0.11264 -0.00110 0.08814 -0.13819 136 H22 S -0.02411 -0.00338 -0.00458 0.01569 -0.01554 137 H22 S -0.74505 0.00389 -0.07762 0.39693 -0.33791 138 H23 S 0.00142 -0.00295 0.00640 -0.02645 0.02863 139 H23 S 0.02758 0.05723 0.16019 -0.82438 0.92178 140 H24 S 0.02251 0.00646 -0.00352 0.01719 -0.01935 141 H24 S 0.66533 0.29381 -0.04466 0.40583 -0.42805 142 C5 S 0.00049 -0.00739 0.00293 -0.01637 0.00415 143 C5 S 0.00028 0.00485 -0.00018 0.00425 0.00516 144 C5 PX -0.01393 -0.01799 -0.01207 -0.00554 0.00817 145 C5 PY -0.00244 0.00703 0.02052 -0.00920 0.02023 146 C5 PZ -0.07356 -0.01716 -0.00169 0.00828 0.00698 147 C5 S -0.00929 0.07966 -0.03159 0.15921 -0.04353 148 C5 PX -0.01798 -0.08751 -0.02200 0.00605 0.00018 149 C5 PY -0.01310 0.00684 0.04434 -0.00126 0.00508 150 C5 PZ -0.18386 -0.04855 -0.02018 0.02902 0.02798 151 O1 S 0.00045 -0.00061 -0.01315 0.01037 -0.00408 152 O1 S -0.00003 -0.00151 0.00822 -0.00606 0.00237 153 O1 PX 0.01179 0.00028 0.01285 0.01114 -0.02116 154 O1 PY 0.00652 -0.01407 0.00585 -0.00341 -0.00234 155 O1 PZ 0.04156 0.03167 0.01189 -0.01760 -0.00728 156 O1 S -0.00763 0.01900 0.09919 -0.08223 0.03247 157 O1 PX 0.02652 -0.00408 0.01309 0.03078 -0.03687 158 O1 PY 0.00835 -0.01070 0.02647 -0.02186 0.00145 159 O1 PZ 0.07610 0.05044 0.01046 -0.02723 -0.00861 160 O2 S -0.00099 0.01453 0.00707 0.01192 0.00236 161 O2 S 0.00112 -0.01260 -0.00378 -0.00837 -0.00034 162 O2 PX 0.01729 -0.01773 -0.00182 0.00094 -0.02033 163 O2 PY 0.00640 -0.02283 -0.00698 -0.00508 -0.00794 164 O2 PZ 0.05186 0.03658 0.01169 -0.01798 -0.00968 165 O2 S 0.00691 -0.09176 -0.05531 -0.08767 -0.01388 166 O2 PX 0.02595 -0.02817 -0.00868 -0.01905 -0.03148 167 O2 PY 0.00786 -0.02611 -0.00820 0.00274 -0.02610 168 O2 PZ 0.09261 0.04492 0.01219 -0.02806 -0.01955 MO: 71 72 73 74 75 Eigenvalues: 0.36253 0.37198 0.37833 0.38232 0.38563 (ev): 9.86504 10.12199 10.29487 10.40344 10.49344 A A A A A 1 N2 S -0.02632 0.03024 0.03486 -0.02398 0.00332 2 N2 S 0.01412 -0.01139 -0.01300 0.00998 -0.00133 3 N2 PX -0.00732 -0.00917 -0.01663 0.01376 -0.00290 4 N2 PY 0.01624 0.01933 0.03153 -0.02228 0.00295 5 N2 PZ 0.01817 0.02780 0.04468 -0.02511 0.00489 6 N2 S 0.26900 -0.35193 -0.40160 0.26638 -0.03484 7 N2 PX -0.05995 -0.00960 -0.03232 0.04300 -0.00455 8 N2 PY 0.10083 0.08434 0.12233 -0.08155 0.00634 9 N2 PZ 0.07518 0.10940 0.16210 -0.08584 0.01318 10 C6 S 0.01663 0.00428 0.00062 0.00199 -0.00192 11 C6 S -0.00900 -0.00693 -0.00329 -0.00229 0.00286 12 C6 PX -0.02090 -0.00434 0.00297 0.00378 0.00237 13 C6 PY 0.02165 0.02463 0.02664 -0.00833 -0.00128 14 C6 PZ -0.05022 0.07061 0.07241 -0.04488 0.00441 15 C6 S -0.20422 -0.04926 -0.01824 0.00206 0.01658 16 C6 PX -0.06660 0.05037 0.08161 -0.02332 0.00476 17 C6 PY 0.00497 0.12242 0.14619 -0.09229 0.02250 18 C6 PZ -0.09496 0.36039 0.37724 -0.21840 0.02867 19 H11 S 0.01632 -0.01530 -0.01899 0.01022 -0.00237 20 H11 S -0.20744 -0.06262 -0.14239 0.06400 -0.01453 21 H2 S 0.01680 -0.03656 -0.03474 0.02043 -0.00151 22 H2 S 0.09892 -0.18831 -0.11068 0.07329 0.00148 23 N3 S -0.00740 0.03375 0.03428 -0.01900 0.00184 24 N3 S 0.00391 -0.01587 -0.01731 0.00932 -0.00054 25 N3 PX 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0.03270 0.01736 -0.00004 -0.00144 161 O2 S 0.00241 -0.02103 -0.00908 -0.00060 0.00126 162 O2 PX -0.00312 0.00794 -0.02584 0.01895 -0.01062 163 O2 PY 0.00406 -0.00788 -0.02526 0.02034 -0.00465 164 O2 PZ 0.00335 -0.02502 -0.00759 -0.00163 -0.03647 165 O2 S 0.06253 -0.25081 -0.12648 -0.00914 0.01046 166 O2 PX 0.00868 -0.01661 -0.07699 0.00788 -0.01677 167 O2 PY 0.00115 0.01598 -0.05108 0.05153 -0.01279 168 O2 PZ 0.00522 -0.04817 -0.01550 0.00712 -0.07066 MO: 76 77 78 79 80 Eigenvalues: 0.39812 0.39942 0.42084 0.42684 0.42940 (ev): 10.83346 10.86873 11.45167 11.61484 11.68467 A A A A A 1 N2 S 0.01706 0.01892 0.03637 0.00798 0.00681 2 N2 S -0.00915 -0.01041 -0.02018 -0.01980 -0.00328 3 N2 PX -0.00196 -0.00228 -0.10058 0.01659 -0.03741 4 N2 PY 0.03068 0.03385 0.05031 0.10421 0.01569 5 N2 PZ 0.01726 0.01973 0.07026 -0.00958 0.01905 6 N2 S -0.19912 -0.21735 -0.35096 0.02915 -0.07082 7 N2 PX -0.02119 -0.01998 -0.38868 0.09732 -0.15325 8 N2 PY 0.08252 0.08282 0.18917 0.13680 0.08039 9 N2 PZ 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68 C2 PZ 0.58123 0.57669 -0.53272 0.72421 -0.11939 69 H4 S -0.01356 -0.01389 0.02366 -0.04891 0.00306 70 H4 S -0.41163 -0.41148 0.16434 -0.23660 0.06203 71 H6 S 0.02455 0.02245 -0.02247 -0.04426 0.00496 72 H6 S 1.04482 1.02546 -0.31345 -0.08775 0.08858 73 C3 S -0.01214 -0.01150 0.04332 -0.07388 0.00804 74 C3 S 0.00385 0.00383 0.00753 0.00060 0.00312 75 C3 PX -0.03889 -0.04030 -0.02552 -0.11454 -0.00685 76 C3 PY 0.02606 0.03073 0.10878 0.10888 0.02925 77 C3 PZ -0.04094 -0.03894 -0.00675 0.05716 -0.00264 78 C3 S 0.13995 0.12927 -0.76435 1.13330 -0.16140 79 C3 PX -0.37883 -0.38799 -0.08665 -0.81356 -0.05347 80 C3 PY 0.06604 0.08549 0.08327 1.07776 0.00950 81 C3 PZ -0.26199 -0.24712 0.11858 0.32266 0.02499 82 H5 S 0.00032 0.00080 0.01376 0.03579 0.00365 83 H5 S 0.32234 0.32594 0.29636 0.09266 0.08151 84 H8 S 0.00036 0.00040 -0.00927 0.02841 -0.00299 85 H8 S 0.02133 0.03737 0.46951 0.05310 0.09569 86 C4 S 0.02094 0.01849 0.01179 -0.02963 -0.02707 87 C4 S -0.00573 -0.00436 0.00004 0.01205 0.01445 88 C4 PX -0.00028 -0.03878 0.01698 0.02059 0.08289 89 C4 PY -0.01932 -0.02508 0.00251 0.00194 -0.00030 90 C4 PZ 0.09015 -0.05715 -0.07576 -0.04202 0.20545 91 C4 S -0.24528 -0.21355 -0.21436 0.34267 0.27323 92 C4 PX 0.00433 -0.15826 0.16419 0.22709 0.62165 93 C4 PY -0.06770 -0.10425 -0.02735 0.06977 0.03994 94 C4 PZ 0.39797 -0.21800 -0.42251 -0.26142 1.03439 95 H7 S -0.04874 0.01805 -0.01211 0.00792 0.03263 96 H7 S -0.41880 0.34860 0.34908 0.04516 -1.11571 97 H15 S 0.01538 0.01657 0.01142 0.05040 0.00525 98 H15 S -0.26815 -0.24483 0.35727 0.15488 0.07258 99 H16 S 0.03066 -0.03798 -0.00791 0.01314 -0.00908 100 H16 S 0.51030 -0.31778 -0.29088 -0.28387 0.84937 101 C7 S -0.02577 -0.03048 -0.00179 0.02772 0.02488 102 C7 S 0.00635 0.00796 -0.00461 -0.00895 -0.00923 103 C7 PX 0.02441 -0.02476 0.06218 0.02584 -0.01365 104 C7 PY -0.00066 -0.00034 -0.03849 -0.01818 -0.02313 105 C7 PZ 0.07133 -0.11147 0.05114 0.02752 -0.17935 106 C7 S 0.35490 0.42041 0.04212 -0.38909 -0.33596 107 C7 PX 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-0.05050 0.01304 0.00828 146 C5 PZ -0.01933 0.02500 0.02732 0.00896 -0.15872 147 C5 S 0.32026 0.31298 -0.21462 -0.39304 -0.42172 148 C5 PX 0.02421 0.06626 0.06309 0.17761 0.04606 149 C5 PY -0.13143 -0.13532 -0.06988 0.12832 0.10946 150 C5 PZ -0.05483 0.15557 0.04833 0.00877 -0.42656 151 O1 S 0.03620 0.03796 0.01568 -0.01043 -0.00577 152 O1 S -0.02613 -0.02744 -0.00963 0.00575 0.00138 153 O1 PX -0.02032 -0.03580 -0.01561 -0.01072 0.00531 154 O1 PY -0.00999 -0.01346 -0.01325 0.00582 0.01047 155 O1 PZ -0.01913 -0.06642 0.01656 -0.01772 0.08729 156 O1 S -0.27619 -0.28821 -0.11659 0.08559 0.06746 157 O1 PX 0.02054 -0.00896 -0.04953 -0.02499 -0.00846 158 O1 PY -0.05608 -0.06316 -0.03935 0.01377 0.01557 159 O1 PZ -0.02259 -0.10222 0.02565 -0.02246 0.15822 160 O2 S 0.00678 0.00456 -0.03062 -0.01450 -0.01232 161 O2 S -0.00563 -0.00442 0.01680 0.00996 0.00852 162 O2 PX -0.02015 -0.03150 0.01862 0.01092 0.01605 163 O2 PY 0.00507 0.00373 0.00755 -0.00544 -0.01421 164 O2 PZ 0.00294 -0.03668 0.01783 0.00414 0.05442 165 O2 S -0.03422 -0.01495 0.24473 0.09948 0.08588 166 O2 PX -0.04165 -0.06148 0.05411 0.00698 0.02837 167 O2 PY 0.00737 -0.00209 -0.00887 -0.01592 -0.03206 168 O2 PZ 0.01410 -0.06806 0.02369 0.00610 0.14447 MO: 81 82 83 84 85 Eigenvalues: 0.43741 0.44516 0.47009 0.47707 0.49270 (ev): 11.90265 12.11355 12.79192 12.98174 13.40695 A A A A A 1 N2 S -0.00963 -0.03822 0.00543 -0.01698 0.03311 2 N2 S -0.00640 0.00732 -0.00417 0.00990 -0.01970 3 N2 PX 0.00623 0.07540 0.06903 -0.08356 0.05681 4 N2 PY 0.01989 -0.10352 -0.02988 0.01927 0.00882 5 N2 PZ -0.01942 -0.02236 -0.00396 -0.00357 0.03352 6 N2 S 0.17760 0.38499 -0.06474 0.17761 -0.30853 7 N2 PX 0.03819 0.32813 0.30069 -0.37777 0.26108 8 N2 PY -0.05453 -0.51550 -0.17589 0.17103 -0.03755 9 N2 PZ -0.03461 0.05307 0.03278 -0.07711 0.16437 10 C6 S 0.00013 -0.00347 -0.03970 0.06959 -0.10167 11 C6 S 0.00803 -0.02501 -0.00049 -0.01598 0.02274 12 C6 PX -0.00542 -0.00905 -0.02614 0.04800 -0.05387 13 C6 PY -0.02510 -0.00658 -0.00979 0.02627 -0.00733 14 C6 PZ -0.02644 -0.06347 0.00923 -0.00537 -0.02943 15 C6 S -0.02034 0.24288 0.70605 -1.15944 1.65827 16 C6 PX 0.01026 0.27758 -0.05102 0.11810 -0.28398 17 C6 PY -0.07809 -0.24215 -0.00770 0.00123 0.02794 18 C6 PZ -0.08813 -0.02991 0.11605 -0.09299 -0.17578 19 H11 S -0.00594 -0.00785 -0.00661 0.00487 0.01157 20 H11 S 0.03202 0.11117 0.08354 -0.08519 0.01590 21 H2 S 0.01579 0.00902 -0.00947 0.00509 0.01729 22 H2 S 0.04557 -0.10512 -0.17446 0.20701 -0.19951 23 N3 S -0.01408 0.01494 0.03213 -0.03845 0.03438 24 N3 S 0.00706 -0.00828 -0.01285 0.01314 -0.01063 25 N3 PX -0.01336 0.11783 0.02939 0.00916 -0.09341 26 N3 PY -0.01456 -0.00618 0.05462 -0.07794 0.09730 27 N3 PZ -0.00879 0.03898 0.03176 -0.03458 0.03329 28 N3 S 0.16268 -0.11500 -0.37850 0.46310 -0.41782 29 N3 PX -0.04313 0.32627 0.02196 0.12250 -0.40187 30 N3 PY -0.06646 -0.00693 0.24315 -0.34663 0.41207 31 N3 PZ -0.03879 0.07984 0.12351 -0.15419 0.19209 32 H12 S -0.01792 0.03175 0.01290 0.00747 -0.04527 33 H12 S -0.20055 0.62148 0.36070 -0.22783 -0.23515 34 N4 S 0.00586 -0.00064 0.02485 -0.05031 0.07465 35 N4 S 0.00464 0.01012 -0.01040 0.01901 -0.02272 36 N4 PX 0.01459 0.01031 0.01629 -0.01699 -0.00094 37 N4 PY -0.01884 -0.03435 0.03935 -0.05515 0.02650 38 N4 PZ 0.00038 -0.03722 -0.05909 0.08651 -0.12074 39 N4 S -0.11382 -0.04443 -0.25610 0.53753 -0.88543 40 N4 PX 0.01030 -0.08862 0.01954 -0.04589 0.03075 41 N4 PY -0.04497 -0.04480 0.11933 -0.14521 0.01948 42 N4 PZ -0.02354 -0.16671 -0.22348 0.36419 -0.55007 43 H13 S 0.00850 0.00091 0.02600 -0.05559 0.04933 44 H13 S 0.00309 -0.06992 0.34756 -0.55593 0.61715 45 H14 S -0.00633 -0.02363 -0.02339 0.02998 -0.04103 46 H14 S 0.08653 -0.11932 -0.18139 0.19754 -0.19578 47 C1 S 0.00385 0.09235 0.00732 0.00310 -0.02088 48 C1 S -0.00008 -0.02004 0.00415 -0.01139 0.01756 49 C1 PX 0.04048 0.19548 0.00818 0.01117 -0.03355 50 C1 PY -0.00568 0.01028 -0.04648 0.06059 -0.03304 51 C1 PZ -0.00316 -0.11325 -0.01384 0.00437 -0.01983 52 C1 S -0.01654 -1.26372 -0.11287 -0.02125 0.24670 53 C1 PX 0.37117 1.12852 0.13808 -0.09106 -0.11611 54 C1 PY -0.04292 0.35610 -0.30380 0.41258 -0.23694 55 C1 PZ -0.08907 -0.70941 -0.07036 0.01523 -0.04536 56 H1 S 0.00522 -0.04513 -0.00819 0.00029 0.00243 57 H1 S -0.21424 -0.30822 0.06218 -0.08330 0.11200 58 H3 S -0.02261 -0.06079 -0.00905 0.00848 0.00649 59 H3 S -0.10941 -0.34811 -0.05116 0.05238 -0.16929 60 C2 S 0.00641 -0.04130 -0.00861 0.01615 -0.00280 61 C2 S 0.00731 -0.00340 0.00252 -0.00886 -0.00280 62 C2 PX -0.12075 0.01061 -0.03197 0.07225 -0.02485 63 C2 PY 0.06769 0.16556 -0.02967 0.06115 -0.05473 64 C2 PZ -0.01634 -0.05801 0.01003 -0.01026 0.03273 65 C2 S -0.11403 0.61493 0.12974 -0.24552 0.08055 66 C2 PX -0.74925 -0.08658 -0.26991 0.51585 -0.23758 67 C2 PY 0.49058 1.42934 -0.07813 0.25246 -0.26791 68 C2 PZ -0.06166 -0.29717 0.02738 0.00554 0.08093 69 H4 S -0.00335 0.01285 0.00982 -0.01761 0.01082 70 H4 S 0.02943 0.05188 -0.07379 0.08796 -0.11074 71 H6 S -0.04064 0.01922 -0.02290 0.05569 -0.03991 72 H6 S -0.64676 -0.08394 -0.33263 0.69553 -0.32104 73 C3 S -0.02101 -0.00870 -0.00063 -0.00212 0.00356 74 C3 S -0.00466 -0.02184 -0.00632 0.00545 0.00059 75 C3 PX -0.07643 -0.11063 -0.00814 0.00794 0.00410 76 C3 PY 0.03961 -0.06264 -0.02713 0.01756 0.00660 77 C3 PZ 0.05358 0.08870 0.00858 -0.00595 -0.01186 78 C3 S 0.37774 0.34819 0.07704 -0.03347 -0.05125 79 C3 PX -0.41231 -0.68505 0.01972 -0.09736 0.09923 80 C3 PY 0.44594 -0.05693 0.00785 -0.06860 0.04576 81 C3 PZ 0.34467 0.51243 0.03029 -0.02923 -0.04938 82 H5 S 0.01660 -0.02056 -0.00622 0.00080 0.00281 83 H5 S 0.12507 0.39151 -0.01624 0.05082 -0.03364 84 H8 S 0.02625 0.05786 0.00931 -0.00541 -0.00927 85 H8 S -0.02763 -0.55105 -0.06657 -0.01240 0.08517 86 C4 S 0.05457 -0.02054 0.02967 -0.04294 -0.04016 87 C4 S -0.02582 0.00447 -0.00876 0.00965 0.00347 88 C4 PX 0.01159 -0.04663 0.16576 0.00721 -0.14162 89 C4 PY 0.03353 -0.00909 -0.08494 0.05459 0.05827 90 C4 PZ 0.07945 -0.00401 -0.03261 -0.02773 0.05950 91 C4 S -0.60744 0.28588 -0.42893 0.61885 0.63274 92 C4 PX -0.35981 -0.14465 0.98166 -0.40061 -0.95950 93 C4 PY 0.01090 0.02038 -0.76014 -0.06922 0.11867 94 C4 PZ 0.52124 -0.05543 -0.21698 0.01363 0.33004 95 H7 S -0.01442 0.01213 -0.02382 0.00763 0.02140 96 H7 S -0.05174 -0.00513 -0.36132 -0.07497 -0.09856 97 H15 S 0.01283 -0.00759 -0.00800 0.00920 0.00173 98 H15 S 0.30936 0.48966 0.01950 -0.03086 -0.03014 99 H16 S -0.03962 0.01800 -0.02777 0.02029 0.00684 100 H16 S 0.64184 -0.14404 -0.31341 -0.23813 0.05316 101 C7 S -0.04834 0.02078 -0.01679 0.08051 0.08649 102 C7 S 0.01640 -0.00334 0.00276 -0.00461 -0.00855 103 C7 PX -0.04424 -0.02497 0.23077 0.06396 -0.04772 104 C7 PY 0.02450 0.02470 0.00267 0.17160 0.16096 105 C7 PZ -0.05597 0.02107 -0.05998 -0.00758 -0.00084 106 C7 S 0.65960 -0.29484 0.28315 -1.22038 -1.32086 107 C7 PX -0.48417 -0.02582 1.49254 0.47279 -0.20205 108 C7 PY 0.43429 0.07061 0.03222 1.10076 1.01977 109 C7 PZ -0.29255 0.09490 -0.39074 -0.06828 -0.02255 110 H9 S 0.00760 -0.00766 0.00488 -0.02796 -0.03163 111 H9 S -0.13666 -0.03153 -0.06337 -0.30136 -0.13253 112 H20 S -0.00077 -0.00573 0.00534 -0.02618 -0.03187 113 H20 S -0.80728 0.11507 -0.09178 -0.19931 -0.23005 114 C8 S 0.05630 -0.02347 -0.00883 -0.04497 -0.05732 115 C8 S -0.00991 0.00220 -0.00372 0.00534 0.00422 116 C8 PX 0.07497 -0.04061 0.17018 0.15987 0.00332 117 C8 PY -0.13039 0.04613 0.05874 0.07147 0.08199 118 C8 PZ -0.00802 0.00659 -0.04294 -0.04130 -0.00217 119 C8 S -0.76521 0.34591 0.16587 0.68375 0.90112 120 C8 PX 0.65167 -0.21919 0.89209 1.21024 0.46070 121 C8 PY -0.96240 0.28560 0.59776 0.46984 0.39917 122 C8 PZ -0.06114 0.02597 -0.22762 -0.31682 -0.11595 123 H19 S -0.03644 0.01129 0.01315 0.01828 0.02060 124 H19 S -0.36905 0.08269 0.26115 0.03658 -0.03836 125 H21 S -0.05848 0.01568 0.01183 0.02388 0.01629 126 H21 S -0.30456 0.05874 0.26184 0.03602 -0.04339 127 C9 S -0.03079 0.01583 -0.00781 -0.00210 0.02139 128 C9 S -0.00655 -0.00349 0.02105 -0.00653 -0.01992 129 C9 PX 0.11127 -0.05792 0.13840 0.00984 -0.08095 130 C9 PY -0.11011 0.01992 -0.00912 -0.10122 -0.05814 131 C9 PZ -0.02099 0.01326 -0.03441 -0.00057 0.02111 132 C9 S 0.51825 -0.21061 -0.06535 0.12822 -0.14352 133 C9 PX 0.87405 -0.37152 0.40666 0.08538 -0.38636 134 C9 PY -0.61526 0.15133 -0.34835 -0.63387 -0.18963 135 C9 PZ -0.16686 0.08381 -0.09513 -0.01385 0.10533 136 H22 S 0.02369 -0.01286 0.02960 -0.00624 -0.03789 137 H22 S 0.25708 -0.03176 0.18243 0.35291 0.17525 138 H23 S 0.01433 -0.00558 0.00436 0.04875 0.03171 139 H23 S 0.11127 -0.14657 0.34153 -0.26477 -0.36885 140 H24 S 0.04275 -0.01705 0.03038 -0.00850 -0.03472 141 H24 S 0.35821 -0.04972 0.18302 0.34541 0.18758 142 C5 S -0.03453 -0.00705 0.02697 0.02191 -0.01932 143 C5 S 0.00926 0.00428 -0.02531 -0.00841 -0.02183 144 C5 PX -0.11216 -0.00285 0.05517 0.02600 -0.03634 145 C5 PY -0.06047 0.05233 0.00695 0.03584 -0.01864 146 C5 PZ -0.03575 0.01099 -0.02688 0.02076 -0.02924 147 C5 S 0.51787 0.06592 -0.30097 -0.08657 0.48263 148 C5 PX -0.30293 0.01643 0.10545 -0.14312 -0.22584 149 C5 PY -0.28554 0.13046 0.17809 0.14143 0.01561 150 C5 PZ -0.10475 0.04760 -0.02919 0.07612 -0.01402 151 O1 S -0.00354 -0.00607 0.01552 -0.03294 0.01011 152 O1 S 0.00745 0.00326 -0.01732 0.01579 -0.00251 153 O1 PX 0.05467 -0.01885 0.01120 -0.03642 -0.07170 154 O1 PY 0.00801 -0.02098 -0.00604 0.03077 -0.07523 155 O1 PZ 0.05084 -0.00938 0.01627 -0.03922 0.05732 156 O1 S -0.01446 0.05120 -0.07176 0.31444 -0.08661 157 O1 PX 0.10899 -0.03014 -0.03299 -0.06114 -0.13399 158 O1 PY 0.04243 -0.02674 -0.04205 0.09771 -0.12322 159 O1 PZ 0.07446 -0.01496 0.03739 -0.05951 0.09856 160 O2 S -0.00722 0.02758 0.01018 0.00160 0.01588 161 O2 S 0.00476 -0.01677 -0.01175 0.00081 -0.00929 162 O2 PX 0.01913 -0.01761 -0.00210 0.06093 0.02480 163 O2 PY 0.03690 -0.01484 -0.06321 0.02101 0.05827 164 O2 PZ 0.02708 -0.01964 -0.01099 -0.01532 0.00030 165 O2 S 0.06336 -0.22054 -0.07057 -0.04681 -0.16193 166 O2 PX 0.08422 -0.06328 -0.04890 0.10051 0.05339 167 O2 PY 0.06257 -0.00139 -0.10989 0.06376 0.14756 168 O2 PZ 0.05600 -0.04159 -0.00757 -0.03216 0.01188 MO: 86 87 88 89 90 Eigenvalues: 0.53961 0.58278 0.62902 0.64753 0.65051 (ev): 14.68353 15.85826 17.11665 17.62032 17.70139 A A A A A 1 N2 S 0.05381 -0.04054 0.00949 0.00192 0.07431 2 N2 S -0.01894 0.01232 -0.00964 0.00958 -0.00851 3 N2 PX 0.09731 -0.03384 0.14942 0.00291 0.10350 4 N2 PY -0.06149 0.02408 -0.12668 -0.02012 0.00207 5 N2 PZ 0.11438 -0.09145 0.00493 0.00495 0.15262 6 N2 S -0.73060 0.54861 -0.28889 -0.14821 -1.32921 7 N2 PX 0.55207 -0.28233 0.76221 0.15471 0.61849 8 N2 PY -0.25275 0.06608 -0.75418 -0.12033 0.02796 9 N2 PZ 0.53419 -0.41580 -0.02546 0.05613 0.90399 10 C6 S -0.11551 0.07143 0.00373 0.03149 0.00262 11 C6 S 0.03068 -0.04524 -0.03430 -0.07369 -0.00430 12 C6 PX 0.02787 -0.06675 0.01142 0.12567 0.29304 13 C6 PY 0.02394 0.01885 0.10992 0.06407 -0.21879 14 C6 PZ 0.02184 0.00133 0.23369 0.01935 0.05654 15 C6 S 1.97333 -1.14447 0.15677 -0.27067 -0.02538 16 C6 PX 0.41921 -0.44123 0.19509 0.27407 2.03801 17 C6 PY -0.09789 0.26539 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-0.06169 136 H22 S 0.08660 -0.00008 -0.00910 -0.34560 0.00075 137 H22 S -0.05187 0.00138 0.00069 0.04798 -0.00571 138 H23 S -0.11395 0.00609 0.01598 -0.00443 0.03903 139 H23 S 0.14523 -0.00077 -0.00498 0.00119 -0.01172 140 H24 S 0.08752 0.00146 -0.01130 0.34879 -0.07975 141 H24 S -0.05094 -0.00028 0.00108 -0.04891 0.01163 142 C5 S 0.01411 0.00123 0.00327 0.00129 0.02675 143 C5 S -0.04373 -0.00900 -0.00615 -0.00590 -0.09722 144 C5 PX -0.14523 -0.00538 -0.00799 -0.03136 -0.31476 145 C5 PY 0.14684 0.00373 -0.01991 -0.01049 -0.16829 146 C5 PZ 0.03593 0.07096 -0.00162 -0.10965 -0.20158 147 C5 S -0.09236 -0.02681 -0.02810 -0.00423 -0.19903 148 C5 PX -1.13993 0.00813 0.02059 0.01330 0.34951 149 C5 PY 1.95554 0.04912 -0.03203 0.00633 0.12684 150 C5 PZ 0.14919 -0.08039 0.00208 0.03421 0.20070 151 O1 S -0.07208 0.00410 0.00082 -0.00037 -0.01322 152 O1 S 0.00593 -0.01241 0.00126 0.00033 0.01528 153 O1 PX -0.17679 -0.02009 0.00632 -0.00057 -0.04053 154 O1 PY -0.03778 -0.03061 0.01145 -0.00021 0.01359 155 O1 PZ 0.04729 0.04275 0.00216 0.00554 -0.03896 156 O1 S 1.11647 -0.00991 -0.01865 0.00163 0.02437 157 O1 PX -0.66269 -0.02522 -0.00091 -0.00272 -0.06773 158 O1 PY 0.02179 -0.01147 -0.00196 0.00085 0.02685 159 O1 PZ 0.17193 0.02100 -0.00056 -0.00191 -0.02281 160 O2 S 0.07974 0.00308 -0.00197 -0.00061 -0.01014 161 O2 S -0.01272 -0.00611 -0.00336 0.00097 0.00460 162 O2 PX 0.08910 -0.00986 -0.02078 -0.00471 -0.04318 163 O2 PY 0.12632 -0.00613 -0.02112 -0.00313 -0.06352 164 O2 PZ -0.01823 0.00718 -0.00291 -0.00870 -0.01520 165 O2 S -1.23776 -0.02512 0.03581 0.00161 0.05740 166 O2 PX 0.16199 -0.00218 0.00089 -0.00118 -0.04058 167 O2 PY 0.59898 0.01111 -0.02251 -0.00354 -0.11344 168 O2 PZ -0.05128 0.01163 0.00100 0.00038 -0.02522 MO: 96 97 98 99 100 Eigenvalues: 0.94607 0.95267 0.96525 0.96978 0.97941 (ev): 25.74388 25.92351 26.26575 26.38899 26.65114 A A A A A 1 N2 S 0.01477 0.03285 -0.00097 -0.00437 0.00091 2 N2 S 0.00702 -0.03483 0.00332 0.00206 0.00847 3 N2 PX 0.03224 -0.00945 0.01282 0.01888 0.00624 4 N2 PY -0.08047 -0.02258 -0.01170 0.05748 -0.04971 5 N2 PZ 0.03277 0.01784 0.00145 -0.02605 0.01433 6 N2 S 0.33442 -0.03918 -0.06043 0.04388 0.00453 7 N2 PX 0.02051 -0.05251 0.01518 0.01215 0.00213 8 N2 PY 0.04506 0.11489 0.01078 0.02790 0.01524 9 N2 PZ -0.03102 0.07144 0.00004 -0.00150 -0.04139 10 C6 S -0.01372 -0.01429 -0.00048 -0.00253 -0.00016 11 C6 S 0.12612 0.08189 -0.00635 0.05268 -0.00913 12 C6 PX 0.44458 -0.21475 -0.01980 0.05261 0.03771 13 C6 PY -0.02899 0.38397 0.03241 0.09562 -0.02128 14 C6 PZ 0.61413 0.72198 -0.04429 -0.02203 0.00370 15 C6 S -0.12171 -0.01832 0.01507 -0.05308 0.00793 16 C6 PX -0.64915 0.29634 0.04831 -0.06714 -0.09206 17 C6 PY 0.01677 -0.56319 -0.00729 -0.16253 0.09064 18 C6 PZ -0.84334 -0.94866 0.10931 -0.04065 0.02238 19 H11 S 0.06991 0.31895 -0.00635 -0.06101 0.05014 20 H11 S 0.04076 -0.04505 -0.00428 0.02360 -0.01131 21 H2 S 0.15982 0.13017 -0.01431 0.04296 -0.02468 22 H2 S -0.01551 -0.00422 0.01100 -0.01934 0.00344 23 N3 S 0.00661 0.02057 -0.00131 0.00501 0.00073 24 N3 S -0.00234 -0.02439 0.00003 -0.00514 -0.00129 25 N3 PX 0.00506 -0.02601 -0.01659 0.01596 -0.00025 26 N3 PY -0.03786 -0.00309 0.01773 -0.00268 0.00065 27 N3 PZ -0.00106 0.01753 -0.00940 0.00491 -0.00108 28 N3 S -0.10535 0.25962 0.02857 0.01049 -0.06175 29 N3 PX 0.07886 -0.01533 -0.02945 0.04993 -0.00865 30 N3 PY -0.01628 0.00735 -0.00276 0.00897 0.02402 31 N3 PZ 0.09070 0.08228 -0.01703 -0.00607 0.01851 32 H12 S 0.01408 -0.05952 0.00048 0.02196 0.00849 33 H12 S -0.05202 0.08893 -0.06645 0.05850 -0.00826 34 N4 S -0.01530 -0.00665 -0.00268 -0.00444 -0.00119 35 N4 S 0.03498 0.00938 -0.00114 0.01148 -0.00238 36 N4 PX 0.06239 -0.06018 -0.00170 0.02489 -0.01202 37 N4 PY 0.00792 0.03087 0.00702 -0.00964 0.00512 38 N4 PZ 0.01895 0.03349 -0.00547 -0.00344 -0.00129 39 N4 S -0.23063 -0.38336 0.04459 -0.01170 0.02060 40 N4 PX 0.08040 -0.02198 -0.01859 -0.01544 0.02047 41 N4 PY -0.01782 0.00495 0.01149 -0.02047 -0.00882 42 N4 PZ 0.03910 0.07634 0.00493 -0.02776 0.01409 43 H13 S 0.13207 0.04253 -0.05720 -0.02581 -0.05004 44 H13 S -0.14122 -0.09250 0.06457 -0.07348 0.05840 45 H14 S -0.03561 0.14619 -0.01179 -0.01143 0.00076 46 H14 S -0.05095 -0.13974 -0.01194 0.00195 -0.01484 47 C1 S 0.00586 -0.01473 0.00237 0.00318 0.00241 48 C1 S 0.00779 -0.02884 -0.00631 -0.00374 0.00232 49 C1 PX -0.00632 0.03547 0.05266 0.05994 0.03781 50 C1 PY 0.00911 0.16187 0.02085 0.04283 0.04129 51 C1 PZ -0.28126 0.16976 -0.00195 -0.12736 0.01922 52 C1 S -0.04330 0.29716 -0.01829 -0.08158 -0.00624 53 C1 PX -0.04920 -0.14677 -0.09095 -0.06336 -0.11039 54 C1 PY 0.00997 -0.18021 -0.03445 -0.08545 -0.03552 55 C1 PZ 0.42114 -0.25329 0.00458 0.21493 -0.01007 56 H1 S -0.07947 0.06473 0.03215 0.00867 0.03214 57 H1 S 0.08712 -0.06041 0.01556 0.00817 0.02773 58 H3 S 0.14009 -0.20983 -0.00127 0.10217 -0.01749 59 H3 S 0.02787 -0.08054 0.01174 0.02763 0.03031 60 C2 S -0.00160 0.00746 0.00267 0.00130 -0.00422 61 C2 S 0.04050 0.01026 -0.00927 -0.00946 0.02459 62 C2 PX -0.06799 -0.14173 0.00364 0.03561 -0.08399 63 C2 PY 0.22541 -0.00848 0.00625 -0.13619 0.10399 64 C2 PZ 0.15835 0.02301 0.03576 0.01932 0.03281 65 C2 S -0.21293 -0.20868 -0.06073 0.02209 -0.10971 66 C2 PX 0.19480 0.10718 0.05584 -0.05225 0.13930 67 C2 PY -0.22278 -0.10944 -0.00426 0.11028 -0.11158 68 C2 PZ -0.25352 0.02081 -0.03374 -0.01862 -0.08481 69 H4 S 0.20352 0.02688 0.00943 -0.00018 0.03313 70 H4 S -0.02398 0.01802 0.00884 -0.00245 0.01736 71 H6 S -0.06341 0.13224 0.03340 -0.01434 0.03551 72 H6 S 0.12046 -0.03866 0.02888 -0.01429 -0.00350 73 C3 S -0.00135 0.00117 0.00031 -0.00176 0.00206 74 C3 S 0.02559 -0.00522 0.00214 0.00132 0.00626 75 C3 PX 0.32122 -0.18593 0.01685 -0.07691 0.08634 76 C3 PY 0.03597 -0.21727 -0.00704 0.09661 -0.06608 77 C3 PZ 0.26362 -0.16514 -0.03352 0.12462 -0.11777 78 C3 S -0.18375 -0.04962 -0.02267 0.07468 -0.11594 79 C3 PX -0.52551 0.34012 -0.02903 0.09302 -0.11411 80 C3 PY -0.08984 0.35484 -0.00238 -0.11178 0.05618 81 C3 PZ -0.41895 0.26391 0.05138 -0.19327 0.19268 82 H5 S 0.37137 -0.26244 -0.00210 -0.00122 0.01561 83 H5 S -0.01064 0.02423 0.01281 -0.01234 0.01781 84 H8 S -0.00384 0.18791 -0.00140 0.01916 -0.00594 85 H8 S -0.01119 -0.00874 -0.00663 -0.01238 -0.00452 86 C4 S 0.00316 -0.00023 0.03474 -0.02423 -0.03468 87 C4 S -0.01462 0.00657 -0.08493 0.05412 0.01545 88 C4 PX -0.02533 -0.01673 -0.00433 0.11579 0.49890 89 C4 PY -0.00171 -0.02812 0.03335 0.00395 0.35902 90 C4 PZ 0.00500 0.02072 0.17615 0.22915 -0.13309 91 C4 S 0.07029 -0.06550 0.07085 0.02448 0.40539 92 C4 PX 0.07267 -0.01683 0.37698 -0.40054 -0.51231 93 C4 PY -0.00137 0.04369 -0.42069 0.28154 -0.42189 94 C4 PZ -0.02007 -0.01701 -0.34575 -0.30603 0.13650 95 H7 S -0.01427 0.03748 0.13870 0.28793 -0.15402 96 H7 S 0.00669 -0.00125 -0.08036 -0.00148 -0.09030 97 H15 S -0.22327 0.13590 0.02263 -0.11072 0.09443 98 H15 S 0.05000 -0.00001 0.00062 -0.00461 0.02070 99 H16 S -0.00109 -0.00410 -0.23561 -0.25044 -0.15585 100 H16 S 0.00360 0.00554 -0.01251 0.07151 -0.09202 101 C7 S -0.00270 0.00168 -0.04162 0.02798 -0.00246 102 C7 S -0.00094 0.00014 -0.00082 0.00480 0.01687 103 C7 PX 0.02893 -0.00913 0.37880 -0.14549 -0.11542 104 C7 PY -0.02273 0.02314 -0.34944 0.24678 -0.15297 105 C7 PZ -0.01074 0.01376 0.04811 0.25110 0.02925 106 C7 S 0.05196 -0.02063 0.80461 -0.58647 -0.21941 107 C7 PX -0.02075 0.00579 -0.29138 0.05382 -0.01021 108 C7 PY 0.02016 -0.04221 0.25300 -0.17317 0.52755 109 C7 PZ 0.01450 -0.02240 -0.13552 -0.32348 -0.00590 110 H9 S -0.01703 0.01915 -0.05303 0.33439 -0.00060 111 H9 S -0.00893 0.00841 -0.12735 0.00585 -0.08777 112 H20 S -0.00946 -0.00470 -0.30858 -0.06613 -0.00208 113 H20 S -0.00627 0.00987 -0.06681 0.11839 -0.09012 114 C8 S 0.00076 -0.00028 0.01262 -0.00842 0.00426 115 C8 S 0.00054 0.00444 0.00096 -0.00369 -0.08788 116 C8 PX -0.01157 0.03115 -0.10149 -0.00336 -0.39123 117 C8 PY -0.00295 -0.01588 0.04017 -0.03415 0.30160 118 C8 PZ 0.00543 -0.01702 -0.03753 -0.07495 0.09262 119 C8 S -0.02672 -0.02071 -0.30774 0.22261 0.59088 120 C8 PX 0.00763 -0.02587 -0.07723 0.12778 0.41250 121 C8 PY -0.02103 0.04205 -0.38889 0.26896 -0.54214 122 C8 PZ -0.00708 0.01914 0.08860 0.03116 -0.09316 123 H19 S 0.01043 -0.00003 0.00368 -0.09452 -0.20743 124 H19 S -0.00386 0.00843 -0.02482 0.07423 -0.05028 125 H21 S 0.00660 0.01639 0.10434 0.02624 -0.20698 126 H21 S -0.00460 0.00352 -0.07981 -0.00508 -0.04934 127 C9 S 0.00052 -0.00048 0.00557 -0.00397 -0.00499 128 C9 S -0.00419 0.00472 -0.04623 0.02957 -0.02591 129 C9 PX -0.02923 -0.00277 -0.40487 0.17524 0.32105 130 C9 PY -0.02121 0.02748 -0.27492 0.14240 -0.33047 131 C9 PZ 0.01190 -0.02263 -0.12038 -0.38009 -0.07363 132 C9 S 0.01523 -0.02657 0.13946 -0.06758 0.36608 133 C9 PX 0.04845 0.00250 0.66563 -0.28424 -0.42910 134 C9 PY 0.03852 -0.04945 0.56804 -0.32048 0.52577 135 C9 PZ -0.01882 0.03645 0.19503 0.62673 0.09736 136 H22 S -0.01140 -0.00101 -0.34034 -0.13594 -0.15168 137 H22 S 0.00049 0.00515 0.00590 0.02696 -0.07298 138 H23 S 0.03341 -0.01268 0.36978 -0.23198 -0.11907 139 H23 S -0.00239 0.00008 0.00820 -0.01743 0.00626 140 H24 S -0.01843 0.03424 -0.01622 0.33118 -0.15162 141 H24 S 0.00228 0.00000 -0.02602 -0.01308 -0.07260 142 C5 S 0.00513 -0.01075 -0.00072 0.00539 0.02827 143 C5 S -0.02328 0.03354 -0.00916 -0.00175 -0.07254 144 C5 PX -0.06871 0.06229 -0.05974 0.13895 0.20931 145 C5 PY -0.05938 0.05766 0.05486 -0.01980 0.05364 146 C5 PZ -0.01941 0.04887 0.34292 0.39254 -0.04826 147 C5 S -0.05990 0.05456 -0.05723 -0.00349 0.28539 148 C5 PX 0.07905 -0.03671 -0.30312 0.17921 -0.00174 149 C5 PY 0.08953 -0.08087 0.53857 -0.37418 0.06379 150 C5 PZ 0.01575 -0.04622 -0.19298 -0.31304 -0.00636 151 O1 S -0.00120 0.00259 -0.01992 0.01067 0.00487 152 O1 S -0.00877 -0.00434 0.00293 0.00412 0.00643 153 O1 PX -0.02097 0.01144 -0.01369 0.00646 -0.01026 154 O1 PY -0.00816 -0.01942 0.03026 -0.01270 -0.05084 155 O1 PZ -0.00298 -0.01157 0.00292 -0.00755 0.00982 156 O1 S 0.03328 -0.01406 0.29477 -0.20600 -0.06924 157 O1 PX -0.00996 0.04456 -0.16614 0.11440 0.02449 158 O1 PY 0.01115 0.00612 0.02723 -0.01543 -0.07357 159 O1 PZ -0.01036 -0.00213 0.06997 0.01023 -0.00133 160 O2 S 0.00062 0.00390 0.02155 -0.01573 0.00270 161 O2 S -0.00709 -0.00377 -0.01304 0.00842 0.00456 162 O2 PX -0.03191 0.00905 0.03395 -0.02998 -0.04736 163 O2 PY -0.02238 0.02598 0.02721 -0.03081 -0.03234 164 O2 PZ -0.00007 0.00361 0.00273 0.02166 0.00969 165 O2 S -0.01167 -0.00256 -0.32167 0.22925 -0.08464 166 O2 PX -0.00699 -0.00341 0.02363 -0.01383 -0.03670 167 O2 PY -0.01899 0.01771 0.14420 -0.10989 0.02585 168 O2 PZ -0.00301 0.00207 0.01437 0.03823 0.00806 MO: 101 102 103 104 105 Eigenvalues: 0.98727 0.99111 1.02645 1.04482 1.05210 (ev): 26.86507 26.96949 27.93101 28.43093 28.62902 A A A A A 1 N2 S -0.00638 0.01705 0.00082 0.00281 0.00107 2 N2 S 0.04502 -0.03841 -0.00518 -0.01222 0.00838 3 N2 PX 0.06238 -0.04115 0.01432 -0.02519 0.12848 4 N2 PY -0.14550 -0.00732 0.00798 0.09883 -0.09300 5 N2 PZ 0.02923 0.02981 0.00240 -0.03415 0.01773 6 N2 S -0.02083 0.05638 0.09983 -0.16670 0.30746 7 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0.02567 0.00873 27 N3 PZ -0.01481 -0.03536 0.00305 -0.02246 0.01383 28 N3 S -0.25246 0.02869 -0.08736 0.28788 -0.34220 29 N3 PX -0.05178 0.02369 0.00289 0.08423 -0.04706 30 N3 PY 0.12325 -0.02856 0.03160 -0.08101 0.09772 31 N3 PZ 0.02491 -0.01435 0.02078 -0.07645 0.06016 32 H12 S 0.00665 -0.05276 -0.00836 0.05640 0.02100 33 H12 S -0.04438 0.00700 0.04647 0.05392 -0.07595 34 N4 S 0.00223 -0.00060 0.00123 -0.00209 -0.01620 35 N4 S -0.01746 -0.00944 0.00745 0.00837 0.00471 36 N4 PX -0.03461 0.05173 -0.01915 0.05077 -0.00651 37 N4 PY 0.00026 0.00181 -0.02561 0.01340 -0.00321 38 N4 PZ -0.03638 -0.00240 0.00213 0.00612 -0.03540 39 N4 S 0.19253 -0.02753 -0.02848 -0.04396 0.16913 40 N4 PX 0.11026 -0.01167 0.06220 -0.12726 0.07539 41 N4 PY -0.06174 0.08188 -0.00905 0.05821 -0.07654 42 N4 PZ 0.06392 -0.03760 0.01875 -0.08116 0.07444 43 H13 S -0.14199 0.10963 0.01752 -0.01824 -0.15300 44 H13 S 0.06436 -0.10439 -0.00630 -0.02211 0.02058 45 H14 S 0.06985 -0.05983 0.04893 -0.02669 -0.07887 46 H14 S 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0.09895 0.00237 0.10653 -0.11953 86 C4 S 0.00111 -0.00207 -0.00453 -0.00485 -0.00275 87 C4 S 0.01005 -0.01518 0.01630 0.00731 -0.00566 88 C4 PX -0.10808 0.00760 -0.13717 -0.03191 -0.02313 89 C4 PY -0.06440 -0.02217 0.26590 0.08732 0.04497 90 C4 PZ 0.06701 0.08079 0.06493 -0.02224 0.00714 91 C4 S -0.05497 0.23052 -0.10769 0.05807 0.17531 92 C4 PX 0.04033 0.02971 -0.06863 0.00665 0.09708 93 C4 PY 0.16300 0.16175 -0.65246 -0.13369 -0.01349 94 C4 PZ -0.08836 -0.16794 -0.06135 0.12643 0.02204 95 H7 S 0.06428 0.06468 -0.05199 -0.05903 -0.02810 96 H7 S 0.03561 0.02459 -0.09337 -0.02457 0.00555 97 H15 S 0.31630 0.15439 0.01166 0.04143 -0.01679 98 H15 S 0.09352 -0.00619 -0.00636 0.04428 -0.06803 99 H16 S -0.00457 -0.07203 -0.11218 -0.01422 -0.02202 100 H16 S 0.03804 0.03148 -0.09660 -0.02214 0.00176 101 C7 S 0.00927 0.00410 0.01941 0.00959 0.00385 102 C7 S -0.00580 0.00947 -0.09281 -0.02529 -0.00608 103 C7 PX -0.00983 0.01246 -0.09377 -0.05775 -0.05112 104 C7 PY 0.11116 0.07685 -0.31424 -0.04453 0.01321 105 C7 PZ 0.04070 0.08209 0.12308 -0.24947 -0.17577 106 C7 S -0.10965 -0.16805 0.48196 0.04727 -0.02764 107 C7 PX 0.01659 -0.01548 0.14180 0.07740 0.07345 108 C7 PY -0.17387 -0.08398 0.69401 0.15108 0.01501 109 C7 PZ -0.04590 -0.09033 -0.15234 0.28155 0.20307 110 H9 S 0.06849 0.11185 -0.10108 -0.16395 -0.09663 111 H9 S 0.02342 -0.01972 -0.08454 0.06715 0.04884 112 H20 S 0.00486 -0.02275 -0.22150 0.13915 0.11030 113 H20 S 0.05495 0.04693 -0.02645 -0.08061 -0.04517 114 C8 S -0.00410 -0.00044 -0.03481 -0.01381 -0.00460 115 C8 S 0.02189 -0.00288 0.06218 0.02671 0.00902 116 C8 PX 0.08698 -0.03979 0.24196 0.00921 -0.04251 117 C8 PY -0.08633 -0.04906 0.47789 0.13519 0.00469 118 C8 PZ -0.02337 0.00767 -0.03972 -0.12152 -0.08380 119 C8 S -0.08700 0.02695 0.14374 0.02784 -0.00291 120 C8 PX -0.05729 0.07939 -0.14018 0.08847 0.11515 121 C8 PY 0.20975 0.12241 -0.76928 -0.19567 0.01283 122 C8 PZ 0.00241 -0.04705 -0.02941 0.26515 0.19135 123 H19 S 0.03966 0.01350 -0.18148 -0.12954 -0.06130 124 H19 S 0.02746 0.03149 -0.12187 -0.08360 -0.03598 125 H21 S 0.04450 0.01803 -0.21645 0.01107 0.04867 126 H21 S 0.01221 -0.00117 -0.15128 0.00338 0.02695 127 C9 S 0.00077 -0.00112 0.01785 0.00652 0.00313 128 C9 S 0.01191 0.00828 -0.07634 -0.02455 -0.00736 129 C9 PX -0.02841 0.03641 -0.37142 -0.01969 0.02445 130 C9 PY 0.12297 0.00479 0.31999 0.11322 0.05882 131 C9 PZ -0.04867 -0.12380 -0.02254 0.31185 0.21287 132 C9 S -0.10333 -0.00321 0.06372 0.02997 0.00361 133 C9 PX 0.01745 -0.04409 0.45886 -0.03321 -0.06927 134 C9 PY -0.22337 -0.04505 -0.40190 -0.16680 -0.10813 135 C9 PZ 0.09102 0.20950 0.09339 -0.57221 -0.40118 136 H22 S 0.02845 -0.06712 0.10479 0.20071 0.12753 137 H22 S 0.02274 0.00707 -0.00599 0.06203 0.05530 138 H23 S -0.03048 -0.01789 -0.17884 -0.05621 -0.01349 139 H23 S -0.01035 -0.01757 0.12754 0.02860 0.00125 140 H24 S 0.09625 0.07561 0.21996 -0.09897 -0.07893 141 H24 S 0.02224 0.00902 0.01878 -0.04037 -0.02729 142 C5 S -0.00155 0.01920 0.00053 0.00376 0.01523 143 C5 S -0.00264 -0.07765 -0.05217 -0.02417 -0.07053 144 C5 PX -0.04316 -0.25035 0.28029 0.12610 0.00653 145 C5 PY -0.10221 -0.10676 -0.26131 0.02855 -0.16525 146 C5 PZ -0.00499 -0.00071 -0.22903 0.58620 0.44462 147 C5 S -0.09339 -0.18311 0.27665 0.04945 -0.08980 148 C5 PX 0.11159 0.38483 -0.31392 -0.12628 0.08024 149 C5 PY -0.07516 0.13643 -0.08259 -0.08702 0.18062 150 C5 PZ 0.02190 0.02230 0.30329 -0.68563 -0.52756 151 O1 S 0.00255 -0.00615 0.01996 0.00164 -0.00126 152 O1 S 0.00801 0.00468 -0.03477 -0.00241 0.00754 153 O1 PX 0.03664 -0.06167 0.09972 0.01998 0.01308 154 O1 PY 0.02475 -0.00274 0.00094 0.00071 0.02869 155 O1 PZ -0.00691 -0.00487 -0.03838 0.03608 0.01282 156 O1 S -0.07177 -0.03070 -0.00614 -0.03204 -0.02665 157 O1 PX 0.01353 -0.05319 0.13098 0.03560 -0.01032 158 O1 PY -0.00978 0.00213 -0.02423 0.00681 -0.03592 159 O1 PZ -0.01021 -0.00411 -0.06078 0.09137 0.07511 160 O2 S -0.00996 -0.00555 -0.01324 -0.00242 -0.00666 161 O2 S 0.00643 0.00395 0.00492 0.00180 0.00537 162 O2 PX -0.01456 -0.03042 0.05106 0.00647 -0.03558 163 O2 PY -0.01854 -0.03865 -0.08974 -0.02237 -0.05898 164 O2 PZ -0.00614 -0.00040 -0.02395 0.02512 0.01964 165 O2 S 0.10081 0.01956 0.06569 0.02510 -0.01957 166 O2 PX 0.00103 -0.04592 0.03465 0.01433 -0.00044 167 O2 PY -0.07105 -0.06485 -0.12695 -0.00940 -0.05865 168 O2 PZ -0.00053 -0.00525 -0.03421 0.09740 0.07624 MO: 106 107 108 109 110 Eigenvalues: 1.06530 1.08045 1.10248 1.10742 1.11656 (ev): 28.98840 29.40045 30.00002 30.13453 30.38314 A A A A A 1 N2 S -0.00535 0.00117 0.00071 0.00252 -0.00083 2 N2 S 0.00871 -0.00444 0.02582 0.01268 -0.02782 3 N2 PX 0.12241 -0.00201 -0.03593 -0.01551 0.08660 4 N2 PY 0.06579 0.00777 -0.06449 -0.02127 0.07372 5 N2 PZ -0.04408 0.00133 -0.01643 -0.02860 -0.00632 6 N2 S 0.22418 0.00503 -0.18215 -0.10423 0.31331 7 N2 PX 0.05147 -0.00637 0.03190 0.01279 -0.03573 8 N2 PY -0.05936 -0.00550 0.05209 0.00576 -0.12631 9 N2 PZ -0.06927 -0.00641 -0.03754 -0.08389 -0.04565 10 C6 S -0.01233 -0.00294 -0.01181 -0.03090 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C1 PY 0.47408 -0.05298 0.04283 -0.02743 -0.09595 51 C1 PZ -0.19027 0.02584 0.00717 0.02558 0.06987 52 C1 S 0.32087 -0.04868 0.12991 0.07499 -0.35498 53 C1 PX -0.31087 0.07976 0.04501 0.33180 0.26478 54 C1 PY -0.95994 0.11024 -0.07230 0.07751 0.20535 55 C1 PZ 0.30759 -0.04014 0.12596 0.10922 -0.20197 56 H1 S 0.23312 -0.03376 -0.05534 -0.16382 0.01566 57 H1 S 0.10331 -0.01969 -0.01023 -0.07196 -0.05851 58 H3 S 0.16556 -0.01588 0.05643 0.04279 -0.05949 59 H3 S 0.10042 -0.00878 0.02908 0.01972 -0.01004 60 C2 S -0.04782 0.00258 0.01280 0.01098 -0.00279 61 C2 S 0.13899 -0.00921 -0.03067 -0.03932 -0.00189 62 C2 PX 0.46736 -0.03652 -0.23473 -0.26192 0.11633 63 C2 PY 0.35805 -0.04125 0.28516 0.27064 -0.23449 64 C2 PZ -0.33435 0.02482 -0.06216 -0.05291 0.17418 65 C2 S -0.29427 0.05094 0.06166 0.20640 0.12480 66 C2 PX -0.92582 0.05919 0.42465 0.40638 -0.22647 67 C2 PY -0.64219 0.08888 -0.44447 -0.35141 0.51258 68 C2 PZ 0.63734 -0.06530 0.11342 0.03930 -0.42596 69 H4 S -0.27531 0.02043 0.02143 0.00401 0.06500 70 H4 S -0.17215 0.01719 0.00036 0.03186 0.09508 71 H6 S -0.28665 0.01253 0.10054 0.08048 -0.06751 72 H6 S -0.20073 0.00809 0.09268 0.05058 -0.07571 73 C3 S -0.00025 0.00077 -0.01915 -0.02013 0.00887 74 C3 S -0.05476 0.00220 0.04418 0.04234 -0.01962 75 C3 PX -0.07177 0.01519 -0.02973 0.00032 0.01765 76 C3 PY -0.03895 0.00204 0.13981 0.15651 0.00489 77 C3 PZ -0.00231 -0.00999 0.14239 0.12753 -0.20914 78 C3 S 0.28761 -0.01461 -0.17347 -0.15680 0.13028 79 C3 PX 0.22848 -0.03733 0.07775 0.02050 -0.08654 80 C3 PY 0.07759 -0.00702 -0.31184 -0.36184 0.01080 81 C3 PZ -0.04642 0.02888 -0.32157 -0.27033 0.50565 82 H5 S -0.04102 0.00882 -0.01554 -0.00037 0.01121 83 H5 S -0.09735 0.00721 0.01431 0.01032 -0.03724 84 H8 S -0.17506 0.00736 -0.06279 -0.10439 -0.02292 85 H8 S 0.06371 -0.00566 -0.05507 -0.06197 -0.04377 86 C4 S 0.00588 0.01190 0.00003 0.00724 0.03259 87 C4 S 0.01050 -0.01198 -0.00032 0.01757 -0.05275 88 C4 PX 0.01344 -0.40481 0.02563 0.09322 0.44038 89 C4 PY -0.08806 -0.13750 -0.13803 -0.01695 -0.54207 90 C4 PZ -0.01466 0.11668 -0.00917 -0.00297 -0.07730 91 C4 S -0.31728 -0.15047 0.17453 -0.60594 -0.30954 92 C4 PX -0.12208 0.36485 -0.17860 -0.23713 -0.77915 93 C4 PY 0.03790 0.12237 0.49065 -0.28311 1.04889 94 C4 PZ 0.04170 -0.11248 0.04548 0.02565 0.12877 95 H7 S 0.04055 0.10270 0.04117 0.03945 0.25508 96 H7 S 0.00121 0.01969 0.06663 -0.03115 0.22393 97 H15 S 0.00442 0.00750 -0.10960 -0.10121 0.10983 98 H15 S -0.06876 0.01256 -0.09819 -0.08437 0.14640 99 H16 S 0.05424 0.08553 0.05169 0.01026 0.22425 100 H16 S 0.00657 0.01526 0.06680 -0.03899 0.20854 101 C7 S -0.00659 0.00167 0.02878 -0.02510 -0.01404 102 C7 S 0.00870 -0.02387 -0.06154 0.04788 0.02294 103 C7 PX 0.01031 -0.19323 0.31559 -0.18009 0.23789 104 C7 PY -0.02008 -0.20714 0.12280 -0.08228 0.16554 105 C7 PZ 0.05852 0.02194 -0.07468 0.02810 -0.08281 106 C7 S 0.05947 0.49902 0.08772 -0.07506 -0.19720 107 C7 PX -0.04254 0.08946 -0.63686 0.35570 -0.66409 108 C7 PY -0.04176 0.14176 -0.20406 0.10654 -0.32549 109 C7 PZ -0.06424 0.01417 0.15487 -0.06183 0.20397 110 H9 S 0.01588 -0.09655 0.11416 -0.09735 -0.01231 111 H9 S -0.01201 -0.00112 0.04566 -0.02978 0.03593 112 H20 S -0.04736 -0.06575 0.10580 -0.07850 0.00541 113 H20 S 0.01207 -0.01205 0.05104 -0.03226 0.03642 114 C8 S 0.00976 0.04044 -0.03049 0.02036 -0.01678 115 C8 S -0.01889 -0.10332 0.08050 -0.04981 0.05654 116 C8 PX 0.06427 0.49602 0.30392 -0.18729 0.10135 117 C8 PY -0.03214 0.08315 0.46950 -0.30855 0.21155 118 C8 PZ 0.02239 -0.14835 -0.07238 0.02701 -0.05636 119 C8 S 0.00430 0.39069 -0.10072 0.01798 -0.28363 120 C8 PX -0.16291 -0.70881 -0.43164 0.19956 -0.35546 121 C8 PY 0.01887 -0.21028 -0.87266 0.54725 -0.56454 122 C8 PZ -0.04410 0.23093 0.09780 -0.00737 0.15422 123 H19 S 0.04216 0.02512 -0.17129 0.09867 -0.12747 124 H19 S 0.02426 0.00313 -0.13738 0.08415 -0.09649 125 H21 S 0.00009 0.05026 -0.18019 0.12068 -0.10255 126 H21 S 0.00230 0.01721 -0.14469 0.09768 -0.08149 127 C9 S -0.00674 -0.04829 -0.00551 0.00530 0.00604 128 C9 S 0.01750 0.09330 -0.02777 0.01671 -0.02733 129 C9 PX 0.03985 0.47529 -0.01210 -0.02852 -0.13629 130 C9 PY -0.10206 -0.51637 -0.08209 0.04458 -0.07393 131 C9 PZ -0.08127 -0.07112 -0.00877 0.03688 0.06830 132 C9 S -0.02519 0.02564 0.16582 -0.14614 0.02487 133 C9 PX -0.03374 -0.62544 0.00920 0.03733 0.21474 134 C9 PY 0.18728 0.87822 0.23763 -0.10176 0.26201 135 C9 PZ 0.14809 0.06452 0.02168 -0.07175 -0.12762 136 H22 S -0.07547 -0.17210 -0.03281 0.02126 -0.01938 137 H22 S -0.04363 -0.17539 -0.07966 0.05721 -0.02676 138 H23 S 0.02251 -0.13255 -0.13941 0.12242 0.05237 139 H23 S -0.00399 -0.01355 0.06163 -0.02775 0.07925 140 H24 S -0.01069 -0.20230 -0.02340 -0.00059 -0.04176 141 H24 S -0.01021 -0.19718 -0.06952 0.03437 -0.05283 142 C5 S -0.02296 -0.00635 -0.01059 -0.02221 -0.02335 143 C5 S 0.10949 -0.03230 0.06170 0.13321 0.18964 144 C5 PX 0.16500 0.12513 -0.32216 0.49718 0.36256 145 C5 PY 0.18130 -0.26805 0.52010 -0.00236 -0.15202 146 C5 PZ -0.19071 0.05912 0.03690 -0.08142 -0.04218 147 C5 S 0.12020 -0.16285 -0.07505 0.23620 -0.07086 148 C5 PX -0.33039 -0.11404 0.35002 -0.81793 -0.35445 149 C5 PY -0.27267 0.01246 -0.49164 -0.24577 -0.36553 150 C5 PZ 0.24478 -0.05235 -0.05009 0.17304 0.06405 151 O1 S 0.00297 0.01069 -0.00975 0.01194 0.00508 152 O1 S -0.00859 -0.02260 0.01560 -0.03429 0.01299 153 O1 PX 0.01936 0.07581 -0.11386 0.05157 0.02586 154 O1 PY -0.02249 0.02777 0.01296 -0.06582 -0.08441 155 O1 PZ -0.00098 -0.01815 0.03201 0.00272 -0.00923 156 O1 S 0.05475 0.01861 -0.14011 0.17971 0.02569 157 O1 PX 0.04632 0.06702 -0.05242 0.11355 0.12871 158 O1 PY 0.03952 -0.00304 0.08540 0.04595 0.00513 159 O1 PZ -0.03132 -0.00515 0.00171 -0.02851 -0.02013 160 O2 S 0.00595 -0.01172 0.00958 -0.00054 -0.01531 161 O2 S -0.00958 -0.00193 -0.00777 -0.00528 0.00531 162 O2 PX 0.03268 0.06908 -0.02465 0.07117 -0.02016 163 O2 PY 0.06667 -0.05777 0.13214 0.00598 -0.00447 164 O2 PZ -0.01153 -0.01649 0.00377 -0.02865 -0.00333 165 O2 S 0.05128 0.08901 0.15210 0.04291 0.22527 166 O2 PX 0.04596 0.03209 -0.05122 0.11351 0.10323 167 O2 PY 0.06919 -0.13191 0.12373 0.00842 -0.08619 168 O2 PZ -0.03469 0.01030 0.00405 -0.01813 -0.00709 MO: 111 112 113 114 115 Eigenvalues: 1.13122 1.16795 1.18674 1.20424 1.21240 (ev): 30.78218 31.78161 32.29279 32.76913 32.99109 A A A A A 1 N2 S -0.00263 -0.00402 0.00948 0.00480 0.00187 2 N2 S -0.03444 0.01018 -0.02862 -0.03536 -0.00432 3 N2 PX 0.13605 -0.09671 0.14851 0.15364 0.01514 4 N2 PY 0.08289 -0.16314 0.12819 -0.00606 0.02148 5 N2 PZ -0.01470 0.07745 -0.10325 -0.03217 -0.01083 6 N2 S 0.43309 -0.35638 0.21988 0.11341 0.00945 7 N2 PX -0.04423 -0.03199 0.08308 0.01941 0.00637 8 N2 PY -0.19271 0.30768 -0.38076 -0.17848 -0.04214 9 N2 PZ -0.07943 0.07202 -0.02455 -0.00395 0.00067 10 C6 S -0.02585 -0.00944 -0.00905 -0.01068 0.00019 11 C6 S 0.19881 0.02036 0.19425 -0.19529 0.01156 12 C6 PX 0.25299 -0.16522 -0.07757 -0.17646 -0.01201 13 C6 PY -0.05576 0.05796 0.02379 -0.10663 0.01531 14 C6 PZ 0.01921 -0.04864 0.04288 0.05564 0.00369 15 C6 S -0.27659 -0.22922 -0.17915 0.11600 -0.00066 16 C6 PX -0.61501 0.35086 0.32814 0.26264 0.05163 17 C6 PY 0.34110 -0.22236 0.00002 0.24465 -0.02204 18 C6 PZ 0.04847 0.09287 0.19032 0.15645 0.01469 19 H11 S -0.09316 -0.27357 0.32725 0.18980 0.05016 20 H11 S 0.15104 0.12310 -0.13105 -0.06682 -0.03208 21 H2 S 0.38761 0.58690 -0.04306 0.37766 -0.06082 22 H2 S -0.20633 -0.27168 0.06687 -0.17788 0.04448 23 N3 S 0.03043 0.04216 -0.00037 0.03422 -0.00487 24 N3 S -0.02535 -0.04416 0.00534 -0.03680 0.00279 25 N3 PX -0.07566 -0.09633 0.03307 -0.10994 0.02303 26 N3 PY 0.06427 0.18147 -0.03342 0.09909 0.01474 27 N3 PZ -0.01746 -0.09995 0.01092 -0.03247 -0.00930 28 N3 S -0.26788 0.16841 0.08467 -0.07600 0.04002 29 N3 PX 0.10334 0.32411 -0.05662 0.18146 -0.04995 30 N3 PY -0.04385 -0.32633 -0.00040 -0.17131 -0.00898 31 N3 PZ -0.05617 -0.12473 -0.04798 -0.07977 0.01133 32 H12 S 0.32740 0.66648 -0.00534 0.52097 -0.05451 33 H12 S -0.29024 -0.37202 0.02036 -0.33528 -0.00535 34 N4 S -0.00136 -0.00985 -0.01648 -0.00355 0.00259 35 N4 S 0.01576 -0.00205 0.02383 -0.01937 -0.00551 36 N4 PX -0.02609 0.02689 0.07708 0.05039 -0.00438 37 N4 PY -0.05131 0.02558 0.02492 0.00896 0.01965 38 N4 PZ 0.01068 0.02789 -0.00975 -0.05941 0.00025 39 N4 S 0.06600 0.05483 0.19438 0.15815 -0.01574 40 N4 PX 0.18844 -0.14184 -0.14077 -0.06156 0.00269 41 N4 PY 0.00637 -0.00656 0.03944 0.00399 0.02199 42 N4 PZ 0.09746 -0.04045 0.04509 0.14762 -0.00111 43 H13 S 0.02291 -0.23939 -0.03930 0.02124 0.03695 44 H13 S 0.07324 0.15458 -0.02358 -0.06334 0.04351 45 H14 S 0.05152 -0.09699 -0.11428 0.01051 -0.00064 46 H14 S 0.05536 0.04339 0.05352 0.04015 -0.00413 47 C1 S -0.00174 -0.00660 0.01632 0.01569 0.00053 48 C1 S 0.09285 -0.09458 0.09649 0.03540 0.00577 49 C1 PX -0.10888 0.13335 -0.23688 -0.02518 -0.01825 50 C1 PY -0.08498 -0.08647 0.18386 0.19724 0.01826 51 C1 PZ 0.08888 -0.11553 0.13253 0.29261 0.01079 52 C1 S -0.51242 0.56608 -0.67165 -0.36425 -0.04030 53 C1 PX 0.41733 -0.34541 0.59248 0.03803 0.05427 54 C1 PY 0.19527 0.10647 -0.29223 -0.36389 -0.03404 55 C1 PZ -0.24213 0.35673 -0.39457 -0.75276 -0.04451 56 H1 S 0.04771 -0.10170 0.15452 0.11265 -0.00179 57 H1 S -0.10254 0.02958 -0.12408 0.17580 -0.00012 58 H3 S -0.06524 -0.06618 0.08733 0.11217 0.00518 59 H3 S 0.00573 0.11071 -0.12658 -0.35951 -0.02448 60 C2 S 0.00121 0.00220 0.00021 -0.00114 0.00161 61 C2 S -0.01784 -0.00961 -0.01281 0.00794 -0.01316 62 C2 PX 0.16023 0.01877 -0.02353 -0.20269 0.01387 63 C2 PY -0.24466 0.28467 -0.27763 -0.23871 -0.02049 64 C2 PZ 0.27335 0.08756 -0.08777 -0.36593 -0.01912 65 C2 S 0.16999 -0.04038 0.06078 -0.03436 0.00995 66 C2 PX -0.27712 -0.12930 0.14328 0.51117 0.00889 67 C2 PY 0.62266 -0.74925 0.86401 0.68690 0.07529 68 C2 PZ -0.64761 -0.13209 0.14308 0.82345 0.06787 69 H4 S 0.10184 -0.00928 -0.00545 -0.00931 -0.02612 70 H4 S 0.16292 0.06877 -0.06287 -0.34921 -0.00836 71 H6 S -0.05826 -0.02779 0.07571 0.04639 0.03659 72 H6 S -0.09927 -0.14191 0.11085 0.38366 -0.00238 73 C3 S 0.00573 -0.00504 -0.00242 -0.00238 -0.00073 74 C3 S -0.01821 0.02554 -0.03113 -0.02385 -0.00241 75 C3 PX 0.00788 -0.18284 0.25123 0.27886 0.03578 76 C3 PY 0.07392 -0.16117 0.26510 0.21846 0.02521 77 C3 PZ -0.29032 0.04673 -0.06876 0.13918 0.02248 78 C3 S 0.17979 -0.23630 0.33526 0.24475 0.03856 79 C3 PX -0.09621 0.52180 -0.70063 -0.74103 -0.09202 80 C3 PY -0.12417 0.31746 -0.55982 -0.45876 -0.05139 81 C3 PZ 0.71252 -0.14472 0.20847 -0.30169 -0.04284 82 H5 S 0.00830 -0.06276 0.05249 -0.00033 0.00274 83 H5 S -0.06344 -0.15966 0.22623 0.37380 0.04509 84 H8 S -0.07518 0.08446 -0.18676 -0.11860 -0.02072 85 H8 S -0.10821 0.17517 -0.28098 -0.20120 -0.01982 86 C4 S -0.01713 0.00075 -0.00024 0.00023 0.02002 87 C4 S 0.07812 -0.01008 -0.01687 -0.01007 0.01380 88 C4 PX -0.24208 -0.05149 -0.09600 0.07001 0.22087 89 C4 PY 0.30056 0.00665 -0.07130 0.02785 0.52774 90 C4 PZ 0.06299 -0.22487 -0.40266 0.23423 -0.10213 91 C4 S -0.43258 0.21869 0.17281 0.28030 0.19591 92 C4 PX 0.17638 0.24815 0.24375 -0.02125 -0.26049 93 C4 PY -0.75973 0.06805 0.18349 0.04929 -0.85852 94 C4 PZ -0.04799 0.45456 0.88446 -0.55187 0.16779 95 H7 S -0.12171 -0.10825 -0.19244 0.12222 0.08089 96 H7 S -0.14519 -0.06999 -0.12379 0.08996 -0.24250 97 H15 S 0.12228 -0.04696 0.02391 0.03074 -0.00088 98 H15 S 0.20825 -0.02386 0.03304 -0.18732 -0.02539 99 H16 S -0.12741 0.11486 0.20092 -0.10238 0.11897 100 H16 S -0.14890 0.09300 0.18088 -0.09083 -0.21165 101 C7 S 0.01490 0.00149 -0.00297 0.00041 0.00365 102 C7 S -0.04012 -0.00409 0.01619 0.00832 -0.00260 103 C7 PX -0.02728 0.03636 -0.06100 0.02165 0.51854 104 C7 PY -0.04012 0.03173 -0.04936 -0.02023 0.00326 105 C7 PZ 0.00062 0.02916 0.01315 0.04570 -0.13937 106 C7 S 0.23595 0.03048 -0.10349 -0.02572 0.17960 107 C7 PX 0.23272 -0.07589 0.05350 -0.03245 -0.54501 108 C7 PY 0.00638 -0.07803 0.13939 0.03870 -0.11551 109 C7 PZ -0.04544 -0.07049 -0.04850 -0.07307 0.15590 110 H9 S 0.04470 0.03760 0.00329 0.00177 0.04417 111 H9 S -0.00043 0.02160 -0.01947 0.01454 -0.00848 112 H20 S 0.04286 -0.01118 -0.04568 0.01470 0.04359 113 H20 S 0.01092 0.00110 -0.01916 -0.03445 0.00303 114 C8 S 0.00596 -0.00198 0.00144 -0.00048 -0.00864 115 C8 S -0.01556 0.00670 -0.00271 0.00149 -0.04350 116 C8 PX 0.05397 0.07602 0.05328 -0.08617 0.41866 117 C8 PY -0.08991 0.02078 0.03835 0.00821 -0.40344 118 C8 PZ -0.01339 0.22265 0.46189 -0.29979 -0.04441 119 C8 S 0.06984 -0.03255 0.05728 0.00967 -0.09417 120 C8 PX -0.04569 -0.15924 -0.08708 0.20762 -0.73618 121 C8 PY 0.25105 -0.05628 -0.04876 -0.00783 0.60607 122 C8 PZ 0.00861 -0.46174 -0.97622 0.63134 0.05883 123 H19 S 0.04926 0.06705 0.13303 -0.06440 -0.06148 124 H19 S 0.04263 0.08823 0.20396 -0.17357 0.20512 125 H21 S 0.05132 -0.08603 -0.11616 0.06633 -0.08214 126 H21 S 0.04175 -0.10230 -0.23013 0.16425 0.14605 127 C9 S -0.00668 -0.00071 0.00338 0.00021 -0.04112 128 C9 S 0.01860 -0.00073 -0.00314 -0.00173 0.00823 129 C9 PX 0.06951 -0.04766 -0.08435 0.06282 0.06974 130 C9 PY 0.01826 -0.01466 -0.00264 0.01019 0.18118 131 C9 PZ -0.01558 -0.19369 -0.34651 0.21291 -0.05717 132 C9 S -0.06409 0.00777 0.04188 0.02501 -0.19327 133 C9 PX -0.15053 0.11190 0.23432 -0.13366 -0.56085 134 C9 PY -0.04607 0.03539 -0.03044 -0.03695 -0.13519 135 C9 PZ 0.03402 0.44104 0.79823 -0.50603 0.22860 136 H22 S -0.00700 -0.04921 -0.03472 0.02558 -0.23833 137 H22 S 0.00605 -0.12876 -0.24363 0.17554 0.04427 138 H23 S -0.03783 -0.00380 0.01284 -0.00632 -0.30218 139 H23 S -0.03913 0.00540 0.00193 -0.00831 -0.17775 140 H24 S -0.00883 0.03932 0.08085 -0.01624 -0.23434 141 H24 S 0.00470 0.11593 0.25171 -0.16872 0.10217 142 C5 S -0.02546 0.01510 0.01162 0.01429 -0.02345 143 C5 S 0.13935 -0.08014 -0.09717 -0.09509 0.30545 144 C5 PX 0.05679 -0.09381 -0.05675 -0.18961 0.09999 145 C5 PY 0.64495 -0.23582 -0.08198 -0.19080 -0.21767 146 C5 PZ -0.05304 0.06396 0.23280 -0.13626 -0.00462 147 C5 S 0.25196 -0.06885 -0.02544 -0.03226 0.14873 148 C5 PX -0.54775 0.18503 0.16584 0.41884 -0.51712 149 C5 PY -0.52475 0.38294 0.08075 0.37508 0.59988 150 C5 PZ 0.16700 -0.24068 -0.55423 0.26278 0.06449 151 O1 S -0.00625 -0.00017 0.00182 0.00169 -0.00943 152 O1 S -0.00990 0.00952 0.00217 -0.00378 0.00350 153 O1 PX -0.00228 0.02170 -0.00518 -0.04090 0.02469 154 O1 PY 0.06890 0.00647 0.00849 -0.01330 -0.10161 155 O1 PZ -0.00912 0.02312 0.05351 -0.03481 0.00727 156 O1 S 0.10938 -0.03225 -0.08959 -0.05156 0.32188 157 O1 PX -0.02618 -0.05252 0.00666 -0.04126 -0.06063 158 O1 PY 0.12204 -0.07570 -0.02919 -0.05177 -0.00960 159 O1 PZ 0.00506 0.04113 0.05989 -0.03851 0.01745 160 O2 S 0.01942 -0.00800 -0.00269 -0.00583 0.00632 161 O2 S -0.02712 0.00838 0.00204 0.00958 0.02616 162 O2 PX -0.01726 -0.05447 0.02653 -0.03339 -0.09600 163 O2 PY 0.13653 -0.08888 -0.02771 -0.05798 -0.02293 164 O2 PZ -0.01209 0.03468 0.04936 -0.01256 0.02732 165 O2 S 0.07089 -0.07553 -0.01567 -0.08115 -0.32534 166 O2 PX 0.07958 0.02612 -0.02642 -0.02409 0.05723 167 O2 PY 0.24485 0.02683 -0.02913 0.02736 0.09092 168 O2 PZ -0.01959 0.03900 0.07344 -0.03194 -0.01588 MO: 116 117 118 119 120 Eigenvalues: 1.23724 1.23826 1.25065 1.28516 1.29444 (ev): 33.66694 33.69487 34.03202 34.97096 35.22353 A A A A A 1 N2 S 0.00099 -0.00158 0.00381 -0.00822 -0.01017 2 N2 S 0.03592 0.01794 0.03105 0.00280 0.01129 3 N2 PX 0.15199 -0.01435 -0.02207 -0.07296 -0.11806 4 N2 PY -0.20399 -0.04353 -0.01211 0.02728 0.00170 5 N2 PZ -0.02673 -0.01367 -0.08870 0.05025 0.04734 6 N2 S -0.10837 -0.06981 -0.23789 0.01912 0.01006 7 N2 PX -0.22994 -0.00038 0.07827 0.08310 0.14183 8 N2 PY 0.31150 0.06067 -0.11595 -0.01543 -0.02570 9 N2 PZ -0.06401 0.00669 0.00537 0.04872 0.06123 10 C6 S -0.01403 -0.00177 -0.00618 -0.00841 -0.00942 11 C6 S -0.01019 0.03974 0.32705 -0.06210 -0.01591 12 C6 PX 0.14841 -0.01072 -0.29740 -0.06627 -0.12265 13 C6 PY -0.03063 -0.01119 0.04874 -0.06515 -0.08231 14 C6 PZ -0.06290 -0.01996 -0.04188 -0.01607 -0.00630 15 C6 S -0.17093 -0.04503 -0.36559 -0.00627 -0.07643 16 C6 PX -0.46306 0.03766 0.92135 0.13038 0.28554 17 C6 PY 0.16670 -0.04959 -0.40889 0.05532 0.06065 18 C6 PZ 0.06284 0.02811 0.22694 -0.01438 0.00289 19 H11 S 0.12868 -0.01497 0.19354 -0.19203 -0.20685 20 H11 S -0.11343 0.00347 -0.13456 0.13630 0.15721 21 H2 S -0.03136 0.03830 -0.01172 0.04759 0.09967 22 H2 S 0.00194 -0.02812 0.07655 -0.04062 -0.07536 23 N3 S 0.00527 0.00343 -0.00872 -0.00145 -0.00097 24 N3 S -0.03265 -0.00019 0.02916 -0.00620 0.00046 25 N3 PX -0.04742 -0.01311 0.07750 -0.01767 -0.04144 26 N3 PY 0.09936 -0.03826 0.00482 0.00026 -0.03860 27 N3 PZ -0.00853 0.01870 -0.09631 0.04236 0.04752 28 N3 S -0.14139 0.00542 0.44163 0.02857 0.06914 29 N3 PX 0.03941 0.05921 -0.00340 -0.00373 0.01856 30 N3 PY -0.00701 0.02275 -0.15847 -0.04504 -0.04874 31 N3 PZ 0.03679 -0.02765 -0.04122 -0.05435 -0.08419 32 H12 S 0.02148 0.04795 0.04528 -0.08035 -0.08813 33 H12 S -0.05345 0.03978 0.02634 0.07937 0.12275 34 N4 S 0.01144 -0.00348 -0.00629 0.02030 0.01759 35 N4 S -0.03553 0.00724 0.02869 -0.04717 -0.03391 36 N4 PX 0.03387 0.05014 0.16481 0.26005 0.38066 37 N4 PY 0.00323 -0.01316 0.03994 -0.08477 -0.11750 38 N4 PZ -0.11425 -0.00729 0.09017 -0.23062 -0.26172 39 N4 S 0.08818 0.06373 0.14215 0.10584 0.15012 40 N4 PX 0.11300 -0.05957 -0.30968 -0.12345 -0.23708 41 N4 PY 0.03872 -0.01127 0.10221 0.03818 0.04366 42 N4 PZ 0.13329 -0.00816 -0.09906 0.29981 0.37071 43 H13 S 0.26327 0.03545 0.14008 0.34701 0.29765 44 H13 S -0.19501 -0.17592 -0.15319 -0.37489 -0.34475 45 H14 S 0.05069 -0.03034 -0.09809 0.35617 0.45630 46 H14 S 0.02859 0.03446 0.07528 -0.18973 -0.27654 47 C1 S 0.02719 0.00791 0.02837 0.00554 0.01249 48 C1 S -0.03275 -0.00791 -0.00425 -0.03260 -0.04298 49 C1 PX 0.09002 -0.04833 -0.47164 0.07705 0.03245 50 C1 PY -0.26881 -0.05061 -0.04298 0.08744 0.10096 51 C1 PZ 0.23230 -0.04445 -0.40241 0.17992 0.21583 52 C1 S 0.33905 0.03926 -0.12800 -0.05706 -0.07553 53 C1 PX -0.66004 -0.00209 0.79974 -0.06843 0.02201 54 C1 PY 0.33377 0.07451 0.02326 -0.12729 -0.17319 55 C1 PZ -0.18191 0.18761 0.92972 -0.21079 -0.20834 56 H1 S 0.32776 0.11957 0.49413 -0.09139 -0.06882 57 H1 S 0.07208 -0.13443 -0.90024 0.20088 0.16954 58 H3 S 0.38522 0.06214 0.05171 0.15323 0.25691 59 H3 S -0.27685 0.07782 0.50549 -0.23520 -0.31229 60 C2 S 0.02535 0.00094 0.00863 -0.00220 -0.00253 61 C2 S 0.08441 0.03856 0.03958 -0.00342 0.01778 62 C2 PX 0.19565 0.03844 0.28966 0.05249 0.09178 63 C2 PY 0.00234 0.02719 0.02441 0.01112 0.01071 64 C2 PZ -0.35771 0.03732 0.28058 0.19351 0.22265 65 C2 S -0.12568 -0.04515 -0.09000 -0.06621 -0.08892 66 C2 PX 0.06814 -0.08411 -0.52948 -0.11349 -0.20479 67 C2 PY -0.22473 -0.11271 0.00328 0.02617 0.04616 68 C2 PZ 0.55315 -0.19577 -0.81852 -0.31641 -0.41970 69 H4 S 0.35573 0.10268 0.08771 -0.04159 -0.01593 70 H4 S -0.39739 0.02451 0.33560 0.19060 0.22845 71 H6 S 0.29758 -0.00671 0.19575 -0.02872 -0.02033 72 H6 S 0.03067 -0.04699 -0.42446 -0.06132 -0.12162 73 C3 S 0.05426 0.00900 0.01440 -0.00935 -0.00632 74 C3 S 0.03915 0.00481 -0.00917 -0.00752 -0.01269 75 C3 PX -0.18223 -0.09169 -0.15102 0.01650 -0.00536 76 C3 PY -0.09072 -0.03375 0.03987 0.00344 0.02193 77 C3 PZ 0.22782 -0.07038 -0.29758 -0.09247 -0.14533 78 C3 S -0.34520 -0.08352 0.02760 0.05696 0.07898 79 C3 PX 0.20304 0.18001 0.19627 0.02449 0.04568 80 C3 PY 0.54763 0.11608 0.00473 -0.04759 -0.05908 81 C3 PZ -0.47649 0.14903 0.64558 0.22056 0.34040 82 H5 S 0.27145 0.05902 0.20633 -0.06771 -0.02815 83 H5 S -0.04514 -0.12681 -0.31355 -0.02604 -0.08559 84 H8 S 0.54756 0.09984 0.10841 -0.05307 -0.02656 85 H8 S 0.13199 0.00794 -0.14751 -0.05374 -0.09837 86 C4 S -0.00219 0.02303 -0.00289 0.02389 -0.02478 87 C4 S 0.01169 -0.07903 0.00013 -0.00149 -0.00664 88 C4 PX -0.04525 0.24719 -0.02942 0.00804 0.01107 89 C4 PY 0.02333 -0.25001 0.09074 0.27479 -0.18836 90 C4 PZ -0.03609 -0.04097 0.03984 0.09903 0.09619 91 C4 S -0.16335 0.66314 0.22607 0.26029 0.10070 92 C4 PX 0.12007 -1.23779 0.34436 0.05893 0.12085 93 C4 PY -0.11979 0.87379 -0.07730 -0.08837 0.10918 94 C4 PZ 0.07503 0.25321 -0.16554 -0.24020 -0.24031 95 H7 S -0.05077 0.22585 0.04400 0.25203 -0.27765 96 H7 S -0.02492 0.12104 -0.05389 -0.05572 0.23148 97 H15 S 0.33355 0.02881 -0.03318 -0.08933 -0.09790 98 H15 S -0.24590 0.08855 0.37381 0.14750 0.22730 99 H16 S 0.00616 0.20519 -0.05964 0.31652 -0.23723 100 H16 S -0.00566 0.10334 -0.00988 -0.27847 0.04066 101 C7 S 0.00150 -0.01264 0.00302 0.02330 -0.02106 102 C7 S -0.02004 0.18676 -0.01644 0.05451 -0.04120 103 C7 PX -0.03065 0.05805 0.02763 -0.00877 -0.06849 104 C7 PY 0.06282 -0.72185 0.10648 -0.21352 0.20723 105 C7 PZ -0.05585 0.01317 0.14967 -0.15459 -0.09885 106 C7 S 0.14077 -1.32818 0.19588 -0.03890 0.06583 107 C7 PX 0.07570 -0.24980 -0.03661 0.00650 0.17125 108 C7 PY -0.17854 1.90026 -0.30471 0.04945 -0.08404 109 C7 PZ 0.10779 -0.00097 -0.30846 0.34205 0.20852 110 H9 S 0.02048 -0.15471 0.03055 0.34285 -0.24088 111 H9 S -0.01475 -0.29494 0.16238 -0.27750 0.01844 112 H20 S 0.01171 -0.15358 0.06357 0.27107 -0.29859 113 H20 S 0.07091 -0.31969 -0.07317 0.02402 0.24111 114 C8 S -0.00044 0.01152 -0.00140 0.01879 -0.01805 115 C8 S 0.00827 -0.08449 0.02086 0.05248 -0.03623 116 C8 PX 0.03633 -0.13214 -0.06093 -0.03316 0.04383 117 C8 PY 0.01538 -0.12206 0.05468 0.28699 -0.21829 118 C8 PZ 0.11305 -0.01025 -0.22482 0.14961 0.09327 119 C8 S -0.05537 0.60868 -0.10125 -0.06842 0.04264 120 C8 PX -0.14742 0.92918 0.03685 0.02222 -0.05117 121 C8 PY -0.04109 0.42709 -0.10912 -0.21671 0.12374 122 C8 PZ -0.22927 -0.14099 0.51451 -0.31331 -0.19785 123 H19 S 0.00540 0.07193 0.00590 0.22330 -0.27954 124 H19 S 0.08005 0.00082 -0.20381 -0.02420 0.25252 125 H21 S -0.00980 0.07816 0.00005 0.30554 -0.20461 126 H21 S -0.08788 0.06099 0.15980 -0.31451 0.03729 127 C9 S 0.00240 -0.01712 0.00616 0.03575 -0.02972 128 C9 S 0.00365 -0.02944 0.00387 0.00221 -0.00112 129 C9 PX -0.04092 0.23100 0.00979 0.10591 -0.12375 130 C9 PY -0.03778 0.35028 -0.06092 -0.05693 0.03010 131 C9 PZ -0.06513 -0.03326 0.13800 -0.10101 -0.01711 132 C9 S -0.03679 0.31889 -0.02613 -0.03234 0.06669 133 C9 PX 0.10388 -0.57683 0.02751 0.06832 0.04193 134 C9 PY 0.09748 -0.93258 0.12943 -0.04523 0.05232 135 C9 PZ 0.15235 0.08980 -0.33604 0.14194 0.08351 136 H22 S 0.01140 -0.02020 0.00556 0.27616 -0.16310 137 H22 S -0.08762 0.20378 0.10372 -0.14153 -0.02371 138 H23 S 0.03845 -0.31350 0.06939 0.28564 -0.24509 139 H23 S 0.03475 -0.34054 0.04939 -0.13711 0.14598 140 H24 S -0.00023 -0.01555 0.05204 0.19869 -0.22462 141 H24 S  0.05157 0.15054 -0.17259 0.03921 0.09666 142 C5 S -0.00666 0.00234 0.01142 -0.01754 0.02370 143 C5 S 0.05046 -0.07486 -0.08013 0.27120 -0.32339 144 C5 PX 0.10337 -0.28157 -0.14370 -0.05078 -0.08461 145 C5 PY 0.04457 0.18414 -0.25021 -0.16730 -0.04260 146 C5 PZ 0.05200 0.05404 -0.11845 0.04473 0.03394 147 C5 S -0.00253 0.25569 -0.08852 -0.27852 0.18855 148 C5 PX -0.22974 0.85094 0.35393 0.18193 0.31082 149 C5 PY -0.01572 -1.06789 0.58985 0.32453 0.14833 150 C5 PZ -0.07552 -0.14291 0.12817 -0.05120 -0.05705 151 O1 S -0.00240 0.01401 -0.00288 -0.00188 0.00080 152 O1 S -0.01193 0.01841 -0.00228 -0.01108 -0.01625 153 O1 PX 0.00406 -0.08594 -0.00155 -0.01701 -0.05043 154 O1 PY -0.03019 0.00530 -0.05255 -0.12099 -0.00857 155 O1 PZ 0.00976 0.01412 0.01751 -0.00428 -0.00033 156 O1 S 0.11977 -0.58953 0.04192 0.10920 -0.06274 157 O1 PX 0.03410 0.17760 -0.02727 0.04886 0.04590 158 O1 PY 0.05237 0.00021 -0.05028 0.02928 -0.00141 159 O1 PZ 0.00375 -0.04334 -0.03052 -0.01269 -0.01213 160 O2 S 0.00219 -0.01424 -0.00009 -0.00052 0.00298 161 O2 S -0.00336 -0.01824 0.01557 0.01300 -0.00788 162 O2 PX -0.01269 0.06480 -0.00651 -0.06202 0.04797 163 O2 PY 0.01134 0.03686 -0.05875 0.00227 -0.04601 164 O2 PZ -0.00118 -0.01866 0.00911 0.00896 -0.01251 165 O2 S -0.00932 0.51044 -0.21643 -0.08119 -0.09384 166 O2 PX 0.03986 -0.10886 -0.06236 -0.01198 -0.06902 167 O2 PY 0.02651 -0.13218 0.00227 -0.01489 -0.00981 168 O2 PZ 0.01301 0.03284 -0.02466 0.00081 0.00926 MO: 121 122 123 124 125 Eigenvalues: 1.29945 1.33449 1.34339 1.37027 1.37133 (ev): 35.35974 36.31347 36.55563 37.28709 37.31593 A A A A A 1 N2 S 0.00201 0.00830 -0.00764 -0.00687 -0.00806 2 N2 S -0.00379 0.02322 0.01180 0.02262 0.01699 3 N2 PX 0.05960 -0.23729 -0.09669 -0.05656 0.03755 4 N2 PY 0.00285 -0.04371 -0.06727 -0.05228 0.01277 5 N2 PZ 0.01264 -0.21696 -0.05654 -0.01207 0.08694 6 N2 S -0.02726 -0.22334 0.51994 0.14574 0.12523 7 N2 PX -0.09498 0.50890 -0.07015 -0.02627 -0.10747 8 N2 PY -0.00828 -0.06356 -0.06100 0.03728 -0.00971 9 N2 PZ -0.08639 0.40967 -0.32599 -0.08552 -0.10523 10 C6 S 0.00215 0.01645 -0.00355 0.00166 -0.00347 11 C6 S -0.13566 0.39428 0.27661 0.11951 0.06166 12 C6 PX -0.02395 -0.11621 0.01196 0.03171 0.00720 13 C6 PY -0.00168 0.07872 -0.09140 -0.01775 -0.02109 14 C6 PZ -0.00424 0.02063 0.00624 0.01534 0.01608 15 C6 S 0.14835 0.12364 -0.29689 -0.04920 -0.19642 16 C6 PX -0.01139 0.62655 -0.67724 -0.29984 -0.05748 17 C6 PY -0.02242 -0.39020 0.75425 0.21687 0.08427 18 C6 PZ -0.02123 0.23395 -0.15617 -0.14771 -0.16228 19 H11 S 0.08411 0.05490 0.26205 0.01400 -0.09190 20 H11 S -0.04988 -0.13902 -0.08890 0.02273 0.11834 21 H2 S -0.00342 0.03463 -0.11049 -0.04112 -0.00295 22 H2 S 0.00417 0.00455 0.01211 -0.00719 -0.02459 23 N3 S 0.00230 -0.00306 0.01761 0.00544 -0.00504 24 N3 S -0.00179 0.04584 -0.01352 -0.00103 0.00573 25 N3 PX 0.00287 0.09608 -0.04687 0.00368 0.03120 26 N3 PY 0.04337 -0.21808 -0.16687 -0.06798 0.10686 27 N3 PZ -0.04821 0.01664 0.15899 0.04501 -0.11872 28 N3 S -0.01687 0.23100 -0.43540 -0.15303 0.02320 29 N3 PX 0.02896 -0.09739 -0.06292 -0.03758 -0.04082 30 N3 PY -0.02713 0.14835 0.36146 0.15005 -0.12532 31 N3 PZ 0.05459 -0.11180 0.03831 0.04049 0.14073 32 H12 S 0.09893 0.01233 0.12812 0.03278 -0.08358 33 H12 S -0.07522 0.00666 -0.09352 -0.02632 0.06737 34 N4 S 0.00240 -0.03018 0.01522 0.00644 0.00719 35 N4 S -0.00518 0.10788 -0.01691 -0.00213 -0.02419 36 N4 PX -0.11078 -0.03873 0.24560 0.07299 0.01945 37 N4 PY 0.00471 0.15583 -0.02837 -0.00133 -0.01244 38 N4 PZ 0.09032 0.21934 0.11816 0.11268 0.01347 39 N4 S -0.06605 -0.05547 0.00322 -0.08435 -0.01490 40 N4 PX 0.07935 -0.20159 0.06418 0.03154 0.01443 41 N4 PY 0.00895 -0.04849 -0.29472 -0.13271 -0.03421 42 N4 PZ -0.11131 -0.37064 0.18214 -0.04322 0.02301 43 H13 S 0.02023 -0.26034 -0.61970 -0.28956 -0.02703 44 H13 S -0.00504 0.21507 0.77004 0.36960 0.06041 45 H14 S -0.05910 -0.45470 0.78959 0.28340 0.12091 46 H14 S 0.05164 0.26423 -0.60984 -0.25802 -0.09845 47 C1 S 0.00077 0.00374 -0.02340 -0.00721 0.00613 48 C1 S -0.01025 0.07336 0.14349 0.02850 -0.02576 49 C1 PX -0.16496 0.15657 0.00707 -0.01332 -0.08401 50 C1 PY -0.05498 0.16035 -0.02367 -0.14942 0.00169 51 C1 PZ -0.27795 0.42375 -0.17602 -0.06555 -0.04132 52 C1 S 0.03948 -0.19023 -0.28921 0.25258 -0.00197 53 C1 PX 0.21164 -0.05261 0.14037 0.06454 0.15465 54 C1 PY 0.10151 -0.38468 0.00082 0.07032 0.05346 55 C1 PZ 0.37660 -0.46177 0.24460 0.14070 0.10316 56 H1 S 0.24183 -0.44552 -0.22899 0.01074 0.17536 57 H1 S -0.44265 0.70308 0.11843 -0.12963 -0.27643 58 H3 S -0.22322 0.53683 -0.20794 -0.02241 -0.08562 59 H3 S 0.39611 -0.75214 0.37001 0.07085 0.14677 60 C2 S -0.00273 0.00790 0.00005 -0.01043 -0.00531 61 C2 S 0.01121 0.00536 0.03657 0.02965 0.04873 62 C2 PX -0.08848 0.24445 0.03445 0.10607 0.12789 63 C2 PY -0.01969 0.05823 -0.11223 0.12132 0.02130 64 C2 PZ -0.08423 0.19169 -0.16834 -0.12669 0.30952 65 C2 S -0.01202 0.00541 0.08682 0.09230 -0.03869 66 C2 PX 0.12333 -0.45779 -0.10955 -0.32300 -0.16610 67 C2 PY 0.02431 -0.08064 0.15378 -0.28278 -0.00345 68 C2 PZ 0.11868 -0.45898 0.19326 0.20712 -0.47191 69 H4 S -0.01887 0.13007 0.06564 -0.07100 -0.18957 70 H4 S -0.06943 0.18631 -0.16685 -0.10032 0.48598 71 H6 S -0.02420 0.09601 0.00436 -0.17366 0.15518 72 H6 S 0.12143 -0.43855 -0.03908 -0.07707 -0.35291 73 C3 S -0.00106 0.01222 0.02360 0.00657 0.00556 74 C3 S -0.00192 -0.01680 -0.02158 -0.00242 -0.01444 75 C3 PX -0.01651 -0.02104 -0.24689 0.46097 0.19262 76 C3 PY -0.01464 0.10230 -0.03291 0.48053 0.01115 77 C3 PZ -0.04178 0.00238 0.10319 -0.22592 0.53242 78 C3 S -0.00933 0.07015 0.12346 -0.00909 0.00847 79 C3 PX -0.00352 0.05073 0.17762 -0.41587 -0.23010 80 C3 PY -0.00058 -0.10401 0.06554 -0.41669 -0.03083 81 C3 PZ -0.00574 0.23950 -0.09306 0.20101 -0.58035 82 H5 S 0.03221 0.06316 0.39829 -0.52411 -0.36389 83 H5 S -0.02542 -0.10023 -0.40677 0.74924 0.62804 84 H8 S -0.00076 0.03670 -0.15938 0.87665 -0.12673 85 H8 S -0.00161 -0.10440 0.29950 -1.15770 0.20293 86 C4 S -0.00224 0.00241 0.00422 0.00246 -0.00180 87 C4 S 0.00170 -0.00373 -0.00165 -0.00092 -0.00788 88 C4 PX 0.15930 0.08208 0.03895 0.02547 0.04933 89 C4 PY -0.01586 0.01831 0.03823 0.01601 -0.03168 90 C4 PZ 0.62066 0.29205 0.03177 0.03270 0.26162 91 C4 S 0.00318 -0.02686 -0.00922 -0.05328 0.10386 92 C4 PX -0.32933 -0.15814 -0.04756 -0.05322 -0.05401 93 C4 PY 0.00622 -0.03143 -0.06415 -0.04583 0.11872 94 C4 PZ -1.29253 -0.54529 -0.06159 -0.02393 -0.24590 95 H7 S -0.17246 -0.08517 0.01839 -0.01561 -0.23385 96 H7 S 0.66224 0.30598 0.00998 0.03250 0.37457 97 H15 S -0.06109 0.17040 0.29519 -0.22991 0.59202 98 H15 S 0.04209 0.01011 -0.27002 0.35967 -0.90802 99 H16 S 0.12771 0.11823 0.05005 0.04898 0.22322 100 H16 S -0.62399 -0.32789 -0.07665 -0.06628 -0.31786 101 C7 S -0.00161 0.00049 0.00247 0.00120 -0.00046 102 C7 S -0.00442 -0.00017 -0.00472 -0.00412 0.01021 103 C7 PX -0.15136 -0.02635 0.00928 0.01016 0.09002 104 C7 PY 0.00140 0.00394 -0.00011 -0.00018 -0.01257 105 C7 PZ -0.58614 -0.09876 -0.01100 0.03869 0.29131 106 C7 S -0.00508 0.01349 0.03871 0.02274 -0.07588 107 C7 PX 0.32905 0.06012 -0.00542 -0.00908 -0.16587 108 C7 PY 0.02825 -0.02769 -0.05843 -0.02781 0.07211 109 C7 PZ 1.28668 0.22929 0.02422 -0.05005 -0.35557 110 H9 S 0.17006 0.08556 0.04849 0.00187 -0.14524 111 H9 S -0.64095 -0.14798 -0.02513 0.03563 0.31556 112 H20 S -0.21455 -0.06478 0.03085 0.03536 0.12000 113 H20 S 0.65127 0.15181 0.00492 -0.04822 -0.32843 114 C8 S -0.00144 0.00068 0.00104 0.00049 0.00059 115 C8 S -0.00276 0.00087 0.00200 -0.00021 -0.00074 116 C8 PX 0.11479 0.02608 0.02844 0.02797 0.04226 117 C8 PY -0.01273 0.00550 0.00751 0.00129 0.02263 118 C8 PZ 0.45658 0.05659 -0.00075 0.03245 0.30868 119 C8 S 0.00736 -0.00403 -0.01462 -0.00045 -0.00741 120 C8 PX -0.22561 -0.05846 -0.09054 -0.06981 0.01453 121 C8 PY 0.00148 0.00171 0.00743 0.00985 -0.05239 122 C8 PZ -0.92909 -0.05801 0.01819 -0.03067 -0.40060 123 H19 S -0.24161 -0.07127 0.00841 -0.00840 -0.13348 124 H19 S 0.55815 0.09317 0.00429 0.03903 0.31837 125 H21 S 0.20330 0.09068 0.02817 0.02443 0.13472 126 H21 S -0.53116 -0.10067 -0.01619 -0.04202 -0.34882 127 C9 S -0.00238 0.00177 0.00301 0.00153 -0.00182 128 C9 S -0.00045 0.00073 0.00112 0.00057 -0.00381 129 C9 PX -0.06067 0.00036 0.00063 0.01126 0.11325 130 C9 PY -0.00022 -0.00980 -0.00966 -0.00021 0.03972 131 C9 PZ -0.20586 0.00612 0.00358 0.04397 0.33835 132 C9 S 0.00527 -0.02420 -0.04961 -0.03372 0.07314 133 C9 PX 0.09690 -0.00426 0.00024 -0.01340 -0.12150 134 C9 PY 0.00695 0.02554 0.04143 0.02228 -0.09998 135 C9 PZ 0.39022 -0.03680 -0.00997 -0.04649 -0.35332 136 H22 S 0.15354 0.03789 0.01174 -0.03558 -0.29724 137 H22 S -0.28630 -0.01204 -0.00410 0.05748 0.47746 138 H23 S -0.02065 0.01731 0.03924 0.02695 -0.01385 139 H23 S 0.01083 0.00205 -0.00949 -0.01172 -0.04660 140 H24 S -0.18408 -0.01819 0.00875 0.03760 0.27720 141 H24 S 0.29368 -0.00539 -0.01067 -0.05761 -0.42528 142 C5 S 0.00287 -0.00104 0.00376 0.00001 0.00075 143 C5 S -0.03227 0.00437 -0.02207 0.00748 -0.01502 144 C5 PX -0.02186 -0.01801 -0.04361 0.00723 -0.00390 145 C5 PY -0.00066 -0.02079 -0.01095 0.01390 -0.00221 146 C5 PZ -0.04954 -0.12389 -0.00920 0.00045 0.03781 147 C5 S 0.02158 0.00257 0.02659 0.01693 -0.05323 148 C5 PX 0.10552 0.03141 -0.03363 -0.08243 0.08157 149 C5 PY 0.00557 0.00679 0.08490 -0.01942 -0.01053 150 C5 PZ 0.30453 0.27135 0.04200 0.01788 -0.06060 151 O1 S 0.00070 -0.00100 0.00872 0.00384 -0.00078 152 O1 S -0.00032 0.01442 -0.00043 0.00004 0.00954 153 O1 PX -0.01934 0.03938 -0.02363 -0.00273 0.03421 154 O1 PY 0.01279 0.00246 0.04774 0.02677 -0.00759 155 O1 PZ -0.04741 0.00045 0.01194 0.00937 0.02971 156 O1 S -0.02058 -0.02621 -0.10443 -0.03694 -0.03922 157 O1 PX -0.00558 -0.04125 -0.10940 -0.04802 -0.01301 158 O1 PY -0.00902 -0.02439 -0.09619 -0.03844 -0.01055 159 O1 PZ -0.02989 -0.02741 0.03662 0.01609 -0.00267 160 O2 S -0.00092 -0.00188 0.00043 0.00010 0.00095 161 O2 S 0.00017 0.00591 0.00406 0.00083 -0.00617 162 O2 PX 0.00834 0.02343 -0.01555 -0.00522 -0.01177 163 O2 PY -0.00445 0.00683 0.02575 0.01464 -0.00641 164 O2 PZ -0.01465 0.02521 -0.01402 -0.00742 -0.00220 165 O2 S 0.00897 0.00455 -0.04386 0.00056 0.01347 166 O2 PX -0.01244 -0.01757 0.00723 0.01224 -0.00762 167 O2 PY 0.00535 -0.01149 0.00903 0.00077 -0.01546 168 O2 PZ -0.03918 -0.05386 0.00171 0.00188 0.01085 MO: 126 127 128 129 130 Eigenvalues: 1.37158 1.38243 1.38653 1.40216 1.41198 (ev): 37.32265 37.61783 37.72938 38.15471 38.42203 A A A A A 1 N2 S -0.00647 -0.02591 -0.00009 -0.00077 0.00269 2 N2 S 0.02015 0.04491 -0.00100 0.02616 -0.01326 3 N2 PX -0.01706 -0.19420 -0.00099 -0.06314 0.05513 4 N2 PY 0.00031 0.10046 -0.00090 0.06471 -0.04402 5 N2 PZ 0.03223 0.28764 0.00310 0.00680 0.01472 6 N2 S 0.09554 0.14839 0.00720 -0.30107 0.02301 7 N2 PX -0.00740 0.37403 0.00319 0.11898 -0.10911 8 N2 PY -0.02019 -0.15522 -0.00235 0.00465 0.03099 9 N2 PZ -0.04459 -0.03401 0.00095 0.09928 -0.04934 10 C6 S 0.00081 0.01172 0.00024 -0.00225 -0.00215 11 C6 S 0.04858 -0.02877 -0.01096 0.15087 0.06993 12 C6 PX -0.01747 -0.05940 -0.00524 -0.00133 0.02775 13 C6 PY -0.01380 0.00674 -0.00189 0.11549 -0.04486 14 C6 PZ 0.01759 0.10809 0.00475 -0.03581 -0.00772 15 C6 S -0.00158 0.29602 0.01132 -0.11864 -0.29118 16 C6 PX -0.02688 0.34260 0.01615 0.19940 -0.00950 17 C6 PY 0.05020 -0.22076 0.00353 -0.48795 0.18870 18 C6 PZ -0.14087 -0.35400 -0.01679 0.26808 0.05579 19 H11 S -0.04576 -0.65656 0.00126 -0.20492 0.03978 20 H11 S 0.06261 0.68060 -0.00066 0.15712 -0.02405 21 H2 S -0.01296 0.22961 -0.00171 -0.05019 0.10318 22 H2 S -0.01978 -0.28475 0.00080 0.13818 -0.10557 23 N3 S -0.00183 -0.01577 -0.00082 0.00519 -0.00294 24 N3 S 0.00927 0.05613 0.00099 0.00139 -0.00605 25 N3 PX 0.05064 0.13058 0.01059 -0.11660 -0.03935 26 N3 PY 0.04710 0.05325 0.02361 -0.40413 0.05915 27 N3 PZ -0.09052 -0.32511 -0.02281 0.53257 -0.13476 28 N3 S -0.00417 0.17810 0.00719 0.16395 -0.00938 29 N3 PX -0.06156 -0.19069 -0.01465 0.26077 -0.02056 30 N3 PY -0.03647 -0.17854 -0.02772 0.39263 -0.11872 31 N3 PZ 0.12497 0.27045 0.02376 -0.59687 0.08440 32 H12 S -0.01726 -0.34742 -0.00804 0.20512 -0.18790 33 H12 S 0.01126 0.31116 -0.00031 -0.10408 0.17423 34 N4 S 0.00668 0.00783 0.00049 -0.01365 -0.00567 35 N4 S -0.01087 0.00112 -0.00101 0.04490 0.00465 36 N4 PX 0.00460 -0.04407 0.00010 0.08677 0.03691 37 N4 PY 0.00357 -0.05234 -0.00192 0.02690 -0.00344 38 N4 PZ 0.08275 0.15907 0.00179 -0.12013 -0.05215 39 N4 S -0.07334 -0.26621 -0.01054 0.06705 0.12473 40 N4 PX 0.01646 -0.04408 -0.00226 -0.16064 -0.02234 41 N4 PY -0.06110 -0.01788 0.00163 0.08796 0.01008 42 N4 PZ -0.07324 -0.24401 -0.00207 0.03494 0.13225 43 H13 S -0.06754 -0.13012 0.00047 0.05890 -0.06221 44 H13 S 0.10353 0.18052 0.01090 -0.15952 0.08290 45 H14 S 0.11028 0.11195 0.00390 -0.18798 0.01635 46 H14 S -0.09778 -0.19514 -0.00538 0.13945 -0.01515 47 C1 S 0.00365 0.00275 -0.00017 0.02135 0.00198 48 C1 S -0.00052 0.07200 0.00205 -0.14008 -0.02342 49 C1 PX -0.06702 -0.17681 0.00456 -0.20205 0.01819 50 C1 PY 0.01238 0.22891 0.00978 -0.12737 -0.03388 51 C1 PZ -0.01907 -0.02330 0.01126 -0.11308 0.01295 52 C1 S -0.01382 -0.18035 -0.00384 0.16393 0.04077 53 C1 PX 0.15711 0.41818 -0.00448 0.29447 -0.06439 54 C1 PY -0.02171 -0.71548 -0.02298 0.29454 0.11177 55 C1 PZ 0.08185 -0.04576 -0.02624 0.35417 -0.04891 56 H1 S 0.10083 0.07436 -0.01169 0.28754 0.02370 57 H1 S -0.17943 -0.12446 0.02657 -0.60810 -0.00579 58 H3 S -0.03200 0.00088 0.00863 0.09422 -0.00015 59 H3 S 0.07661 -0.01056 -0.02642 0.14723 -0.02476 60 C2 S -0.00370 0.03097 0.00049 0.00601 -0.00779 61 C2 S 0.04265 -0.09379 -0.00185 -0.04250 0.02670 62 C2 PX 0.15497 0.01231 0.00647 -0.16286 -0.05064 63 C2 PY 0.03771 0.00607 -0.00259 0.02723 -0.03063 64 C2 PZ 0.26871 -0.40212 -0.00164 -0.13291 -0.00661 65 C2 S -0.02835 0.00488 -0.00298 0.05901 -0.00986 66 C2 PX -0.23940 -0.11964 -0.00421 0.11581 0.08575 67 C2 PY -0.04099 0.06975 0.01038 -0.03566 0.05259 68 C2 PZ -0.42376 0.43293 0.01794 -0.13451 0.05596 69 H4 S -0.15891 0.69364 -0.01064 0.44933 -0.08432 70 H4 S 0.42425 -0.87555 0.00076 -0.37427 0.03835 71 H6 S 0.14713 -0.03032 0.01764 -0.30693 -0.07363 72 H6 S -0.37960 0.14521 -0.01247 0.35388 0.11578 73 C3 S 0.00712 0.00272 0.00010 -0.02063 0.00014 74 C3 S -0.01757 -0.02476 -0.00130 0.06206 0.00069 75 C3 PX 0.20194 0.00641 -0.01077 0.08592 -0.01838 76 C3 PY 0.08233 0.18022 0.00267 -0.17748 -0.03326 77 C3 PZ 0.40679 -0.10708 -0.02190 0.15023 -0.00338 78 C3 S 0.02912 0.19924 0.01092 -0.18705 -0.01085 79 C3 PX -0.23680 -0.17113 0.00021 0.05137 0.03095 80 C3 PY -0.10262 -0.32445 -0.00680 0.25376 0.05844 81 C3 PZ -0.41873 0.37720 0.02123 -0.02866 -0.04482 82 H5 S -0.32791 0.03237 0.03223 -0.43431 0.01487 83 H5 S 0.57030 -0.01238 -0.03679 0.35493 -0.02977 84 H8 S -0.00960 -0.10328 -0.00076 -0.19594 0.01284 85 H8 S 0.01831 -0.20923 -0.00867 0.30792 0.03742 86 C4 S -0.00146 0.00202 -0.00821 0.00417 0.00021 87 C4 S -0.00521 -0.00059 0.01134 0.00465 -0.00011 88 C4 PX -0.07735 0.01056 -0.06241 0.04412 0.12679 89 C4 PY -0.03737 0.01700 -0.06244 0.07509 0.00907 90 C4 PZ -0.25376 -0.02285 0.01386 0.03502 0.46552 91 C4 S 0.08755 -0.01366 -0.01435 -0.17770 -0.01190 92 C4 PX 0.04223 -0.02649 0.11720 -0.00585 -0.12967 93 C4 PY 0.11440 -0.01475 0.10466 -0.24545 -0.01260 94 C4 PZ 0.16221 0.04121 -0.03023 -0.00514 -0.39986 95 H7 S 0.26741 0.03459 -0.04433 -0.07243 -0.54136 96 H7 S -0.33429 -0.04210 0.05782 0.02986 0.79079 97 H15 S 0.47625 0.19058 -0.02864 0.20044 -0.04046 98 H15 S -0.69992 0.03579 0.03935 -0.22239 0.01691 99 H16 S -0.27607 0.00827 -0.05025 0.10381 0.54484 100 H16 S 0.38979 0.00886 0.06582 -0.16410 -0.79571 101 C7 S 0.00023 -0.00023 0.00274 -0.00058 -0.00064 102 C7 S 0.00485 0.00443 -0.02236 -0.01606 0.00545 103 C7 PX -0.07876 0.00732 -0.07399 -0.07142 0.08500 104 C7 PY -0.02180 0.00855 -0.00689 0.03656 0.00647 105 C7 PZ -0.38461 0.01073 0.00973 -0.00918 0.32191 106 C7 S -0.06510 -0.00607 0.30278 0.15910 -0.00967 107 C7 PX 0.05999 -0.01215 -0.10224 0.20223 -0.16323 108 C7 PY 0.07505 -0.02286 -0.04217 -0.14480 -0.00918 109 C7 PZ 0.52269 -0.01064 0.03955 -0.05252 -0.59898 110 H9 S 0.17269 -0.01230 0.07459 0.04917 -0.18942 111 H9 S -0.44062 0.02872 -0.09623 -0.01946 0.49963 112 H20 S -0.18624 0.01992 0.06483 -0.02267 0.18292 113 H20 S 0.41969 -0.01563 -0.07442 0.05437 -0.49024 114 C8 S 0.00030 0.00064 -0.00902 -0.00384 0.00126 115 C8 S 0.00031 -0.00117 0.01712 0.00470 -0.00566 116 C8 PX -0.11436 0.01057 0.07792 0.05003 -0.09747 117 C8 PY 0.00529 0.00341 0.15711 -0.03500 0.00097 118 C8 PZ -0.34802 0.00908 -0.02474 -0.11704 -0.40621 119 C8 S -0.00858 -0.00138 -0.02852 0.04520 0.00516 120 C8 PX 0.20035 -0.03606 -0.14646 -0.19754 0.14425 121 C8 PY -0.02452 0.00350 -0.43648 0.08348 0.00237 122 C8 PZ 0.42980 -0.01212 0.04471 0.18079 0.61808 123 H19 S 0.13459 0.00355 -0.13679 0.06503 0.36583 124 H19 S -0.38752 0.01043 -0.06536 -0.11805 -0.69220 125 H21 S -0.13433 0.01324 -0.14053 -0.12762 -0.34369 126 H21 S 0.36797 -0.01842 -0.05941 0.20606 0.66968 127 C9 S -0.00135 0.00142 -0.00256 0.00350 0.00014 128 C9 S -0.00467 -0.00068 -0.00908 0.00867 0.00000 129 C9 PX -0.08706 -0.00280 0.39149 -0.03373 -0.09704 130 C9 PY 0.01469 -0.00930 0.66561 -0.01624 -0.00443 131 C9 PZ -0.43240 -0.00969 -0.10883 -0.00802 -0.40683 132 C9 S 0.06047 -0.01552 0.06352 -0.15741 -0.00148 133 C9 PX 0.08330 0.00204 -0.35730 0.05063 0.12193 134 C9 PY -0.06464 0.01908 -0.65259 0.15550 0.00396 135 C9 PZ 0.44064 0.01590 0.10082 0.02138 0.51979 136 H22 S 0.36573 0.02123 -0.47649 -0.04369 0.29280 137 H22 S -0.54772 -0.02824 0.65259 -0.00158 -0.57356 138 H23 S -0.01974 0.00614 0.87053 0.10484 0.00086 139 H23 S -0.02788 0.00463 -1.25212 -0.00026 -0.00539 140 H24 S -0.37293 0.00145 -0.47590 -0.00209 -0.28921 141 H24 S 0.57808 0.00571 0.65284 -0.00006 0.57440 142 C5 S 0.00156 0.00167 0.00423 -0.00203 -0.00015 143 C5 S -0.02563 0.01600 -0.06395 0.01355 0.02037 144 C5 PX -0.03585 0.01040 0.03792 0.00284 0.04139 145 C5 PY -0.00990 -0.00046 -0.01231 -0.01052 0.01459 146 C5 PZ -0.08384 0.01898 -0.01087 0.01401 0.11916 147 C5 S -0.03289 -0.00920 -0.02850 0.11704 -0.01472 148 C5 PX 0.11846 -0.02611 -0.04512 -0.10603 -0.08037 149 C5 PY -0.00205 -0.02892 0.07524 0.02571 -0.03294 150 C5 PZ 0.11460 -0.02288 0.01083 -0.00918 -0.17198 151 O1 S -0.00061 0.00366 -0.00116 0.00189 0.00189 152 O1 S 0.01124 -0.00238 -0.00008 -0.02047 -0.00376 153 O1 PX 0.03153 -0.01664 0.00552 -0.05830 -0.00689 154 O1 PY -0.00650 0.03755 0.00895 -0.01696 0.02149 155 O1 PZ 0.02607 -0.00737 0.00029 -0.05025 0.00153 156 O1 S -0.04879 -0.03404 0.03452 0.05538 -0.00311 157 O1 PX -0.02307 -0.01090 -0.01311 0.04246 -0.00064 158 O1 PY -0.01642 -0.03427 -0.00395 0.02976 -0.01256 159 O1 PZ -0.02626 0.01461 0.00199 0.02143 0.03066 160 O2 S -0.00051 0.00417 0.00046 -0.00264 0.00352 161 O2 S -0.00168 -0.00715 0.00011 0.01394 -0.00912 162 O2 PX -0.01102 0.00987 0.00088 0.04267 0.00834 163 O2 PY -0.00554 -0.02675 -0.00692 0.02596 -0.00913 164 O2 PZ -0.02986 -0.02507 -0.00197 0.06667 0.04738 165 O2 S 0.01532 -0.01621 -0.03313 -0.02830 -0.00582 166 O2 PX -0.01156 -0.02396 0.00860 -0.00436 -0.00277 167 O2 PY -0.01221 -0.02285 0.00294 0.01435 -0.00990 168 O2 PZ -0.00278 0.01233 -0.00157 -0.03559 -0.00051 MO: 131 132 133 134 135 Eigenvalues: 1.41429 1.41893 1.42949 1.43649 1.45591 (ev): 38.48471 38.61115 38.89836 39.08887 39.61724 A A A A A 1 N2 S 0.00336 0.02621 -0.02707 0.00731 -0.00069 2 N2 S -0.00140 -0.05236 0.09961 -0.00623 0.00278 3 N2 PX -0.02332 0.00390 0.04733 -0.08478 0.01403 4 N2 PY -0.01006 -0.21900 0.04548 -0.06572 0.00919 5 N2 PZ -0.05054 -0.23699 0.14695 -0.31095 -0.02577 6 N2 S -0.09290 -0.37023 0.20852 0.09627 0.02072 7 N2 PX 0.05822 0.05998 -0.22387 -0.07399 -0.04162 8 N2 PY 0.00099 0.06800 0.01471 0.15631 0.01366 9 N2 PZ 0.06759 0.21723 -0.00597 0.27858 0.02643 10 C6 S 0.00227 0.01148 0.00477 -0.00107 0.00119 11 C6 S -0.02651 -0.03090 -0.06841 0.10872 -0.06067 12 C6 PX -0.00787 0.03084 0.02883 0.00992 0.01461 13 C6 PY 0.00542 -0.16284 0.07785 -0.08597 0.00008 14 C6 PZ -0.01579 -0.09994 0.15950 0.06285 0.01053 15 C6 S 0.14739 0.21346 0.08572 0.06271 0.11177 16 C6 PX 0.04666 0.19245 -0.12465 -0.13490 -0.07196 17 C6 PY -0.04918 0.51817 -0.26683 0.11730 -0.00180 18 C6 PZ 0.09673 0.64543 -0.81415 -0.50398 -0.11217 19 H11 S 0.02836 0.30538 -0.31582 0.25684 0.01093 20 H11 S -0.04985 -0.36311 0.35129 -0.40492 -0.02295 21 H2 S 0.03989 0.62682 -0.26512 -0.42560 -0.03949 22 H2 S -0.03281 -0.66505 0.24507 0.42310 0.03006 23 N3 S 0.00344 0.01064 -0.01233 -0.01051 0.00083 24 N3 S -0.00250 -0.03509 0.03345 0.02191 -0.00197 25 N3 PX -0.02811 -0.16985 0.13474 0.27311 0.02133 26 N3 PY -0.09653 -0.26835 0.18133 0.46295 0.04619 27 N3 PZ 0.04740 -0.41501 0.07119 -0.12509 -0.01236 28 N3 S -0.01598 -0.22611 0.13863 0.00937 -0.03217 29 N3 PX 0.02515 -0.13619 -0.01093 -0.23190 -0.00045 30 N3 PY 0.10459 0.15091 -0.16440 -0.39157 -0.02333 31 N3 PZ -0.07194 0.14111 0.12640 0.34517 0.05443 32 H12 S 0.02448 -0.58425 0.13627 0.25682 0.04776 33 H12 S -0.00464 0.61457 -0.18058 -0.41079 -0.03242 34 N4 S -0.00212 -0.02276 0.00308 0.01180 0.00369 35 N4 S 0.01423 0.08714 0.02100 -0.00677 -0.00980 36 N4 PX 0.00551 0.11256 0.01172 0.13650 0.00205 37 N4 PY 0.00667 0.01303 -0.14008 -0.12655 -0.03049 38 N4 PZ 0.02500 0.06423 0.18749 0.16284 0.04726 39 N4 S -0.00155 0.31633 -0.52946 -0.18951 -0.07279 40 N4 PX -0.01677 -0.10394 -0.02457 -0.10779 0.00905 41 N4 PY 0.00790 0.03095 -0.03226 -0.02226 -0.00619 42 N4 PZ -0.04337 0.10010 -0.33233 -0.22827 -0.07520 43 H13 S 0.00744 -0.17058 -0.45596 0.03837 -0.03701 44 H13 S -0.01750 0.22759 0.60727 -0.04327 0.03835 45 H14 S -0.02329 0.03277 0.12603 0.12191 0.03733 46 H14 S 0.01427 -0.06659 -0.28470 -0.16033 -0.05907 47 C1 S 0.00386 0.02187 0.05075 0.00092 -0.00055 48 C1 S -0.02061 -0.13016 -0.32365 0.01682 0.00773 49 C1 PX -0.02568 -0.04951 -0.37298 0.13233 0.01269 50 C1 PY -0.02239 -0.16232 -0.05498 -0.13102 -0.01392 51 C1 PZ -0.01099 -0.00049 0.32166 -0.04667 0.00901 52 C1 S 0.01860 0.12824 0.58457 -0.04148 0.02278 53 C1 PX 0.03471 -0.03636 0.52284 -0.23038 -0.04090 54 C1 PY 0.05382 0.45859 0.30845 0.38194 0.03594 55 C1 PZ 0.04778 0.02542 -0.58329 0.22952 -0.01661 56 H1 S 0.03456 0.19402 0.35693 -0.06279 -0.00066 57 H1 S -0.07236 -0.25802 -0.55331 0.07232 0.02230 58 H3 S 0.04237 0.21355 0.57913 0.18756 0.02218 59 H3 S -0.00911 -0.15952 -1.03268 -0.01308 -0.03722 60 C2 S 0.00054 -0.02117 -0.04132 0.01946 0.00589 61 C2 S -0.00491 0.06947 0.22435 -0.14120 -0.02911 62 C2 PX -0.01383 -0.17493 -0.29522 0.08756 0.04236 63 C2 PY 0.00131 -0.09665 0.02134 -0.11424 0.00780 64 C2 PZ 0.00005 0.00173 0.12162 -0.10762 -0.00272 65 C2 S 0.00295 -0.05071 -0.05774 0.04382 0.02775 66 C2 PX -0.00310 0.17359 0.47591 -0.34438 -0.05671 67 C2 PY 0.00445 0.20468 0.15013 0.26141 0.01030 68 C2 PZ -0.05131 -0.07824 -0.09339 -0.10408 0.01799 69 H4 S 0.04785 -0.06630 -0.39898 0.43097 0.02205 70 H4 S -0.01932 0.07170 0.46146 -0.41565 -0.02803 71 H6 S -0.03608 -0.35505 -0.18165 -0.20193 0.08679 72 H6 S 0.02600 0.40424 0.34309 0.05173 -0.11518 73 C3 S -0.00435 -0.01582 0.00940 -0.04968 -0.00801 74 C3 S 0.01424 0.05378 -0.08363 0.21885 0.04124 75 C3 PX 0.01125 -0.01083 -0.10583 0.10029 0.02404 76 C3 PY -0.03740 -0.22759 -0.13793 -0.29768 -0.03840 77 C3 PZ 0.01695 0.05399 0.00354 -0.03179 -0.00668 78 C3 S -0.03085 -0.11323 -0.04793 -0.18326 -0.04930 79 C3 PX 0.01105 0.12099 0.12689 -0.02278 -0.04475 80 C3 PY 0.05834 0.38172 0.10396 0.60126 0.07519 81 C3 PZ 0.00362 -0.08364 -0.14065 0.22612 -0.00418 82 H5 S -0.06408 -0.20029 0.18059 -0.47055 -0.03739 83 H5 S 0.04540 0.08301 -0.23212 0.30532 0.05127 84 H8 S -0.03630 -0.10919 0.01260 -0.30802 -0.04385 85 H8 S 0.06081 0.33167 0.10457 0.49807 0.06687 86 C4 S 0.00170 0.00591 0.00396 -0.00750 0.05481 87 C4 S -0.00362 -0.00294 0.01074 0.03544 -0.29340 88 C4 PX -0.00674 0.01342 0.04938 0.01000 -0.30663 89 C4 PY 0.01702 0.05342 0.01439 -0.05043 0.24590 90 C4 PZ -0.02872 -0.11211 -0.03051 0.00911 0.08312 91 C4 S -0.01330 -0.11709 -0.25677 -0.00345 0.45107 92 C4 PX -0.01111 -0.06899 -0.19187 -0.02750 0.73519 93 C4 PY -0.03257 -0.11478 -0.14384 0.06019 -0.10742 94 C4 PZ -0.05353 0.13660 0.07241 -0.00739 -0.19535 95 H7 S 0.27277 0.14290 0.03267 -0.07805 0.57035 96 H7 S -0.24661 -0.21582 -0.05056 0.09568 -0.60351 97 H15 S 0.00934 -0.06733 -0.15270 -0.17229 -0.06504 98 H15 S -0.01021 0.01144 0.09750 0.27724 0.06392 99 H16 S -0.24274 -0.04292 -0.00931 -0.06140 0.60314 100 H16 S 0.20595 0.09672 0.01313 0.06429 -0.64998 101 C7 S -0.00114 -0.00134 0.00471 0.00442 -0.01168 102 C7 S 0.00497 0.00478 -0.02796 -0.01967 0.05019 103 C7 PX 0.11866 -0.04419 -0.02608 0.02472 -0.15307 104 C7 PY 0.01831 0.02786 -0.02497 -0.04329 0.10352 105 C7 PZ 0.51108 -0.09653 0.00375 -0.00303 0.03289 106 C7 S 0.01033 0.02984 0.05904 0.00882 -0.09632 107 C7 PX -0.14582 0.10187 0.08300 -0.06735 0.54812 108 C7 PY -0.03249 -0.07741 -0.01253 0.06735 -0.08865 109 C7 PZ -0.68686 0.14769 -0.01293 0.01699 -0.13066 110 H9 S -0.44751 0.06804 0.04968 0.03380 -0.13247 111 H9 S 0.81874 -0.12789 -0.04610 -0.05225 0.15604 112 H20 S 0.43170 -0.06444 0.05101 0.03961 -0.13980 113 H20 S -0.79042 0.17433 -0.03926 -0.05697 0.16883 114 C8 S -0.00087 -0.00064 -0.00067 0.00255 -0.05113 115 C8 S 0.00177 -0.00174 0.00158 -0.00410 0.21304 116 C8 PX 0.08845 0.05267 0.06876 0.00434 -0.29168 117 C8 PY 0.00284 -0.00837 -0.03267 0.00577 -0.21596 118 C8 PZ 0.32964 0.03695 -0.00402 -0.00738 0.06395 119 C8 S 0.00652 0.02503 0.04289 -0.00627 -0.23205 120 C8 PX -0.08063 -0.15956 -0.18245 0.01394 0.63972 121 C8 PY -0.00039 0.04079 0.10440 -0.00339 0.13496 122 C8 PZ -0.21660 -0.05841 0.02689 -0.00122 -0.15121 123 H19 S -0.46289 -0.03459 -0.00402 0.04282 -0.54987 124 H19 S 0.59847 0.09264 0.04637 -0.03795 0.52931 125 H21 S 0.44359 0.03183 0.02099 0.02227 -0.58244 126 H21 S -0.58396 -0.06810 0.00322 -0.01403 0.57562 127 C9 S 0.00115 0.00396 0.00389 -0.00149 0.00462 128 C9 S -0.00129 -0.00044 -0.00073 -0.00040 -0.03712 129 C9 PX -0.06943 0.01340 -0.02860 -0.00099 -0.02467 130 C9 PY -0.00408 -0.01531 -0.03166 0.00559 -0.08447 131 C9 PZ -0.29846 0.08532 0.01345 -0.00176 0.00582 132 C9 S -0.01200 -0.08207 -0.12565 0.00940 0.31723 133 C9 PX 0.04486 -0.02209 0.01134 -0.00765 0.16911 134 C9 PY 0.01921 0.08205 0.11508 -0.03531 0.12909 135 C9 PZ 0.19510 -0.09778 -0.01439 0.01011 -0.03511 136 H22 S 0.50493 -0.06698 0.01146 -0.00301 -0.01230 137 H22 S -0.59597 0.11133 -0.02059 0.00705 -0.08335 138 H23 S 0.02323 0.05203 0.03750 -0.02837 0.05340 139 H23 S -0.01427 -0.00233 0.03178 0.00396 0.07186 140 H24 S -0.50615 0.08851 0.01324 0.00204 -0.00034 141 H24 S 0.59396 -0.14972 -0.03291 0.01007 -0.08620 142 C5 S -0.00028 0.00123 -0.00173 0.00294 -0.01327 143 C5 S -0.00276 0.03738 0.04675 -0.04919 0.18870 144 C5 PX -0.00840 0.02130 0.05364 -0.01070 -0.08675 145 C5 PY -0.00090 0.02079 0.07277 -0.00193 0.06316 146 C5 PZ -0.01529 -0.00654 -0.01541 0.00225 0.02549 147 C5 S 0.01617 0.04444 0.09943 0.06843 -0.55909 148 C5 PX 0.02120 -0.08816 -0.29504 -0.00224 0.34670 149 C5 PY -0.00783 -0.12369 -0.18500 0.07390 -0.10796 150 C5 PZ 0.07348 0.03519 0.07395 -0.01166 -0.08994 151 O1 S 0.00047 0.00760 0.00869 -0.00096 0.00894 152 O1 S -0.00200 -0.01433 -0.00993 -0.00133 -0.02421 153 O1 PX -0.00735 -0.05559 -0.03823 -0.02514 0.06763 154 O1 PY -0.00206 0.06546 0.07780 0.01462 0.01461 155 O1 PZ -0.00345 -0.01161 -0.01568 -0.00279 -0.00010 156 O1 S -0.00394 -0.04464 -0.04326 0.01435 -0.08851 157 O1 PX 0.00522 0.01303 -0.05353 0.00445 -0.01632 158 O1 PY 0.00270 -0.04108 -0.05621 -0.01338 0.00050 159 O1 PZ -0.01245 0.00664 0.03271 0.00345 -0.00103 160 O2 S -0.00172 0.00677 -0.00191 -0.00235 -0.00206 161 O2 S 0.00635 -0.00921 0.00011 0.00177 -0.01761 162 O2 PX -0.01128 0.04443 -0.01989 -0.04580 0.02921 163 O2 PY 0.00484 -0.03188 0.02439 0.00668 0.04940 164 O2 PZ -0.06671 -0.00576 -0.02109 -0.03425 -0.02131 165 O2 S 0.00430 -0.01483 0.06518 -0.01108 0.18113 166 O2 PX 0.00105 -0.05546 0.06671 0.05473 -0.05302 167 O2 PY -0.00482 -0.05101 0.02106 0.05426 -0.06915 168 O2 PZ 0.02300 -0.01422 0.00586 0.03037 0.02791 MO: 136 137 138 139 140 Eigenvalues: 1.46231 1.46650 1.47843 1.48692 1.53497 (ev): 39.79140 39.90554 40.23023 40.46109 41.76877 A A A A A 1 N2 S -0.00258 -0.00131 0.00212 0.00654 -0.01332 2 N2 S 0.00974 0.00626 -0.00827 0.01496 0.05132 3 N2 PX 0.05445 0.06576 -0.02482 -0.02046 0.20715 4 N2 PY 0.02911 0.04373 -0.02715 0.25447 0.11012 5 N2 PZ 0.02661 0.03768 0.01422 -0.39339 0.10628 6 N2 S -0.02661 -0.08474 -0.02822 -0.37061 0.21737 7 N2 PX -0.08944 -0.06284 0.05304 0.27323 -0.43642 8 N2 PY 0.01470 -0.01036 0.00851 -0.36938 -0.06084 9 N2 PZ -0.01459 -0.02141 -0.01270 0.59849 -0.25422 10 C6 S 0.00478 0.00781 0.00003 0.01660 -0.00649 11 C6 S -0.16278 -0.28799 0.01923 -0.85239 0.41318 12 C6 PX 0.03756 0.04675 -0.00949 -0.00978 0.00782 13 C6 PY 0.03440 0.04131 -0.00079 0.01678 -0.07149 14 C6 PZ 0.00966 -0.00609 -0.00615 -0.05776 0.00298 15 C6 S 0.32101 0.62708 -0.05003 2.43031 -0.85713 16 C6 PX -0.18619 -0.25818 0.08433 -0.16965 -0.38021 17 C6 PY -0.02114 0.02464 -0.00030 -0.05843 0.41925 18 C6 PZ -0.13516 -0.07052 0.08764 0.08138 -0.13519 19 H11 S -0.05629 -0.06501 0.01182 0.05854 -0.08863 20 H11 S 0.08062 0.10475 -0.00946 -0.23928 0.21836 21 H2 S 0.05340 0.14746 0.02924 0.09748 -0.01029 22 H2 S -0.08844 -0.22145 -0.01549 -0.27392 -0.11151 23 N3 S 0.00601 0.01276 -0.00050 0.02947 0.00390 24 N3 S -0.01316 -0.03070 -0.00152 -0.05341 -0.01368 25 N3 PX -0.06878 -0.07637 0.00539 0.22186 0.03405 26 N3 PY -0.11692 -0.22531 -0.00511 -0.31020 -0.03315 27 N3 PZ 0.05005 0.02845 -0.00688 -0.09447 -0.09130 28 N3 S -0.10309 -0.19996 0.02654 -0.43236 -0.06870 29 N3 PX 0.06834 0.02567 -0.02018 -0.39085 -0.04713 30 N3 PY 0.17274 0.32651 -0.01937 0.64142 0.08526 31 N3 PZ -0.01723 -0.00509 -0.02716 0.21295 0.18961 32 H12 S 0.00044 -0.03829 -0.03518 0.27108 -0.02503 33 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-0.05927 -0.13551 53 C1 PX -0.03296 -0.08670 0.02462 0.11419 -0.34948 54 C1 PY 0.10705 0.07197 -0.03881 -0.05021 0.21816 55 C1 PZ -0.15594 -0.20326 0.03086 0.05236 -0.16779 56 H1 S 0.11391 0.14173 0.00124 -0.06896 -0.02076 57 H1 S -0.07560 -0.04779 -0.01727 0.03451 0.24772 58 H3 S 0.10092 0.08654 -0.01852 0.07164 -0.05177 59 H3 S -0.22720 -0.24125 0.04337 -0.05344 -0.00073 60 C2 S 0.02392 0.03524 -0.00264 -0.00551 0.00596 61 C2 S -0.10472 -0.14649 0.01053 0.01662 -0.00080 62 C2 PX 0.16032 0.25515 -0.01983 -0.08065 0.08092 63 C2 PY 0.04296 0.06926 -0.01420 0.16615 0.02419 64 C2 PZ -0.03772 -0.03445 -0.00561 0.12347 0.01435 65 C2 S 0.11695 0.15213 -0.02574 0.09389 0.08009 66 C2 PX -0.17081 -0.27221 0.01433 0.19559 -0.01091 67 C2 PY 0.07844 0.07642 0.01100 -0.41161 -0.00742 68 C2 PZ 0.20827 0.28174 0.00082 -0.39109 0.06366 69 H4 S 0.02268 0.01721 -0.00479 0.06485 -0.03011 70 H4 S -0.11194 -0.12961 0.00014 0.17401 0.00652 71 H6 S 0.45217 0.68872 -0.05662 -0.06746 0.20094 72 H6 S -0.50693 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92 C4 PX 0.35928 -0.22326 0.41084 -0.04320 -1.22441 93 C4 PY -0.04979 0.32315 0.26872 -0.11130 -0.64528 94 C4 PZ -0.12850 -0.00288 -0.09668 -0.00430 0.32831 95 H7 S 0.13182 -0.23760 0.07868 -0.04372 0.13344 96 H7 S -0.15967 0.36499 0.04339 0.05002 -0.19858 97 H15 S -0.30655 -0.40156 0.03598 0.18819 -0.12602 98 H15 S 0.26944 0.34350 -0.03435 -0.16427 0.10605 99 H16 S 0.16766 -0.16459 0.07469 0.04036 0.14591 100 H16 S -0.23152 0.23241 0.05906 -0.09882 -0.19856 101 C7 S -0.03789 0.03422 0.05587 -0.00013 0.00101 102 C7 S 0.22210 -0.18569 -0.25862 -0.00328 0.00726 103 C7 PX -0.00326 0.11034 -0.18556 -0.06996 -0.52530 104 C7 PY 0.33561 -0.29943 -0.25806 0.01928 0.00540 105 C7 PZ -0.01157 -0.01563 0.05797 0.03903 0.13672 106 C7 S -0.19431 0.08800 0.31033 0.04398 -0.16257 107 C7 PX -0.11100 -0.25994 0.45325 0.22234 1.27714 108 C7 PY -0.53205 0.50116 0.17218 -0.05854 0.06725 109 C7 PZ 0.05525 0.05843 -0.13903 0.04976 -0.40228 110 H9 S -0.27478 0.24475 0.58777 -0.10080 0.06924 111 H9 S 0.43315 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0.05073 -0.00945 -0.11859 131 C9 PZ 0.01361 -0.02620 0.10931 -0.00947 0.08117 132 C9 S 0.04975 0.15625 -0.16095 -0.15864 -1.03850 133 C9 PX 0.29469 -0.23862 0.87718 0.13491 0.27307 134 C9 PY -0.41807 0.06444 -0.13926 0.09791 0.74418 135 C9 PZ -0.05639 0.07881 -0.22347 0.14462 -0.15055 136 H22 S -0.26154 0.16008 -0.46400 -0.09783 -0.06183 137 H22 S 0.33409 -0.18733 0.45164 -0.00206 0.00489 138 H23 S -0.28288 0.08841 -0.43353 0.00981 0.21506 139 H23 S 0.19009 -0.16965 0.71920 0.08569 0.35710 140 H24 S -0.25076 0.17159 -0.48028 0.01229 -0.10292 141 H24 S 0.33281 -0.17717 0.46043 0.06291 -0.02053 142 C5 S -0.00630 -0.00168 0.00408 0.00082 -0.00229 143 C5 S 0.12979 0.00724 -0.04546 -0.08162 -0.30427 144 C5 PX 0.03501 0.10120 0.08785 -0.05318 -0.30985 145 C5 PY 0.03885 -0.00524 -0.04031 -0.02678 0.07426 146 C5 PZ -0.01846 -0.02751 -0.02264 0.13193 0.04711 147 C5 S -0.38966 -0.10575 -0.23432 0.21255 1.42007 148 C5 PX -0.07823 -0.17465 -0.03441 0.14568 0.61328 149 C5 PY 0.07208 -0.05622 0.13556 0.05208 -1.02575 150 C5 PZ 0.03545 0.05526 0.00429 -0.23248 -0.06085 151 O1 S -0.00469 -0.00795 0.00007 -0.00124 0.02750 152 O1 S 0.01498 0.03890 -0.00686 0.00239 -0.01881 153 O1 PX 0.10357 0.11255 0.00326 -0.02967 -0.03669 154 O1 PY -0.01921 -0.05758 0.00081 -0.01491 0.03378 155 O1 PZ 0.04396 0.07912 -0.01039 -0.01807 0.06524 156 O1 S 0.07462 0.03295 0.07095 -0.05167 -0.71113 157 O1 PX -0.11519 -0.09495 -0.00590 0.07020 0.24022 158 O1 PY 0.01429 0.02463 0.00274 0.00620 -0.07373 159 O1 PZ -0.00355 -0.02408 0.00543 0.02522 -0.09672 160 O2 S 0.00142 -0.00203 -0.00029 -0.00689 -0.01182 161 O2 S -0.00653 0.00392 -0.00077 0.02974 0.01731 162 O2 PX -0.01246 -0.02255 -0.00944 0.03698 0.06261 163 O2 PY 0.02074 0.02577 0.02242 0.03708 -0.04228 164 O2 PZ -0.00713 -0.01272 0.00610 -0.05448 -0.02111 165 O2 S 0.02829 0.03032 -0.02357 -0.03643 0.25580 166 O2 PX 0.01423 0.04323 0.02933 -0.03679 -0.15399 167 O2 PY -0.01723 -0.04544 -0.03619 0.01750 -0.04327 168 O2 PZ -0.00210 -0.00371 -0.01025 0.08077 0.03646 MO: 141 142 143 144 145 Eigenvalues: 1.54996 1.57931 1.63055 1.64843 1.69361 (ev): 42.17658 42.97515 44.36947 44.85609 46.08553 A A A A A 1 N2 S -0.02391 -0.00942 0.00428 -0.00259 0.00736 2 N2 S 0.11541 0.04044 0.01366 0.04354 -0.03422 3 N2 PX 0.44458 -0.33310 -0.00354 0.18304 0.00196 4 N2 PY 0.40279 -0.39908 0.07147 0.26939 0.00504 5 N2 PZ 0.01211 0.30441 0.05964 -0.00821 -0.00203 6 N2 S 0.22503 0.38693 -0.16882 -0.13334 -0.14757 7 N2 PX -0.88839 0.52068 0.11739 -0.33977 0.09051 8 N2 PY -0.40917 0.41868 -0.24943 -0.39168 -0.20880 9 N2 PZ -0.15140 -0.55959 -0.07731 0.05220 -0.12700 10 C6 S -0.00615 -0.00546 0.00419 0.00480 0.00246 11 C6 S 0.75648 0.30335 -0.23662 0.02813 -0.10365 12 C6 PX -0.05423 0.13230 0.08636 -0.03281 -0.03989 13 C6 PY -0.13195 -0.07339 -0.02028 -0.03235 0.03009 14 C6 PZ -0.00201 -0.02499 0.00698 0.04138 -0.00537 15 C6 S -1.18155 0.44056 1.22623 0.28114 -0.18622 16 C6 PX -0.45617 -1.21687 -0.44780 0.09771 0.11824 17 C6 PY 0.78343 0.53965 0.79749 0.46824 0.67738 18 C6 PZ -0.29333 0.09577 0.21681 -0.28136 0.90159 19 H11 S -0.20173 -0.01472 -0.00070 -0.04798 0.10132 20 H11 S 0.37280 0.22515 0.11052 0.13616 -0.06014 21 H2 S -0.02642 -0.00093 0.07573 -0.01932 0.12902 22 H2 S -0.23151 -0.24190 -0.27695 -0.10407 -0.11266 23 N3 S 0.00775 0.02964 0.03092 0.00530 0.01518 24 N3 S -0.01790 -0.06125 -0.10889 -0.01656 -0.07720 25 N3 PX 0.06780 0.34478 0.59629 0.17700 0.44470 26 N3 PY -0.20320 -0.25665 -0.18903 -0.03354 -0.09451 27 N3 PZ -0.14964 -0.03193 -0.14414 -0.13995 -0.02542 28 N3 S -0.08354 -0.50440 -0.40088 -0.06324 -0.05282 29 N3 PX -0.16770 -0.61153 -1.14253 -0.38003 -0.89340 30 N3 PY 0.32104 0.72129 0.53768 0.08457 0.16379 31 N3 PZ 0.34745 0.21594 0.28317 0.28695 -0.11707 32 H12 S 0.00205 0.21822 0.15739 0.03456 0.04124 33 H12 S 0.01426 -0.48111 -0.68372 -0.19196 -0.54008 34 N4 S 0.01290 0.02268 -0.01291 -0.01649 -0.03757 35 N4 S -0.04277 -0.04962 0.05870 0.05851 0.17191 36 N4 PX -0.19134 -0.22911 0.25618 0.33880 -0.09083 37 N4 PY 0.04669 0.23258 0.21098 0.36159 -0.26248 38 N4 PZ 0.08450 0.18172 -0.15886 -0.12682 -0.53390 39 N4 S 0.26925 0.09740 0.03769 -0.02049 0.17363 40 N4 PX 0.34860 0.52683 -0.25962 -0.51060 0.21708 41 N4 PY -0.16183 -0.43376 -0.43539 -0.66329 0.57053 42 N4 PZ 0.10897 -0.18775 0.22656 0.14737 1.05457 43 H13 S 0.10242 0.37950 -0.06492 -0.21376 -0.29793 44 H13 S -0.08996 -0.64993 -0.24370 -0.22682 0.83064 45 H14 S 0.19325 0.14908 -0.06779 -0.15973 -0.12095 46 H14 S -0.04313 0.11218 0.18712 0.21972 0.43977 47 C1 S -0.00338 0.00643 0.00134 -0.00136 -0.00094 48 C1 S 0.07607 0.14267 0.03283 -0.02222 -0.01330 49 C1 PX 0.15406 0.09207 0.09161 0.07122 -0.04287 50 C1 PY -0.17256 0.00886 -0.05727 -0.07625 -0.03990 51 C1 PZ 0.11871 0.11215 0.00911 0.00687 -0.08142 52 C1 S -0.04166 -0.50076 -0.25198 -0.01846 0.03591 53 C1 PX -0.32052 -0.37056 -0.27109 -0.12436 0.16986 54 C1 PY 0.67335 -0.25242 0.07151 0.28743 -0.03606 55 C1 PZ -0.28831 -0.49825 -0.19643 -0.05237 0.24808 56 H1 S -0.05013 0.27778 0.12896 -0.00700 -0.03667 57 H1 S 0.19429 0.16470 0.07654 0.02977 -0.09890 58 H3 S 0.02846 -0.05264 -0.13643 -0.08267 0.03411 59 H3 S -0.17346 -0.08631 0.15349 0.09416 0.11098 60 C2 S -0.01013 -0.00970 -0.00377 -0.00128 0.00359 61 C2 S -0.01087 0.16360 -0.02928 -0.07740 0.02121 62 C2 PX -0.15356 0.00094 -0.07954 -0.07610 0.08313 63 C2 PY 0.10304 -0.27590 0.01166 0.10162 0.05068 64 C2 PZ -0.01880 -0.03603 -0.04943 -0.01227 -0.01964 65 C2 S 0.32274 -0.48982 0.09348 0.28015 0.05907 66 C2 PX 0.50398 0.04076 0.32983 0.30619 -0.24332 67 C2 PY -0.19639 0.72381 -0.01486 -0.23253 -0.13378 68 C2 PZ -0.03597 0.43111 0.22953 -0.01167 -0.03079 69 H4 S 0.04019 -0.24143 -0.07168 0.03255 0.01837 70 H4 S -0.06087 0.04402 -0.07131 -0.06190 0.00608 71 H6 S -0.16426 -0.07724 -0.01528 -0.01231 0.15113 72 H6 S 0.40149 0.38804 0.25561 0.13607 -0.39102 73 C3 S 0.00317 -0.01514 0.00400 0.00704 -0.00326 74 C3 S 0.05519 0.09595 -0.01167 -0.03401 0.08637 75 C3 PX -0.05656 0.01060 -0.01747 -0.02139 0.03033 76 C3 PY -0.16153 -0.02835 -0.02323 -0.04128 0.00577 77 C3 PZ 0.01343 -0.00445 0.02134 0.01504 0.00843 78 C3 S -0.42972 0.21398 -0.07879 -0.18148 -0.12982 79 C3 PX 0.29375 -0.30632 0.03504 0.16272 -0.04632 80 C3 PY 0.23188 0.14830 -0.00994 -0.00669 0.03884 81 C3 PZ -0.15036 -0.04802 -0.16858 -0.11294 -0.00996 82 H5 S -0.02130 -0.01073 0.03402 0.01619 -0.01881 83 H5 S -0.07419 0.12681 -0.00628 -0.05460 0.08269 84 H8 S 0.08374 -0.11728 0.03377 0.06179 -0.00306 85 H8 S 0.20639 0.12788 0.02468 0.02067 0.03645 86 C4 S -0.01006 -0.00100 -0.00864 -0.01121 0.02801 87 C4 S 0.01345 0.00671 0.02514 0.07748 -0.31723 88 C4 PX -0.23696 -0.03871 -0.03445 0.07983 0.00557 89 C4 PY -0.04820 0.02125 -0.03085 -0.04195 0.08601 90 C4 PZ 0.04185 0.05476 -0.15957 0.18      !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopqrstuvxyz{|}~712 0.07931 91 C4 S 0.66634 0.16105 0.01779 -0.01859 -0.08866 92 C4 PX 0.78476 0.13092 0.34116 -0.23243 -0.50939 93 C4 PY 0.34021 0.00861 0.04683 0.11607 -0.44014 94 C4 PZ -0.09804 -0.33817 0.89361 -1.14333 -0.29434 95 H7 S -0.03583 0.08492 -0.31242 0.21891 0.24619 96 H7 S -0.00001 0.03821 -0.11265 0.34513 -0.24432 97 H15 S -0.04382 -0.12899 -0.00519 0.02153 -0.00839 98 H15 S 0.03230 0.08131 -0.08846 -0.07076 0.03580 99 H16 S -0.00455 -0.07410 0.15696 -0.37740 0.06224 100 H16 S 0.07962 -0.08657 0.27065 -0.07876 -0.42714 101 C7 S 0.00120 -0.00219 -0.00426 -0.00307 0.00734 102 C7 S -0.00676 0.01135 0.03085 0.04548 -0.16905 103 C7 PX 0.30686 0.03576 -0.04525 -0.18123 0.17870 104 C7 PY 0.01744 0.02078 -0.00685 -0.02900 0.05018 105 C7 PZ -0.06300 -0.06259 0.18693 -0.16339 -0.10978 106 C7 S 0.13376 0.03893 -0.04982 -0.12670 0.27191 107 C7 PX -0.74653 0.02695 -0.08346 0.62887 -0.34661 108 C7 PY -0.11592 -0.05402 0.03385 0.12769 -0.15412 109 C7 PZ 0.02877 0.47141 -1.21043 1.28407 0.53628 110 H9 S 0.11027 -0.20202 0.31075 -0.48525 -0.03620 111 H9 S -0.03060 0.02935 0.17925 -0.11901 -0.14531 112 H20 S -0.03144 0.18008 -0.44270 0.36513 0.20494 113 H20 S -0.01486 0.02565 -0.06712 0.20500 -0.02159 114 C8 S 0.00342 0.00032 -0.00253 -0.00491 0.01163 115 C8 S 0.03378 0.00397 0.02174 0.05318 -0.19373 116 C8 PX -0.24355 -0.03065 -0.01655 0.06592 0.02858 117 C8 PY 0.06274 0.01478 -0.00096 -0.00243 -0.01253 118 C8 PZ 0.04347 0.06749 -0.13770 0.14970 0.04194 119 C8 S -0.49173 -0.08148 0.08875 0.10642 0.01431 120 C8 PX 0.56152 -0.02174 0.26165 -0.25485 -0.31985 121 C8 PY -0.37563 -0.07787 0.04805 0.05350 -0.04248 122 C8 PZ 0.03232 -0.47191 0.98989 -1.14174 -0.27086 123 H19 S -0.10551 0.17016 -0.34675 0.34230 0.15541 124 H19 S -0.02592 0.00922 -0.08434 0.16748 -0.04617 125 H21 S 0.04627 -0.19106 0.32667 -0.37968 -0.03914 126 H21 S -0.04629 -0.01757 0.10435 -0.10136 -0.14036 127 C9 S -0.00543 -0.00127 -0.00159 -0.00276 0.00989 128 C9 S -0.05319 -0.00184 0.03495 0.06178 -0.19033 129 C9 PX 0.13658 0.01327 -0.00350 -0.05007 0.05222 130 C9 PY 0.05834 0.00740 -0.00296 -0.00913 0.00890 131 C9 PZ -0.02260 -0.03353 0.05668 -0.04779 -0.03001 132 C9 S 0.53848 0.08352 -0.07393 -0.13568 0.23687 133 C9 PX -0.13489 0.05662 -0.08853 0.22417 -0.16977 134 C9 PY -0.38260 -0.05070 0.02191 0.05847 -0.00064 135 C9 PZ -0.06671 0.26435 -0.53525 0.55946 0.21541 136 H22 S 0.05638 -0.06975 0.12512 -0.16851 0.01765 137 H22 S 0.03822 -0.05383 0.13346 -0.10524 -0.15233 138 H23 S -0.11934 -0.01747 0.00767 0.00864 0.01396 139 H23 S -0.16000 -0.01899 0.04145 0.07931 -0.18476 140 H24 S -0.00324 0.07474 -0.14791 0.12265 0.09361 141 H24 S -0.00221 0.06039 -0.10474 0.16818 -0.06986 142 C5 S 0.01977 0.00252 -0.01375 -0.01131 0.00617 143 C5 S -0.28476 -0.15809 0.38084 0.44487 -0.77422 144 C5 PX -0.03963 -0.04703 -0.02339 -0.08377 0.23283 145 C5 PY -0.20429 -0.05793 0.03298 0.00902 0.11663 146 C5 PZ -0.02499 0.06855 0.02613 -0.05823 -0.12267 147 C5 S -0.15218 0.13181 -0.67229 -0.76844 1.39475 148 C5 PX 0.23784 0.18150 -0.03599 0.28295 -0.78417 149 C5 PY 1.00642 0.27215 -0.03878 -0.10437 -0.29932 150 C5 PZ -0.05454 -0.09618 -0.23872 0.31578 0.40877 151 O1 S -0.00605 -0.00684 -0.00891 -0.00553 0.01170 152 O1 S 0.00244 0.00132 0.00469 0.00535 -0.01478 153 O1 PX -0.05607 -0.04757 0.05842 0.05940 -0.06701 154 O1 PY 0.04315 -0.02334 -0.07619 -0.09420 0.17617 155 O1 PZ 0.00286 -0.07766 -0.00210 -0.06818 0.08656 156 O1 S 0.13564 0.05795 0.17017 0.08534 -0.12343 157 O1 PX -0.07326 0.08146 -0.05791 -0.06290 0.02646 158 O1 PY -0.11776 0.03034 0.11495 0.10520 -0.14315 159 O1 PZ 0.01069 0.03174 0.03452 -0.01222 -0.07110 160 O2 S 0.01571 -0.00334 -0.01541 -0.01174 -0.00639 161 O2 S -0.00862 0.02172 0.02818 0.01279 0.03708 162 O2 PX 0.02924 -0.00697 -0.03644 -0.10652 0.05352 163 O2 PY -0.05030 0.05309 0.20165 0.10500 0.05603 164 O2 PZ 0.02941 -0.07013 0.15018 -0.13099 -0.03194 165 O2 S -0.45759 -0.11499 0.21051 0.25087 -0.13982 166 O2 PX -0.09107 -0.01465 0.08928 0.07483 0.08738 167 O2 PY 0.09658 0.02120 -0.12819 -0.13481 0.06852 168 O2 PZ -0.01870 0.07272 -0.06326 0.04984 -0.02384 MO: 146 147 148 149 150 Eigenvalues: 1.72816 1.76668 1.86074 1.90886 1.93839 (ev): 47.02554 48.07381 50.63342 51.94281 52.74620 A A A A A 1 N2 S 0.00377 -0.02221 -0.02713 -0.00466 0.00773 2 N2 S 0.00780 0.06049 0.19183 -0.00128 -0.08950 3 N2 PX -0.08602 -0.31260 0.09224 -0.13039 -0.19499 4 N2 PY 0.16577 0.14148 0.01875 -0.05117 -0.01756 5 N2 PZ -0.04867 -0.25823 0.33498 0.02591 -0.52041 6 N2 S -0.12218 0.67879 0.25594 0.33480 -0.09585 7 N2 PX 0.20670 0.24340 -0.31451 -0.04736 0.65253 8 N2 PY -0.20517 -0.23027 0.02265 0.39471 0.11112 9 N2 PZ 0.28961 0.17641 -0.85490 -0.04660 1.53471 10 C6 S -0.00171 -0.00231 -0.00449 0.00460 0.00832 11 C6 S -0.27698 -0.06673 -0.32730 0.33805 0.37048 12 C6 PX 0.09535 0.01514 -0.09241 0.09148 0.13728 13 C6 PY -0.00076 0.02375 0.15089 -0.00458 -0.08650 14 C6 PZ 0.03256 0.05245 0.03599 0.06876 0.07286 15 C6 S 1.40438 0.35065 0.31315 -0.44548 0.17330 16 C6 PX -0.07851 -0.92498 -0.49632 -0.73368 0.61319 17 C6 PY -0.20334 0.54380 -0.49091 -0.31778 -0.36675 18 C6 PZ -0.67300 -0.64905 -0.89904 -0.73241 0.11952 19 H11 S -0.06060 -0.01862 0.16298 -0.07604 -0.48519 20 H11 S 0.02360 -0.06128 0.34382 0.07366 -0.32185 21 H2 S -0.05843 -0.29898 -0.37574 -0.42825 0.00284 22 H2 S 0.10001 -0.21478 -0.31906 -0.38843 0.10702 23 N3 S -0.00011 0.01524 -0.00078 0.00189 -0.01394 24 N3 S 0.03507 -0.05009 -0.00877 -0.10168 0.10369 25 N3 PX -0.11641 -0.23489 -0.25606 -0.24140 0.04075 26 N3 PY 0.12514 -0.03366 -0.23139 -0.31255 0.01854 27 N3 PZ 0.02142 -0.31984 -0.38414 -0.41664 -0.00426 28 N3 S -0.22584 -0.42379 0.10854 0.24808 0.16688 29 N3 PX 0.13449 0.34051 0.69870 0.73863 0.03036 30 N3 PY -0.08678 0.44308 0.63148 0.75896 -0.17391 31 N3 PZ 0.11125 0.88250 0.98789 1.06404 -0.09449 32 H12 S 0.01026 0.23874 0.32918 0.34375 -0.02950 33 H12 S 0.02689 0.04716 0.19956 0.20711 0.08512 34 N4 S 0.01601 0.01517 0.00769 0.00797 0.00273 35 N4 S -0.03008 0.04424 -0.01995 -0.06910 -0.03706 36 N4 PX 0.34985 -0.47394 0.19017 0.17334 0.10966 37 N4 PY 0.59780 0.42719 -0.11433 -0.35319 -0.21674 38 N4 PZ 0.25764 -0.51010 -0.00001 0.01400 -0.00768 39 N4 S -0.30134 -0.52363 -0.53307 -0.27182 -0.03020 40 N4 PX -0.56922 0.92732 -0.30308 -0.21312 -0.29812 41 N4 PY -1.15254 -1.01181 0.06258 0.52306 0.43603 42 N4 PZ -0.68323 0.84366 -0.34261 -0.28699 -0.11599 43 H13 S 0.18623 -0.12011 0.00108 0.04138 -0.06677 44 H13 S -1.01090 -0.23832 -0.03911 0.18895 0.32106 45 H14 S 0.00818 0.32923 -0.17230 -0.22297 -0.09383 46 H14 S -0.10370 0.56748 -0.06733 -0.12079 -0.16117 47 C1 S 0.00509 0.00551 -0.00423 0.00126 0.00061 48 C1 S -0.09575 -0.35651 0.62668 -0.43700 0.13785 49 C1 PX 0.06941 -0.20091 -0.03608 0.11931 0.09941 50 C1 PY -0.01137 -0.05649 -0.00481 0.01772 0.02616 51 C1 PZ 0.04948 -0.04268 -0.04264 0.06725 0.12923 52 C1 S -0.05943 0.60977 -0.92353 0.56406 -0.21342 53 C1 PX -0.17882 0.60898 0.24652 -0.45160 -0.69815 54 C1 PY 0.00108 -0.02301 -0.06605 0.10824 -0.27153 55 C1 PZ -0.31068 -0.04915 0.66964 -0.40012 -1.16056 56 H1 S 0.11031 -0.00912 -0.16973 0.14240 0.34869 57 H1 S 0.04151 -0.41662 0.13733 -0.01515 0.35814 58 H3 S -0.10790 0.18570 0.13638 -0.17900 -0.39550 59 H3 S -0.03805 -0.49591 0.49591 -0.10767 -0.14272 60 C2 S 0.00099 0.00524 -0.01079 0.00646 -0.00054 61 C2 S -0.09103 0.08990 0.60571 -0.66062 0.09355 62 C2 PX -0.07754 0.03745 0.09703 -0.07083 -0.06893 63 C2 PY 0.02352 -0.01103 -0.01144 -0.04825 0.05618 64 C2 PZ 0.00846 0.02971 0.05294 -0.06688 -0.12353 65 C2 S 0.09632 -0.21987 -0.75245 0.83962 -0.00737 66 C2 PX 0.32068 -0.25081 -0.29772 0.20476 0.55023 67 C2 PY -0.01063 0.15656 -0.03270 0.10659 -0.01429 68 C2 PZ 0.10287 -0.16926 -0.46628 0.48125 0.84734 69 H4 S -0.01995 0.08953 0.06111 -0.09366 -0.23422 70 H4 S -0.05184 0.04601 0.38688 -0.41605 -0.14205 71 H6 S -0.00791 0.02160 -0.09696 0.02056 0.35017 72 H6 S 0.25461 -0.08745 0.02340 -0.02948 0.00387 73 C3 S 0.00578 -0.00469 -0.00736 0.00473 0.00084 74 C3 S -0.14814 -0.08683 0.66681 -0.60239 0.07215 75 C3 PX -0.01457 0.01715 -0.02093 0.01936 0.04010 76 C3 PY 0.00038 0.02899 -0.00919 -0.00834 0.01316 77 C3 PZ 0.00285 -0.03621 -0.00107 0.00991 0.05615 78 C3 S 0.14435 0.28524 -0.99907 0.94135 -0.18851 79 C3 PX 0.03982 -0.10693 0.02339 -0.00779 -0.25863 80 C3 PY -0.10410 -0.01707 0.22780 -0.14453 -0.09932 81 C3 PZ -0.07541 0.21446 0.19579 -0.21609 -0.46618 82 H5 S 0.03442 -0.03208 -0.04512 0.02064 0.09417 83 H5 S -0.07345 -0.00734 0.21553 -0.18546 0.19773 84 H8 S 0.01608 -0.05147 0.00422 -0.00386 0.01055 85 H8 S -0.08283 -0.09469 0.33471 -0.25973 0.02571 86 C4 S 0.03046 -0.00192 0.00363 0.00038 0.00160 87 C4 S -0.35784 0.06307 -0.14663 -0.27831 0.02949 88 C4 PX 0.04393 0.00910 -0.01992 0.00355 -0.00793 89 C4 PY 0.09121 -0.00975 -0.00551 -0.01879 -0.00201 90 C4 PZ -0.04978 -0.03897 -0.02302 0.01210 0.01069 91 C4 S -0.13441 -0.04562 0.04319 0.35600 -0.12843 92 C4 PX -0.61993 0.01509 -0.02265 0.07444 -0.10240 93 C4 PY -0.45576 0.06701 -0.07679 0.00308 -0.03662 94 C4 PZ 0.37155 0.18110 0.10707 -0.05945 -0.12512 95 H7 S 0.12837 -0.03854 0.01283 -0.01973 0.08400 96 H7 S -0.40493 0.00055 -0.12701 -0.05684 -0.03361 97 H15 S 0.00832 -0.02051 0.04515 -0.03599 -0.07761 98 H15 S -0.10356 0.11218 0.31337 -0.32841 -0.15600 99 H16 S 0.21823 0.03062 -0.00058 -0.00241 -0.07431 100 H16 S -0.32741 0.08820 -0.01099 -0.12118 0.04626 101 C7 S 0.00948 -0.00120 0.00295 0.00455 0.00008 102 C7 S -0.18187 0.05070 -0.11912 -0.30694 0.06645 103 C7 PX 0.10084 -0.03747 0.01233 -0.02383 0.00202 104 C7 PY 0.03142 -0.01274 0.00739 0.01221 -0.00604 105 C7 PZ 0.00636 0.03588 0.00440 0.00362 -0.02705 106 C7 S 0.17296 -0.10942 0.16184 0.38899 -0.08784 107 C7 PX -0.27520 0.06045 -0.03965 0.04352 0.02492 108 C7 PY -0.03905 0.04942 -0.00307 0.03603 0.00122 109 C7 PZ -0.13721 -0.18447 -0.03064 -0.00305 0.19433 110 H9 S 0.13663 0.01881 0.00083 0.01962 -0.08246 111 H9 S -0.08057 0.05761 -0.01562 -0.14557 0.04267 112 H20 S 0.03982 -0.04855 0.03306 -0.00788 0.09952 113 H20 S -0.15586 -0.01816 -0.10118 -0.09819 -0.01700 114 C8 S 0.00866 -0.00264 0.00304 0.00542 -0.00084 115 C8 S -0.21714 0.05163 -0.12040 -0.28532 0.05483 116 C8 PX 0.07073 0.00402 0.01039 0.00859 0.01033 117 C8 PY -0.03730 -0.00089 -0.00910 -0.01313 -0.00045 118 C8 PZ -0.03753 -0.01577 0.00400 -0.00733 0.03494 119 C8 S 0.20762 0.00171 0.12666 0.34455 -0.06932 120 C8 PX -0.28684 0.04922 -0.04351 -0.00619 -0.05695 121 C8 PY 0.09284 0.03759 -0.01022 -0.04596 0.01584 122 C8 PZ 0.21920 0.10022 0.00078 0.01966 -0.18948 123 H19 S 0.01514 -0.03753 0.00983 0.01332 0.03246 124 H19 S -0.09801 0.01082 -0.04247 -0.13308 0.08500 125 H21 S 0.08950 0.01821 0.01244 0.01594 -0.03467 126 H21 S -0.04761 0.04812 -0.05921 -0.11723 -0.03145 127 C9 S 0.01103 -0.00118 0.00189 0.00203 -0.00009 128 C9 S -0.20917 0.04890 -0.12683 -0.31626 0.05708 129 C9 PX 0.01680 -0.01212 0.00215 -0.00038 -0.00297 130 C9 PY -0.00285 -0.00439 0.00394 0.01062 -0.00260 131 C9 PZ 0.00200 0.00749 -0.00205 0.00119 -0.00846 132 C9 S 0.15084 -0.08712 0.18101 0.49664 -0.09802 133 C9 PX -0.19807 0.02540 -0.04490 -0.07404 0.03082 134 C9 PY 0.08662 0.01189 0.01322 0.01918 0.00058 135 C9 PZ -0.02161 -0.05810 0.01680 0.00969 0.08151 136 H22 S 0.05793 0.00432 0.00473 -0.00781 -0.00594 137 H22 S -0.10531 0.03353 -0.05888 -0.11450 -0.01495 138 H23 S 0.03422 0.00214 0.00054 -0.00698 0.00209 139 H23 S -0.14706 0.04332 -0.06739 -0.14910 0.02681 140 H24 S 0.02795 -0.01841 -0.00049 -0.00598 0.00940 141 H24 S -0.13804 0.01025 -0.04484 -0.12629 0.05820 142 C5 S 0.00015 -0.00060 0.00143 0.00100 0.00192 143 C5 S -0.85560 0.05817 0.05834 0.06151 0.02197 144 C5 PX 0.21048 -0.05509 0.10406 0.01708 0.02763 145 C5 PY 0.16102 -0.00115 0.06913 0.03968 0.03404 146 C5 PZ -0.02069 0.04653 -0.00706 -0.01318 -0.03575 147 C5 S 1.75317 -0.06919 -0.03535 -0.43253 0.10293 148 C5 PX -0.63644 0.13792 -0.29306 -0.07152 -0.12289 149 C5 PY -0.60131 -0.04356 -0.18548 -0.11484 -0.06688 150 C5 PZ 0.05918 -0.14949 -0.00127 0.05584 0.15246 151 O1 S -0.00944 -0.00377 -0.00048 -0.00458 0.00471 152 O1 S 0.03076 0.01723 -0.01219 0.00223 -0.01075 153 O1 PX 0.07050 0.01675 -0.08671 0.14188 -0.11975 154 O1 PY 0.11624 -0.02949 -0.02618 -0.12569 -0.05434 155 O1 PZ -0.08506 -0.12140 -0.28048 0.16259 -0.38263 156 O1 S -0.05906 -0.02980 0.09345 0.08107 -0.02125 157 O1 PX 0.17744 0.02002 0.09694 -0.19732 0.08608 158 O1 PY 0.03815 0.02901 0.07706 0.16378 0.04370 159 O1 PZ 0.00252 0.11415 0.26092 -0.14331 0.35971 160 O2 S 0.00185 0.00265 0.00222 -0.00496 0.00521 161 O2 S 0.00128 -0.01488 -0.01488 -0.00162 -0.01929 162 O2 PX 0.07025 -0.01815 0.07446 -0.04542 0.14008 163 O2 PY -0.13571 -0.03312 -0.05895 0.04567 -0.09681 164 O2 PZ 0.00648 0.04504 0.18750 -0.11762 0.47853 165 O2 S -0.09555 0.03349 0.06328 0.13484 -0.00231 166 O2 PX 0.03559 -0.01540 -0.02747 0.05665 -0.11917 167 O2 PY 0.17356 0.01391 0.04556 -0.11764 0.11564 168 O2 PZ -0.01328 -0.00810 -0.17124 0.09987 -0.48631 MO: 151 152 153 154 155 Eigenvalues: 1.95075 1.97644 2.04682 2.09406 2.11623 (ev): 53.08276 53.78167 55.69670 56.98242 57.58550 A A A A A 1 N2 S 0.00136 -0.00112 0.00728 0.00627 -0.00227 2 N2 S 0.06465 -0.01755 0.09430 0.02793 -0.08744 3 N2 PX -0.40109 0.23727 -0.32769 -0.25029 0.14807 4 N2 PY 0.31563 -0.18088 0.41724 0.29775 -0.20424 5 N2 PZ -0.01297 0.25487 0.35344 0.09545 -0.17395 6 N2 S -0.23327 0.23297 -0.38659 -0.32653 0.24821 7 N2 PX 1.12919 -0.85665 0.93194 0.80459 -0.47163 8 N2 PY -0.79228 0.54006 -1.24447 -0.85367 0.68081 9 N2 PZ 0.16490 -0.76625 -1.01861 -0.22531 0.52589 10 C6 S -0.00047 -0.00303 -0.00191 0.00381 -0.00126 11 C6 S 0.02066 -0.15866 -0.02842 0.14819 -0.00339 12 C6 PX 0.09217 -0.02156 0.01629 -0.02933 -0.03794 13 C6 PY 0.01265 0.04289 -0.06758 -0.06263 0.06246 14 C6 PZ 0.04435 -0.01875 -0.07117 -0.04590 0.02457 15 C6 S 0.84881 -0.28857 0.15272 -0.22721 0.08970 16 C6 PX 0.06456 -0.70938 -0.13750 0.48301 0.03094 17 C6 PY 0.06825 0.05597 0.98275 0.25438 -0.66586 18 C6 PZ 0.53951 -0.63307 1.45707 1.06982 -0.90200 19 H11 S 0.03251 0.17334 0.50477 0.19588 -0.26145 20 H11 S 0.07887 0.11666 0.24492 0.07597 -0.13333 21 H2 S -0.10853 -0.12892 0.16935 0.12992 -0.13471 22 H2 S -0.07306 -0.15524 0.00085 -0.00692 -0.02330 23 N3 S 0.00820 0.00349 0.02561 0.00784 -0.01417 24 N3 S -0.01653 -0.07386 -0.12410 -0.08374 0.08372 25 N3 PX -0.12234 0.05815 -0.01731 -0.16126 -0.04099 26 N3 PY -0.05154 -0.11010 0.15362 0.09543 -0.12059 27 N3 PZ -0.11081 -0.11168 0.07991 0.03573 -0.06999 28 N3 S -0.18179 0.05688 -0.53439 -0.07405 0.27705 29 N3 PX 0.08770 -0.01421 -0.34805 0.16293 0.29990 30 N3 PY 0.26320 0.31634 -0.09341 -0.22892 0.14928 31 N3 PZ 0.20032 0.38811 -0.35458 -0.29861 0.27564 32 H12 S 0.15424 0.10375 -0.07070 -0.17506 0.06549 33 H12 S -0.12002 -0.13995 -0.08887 0.39269 0.09644 34 N4 S -0.01687 0.00837 -0.02370 -0.01926 0.02401 35 N4 S 0.15335 -0.05932 0.17289 0.10621 -0.15044 36 N4 PX 0.17447 0.04966 -0.08270 -0.05324 0.02530 37 N4 PY -0.08601 -0.01408 -0.03728 -0.13923 0.08969 38 N4 PZ -0.02754 0.03362 0.09154 0.08775 0.00381 39 N4 S -0.03045 -0.19421 0.59587 0.42954 -0.30696 40 N4 PX -0.27329 0.01531 0.29826 0.05315 -0.12934 41 N4 PY 0.20469 -0.06713 0.29691 0.49664 -0.27233 42 N4 PZ -0.01433 -0.13515 0.27510 0.10619 -0.29685 43 H13 S 0.05878 -0.03749 0.06385 -0.00871 0.20946 44 H13 S -0.06595 0.12103 0.23329 0.37564 -0.43001 45 H14 S -0.18858 0.02210 0.09234 -0.02954 0.03901 46 H14 S 0.13832 -0.12232 0.02852 -0.03033 -0.13543 47 C1 S 0.02129 -0.01301 0.02818 0.02045 -0.01688 48 C1 S 0.27309 -0.42516 -0.01803 0.10822 -0.11252 49 C1 PX 0.17693 -0.04808 0.19004 0.10949 -0.10491 50 C1 PY -0.11046 0.04887 -0.19706 -0.11437 0.12651 51 C1 PZ 0.06529 -0.06036 -0.02780 0.00728 0.01679 52 C1 S -1.21602 1.03557 -1.03171 -0.84929 0.76618 53 C1 PX -0.28946 0.14373 0.14433 0.05748 -0.03719 54 C1 PY -0.34363 0.31674 -0.11420 -0.20711 -0.01200 55 C1 PZ -0.56610 0.60462 0.12408 -0.13871 -0.04501 56 H1 S 0.28453 -0.21880 0.08489 0.11390 -0.06702 57 H1 S 0.29729 -0.27811 0.05672 0.10544 -0.07766 58 H3 S -0.13141 0.11688 0.19451 0.05876 -0.09720 59 H3 S 0.16468 -0.02371 0.10928 0.05704 -0.12123 60 C2 S -0.00826 0.01058 -0.00189 -0.00522 0.00225 61 C2 S 0.20188 -0.51435 -0.20740 0.06718 0.12858 62 C2 PX -0.05300 0.07084 0.02506 -0.02506 -0.00570 63 C2 PY 0.03980 -0.03628 0.04901 0.04988 -0.05125 64 C2 PZ -0.07577 0.06410 0.01891 -0.02505 0.00569 65 C2 S -0.10761 0.56625 0.41489 0.05358 -0.30659 66 C2 PX 0.42136 -0.49510 -0.13367 0.14017 0.06880 67 C2 PY 0.04032 -0.03129 0.07172 -0.01915 -0.06906 68 C2 PZ 0.39470 -0.29787 -0.13370 0.06155 0.02402 69 H4 S -0.13124 0.10025 0.01307 -0.03098 0.01390 70 H4 S -0.00214 -0.14407 -0.03597 0.01794 0.03672 71 H6 S 0.09870 -0.03618 0.01808 0.01674 -0.04321 72 H6 S 0.24458 -0.48625 -0.23729 0.04709 0.20378 73 C3 S 0.00273 -0.00275 -0.00215 0.00240 0.00417 74 C3 S 0.22711 -0.51819 -0.33996 0.04912 0.29985 75 C3 PX 0.00361 0.01518 0.01188 0.00149 -0.01385 76 C3 PY -0.00108 -0.01385 -0.03476 -0.00433 0.03573 77 C3 PZ 0.03287 -0.02527 0.00067 0.01126 -0.01098 78 C3 S -0.44478 0.91535 0.57164 -0.14079 -0.52120 79 C3 PX -0.10585 0.11355 0.04593 -0.00478 -0.01160 80 C3 PY -0.04596 0.02291 0.02013 -0.03548 -0.05020 81 C3 PZ -0.23879 0.16461 0.01711 -0.06978 0.04837 82 H5 S 0.06182 -0.07404 -0.03418 0.02262 0.03107 83 H5 S 0.14793 -0.23153 -0.13883 0.02218 0.09963 84 H8 S 0.01676 -0.02658 -0.02618 0.00722 0.02285 85 H8 S 0.10270 -0.20501 -0.09441 0.02174 0.06127 86 C4 S 0.00434 0.00972 -0.00386 -0.00153 -0.00470 87 C4 S 0.40895 0.23462 0.08636 -0.52321 -0.24090 88 C4 PX -0.01257 0.01636 0.01352 -0.01999 0.05534 89 C4 PY 0.03354 0.03731 -0.02608 -0.00148 -0.04660 90 C4 PZ 0.01321 0.01406 0.04669 -0.01740 0.03487 91 C4 S -0.76163 -0.72623 0.08298 0.59625 0.49066 92 C4 PX -0.32332 -0.78543 0.30770 -0.33528 -0.11612 93 C4 PY -0.12055 -0.27036 0.19196 -0.27812 0.01803 94 C4 PZ 0.08536 0.03512 -0.47226 0.23757 -0.28740 95 H7 S -0.00186 0.09728 0.09580 -0.07478 0.03418 96 H7 S 0.15442 0.01112 0.12876 -0.27966 -0.00095 97 H15 S -0.00968 -0.00618 -0.01606 0.00420 0.03256 98 H15 S -0.03963 -0.11323 -0.12437 -0.02288 0.13028 99 H16 S 0.06105 -0.01330 -0.10100 -0.02951 -0.07568 100 H16 S 0.06230 0.00459 0.03717 -0.20139 -0.14973 101 C7 S -0.00535 -0.00182 -0.00135 0.00271 0.00161 102 C7 S 0.53446 0.65753 -0.22760 0.07847 -0.03694 103 C7 PX 0.10177 0.06599 -0.06160 -0.04245 -0.10106 104 C7 PY -0.00787 -0.03961 0.00737 -0.05162 -0.05572 105 C7 PZ -0.01761 -0.03600 -0.02523 0.01890 -0.00296 106 C7 S -0.65823 -0.98433 0.36049 -0.27573 -0.10640 107 C7 PX -0.27070 -0.25371 0.32106 -0.13018 0.17852 108 C7 PY -0.12510 0.00209 0.01517 0.18408 0.20863 109 C7 PZ 0.01612 0.22666 0.24139 -0.05787 0.17445 110 H9 S 0.05735 -0.04635 -0.11936 -0.02240 -0.09158 111 H9 S 0.17204 0.23822 -0.08579 0.05039 -0.05848 112 H20 S -0.01855 0.08393 0.09041 -0.08046 -0.00220 113 H20 S 0.22748 0.21340 -0.07041 0.04988 0.03440 114 C8 S -0.00697 -0.00882 0.00231 -0.00133 0.00085 115 C8 S 0.51308 0.67297 -0.30307 0.30538 0.05497 116 C8 PX -0.01171 0.04736 -0.01996 0.04749 0.02320 117 C8 PY 0.01962 0.00410 0.00349 -0.01656 -0.00996 118 C8 PZ -0.01319 0.01399 0.04609 -0.02167 0.01213 119 C8 S -0.68954 -0.80484 0.38866 -0.31042 -0.01051 120 C8 PX -0.07969 -0.26406 0.14840 -0.18935 0.03710 121 C8 PY 0.08046 0.22143 -0.11695 0.18539 0.05919 122 C8 PZ 0.09368 -0.08695 -0.29079 0.11059 -0.14514 123 H19 S -0.01910 0.02792 0.03056 0.00476 0.02872 124 H19 S 0.19295 0.34796 -0.06851 0.14202 0.06984 125 H21 S 0.00213 -0.02359 -0.05436 0.02781 -0.01754 126 H21 S 0.24224 0.26710 -0.20997 0.17719 0.00039 127 C9 S -0.00038 0.00291 -0.00477 0.00578 -0.00213 128 C9 S 0.60665 0.77312 -0.40422 0.36780 -0.07329 129 C9 PX 0.01859 0.01760 -0.02578 0.03000 -0.00296 130 C9 PY -0.01685 -0.02468 0.00876 -0.00564 0.00121 131 C9 PZ -0.00083 -0.01076 -0.00376 -0.00471 -0.00352 132 C9 S -0.99871 -1.36888 0.76115 -0.72212 0.15302 133 C9 PX 0.06357 0.05601 0.06497 -0.08421 0.02035 134 C9 PY -0.03349 -0.00318 -0.00162 -0.00079 -0.01736 135 C9 PZ -0.04788 0.05196 0.09176 -0.00737 0.04917 136 H22 S 0.03212 0.04539 -0.05143 0.04894 -0.01551 137 H22 S 0.23642 0.24264 -0.17563 0.12740 -0.04099 138 H23 S 0.02286 0.04304 -0.03146 0.03146 -0.01197 139 H23 S 0.24859 0.30869 -0.12843 0.09873 -0.02314 140 H24 S 0.02871 0.05693 -0.03040 0.04439 -0.00058 141 H24 S 0.20631 0.29634 -0.09144 0.10369 -0.00639 142 C5 S -0.00200 -0.00992 0.00886 -0.00857 0.00393 143 C5 S -0.06032 -0.44517 0.36087 -0.46445 0.12592 144 C5 PX 0.14030 0.11317 -0.08411 0.06318 0.02940 145 C5 PY 0.01853 0.10635 -0.06345 -0.02827 -0.06024 146 C5 PZ -0.03296 -0.05791 -0.01944 0.00541 -0.03191 147 C5 S 0.86421 1.29876 -0.56835 0.08916 -0.18217 148 C5 PX -0.36712 -0.67987 0.58209 -0.65760 0.04154 149 C5 PY -0.06953 -0.44862 0.34505 -0.46260 0.23565 150 C5 PZ 0.10423 0.34188 0.23330 0.02262 0.30494 151 O1 S 0.01228 -0.00807 0.01560 -0.01390 0.00099 152 O1 S -0.03058 0.06431 -0.06228 0.03989 -0.03966 153 O1 PX -0.14877 0.01743 -0.08327 -0.05444 0.04341 154 O1 PY 0.28160 -0.02014 0.20148 -0.26069 0.56048 155 O1 PZ 0.37231 -0.11963 0.14026 -0.20207 0.34979 156 O1 S -0.04329 -0.07727 -0.05719 0.11903 0.17327 157 O1 PX 0.24487 0.03948 0.05268 -0.03068 -0.03892 158 O1 PY -0.30103 0.07274 -0.31358 0.41159 -0.59672 159 O1 PZ -0.39010 0.08238 -0.19041 0.26001 -0.44233 160 O2 S 0.00961 0.00275 0.00784 -0.03440 0.00348 161 O2 S -0.00387 0.00909 -0.03538 0.13738 -0.01361 162 O2 PX 0.06564 0.03593 0.14250 -0.57310 -0.52146 163 O2 PY -0.15524 -0.12841 -0.00767 0.44139 0.11079 164 O2 PZ -0.26920 0.38201 0.53802 0.02962 0.35939 165 O2 S -0.17615 -0.08739 -0.00944 0.14235 -0.06306 166 O2 PX -0.02527 0.06120 -0.23942 0.73725 0.55908 167 O2 PY 0.28497 0.22239 0.02399 -0.67357 -0.11763 168 O2 PZ 0.24563 -0.42754 -0.59575 -0.03350 -0.44710 MO: 156 157 158 159 160 Eigenvalues: 2.16881 2.22265 2.22933 2.29206 2.36202 (ev): 59.01634 60.48128 60.66318 62.37007 64.27387 A A A A A 1 N2 S -0.00383 -0.00949 0.01265 0.01074 0.00228 2 N2 S 0.04808 0.03293 -0.06582 -0.03497 -0.05732 3 N2 PX -0.05836 0.03333 -0.02843 -0.06111 0.12900 4 N2 PY 0.01995 -0.07085 0.08067 0.11871 -0.09768 5 N2 PZ -0.07373 -0.04576 0.06496 0.10387 -0.02078 6 N2 S -0.01273 0.09947 -0.12454 -0.21311 0.15696 7 N2 PX 0.20558 0.10739 -0.07853 0.25678 -0.56519 8 N2 PY -0.13000 -0.02986 -0.01013 -0.42553 0.55797 9 N2 PZ 0.21508 0.12412 -0.16202 -0.34086 0.09316 10 C6 S -0.00288 -0.00594 0.00199 -0.00386 -0.00608 11 C6 S -0.04369 -0.10704 0.05486 0.03381 -0.10497 12 C6 PX 0.03402 -0.04162 0.02849 -0.02711 0.02270 13 C6 PY -0.00766 0.05021 -0.03887 -0.04179 0.01024 14 C6 PZ 0.01666 0.01289 -0.02587 -0.04532 -0.00929 15 C6 S 0.39240 0.48497 -0.14136 0.33063 0.35929 16 C6 PX -0.00201 0.04635 -0.13551 -0.21555 -0.37585 17 C6 PY 0.05662 -0.05805 0.15350 0.79471 -0.31481 18 C6 PZ 0.01313 -0.05156 0.11431 0.88604 -1.01364 19 H11 S -0.06396 -0.05761 0.07520 0.17151 -0.09220 20 H11 S -0.00100 -0.01004 0.01401 0.05074 -0.03756 21 H2 S 0.01791 -0.01423 -0.00625 0.07233 -0.10222 22 H2 S 0.03303 0.05995 -0.06380 0.05334 -0.04334 23 N3 S 0.00064 -0.00783 0.00546 0.00174 -0.00009 24 N3 S 0.04160 0.16806 -0.13436 0.08920 -0.07009 25 N3 PX 0.02602 0.04085 0.00799 0.19637 -0.01722 26 N3 PY 0.03625 -0.04553 -0.01435 -0.08239 -0.00916 27 N3 PZ 0.00955 0.00701 -0.01227 0.07580 -0.04471 28 N3 S -0.14477 -0.15741 0.10467 -0.33630 0.12783 29 N3 PX -0.10844 -0.18535 -0.05529 -0.85995 0.16514 30 N3 PY -0.02452 0.10615 0.04791 0.25317 0.07792 31 N3 PZ -0.01981 -0.00936 0.02030 -0.27578 0.29768 32 H12 S -0.01128 0.02111 -0.01797 0.01608 0.03417 33 H12 S -0.05488 -0.25583 -0.06112 -0.92106 0.05014 34 N4 S -0.00382 -0.00355 -0.00491 -0.01239 -0.00358 35 N4 S 0.05028 0.09896 0.01639 0.18278 0.07028 36 N4 PX -0.05068 -0.03109 0.04147 -0.04980 0.01427 37 N4 PY 0.02417 0.03493 -0.04994 -0.08011 0.16218 38 N4 PZ -0.00752 -0.05738 0.06945 -0.00080 0.09306 39 N4 S -0.05229 -0.23525 0.10963 0.15591 -0.31476 40 N4 PX 0.05670 0.01085 -0.04604 0.22533 -0.14746 41 N4 PY -0.16592 -0.16043 0.11712 0.28999 -0.81424 42 N4 PZ 0.01054 0.05174 -0.08076 0.25982 -0.41237 43 H13 S -0.06077 -0.07759 0.00369 0.02696 -0.10158 44 H13 S -0.17264 -0.06891 0.07176 0.39171 -1.06086 45 H14 S 0.05593 0.03420 -0.04535 0.05837 0.00259 46 H14 S 0.03353 0.09555 -0.04911 0.09003 0.04085 47 C1 S 0.00690 0.02557 -0.02526 0.00027 -0.03152 48 C1 S 0.09063 0.96042 -0.97426 -0.34417 -0.47191 49 C1 PX -0.04979 -0.00639 0.02380 0.06916 0.00268 50 C1 PY 0.02329 -0.08784 0.08206 -0.02469 0.07844 51 C1 PZ 0.02037 -0.00539 0.00456 -0.00786 0.00838 52 C1 S -0.31450 -1.86486 1.85279 0.28136 1.46450 53 C1 PX 0.10322 -0.00316 -0.03089 0.00646 -0.23993 54 C1 PY -0.00854 0.22317 -0.23529 -0.07071 -0.07515 55 C1 PZ -0.22322 -0.00948 0.01286 -0.02469 0.14359 56 H1 S 0.05918 0.12387 -0.11663 -0.00033 -0.13009 57 H1 S -0.02450 0.32395 -0.31006 -0.07498 -0.09034 58 H3 S -0.00929 0.12861 -0.13925 -0.00748 -0.13027 59 H3 S -0.06884 0.34126 -0.31157 -0.07519 -0.11148 60 C2 S -0.01803 0.00522 -0.00544 -0.01057 0.02077 61 C2 S 0.07287 0.18225 -0.21841 -0.27292 0.15684 62 C2 PX -0.12074 -0.01321 0.01849 0.00704 0.06664 63 C2 PY -0.05147 0.07299 -0.06123 -0.00249 -0.02980 64 C2 PZ -0.04213 -0.01188 0.00913 -0.00173 0.04668 65 C2 S 0.13970 -0.40006 0.47944 0.69145 -0.69058 66 C2 PX 0.60740 -0.14643 0.12756 0.08187 -0.30608 67 C2 PY -0.01168 0.61317 -0.65026 -0.26501 -0.20897 68 C2 PZ 0.06469 -0.01314 0.03044 -0.00137 -0.02290 69 H4 S -0.04924 0.02578 -0.03487 -0.05454 0.07901 70 H4 S -0.00395 0.04812 -0.06181 -0.07632 0.06782 71 H6 S -0.29802 0.01695 0.01659 0.01010 0.15479 72 H6 S 0.83535 0.07281 -0.16413 -0.20161 -0.26853 73 C3 S 0.01990 -0.03113 0.03139 0.01685 -0.00730 74 C3 S 0.66128 -0.96830 0.94582 0.36086 -0.05446 75 C3 PX -0.04917 0.00269 0.00332 0.00873 0.01169 76 C3 PY 0.01792 -0.08578 0.08396 0.01337 0.03568 77 C3 PZ -0.00505 0.01697 -0.01329 0.00126 -0.01127 78 C3 S -1.41312 2.11259 -2.09264 -0.92270 0.25126 79 C3 PX 0.12481 -0.11618 0.11585 0.09336 -0.07448 80 C3 PY -0.17110 0.32329 -0.32814 -0.15911 0.05070 81 C3 PZ -0.03206 -0.00301 -0.02189 -0.06233 0.08779 82 H5 S 0.10561 -0.14544 0.14596 0.06905 -0.03352 83 H5 S 0.15673 -0.33375 0.33526 0.12488 0.01948 84 H8 S 0.08785 -0.13491 0.13634 0.06724 -0.02048 85 H8 S 0.19746 -0.18203 0.17530 0.08184 -0.06129 86 C4 S 0.00136 0.01133 0.01492 -0.00594 0.01312 87 C4 S -0.21668 0.17591 0.57057 -0.46176 -0.07304 88 C4 PX -0.03593 -0.13196 -0.10318 -0.00015 -0.13883 89 C4 PY -0.00404 -0.02888 0.01240 -0.09081 0.00755 90 C4 PZ 0.07662 0.03427 0.01448 -0.01735 0.03373 91 C4 S 0.12887 -0.74443 -1.27587 0.75507 -0.42468 92 C4 PX -0.22801 -0.19793 -0.18580 0.17738 0.09391 93 C4 PY -0.13116 -0.16762 -0.09655 0.05091 -0.28694 94 C4 PZ -0.38894 0.07914 0.13306 0.13535 -0.02452 95 H7 S 0.05164 0.02522 0.07009 -0.08382 -0.00314 96 H7 S 0.02418 0.03649 0.13804 -0.14885 -0.07031 97 H15 S 0.10086 -0.14557 0.14220 0.06474 -0.02418 98 H15 S 0.19919 -0.34751 0.32823 0.09704 0.04046 99 H16 S -0.09153 0.05426 0.09756 -0.01107 0.00797 100 H16 S -0.20683 0.01351 0.17882 -0.08592 -0.09436 101 C7 S 0.00277 0.01749 0.01817 -0.00596 -0.00376 102 C7 S 0.02941 0.76179 0.94167 -0.42374 -0.26192 103 C7 PX -0.00820 -0.10668 -0.07300 -0.05034 -0.00073 104 C7 PY -0.00572 -0.02309 0.00382 -0.04355 -0.00603 105 C7 PZ -0.03309 0.03264 0.02413 0.03247 0.00425 106 C7 S -0.08005 -1.47799 -1.72949 0.69042 0.43459 107 C7 PX 0.01214 0.43233 0.46569 -0.07251 0.36070 108 C7 PY 0.03182 0.03575 -0.07880 0.16955 0.11485 109 C7 PZ 0.29074 -0.14426 -0.16870 -0.12203 -0.10574 110 H9 S -0.05495 0.09560 0.12081 -0.02261 -0.04961 111 H9 S -0.05530 0.27763 0.37841 -0.18340 -0.08322 112 H20 S 0.07587 0.06184 0.09402 -0.09287 -0.05254 113 H20 S 0.04554 0.29343 0.36513 -0.21521 -0.09284 114 C8 S -0.00048 0.00200 0.00189 0.00115 -0.02080 115 C8 S 0.05825 -0.00543 -0.05344 0.02630 -0.46615 116 C8 PX 0.02109 0.05058 0.04650 -0.01944 -0.01645 117 C8 PY -0.00811 -0.00276 0.00972 -0.01492 -0.02055 118 C8 PZ 0.01975 -0.01905 -0.01611 -0.00947 0.00271 119 C8 S -0.06041 0.01406 0.05004 -0.02774 1.19152 120 C8 PX -0.11614 0.55040 0.65178 -0.10930 -0.16966 121 C8 PY 0.05318 0.03501 -0.02144 0.03166 0.18699 122 C8 PZ -0.15672 -0.10103 -0.12775 0.12321 0.04899 123 H19 S 0.03457 -0.00034 -0.00286 -0.01400 -0.08963 124 H19 S 0.08701 -0.01189 -0.04998 0.00382 -0.10659 125 H21 S -0.02859 0.00909 0.00811 0.01532 -0.08815 126 H21 S -0.00804 0.01224 -0.03195 0.05955 -0.09851 127 C9 S 0.00224 -0.02433 -0.02909 0.00721 0.02064 128 C9 S 0.08911 -0.87606 -1.04210 0.25173 0.36258 129 C9 PX 0.00312 -0.09139 -0.10907 0.03092 -0.01625 130 C9 PY -0.00265 -0.01812 -0.02059 0.00815 0.00103 131 C9 PZ -0.00699 0.02449 0.02865 -0.00452 0.00416 132 C9 S -0.19602 1.81037 2.16412 -0.52232 -1.03444 133 C9 PX -0.00850 0.27683 0.33931 -0.09876 -0.18142 134 C9 PY 0.01119 0.01551 0.02215 -0.02816 0.14412 135 C9 PZ 0.07704 -0.08444 -0.09879 -0.01377 0.03964 136 H22 S 0.00337 -0.12470 -0.14867 0.03856 0.07307 137 H22 S 0.00076 -0.30940 -0.37190 0.11837 0.10344 138 H23 S 0.01061 -0.10583 -0.12521 0.02883 0.08095 139 H23 S 0.02403 -0.14847 -0.17425 0.03126 0.11568 140 H24 S 0.02124 -0.12618 -0.15133 0.03083 0.07195 141 H24 S 0.05361 -0.32400 -0.38320 0.08905 0.10222 142 C5 S -0.00234 -0.00201 -0.01140 0.02079 0.00200 143 C5 S -0.24475 -0.10717 -0.20774 0.36031 0.06223 144 C5 PX -0.05853 0.06770 0.04093 -0.05176 0.12159 145 C5 PY 0.12715 0.10830 0.01062 0.19448 -0.04580 146 C5 PZ -0.02419 -0.01607 -0.00734 0.00437 -0.01496 147 C5 S 0.12661 0.65947 0.70106 -0.16061 0.68697 148 C5 PX -0.22723 -0.62241 -0.41996 -0.13620 0.07787 149 C5 PY -0.29476 -0.37605 -0.32690 0.35120 -0.68175 150 C5 PZ 0.53991 0.13266 0.02338 -0.21120 0.03117 151 O1 S -0.02695 -0.00912 -0.00215 -0.00515 0.02346 152 O1 S 0.12205 0.06069 0.03680 0.02992 -0.08831 153 O1 PX 0.32717 -0.13559 -0.09690 -0.00846 -0.86130 154 O1 PY -0.56994 -0.16675 -0.04941 0.02270 -0.26936 155 O1 PZ 0.55209 0.09568 -0.10717 -0.21137 0.27382 156 O1 S 0.04676 0.02312 -0.06948 0.07342 -0.18444 157 O1 PX -0.43281 0.20457 0.16655 -0.08740 1.41567 158 O1 PY 0.75965 0.27814 0.09285 -0.05982 0.36408 159 O1 PZ -0.68581 -0.11929 0.12335 0.31878 -0.44054 160 O2 S -0.00444 0.00381 -0.00507 0.03616 -0.01802 161 O2 S 0.01063 -0.00351 0.03963 -0.17481 0.11004 162 O2 PX 0.07531 -0.33753 -0.10636 -0.37767 -0.03156 163 O2 PY -0.18326 -0.28994 0.01969 -0.76108 -0.02648 164 O2 PZ 0.30431 0.00745 -0.02983 -0.11115 0.05139 165 O2 S 0.10321 0.00120 -0.02744 -0.06988 0.11903 166 O2 PX -0.03228 0.49978 0.19647 0.47791 0.04055 167 O2 PY 0.18394 0.42339 0.00263 1.17920 -0.02123 168 O2 PZ -0.42719 -0.02996 0.03284 0.16852 -0.06438 MO: 161 162 163 164 165 Eigenvalues: 2.41828 2.53467 2.75145 2.91907 3.06279 (ev): 65.80479 68.97194 74.87085 79.43208 83.34271 A A A A A 1 N2 S -0.00018 -0.01959 0.00004 -0.01796 0.02585 2 N2 S -0.01577 0.34726 -0.05175 -0.77236 1.67873 3 N2 PX -0.02629 0.00507 0.01717 -0.03126 0.02498 4 N2 PY 0.01347 -0.07451 -0.02292 0.03656 -0.14392 5 N2 PZ 0.00208 -0.06832 0.00289 -0.03120 -0.20648 6 N2 S 0.00530 -0.21864 0.11656 1.58909 -3.68300 7 N2 PX 0.13710 0.27154 -0.07466 0.08106 0.19311 8 N2 PY -0.10405 -0.19598 0.11345 -0.24544 0.57424 9 N2 PZ 0.00713 0.27183 0.01733 0.05618 1.15528 10 C6 S -0.00099 -0.01543 -0.00534 0.03891 -0.00711 11 C6 S -0.01840 -0.17674 -0.06329 0.11215 -0.00475 12 C6 PX -0.00804 -0.01633 0.00769 -0.02725 0.09035 13 C6 PY 0.01630 0.06508 0.01971 0.04211 -0.07824 14 C6 PZ 0.00203 0.03289 -0.00269 0.02955 0.01831 15 C6 S 0.09164 0.92576 0.30282 -2.17343 0.49800 16 C6 PX 0.06494 0.16626 -0.16389 0.95614 1.97851 17 C6 PY -0.01243 -0.30736 -0.12663 -0.66831 -1.49943 18 C6 PZ 0.14522 -0.19913 -0.29702 -0.05299 0.34343 19 H11 S 0.00529 -0.07860 -0.02907 -0.17112 -0.01488 20 H11 S 0.00361 0.11586 -0.00170 -0.09741 -0.02009 21 H2 S -0.00536 0.02642 -0.04744 -0.14257 0.04715 22 H2 S -0.00173 0.07454 -0.00964 -0.11609 0.02820 23 N3 S -0.00207 -0.00239 -0.00105 -0.01765 -0.01748 24 N3 S 0.03973 0.32534 0.06318 -1.48801 -1.01371 25 N3 PX -0.00541 -0.05867 -0.00998 -0.02377 -0.00922 26 N3 PY -0.02355 0.02073 -0.02376 0.08594 0.10458 27 N3 PZ -0.01103 0.00674 -0.02728 0.03113 0.10932 28 N3 S -0.03165 -0.50999 -0.09461 3.09480 2.42159 29 N3 PX -0.03148 0.14077 0.03600 0.34495 0.18424 30 N3 PY 0.04796 0.02365 0.10525 -0.72870 -0.74456 31 N3 PZ -0.00645 0.02542 0.13300 -0.23866 -0.59155 32 H12 S -0.00665 0.03306 0.03228 -0.19874 -0.23114 33 H12 S -0.04384 0.24393 -0.02047 -0.35003 -0.19408 34 N4 S -0.00060 0.00280 0.00025 -0.01068 0.00265 35 N4 S 0.04240 0.25725 0.18392 -0.79740 0.18990 36 N4 PX 0.02113 -0.07307 0.03422 0.01292 0.06144 37 N4 PY -0.04425 0.09617 0.00167 0.03077 -0.04958 38 N4 PZ -0.01859 -0.06583 0.01166 -0.03672 0.03672 39 N4 S -0.09193 -0.66730 -0.45878 1.44300 -0.44440 40 N4 PX -0.02813 0.10458 -0.06285 -0.26691 -0.52104 41 N4 PY 0.17646 -0.33681 -0.09221 0.17998 0.33733 42 N4 PZ 0.03478 -0.03573 -0.14545 0.30863 -0.36759 43 H13 S 0.00007 -0.01685 -0.02195 -0.17768 0.08530 44 H13 S 0.29470 -0.15148 0.03785 -0.11436 0.04268 45 H14 S -0.01481 0.09942 -0.00194 -0.14746 -0.13235 46 H14 S -0.01011 0.14872 0.01594 -0.11326 -0.03420 47 C1 S 0.00941 0.06662 -0.00226 0.05919 -0.05209 48 C1 S 0.15125 0.93008 -0.00911 0.66093 -0.22215 49 C1 PX -0.00603 -0.10309 -0.00273 -0.07284 -0.12455 50 C1 PY -0.01449 0.14282 0.00503 0.00830 0.15799 51 C1 PZ -0.00150 -0.00616 0.00394 -0.03471 0.02536 52 C1 S -0.42834 -2.84502 0.09830 -2.01100 1.52634 53 C1 PX 0.06348 0.52622 -0.04133 0.66961 -0.41109 54 C1 PY 0.01834 0.66308 -0.01037 0.00548 0.17291 55 C1 PZ -0.03887 -0.37518 0.01280 -0.02141 -0.03680 56 H1 S 0.03990 0.20826 -0.00218 0.11113 -0.10647 57 H1 S 0.02737 0.12400 -0.00089 0.02201 -0.07036 58 H3 S 0.02890 0.22410 -0.02164 0.24558 -0.21717 59 H3 S 0.05063 0.11965 0.02298 0.11459 -0.16262 60 C2 S -0.00649 -0.10530 0.00269 -0.04136 0.02160 61 C2 S -0.05523 -1.81783 0.04081 -0.43291 0.15437 62 C2 PX -0.01852 -0.01210 -0.00168 -0.01272 0.01753 63 C2 PY 0.01286 0.02328 0.00255 0.06520 -0.06631 64 C2 PZ -0.01532 0.04535 -0.00819 0.03474 -0.02522 65 C2 S 0.23046 5.03371 -0.11605 1.55164 -0.71157 66 C2 PX 0.08764 0.45810 -0.00556 0.13438 -0.13706 67 C2 PY 0.04792 0.20752 -0.01991 0.19163 -0.04181 68 C2 PZ 0.01430 -0.48275 0.04187 -0.38832 0.27095 69 H4 S -0.02749 -0.38681 0.00337 -0.08993 0.03267 70 H4 S -0.02384 -0.38982 -0.00224 0.01223 -0.07303 71 H6 S -0.03438 -0.29288 0.01675 -0.14563 0.07676 72 H6 S 0.05189 -0.71116 0.00482 -0.14191 -0.00708 73 C3 S 0.00243 0.06019 -0.00157 0.01927 -0.01218 74 C3 S 0.01944 0.67424 -0.01756 0.19252 -0.13419 75 C3 PX -0.00144 0.04034 0.00019 0.00674 0.00390 76 C3 PY -0.00949 -0.12455 0.00273 -0.02224 -0.00254 77 C3 PZ 0.00461 0.00772 0.00252 -0.00872 0.00609 78 C3 S -0.08763 -2.42123 0.05859 -0.69295 0.44270 79 C3 PX 0.02055 0.48081 -0.01460 0.15554 -0.11285 80 C3 PY -0.02071 -0.46238 0.01312 -0.21691 0.17623 81 C3 PZ -0.03497 -0.20336 -0.01446 0.05143 -0.04291 82 H5 S 0.01160 0.18573 -0.00353 0.06065 -0.04199 83 H5 S -0.00055 0.14921 0.00150 -0.00298 0.01450 84 H8 S 0.00721 0.17644 -0.00261 0.03193 -0.01920 85 H8 S 0.01772 0.29518 -0.00511 0.04685 -0.00799 86 C4 S 0.05734 0.00038 0.11519 0.00875 0.00447 87 C4 S 1.25492 -0.01142 1.41260 0.06796 0.04307 88 C4 PX -0.04294 -0.00811 0.05046 -0.00747 -0.00299 89 C4 PY -0.01265 0.00795 0.06480 -0.00280 -0.00657 90 C4 PZ 0.01164 -0.00922 -0.01609 0.01547 0.00473 91 C4 S -3.30495 -0.00431 -4.98500 -0.31119 -0.16376 92 C4 PX -0.41100 0.00394 0.26516 0.04090 0.04979 93 C4 PY -0.41752 -0.00436 -1.15889 -0.10914 -0.06754 94 C4 PZ 0.12310 0.06207 -0.02252 -0.06962 -0.02380 95 H7 S 0.22145 -0.01090 0.35334 0.02996 0.01023 96 H7 S 0.37800 -0.02492 0.19722 0.01555 0.00922 97 H15 S 0.00746 0.19008 -0.00631 0.07564 -0.05790 98 H15 S -0.01589 0.14139 -0.01400 0.07132 -0.03249 99 H16 S 0.22797 0.00994 0.36630 0.01313 0.00907 100 H16 S 0.37698 0.00587 0.19890 -0.01985 -0.00264 101 C7 S 0.00696 -0.00107 -0.11827 -0.00837 -0.00382 102 C7 S 0.00916 -0.01851 -1.48040 -0.11236 -0.04650 103 C7 PX 0.12793 -0.00815 -0.02023 -0.01072 -0.00100 104 C7 PY -0.03856 0.00186 0.06879 -0.00112 -0.00378 105 C7 PZ -0.03174 0.00715 0.00659 -0.00226 -0.00034 106 C7 S -0.23290 0.03266 4.99132 0.36207 0.17344 107 C7 PX 0.87711 0.02109 0.34293 0.08165 0.03266 108 C7 PY 0.25852 0.00625 -1.05707 -0.05165 -0.03052 109 C7 PZ -0.22749 -0.04587 -0.09333 0.01844 -0.00140 110 H9 S -0.00872 -0.00247 -0.37076 -0.03132 -0.01196 111 H9 S -0.03896 0.01357 -0.25470 -0.04313 -0.01727 112 H20 S -0.02109 -0.01259 -0.38163 -0.02579 -0.01477 113 H20 S -0.02328 -0.01218 -0.25942 -0.01250 -0.00573 114 C8 S -0.07004 0.00035 0.09088 0.00469 0.00209 115 C8 S -1.52031 0.00900 1.10874 0.04654 0.01617 116 C8 PX -0.04096 0.00247 -0.10322 -0.00762 -0.00673 117 C8 PY -0.03948 0.00009 0.04244 0.00021 0.00006 118 C8 PZ 0.00918 -0.00279 0.02233 0.00332 0.00129 119 C8 S 3.85883 -0.01102 -3.63721 -0.16713 -0.07244 120 C8 PX -0.25009 0.00107 -0.33728 -0.02088 -0.00153 121 C8 PY 0.48919 0.00597 -0.73899 -0.03205 -0.01939 122 C8 PZ 0.06162 0.01977 0.11357 -0.01042 0.00065 123 H19 S -0.27581 -0.00088 0.29203 0.01538 0.00508 124 H19 S -0.42733 -0.00201 0.17575 0.01447 0.00178 125 H21 S -0.27379 0.00458 0.29627 0.01101 0.00485 126 H21 S -0.42275 0.01000 0.18862 0.00544 0.00255 127 C9 S 0.05439 -0.00026 -0.04459 -0.00220 -0.00106 128 C9 S 0.76728 -0.00479 -0.45216 -0.02134 -0.00997 129 C9 PX -0.08737 -0.00085 0.06927 0.00115 0.00092 130 C9 PY 0.00427 -0.00050 -0.00837 -0.00109 -0.00027 131 C9 PZ 0.02206 0.00061 -0.01674 -0.00058 -0.00017 132 C9 S -2.44869 0.00852 1.62771 0.07327 0.03729 133 C9 PX -0.45797 0.00224 0.51221 0.03253 0.01499 134 C9 PY 0.42367 0.00282 -0.20315 -0.00510 -0.00455 135 C9 PZ 0.10331 -0.00759 -0.13017 -0.00259 -0.00392 136 H22 S 0.17729 -0.00020 -0.15789 -0.00989 -0.00427 137 H22 S 0.19229 -0.00002 -0.06519 -0.00262 0.00017 138 H23 S 0.19423 0.00010 -0.08317 -0.00245 -0.00158 139 H23 S 0.29462 0.00078 -0.14175 -0.00231 -0.00151 140 H24 S 0.17821 -0.00231 -0.15871 -0.00789 -0.00376 141 H24 S 0.18682 -0.00387 -0.07060 -0.00050 -0.00116 142 C5 S -0.03025 -0.00006 -0.04437 -0.00307 -0.00171 143 C5 S -0.33591 0.02638 -0.41149 -0.00026 0.00418 144 C5 PX -0.03653 0.04845 0.00441 -0.00775 -0.00292 145 C5 PY 0.06063 -0.04810 0.02925 0.02646 0.02120 146 C5 PZ 0.00530 0.00124 0.00129 -0.02848 -0.00781 147 C5 S 1.29589 0.07412 1.92064 0.36691 0.15276 148 C5 PX -0.91670 0.11004 -1.25503 -0.02641 -0.11281 149 C5 PY -0.62611 -0.15411 -0.69240 0.05811 0.16082 150 C5 PZ 0.22976 -0.08325 0.32347 0.04950 0.02640 151 O1 S -0.01001 0.00896 -0.00644 -0.00143 -0.00349 152 O1 S 0.07342 -0.03618 0.07787 0.04227 0.03170 153 O1 PX 0.18977 -0.20622 -0.05107 -0.06750 0.03305 154 O1 PY -0.02042 0.04608 -0.10180 0.00561 0.03542 155 O1 PZ -0.06147 -0.03203 0.01826 0.00188 -0.00486 156 O1 S -0.04821 -0.07100 -0.05659 -0.07612 0.01821 157 O1 PX -0.22475 0.36705 0.18124 0.14348 -0.07112 158 O1 PY 0.13043 -0.07894 0.27334 -0.02542 -0.06035 159 O1 PZ 0.07615 0.03285 -0.05608 -0.02189 0.01316 160 O2 S -0.00089 -0.00610 0.00457 -0.00006 -0.00021 161 O2 S 0.00987 0.03792 -0.03205 0.04528 0.05465 162 O2 PX -0.25885 0.02521 -0.14407 -0.04377 -0.06641 163 O2 PY -0.01084 0.10122 0.01277 -0.12273 -0.07908 164 O2 PZ 0.04302 -0.00739 0.03515 -0.01067 -0.00067 165 O2 S -0.00250 0.02814 -0.05239 -0.12939 -0.15777 166 O2 PX 0.46298 -0.05762 0.34863 0.08360 0.12365 167 O2 PY 0.06686 -0.18887 0.07676 0.28472 0.20435 168 O2 PZ -0.08549 0.02394 -0.08717 0.00983 -0.00199 MO: 166 167 168 Eigenvalues: 3.14831 3.64111 3.71152 (ev): 85.66991 99.07973 100.99573 A A A 1 N2 S 0.01913 -0.00808 -0.00200 2 N2 S 0.61888 -0.19010 -0.04846 3 N2 PX -0.16921 0.04047 0.00888 4 N2 PY 0.17073 -0.03034 -0.00498 5 N2 PZ 0.02674 0.00974 0.00569 6 N2 S -1.62319 0.54863 0.15036 7 N2 PX 0.89260 -0.26928 -0.05950 8 N2 PY -0.95441 0.19947 0.03266 9 N2 PZ -0.23881 -0.04885 -0.03793 10 C6 S 0.00729 0.00412 -0.00073 11 C6 S 0.00947 0.08563 -0.00235 12 C6 PX 0.03303 -0.02136 0.00047 13 C6 PY 0.02630 -0.03045 0.00125 14 C6 PZ 0.08490 -0.01691 -0.00162 15 C6 S -0.08011 -0.30325 0.04235 16 C6 PX 0.43920 -0.19182 -0.14207 17 C6 PY 1.48447 -0.19753 0.02888 18 C6 PZ 2.67385 -0.60426 -0.13595 19 H11 S 0.35919 -0.07179 -0.00935 20 H11 S 0.03126 0.01203 0.00791 21 H2 S 0.34107 -0.05842 -0.01293 22 H2 S 0.05025 -0.00886 -0.00933 23 N3 S 0.01559 -0.00266 0.00071 24 N3 S 0.66478 -0.04253 0.04279 25 N3 PX 0.12113 -0.04228 -0.00889 26 N3 PY -0.03128 0.01123 -0.00857 27 N3 PZ 0.06076 -0.01631 -0.00906 28 N3 S -1.58423 0.14454 -0.10024 29 N3 PX -0.82698 0.25924 0.01111 30 N3 PY 0.15195 -0.04028 0.05440 31 N3 PZ -0.60869 0.15516 0.05952 32 H12 S -0.07258 0.00318 -0.00998 33 H12 S -0.07873 0.19281 0.00545 34 N4 S -0.03427 0.01829 0.00187 35 N4 S -1.68845 0.46309 0.04332 36 N4 PX 0.02415 -0.01990 -0.01259 37 N4 PY -0.06116 -0.02707 0.01435 38 N4 PZ -0.15450 0.02156 0.00727 39 N4 S 3.87627 -1.06441 -0.11327 40 N4 PX -0.11262 0.16654 0.04474 41 N4 PY 0.55529 0.09185 -0.08309 42 N4 PZ 1.08513 -0.18413 -0.03771 43 H13 S -0.25167 0.10928 0.02113 44 H13 S -0.19724 0.44402 -0.05720 45 H14 S -0.29215 0.12046 0.02221 46 H14 S -0.05572 -0.05103 0.00231 47 C1 S -0.00090 -0.00041 -0.00013 48 C1 S -0.13227 0.00474 -0.00440 49 C1 PX 0.06830 -0.01228 0.00227 50 C1 PY -0.08758 0.00386 -0.00098 51 C1 PZ -0.02453 0.00436 0.00168 52 C1 S -0.24670 0.11374 0.01659 53 C1 PX 0.03331 0.00542 -0.00442 54 C1 PY -0.02474 0.01113 0.00609 55 C1 PZ -0.09923 0.03548 0.00436 56 H1 S 0.02391 -0.01114 -0.00251 57 H1 S 0.02334 -0.02138 0.00012 58 H3 S 0.03846 0.00117 0.00169 59 H3 S -0.05525 -0.00696 -0.00320 60 C2 S -0.00207 0.00141 0.00129 61 C2 S -0.05028 0.03044 0.01381 62 C2 PX 0.00534 -0.00595 0.00131 63 C2 PY -0.02416 0.00954 -0.00422 64 C2 PZ 0.00961 -0.01397 0.00365 65 C2 S 0.11130 -0.05505 -0.05839 66 C2 PX 0.02827 -0.01632 0.01033 67 C2 PY 0.08483 -0.03477 0.01379 68 C2 PZ -0.03101 0.03918 -0.00737 69 H4 S -0.00409 0.00094 0.00589 70 H4 S -0.00591 -0.00962 0.00740 71 H6 S -0.02741 0.01224 -0.01114 72 H6 S 0.05446 -0.03756 0.05957 73 C3 S 0.00147 -0.00121 -0.00035 74 C3 S 0.01254 -0.01284 -0.00086 75 C3 PX -0.00014 0.00095 -0.00341 76 C3 PY -0.00371 0.00022 0.00077 77 C3 PZ -0.00583 0.00391 -0.00159 78 C3 S -0.03629 0.03641 0.01415 79 C3 PX -0.00077 -0.00731 0.00306 80 C3 PY -0.01367 0.01517 0.00426 81 C3 PZ 0.02820 -0.02253 0.01178 82 H5 S 0.00237 -0.00141 -0.00188 83 H5 S 0.00025 0.00084 -0.00658 84 H8 S -0.00165 -0.00020 -0.00072 85 H8 S 0.00167 0.00130 -0.00128 86 C4 S 0.01566 -0.00467 0.00706 87 C4 S 0.11897 -0.11004 0.10780 88 C4 PX -0.02178 -0.02032 -0.04435 89 C4 PY 0.00473 -0.00052 -0.01168 90 C4 PZ 0.01063 0.00630 0.00677 91 C4 S -0.58275 0.51445 -0.21100 92 C4 PX 0.00350 0.25427 0.69186 93 C4 PY -0.20431 0.06473 -0.39119 94 C4 PZ -0.01838 -0.06924 -0.11565 95 H7 S 0.03969 -0.01807 -0.03476 96 H7 S -0.00113 -0.05380 -0.02960 97 H15 S 0.00589 -0.00601 0.00066 98 H15 S 0.01954 -0.01332 0.00397 99 H16 S 0.03715 -0.01641 -0.01662 100 H16 S -0.02014 -0.06083 -0.00731 101 C7 S -0.01154 -0.00222 -0.01304 102 C7 S -0.13858 -0.07105 -0.08986 103 C7 PX -0.01933 -0.05309 0.08445 104 C7 PY -0.00303 -0.01540 0.00997 105 C7 PZ 0.00362 0.01417 -0.01765 106 C7 S 0.46194 0.08857 0.75525 107 C7 PX 0.16226 0.19047 -0.14711 108 C7 PY -0.05633 0.09159 -0.37819 109 C7 PZ -0.02916 -0.05109 0.01243 110 H9 S -0.04117 -0.01879 -0.00548 111 H9 S -0.03531 -0.03785 0.00393 112 H20 S -0.04413 -0.02086 -0.01907 113 H20 S -0.01899 -0.03727 -0.00394 114 C8 S 0.00483 -0.00365 0.01367 115 C8 S 0.04166 -0.04654 0.10542 116 C8 PX -0.00479 -0.00797 -0.05302 117 C8 PY -0.00195 -0.00329 0.00753 118 C8 PZ 0.00086 0.00151 0.01088 119 C8 S -0.14347 0.16194 -0.58598 120 C8 PX -0.03416 0.08515 -0.00872 121 C8 PY -0.01201 0.04198 -0.20966 122 C8 PZ 0.00760 -0.01902 0.02290 123 H19 S 0.01428 -0.01688 0.02470 124 H19 S 0.01164 0.00536 -0.00174 125 H21 S 0.01358 -0.01639 0.02829 126 H21 S 0.01228 0.00764 0.01092 127 C9 S -0.00207 -0.00010 -0.00699 128 C9 S -0.02192 -0.00715 -0.05183 129 C9 PX -0.00339 -0.00936 0.01816 130 C9 PY -0.00267 -0.00117 -0.00165 131 C9 PZ 0.00091 0.00243 -0.00415 132 C9 S 0.05663 0.00187 0.26774 133 C9 PX 0.03710 0.01779 0.08255 134 C9 PY 0.01059 0.00196 -0.05147 135 C9 PZ -0.00929 -0.00552 -0.02562 136 H22 S -0.01022 -0.00327 -0.01910 137 H22 S -0.00261 0.00417 -0.00440 138 H23 S 0.00070 0.00011 -0.01423 139 H23 S 0.00662 0.01486 -0.02697 140 H24 S -0.00945 -0.00342 -0.01969 141 H24 S -0.00404 0.00328 -0.00983 142 C5 S -0.01142 -0.01815 0.00220 143 C5 S -0.02363 0.19484 0.03518 144 C5 PX 0.04999 0.07640 -0.11255 145 C5 PY 0.03299 0.03992 0.20896 146 C5 PZ -0.02044 -0.02202 0.01710 147 C5 S 0.68146 1.05035 0.07956 148 C5 PX -0.04803 0.98549 -0.95854 149 C5 PY -0.12027 0.57509 1.77519 150 C5 PZ 0.02922 -0.26707 0.12102 151 O1 S -0.01258 -0.04058 0.02880 152 O1 S 0.26826 1.34554 -1.11977 153 O1 PX -0.11792 -0.05779 0.18454 154 O1 PY -0.00462 0.19152 -0.01733 155 O1 PZ 0.03107 -0.01612 -0.03765 156 O1 S -0.38983 -2.07243 1.99944 157 O1 PX 0.31717 0.33053 -0.71105 158 O1 PY -0.01231 -0.68378 0.07687 159 O1 PZ -0.08256 -0.00322 0.15677 160 O2 S -0.01346 -0.03017 -0.03476 161 O2 S 0.26163 1.06070 1.39498 162 O2 PX -0.02418 0.10869 -0.02394 163 O2 PY -0.06127 -0.10652 -0.22064 164 O2 PZ -0.01017 -0.00918 0.01652 165 O2 S -0.33968 -1.66059 -2.47097 166 O2 PX 0.04271 -0.41902 0.09496 167 O2 PY 0.19217 0.50467 0.87837 168 O2 PZ 0.00636 0.04881 -0.07072 Dipole moment: X = 4.638350 Y = 3.385728 Z = 3.206268 Total Dipole: 6.577051 Debye Mulliken Population Analysis AO atom type Occupancy -- ---- ---- --------- 1 N2 S 1.988254 2 N2 S 0.355144 3 N2 PX 0.637257 4 N2 PY 0.647324 5 N2 PZ 0.597794 6 N2 S 1.337199 7 N2 PX 0.767375 8 N2 PY 0.865762 9 N2 PZ 0.702219 10 C6 S 1.986170 11 C6 S 0.448442 12 C6 PX 0.504043 13 C6 PY 0.486213 14 C6 PZ 0.563091 15 C6 S 0.394690 16 C6 PX 0.149571 17 C6 PY 0.166793 18 C6 PZ 0.109907 19 H11 S 0.442880 20 H11 S 0.193559 21 H2 S 0.445577 22 H2 S 0.208605 23 N3 S 1.987978 24 N3 S 0.359128 25 N3 PX 0.602429 26 N3 PY 0.639766 27 N3 PZ 0.656732 28 N3 S 1.350564 29 N3 PX 0.722026 30 N3 PY 0.788105 31 N3 PZ 0.841478 32 H12 S 0.386898 33 H12 S 0.170997 34 N4 S 1.988673 35 N4 S 0.359593 36 N4 PX 0.694088 37 N4 PY 0.610555 38 N4 PZ 0.563880 39 N4 S 1.406227 40 N4 PX 0.929065 41 N4 PY 0.749382 42 N4 PZ 0.625276 43 H13 S 0.344420 44 H13 S 0.201279 45 H14 S 0.444848 46 H14 S 0.210059 47 C1 S 1.988851 48 C1 S 0.355638 49 C1 PX 0.501401 50 C1 PY 0.487697 51 C1 PZ 0.586949 52 C1 S 1.045002 53 C1 PX 0.382770 54 C1 PY 0.267680 55 C1 PZ 0.555197 56 H1 S 0.479698 57 H1 S 0.295520 58 H3 S 0.471821 59 H3 S 0.254076 60 C2 S 1.989436 61 C2 S 0.343887 62 C2 PX 0.558230 63 C2 PY 0.514784 64 C2 PZ 0.544350 65 C2 S 1.131896 66 C2 PX 0.541260 67 C2 PY 0.317062 68 C2 PZ 0.528924 69 H4 S 0.474134 70 H4 S 0.328793 71 H6 S 0.462567 72 H6 S 0.250400 73 C3 S 1.988249 74 C3 S 0.352510 75 C3 PX 0.537488 76 C3 PY 0.538417 77 C3 PZ 0.548369 78 C3 S 1.120319 79 C3 PX 0.485164 80 C3 PY 0.472667 81 C3 PZ 0.551831 82 H5 S 0.473075 83 H5 S 0.335738 84 H8 S 0.471256 85 H8 S 0.311323 86 C4 S 1.989806 87 C4 S 0.346136 88 C4 PX 0.542082 89 C4 PY 0.547147 90 C4 PZ 0.547520 91 C4 S 1.149989 92 C4 PX 0.343944 93 C4 PY 0.489840 94 C4 PZ 0.576667 95 H7 S 0.467755 96 H7 S 0.308012 97 H15 S 0.471310 98 H15 S 0.318628 99 H16 S 0.466653 100 H16 S 0.302829 101 C7 S 1.989365 102 C7 S 0.345944 103 C7 PX 0.525999 104 C7 PY 0.537438 105 C7 PZ 0.551338 106 C7 S 1.100653 107 C7 PX 0.329028 108 C7 PY 0.445860 109 C7 PZ 0.554983 110 H9 S 0.474206 111 H9 S 0.320887 112 H20 S 0.473158 113 H20 S 0.309993 114 C8 S 1.989317 115 C8 S 0.344395 116 C8 PX 0.527051 117 C8 PY 0.534441 118 C8 PZ 0.545254 119 C8 S 1.113771 120 C8 PX 0.363009 121 C8 PY 0.465265 122 C8 PZ 0.544216 123 H19 S 0.474558 124 H19 S 0.329280 125 H21 S 0.474356 126 H21 S 0.326847 127 C9 S 1.988319 128 C9 S 0.353253 129 C9 PX 0.536102 130 C9 PY 0.539528 131  C9 PZ 0.544942 132 C9 S 1.116319 133 C9 PX 0.443819 134 C9 PY 0.510385 135 C9 PZ 0.547198 136 H22 S 0.472960 137 H22 S 0.333600 138 H23 S 0.473806 139 H23 S 0.333758 140 H24 S 0.472670 141 H24 S 0.330982 142 C5 S 1.987026 143 C5 S 0.436207 144 C5 PX 0.568304 145 C5 PY 0.598901 146 C5 PZ 0.321496 147 C5 S 0.505212 148 C5 PX 0.202154 149 C5 PY 0.069363 150 C5 PZ 0.421699 151 O1 S 1.986653 152 O1 S 0.410116 153 O1 PX 0.639692 154 O1 PY 0.767102 155 O1 PZ 0.683222 156 O1 S 1.549261 157 O1 PX 0.809788 158 O1 PY 0.983373 159 O1 PZ 0.954624 160 O2 S 1.986668 161 O2 S 0.411807 162 O2 PX 0.803450 163 O2 PY 0.622857 164 O2 PZ 0.667195 165 O2 S 1.544636 166 O2 PX 1.007460 167 O2 PY 0.785855 168 O2 PZ 0.943556 Atom Occupancy Charge ------ ----------- ----------- N2 7.898328 -0.898328 C6 4.808920 1.191080 H11 0.636439 0.363561 H2 0.654183 0.345817 N3 7.948207 -0.948207 H12 0.557894 0.442106 N4 7.926739 -0.926739 H13 0.545699 0.454301 H14 0.654907 0.345093 C1 6.171185 -0.171185 H1 0.775219 0.224781 H3 0.725897 0.274103 C2 6.469829 -0.469829 H4 0.802927 0.197073 H6 0.712967 0.287033 C3 6.595014 -0.595014 H5 0.808813 0.191187 H8 0.782580 0.217420 C4 6.533132 -0.533132 H7 0.775767 0.224233 H15 0.789938 0.210062 H16 0.769483 0.230517 C7 6.380609 -0.380609 H9 0.795093 0.204907 H20 0.783150 0.216850 C8 6.426719 -0.426719 H19 0.803839 0.196161 H21 0.801204 0.198796 C9 6.579865 -0.579865 H22 0.806560 0.193440 H23 0.807564 0.192436 H24 0.803651 0.196349 C5 5.110363 0.889637 O1 8.783830 -0.783830 O2 8.773485 -0.773485 Total Charge = 0.00 Dipole : x = 4.1066, y = 1.0320, z = 2.0439 = 4.7017 debye Natural Atomic Orbital Populations Nao Atom Type Basis Occupancy --- ------ ------- ----- --------- 1 N2 S MIN 1.998952 2 N2 S MIN 1.252978 3 N2 S RYD 0.000362 4 N2 PX MIN 1.480177 5 N2 PX RYD 0.001195 6 N2 PY MIN 1.538652 7 N2 PY RYD 0.001765 8 N2 PZ MIN 1.435558 9 N2 PZ RYD 0.001134 10 C6 S MIN 1.999298 11 C6 S MIN 0.730040 12 C6 S RYD 0.001232 13 C6 PX MIN 0.767212 14 C6 PX RYD 0.007975 15 C6 PY MIN 0.760688 16 C6 PY RYD 0.007104 17 C6 PZ MIN 0.808780 18 C6 PZ RYD 0.007945 19 H11 S MIN 0.572810 20 H11 S RYD 0.001332 21 H2 S MIN 0.586630 22 H2 S RYD 0.000666 23 N3 S MIN 1.999009 24 N3 S MIN 1.336068 25 N3 S RYD 0.000283 26 N3 PX MIN 1.456557 27 N3 PX RYD 0.000940 28 N3 PY MIN 1.532861 29 N3 PY RYD 0.001487 30 N3 PZ MIN 1.601319 31 N3 PZ RYD 0.001061 32 H12 S MIN 0.507939 33 H12 S RYD 0.004515 34 N4 S MIN 1.999183 35 N4 S MIN 1.395491 36 N4 S RYD 0.000365 37 N4 PX MIN 1.697561 38 N4 PX RYD 0.001326 39 N4 PY MIN 1.506031 40 N4 PY RYD 0.000610 41 N4 PZ MIN 1.372266 42 N4 PZ RYD 0.001821 43 H13 S MIN 0.515199 44 H13 S RYD 0.007369 45 H14 S MIN 0.580689 46 H14 S RYD 0.001610 47 C1 S MIN 1.998837 48 C1 S MIN 1.026058 49 C1 S RYD 0.000906 50 C1 PX MIN 1.034686 51 C1 PX RYD 0.002527 52 C1 PY MIN 0.905589 53 C1 PY RYD 0.002041 54 C1 PZ MIN 1.245975 55 C1 PZ RYD 0.004027 56 H1 S MIN 0.770438 57 H1 S RYD 0.001423 58 H3 S MIN 0.737015 59 H3 S RYD 0.002119 60 C2 S MIN 1.998823 61 C2 S MIN 1.041049 62 C2 S RYD 0.000535 63 C2 PX MIN 1.209810 64 C2 PX RYD 0.001634 65 C2 PY MIN 1.017043 66 C2 PY RYD 0.001603 67 C2 PZ MIN 1.215264 68 C2 PZ RYD 0.002607 69 H4 S MIN 0.776815 70 H4 S RYD 0.001693 71 H6 S MIN 0.719989 72 H6 S RYD 0.003926 73 C3 S MIN 1.998942 74 C3 S MIN 1.087413 75 C3 S RYD 0.000358 76 C3 PX MIN 1.176977 77 C3 PX RYD 0.001048 78 C3 PY MIN 1.163166 79 C3 PY RYD 0.001771 80 C3 PZ MIN 1.240131 81 C3 PZ RYD 0.001246 82 H5 S MIN 0.781879 83 H5 S RYD 0.001200 84 H8 S MIN 0.761428 85 H8 S RYD 0.000845 86 C4 S MIN 1.998725 87 C4 S MIN 1.049609 88 C4 S RYD 0.000495 89 C4 PX MIN 1.079200 90 C4 PX RYD 0.002792 91 C4 PY MIN 1.182362 92 C4 PY RYD 0.001690 93 C4 PZ MIN 1.246830 94 C4 PZ RYD 0.001898 95 H7 S MIN 0.755837 96 H7 S RYD 0.001825 97 H15 S MIN 0.770367 98 H15 S RYD 0.001141 99 H16 S MIN 0.752358 100 H16 S RYD 0.001714 101 C7 S MIN 1.998880 102 C7 S MIN 1.020135 103 C7 S RYD 0.000669 104 C7 PX MIN 1.036467 105 C7 PX RYD 0.004543 106 C7 PY MIN 1.146313 107 C7 PY RYD 0.002083 108 C7 PZ MIN 1.241030 109 C7 PZ RYD 0.003154 110 H9 S MIN 0.769027 111 H9 S RYD 0.002187 112 H20 S MIN 0.761594 113 H20 S RYD 0.002262 114 C8 S MIN 1.998880 115 C8 S MIN 1.027669 116 C8 S RYD 0.000492 117 C8 PX MIN 1.046993 118 C8 PX RYD 0.001668 119 C8 PY MIN 1.147307 120 C8 PY RYD 0.001024 121 C8 PZ MIN 1.229032 122 C8 PZ RYD 0.002285 123 H19 S MIN 0.776908 124 H19 S RYD 0.001703 125 H21 S MIN 0.775377 126 H21 S RYD 0.001696 127 C9 S MIN 1.998946 128 C9 S MIN 1.085684 129 C9 S RYD 0.000325 130 C9 PX MIN 1.138114 131 C9 PX RYD 0.001381 132 C9 PY MIN 1.197513 133 C9 PY RYD 0.001145 134 C9 PZ MIN 1.235900 135 C9 PZ RYD 0.001086 136 H22 S MIN 0.780019 137 H22 S RYD 0.001223 138 H23 S MIN 0.777589 139 H23 S RYD 0.000936 140 H24 S MIN 0.778282 141 H24 S RYD 0.001215 142 C5 S MIN 1.999295 143 C5 S MIN 0.783374 144 C5 S RYD 0.003287 145 C5 PX MIN 0.808888 146 C5 PX RYD 0.015639 147 C5 PY MIN 0.738441 148 C5 PY RYD 0.025054 149 C5 PZ MIN 0.706779 150 C5 PZ RYD 0.005461 151 O1 S MIN 1.999629 152 O1 S MIN 1.707668 153 O1 S RYD 0.000426 154 O1 PX MIN 1.613408 155 O1 PX RYD 0.000495 156 O1 PY MIN 1.824310 157 O1 PY RYD 0.000712 158 O1 PZ MIN 1.678377 159 O1 PZ RYD 0.000492 160 O2 S MIN 1.999593 161 O2 S MIN 1.707962 162 O2 S RYD 0.000342 163 O2 PX MIN 1.878994 164 O2 PX RYD 0.000952 165 O2 PY MIN 1.596538 166 O2 PY RYD 0.000410 167 O2 PZ MIN 1.634463 168 O2 PZ RYD 0.000546 Total MIN occupancy: 111.819943 Total RYD occupancy: 0.180057 Total occupancy: 112.000000 Natural Atomic Populations and Charges Atom Occupancy Charge ------ ----------- ----------- N2 7.710772 -0.710772 C6 5.090274 0.909726 H11 0.574143 0.425857 H2 0.587296 0.412704 N3 7.929586 -0.929586 H12 0.512453 0.487547 N4 7.974655 -0.974655 H13 0.522567 0.477433 H14 0.582300 0.417700 C1 6.220645 -0.220645 H1 0.771861 0.228139 H3 0.739134 0.260866 C2 6.488368 -0.488368 H4 0.778508 0.221492 H6 0.723915 0.276085 C3 6.671052 -0.671052 H5 0.783079 0.216921 H8 0.762273 0.237727 C4 6.563602 -0.563602 H7 0.757662 0.242338 H15 0.771507 0.228493 H16 0.754072 0.245928 C7 6.453276 -0.453276 H9 0.771215 0.228785 H20 0.763856 0.236144 C8 6.455352 -0.455352 H19 0.778611 0.221389 H21 0.777074 0.222926 C9 6.660095 -0.660095 H22 0.781242 0.218758 H23 0.778525 0.221475 H24 0.779497 0.220503 C5 5.086218 0.913782 O1 8.825517 -0.825517 O2 8.819799 -0.819799 Total Charge = 0.00 Dipole : x = 4.3535, y = 2.3965, z = 3.4312 = 6.0390 debye Q-minus(NAO) = -0.9747 Q-plus(NAO) = 0.4875 Electrostatic Charges and Quadrapoles Atom Charge ------ ------------- 1 N2 ... Q0 : -0.863208 ... Qx : 0.278240 ... Qy : -0.273256 ... Qz : 0.238858 ... Qxx: -0.259277 ... Qyy: 0.293293 ... Qzz: -0.034017 ... Qxy: 0.000572 ... Qxz: 0.052498 ... Qyz: -0.024644 11 C6 ... Q0 : 1.149528 ... Qx : 0.294081 ... Qy : 0.001366 ... Qz : 0.358985 ... Qxx: -0.056323 ... Qyy: 0.176724 ... Qzz: -0.120401 ... Qxy: -0.005630 ... Qxz: 0.029044 ... Qyz: 0.000515 21 H11 0.388297 22 H2 0.405339 23 N3 ... Q0 : -1.104160 ... Qx : 0.063664 ... Qy : 0.145410 ... Qz : 0.376238 ... Qxx: 0.229268 ... Qyy: -0.113737 ... Qzz: -0.115531 ... Qxy: -0.000334 ... Qxz: -0.010509 ... Qyz: 0.029946 33 H12 0.538864 34 N4 ... Q0 : -0.704470 ... Qx : -1.132072 ... Qy : 0.316904 ... Qz : 0.391343 ... Qxx: -0.378715 ... Qyy: 0.214044 ... Qzz: 0.164671 ... Qxy: -0.033926 ... Qxz: -0.005979 ... Qyz: 0.001033 44 H13 0.404799 45 H14 0.317605 46 C1 ... Q0 : 0.207774 ... Qx : -1.436276 ... Qy : -0.394669 ... Qz : 0.267085 ... Qxx: 0.156340 ... Qyy: -0.156540 ... Qzz: 0.000200 ... Qxy: -0.001460 ... Qxz: -0.020899 ... Qyz: 0.032745 56 H1 0.166168 57 H3 0.163060 58 C2 ... Q0 : -0.568333 ... Qx : 0.804351 ... Qy : -0.832989 ... Qz : -0.054326 ... Qxx: -0.140795 ... Qyy: 0.175038 ... Qzz: -0.034242 ... Qxy: -0.000559 ... Qxz: 0.069368 ... Qyz: -0.018464 68 H4 0.165769 69 H6 0.254401 70 C3 ... Q0 : -0.617892 ... Qx : -0.242728 ... Qy : 0.409622 ... Qz : 0.013647 ... Qxx: 0.277487 ... Qyy: -0.233266 ... Qzz: -0.044221 ... Qxy: 0.003309 ... Qxz: -0.073346 ... Qyz: -0.002070 80 H5 0.174889 81 H8 0.213150 82 C4 ... Q0 : -0.663410 ... Qx : -0.615822 ... Qy : 0.103308 ... Qz : 0.018549 ... Qxx: 0.013674 ... Qyy: -0.039364 ... Qzz: 0.025690 ... Qxy: 0.000176 ... Qxz: -0.006751 ... Qyz: 0.029071 92 H7 0.197838 93 H15 0.185536 94 H16 0.183995 95 C7 ... Q0 : -0.415282 ... Qx : 0.026134 ... Qy : -0.655644 ... Qz : 0.038846 ... Qxx: -0.022642 ... Qyy: 0.072192 ... Qzz: -0.049550 ... Qxy: -0.004059 ... Qxz: 0.034799 ... Qyz: 0.004094 105 H9 0.178205 106 H20 0.189446 107 C8 ... Q0 : -0.214527 ... Qx : 0.014175 ... Qy : 0.851881 ... Qz : -0.009125 ... Qxx: 0.057216 ... Qyy: -0.119794 ... Qzz: 0.062578 ... Qxy: 0.002483 ... Qxz: -0.034490 ... Qyz: -0.001845 117 H19 0.150280 118 H21 0.154296 119 C9 ... Q0 : -0.593637 ... Qx : 0.408393 ... Qy : -0.219835 ... Qz : -0.104282 ... Qxx: -0.117444 ... Qyy: 0.232012 ... Qzz: -0.114567 ... Qxy: -0.002684 ... Qxz: 0.011872 ... Qyz: -0.014800 129 H22 0.174516 130 H23 0.186959 131 H24 0.175647 132 C5 ... Q0 : 1.060720 ... Qx : -0.853781 ... Qy : -0.086437 ... Qz : 0.295339 ... Qxx: -0.041329 ... Qyy: 0.004970 ... Qzz: 0.036359 ... Qxy: -0.009123 ... Qxz: -0.004617 ... Qyz: 0.051201 142 O1 ... Q0 : -0.748289 ... Qx : -0.215272 ... Qy : 0.224330 ... Qz : -0.022737 ... Qxx: 0.081861 ... Qyy: 0.098773 ... Qzz: -0.180635 ... Qxy: 0.014594 ... Qxz: 0.040312 ... Qyz: 0.034843 152 O2 ... Q0 : -0.893873 ... Qx : -0.270897 ... Qy : -0.119980 ... Qz : -0.034697 ... Qxx: -0.355198 ... Qyy: 0.001473 ... Qzz: 0.353724 ... Qxy: -0.004688 ... Qxz: 0.063657 ... Qyz: -0.011413 RMS fit: 1.561230 %RMS fit: 195.688190 Total Charge = 0.00 Dipole : x = 4.6291, y = 3.3657, z = 3.2387 = 6.5762 debye Electrostatic Charges Atom Charge ------ ------------- 1 N2 -0.821817 2 C6 1.220060 3 H11 0.418290 4 H2 0.444565 5 N3 -1.120992 6 H12 0.520009 7 N4 -1.131100 8 H13 0.556330 9 H14 0.444267 10 C1 0.010878 11 H1 0.106938 12 H3 0.129435 13 C2 0.032365 14 H4 0.051379 15 H6 0.107315 16 C3 -0.654690 17 H5 0.162022 18 H8 0.186340 19 C4 -0.656917 20 H7 0.163330 21 H15 0.179559 22 H16 0.178883 23 C7 -0.033895 24 H9 0.078944 25 H20 0.092461 26 C8 0.001938 27 H19 0.066003 28 H21 0.065619 29 C9 -0.667954 30 H22 0.171083 31 H23 0.175089 32 H24 0.172656 33 C5 1.143946 34 O1 -0.904887 35 O2 -0.887452 RMS fit: 2.161946 %RMS fit: 307.422572 Total Charge = 0.00 Dipole : x = 4.6471, y = 3.3427, z = 3.2000 = 6.5581 debye Frequencies unavailable Frequencies must be set in the Setup/Method dialog box Reason for exit: Successful completion Properties Program CPU Time : 000:00:08.2 Properties Program Wall Time: 000:00:08.6 Spartan '04 Graphics Program: (PC/x86) Release 121 Graphics requests: surface=density value=0.002 property=elpot resolution=high pending Surface Type Property S.mo P.mo Resolution Value Size Time 1 Density Elpot 0.250 0.002 2.000 42.13 Reason for exit: Successful completion Graphics Program CPU Time : 000:00:42.4 Graphics Program Wall Time: 000:00:43.4 ʗ>?͇ʗ??_B>?\?&?qʗ??ʗ?&?v??_B?H?vʗ?&?qʗ?H?tf?&?v?ja?όο Spartan '04 build 121 (Nov 14 2003) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright 1995 - 2003 ---------------------------------------------------- Spartan 'O4 Quantum Mechanics Module 121 Windows PC (Intel x86) -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment M001 $end $molecule 0 1 7 -0.52697755634 3.0508675125 -1.3923489654 6 0.35262434566 2.0373954035 -1.2779960074 1 -1.0344119363 3.1185268025 -2.2601842944 1 -0.11348487134 1.1297732125 -3.0814294144 7 0.46413210066 1.1482077025 -2.2624466364 1 0.88995467766 0.24400941951 -1.9611796274 7 1.1242054967 1.9051386595 -0.21087678943 1 0.59408593166 1.5906068075 0.62309890457 1 1.8610201807 1.2066304205 -0.30042621743 6 -0.68733226234 4.0866111315 -0.36847118743 1 -1.0843361733 4.9739570785 -0.87460888343 1 0.29726238266 4.3663722055 0.022921483571 6 -1.6376822343 3.6454189185 0.73640230657 1 -2.6066454293 3.3755041615 0.30037115257 1 -1.2554077843 2.7450564465 1.2284325416 6 -1.8347739643 4.7384626705 1.7728978666 1 -2.2550728323 5.6406329875 1.3170822836 1 -2.5229012543 4.4007062755 2.5541125676 6 0.29729381466 -2.3363397755 0.81406469757 1 -0.78172333734 -2.4633529605 0.96459639257 1 -0.88493336934 5.0036392675 2.2481232626 1 0.77438010266 -2.4005678565 1.7996044026 6 0.82317536366 -3.4522618005 -0.082442749429 1 0.35112249566 -3.3862539975 -1.0706320094 1 1.9020121657 -3.3255937765 -0.23655140643 6 0.55134619166 -4.8290554315 0.52329653157 1 -0.52623019834 -4.9643220045 0.67244368557 1 1.0273020427 -4.9034195125 1.5080036196 6 1.0748087497 -5.9434130255 -0.36878383743 1 0.59449497166 -5.9171188475 -1.3521168044 1 0.86981753966 -6.9188182315 0.083403414571 1 2.1565565987 -5.8559201285 -0.51196989643 6 0.52722724666 -0.93830899649 0.2809417257 8 0.094504436657 0.019909996514 0.99179717857 8 1.1245863687 -0.79268073549 -0.82912933743 $end $rem JOBTYPE OPT TIDY_SYM TRUE EXCHANGE HF BASIS 3-21G* USE_SP_DERIV 2 GEOM_OPT_HESSIAN READ EXTERNAL_HESSIAN TRUE GUI GUI_SPARTAN TERSE_OUTPUT TRUE $end $opt $end -------------------------------------------------------------- Processing $rem in C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\auxdir\preferences. (Site specific preferences.) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Querying system for available memory ... MEM_TOTAL 202 MB Processing $rem in the input. ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 3-21G* ... USE_SP_DERIV 2 ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Total Memory Limit in MB = 202 Mega-Array Size in MB = 31 ##################################################### # Entering fldman.exe on Sun Feb 06 17:31:19 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions ##################################################### # Entering gesman.exe on Sun Feb 06 17:31:22 2005 # ##################################################### Smallest overlap matrix eigenvalue = 8.75E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:31:23 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -667.3880080533 7.83E-002 2 -662.2255680290 7.67E-003 3 -662.3868002102 4.20E-003 4 -662.4314523458 6.89E-004 5 -662.4335172108 1.61E-004 6 -662.4336226653 4.73E-005 7 -662.4336377694 2.20E-005 8 -662.4336399141 6.31E-006 9 -662.4336402211 2.08E-006 10 -662.4336402677 7.53E-007 11 -662.4336403238 2.94E-007 12 -662.4336402038 9.90E-008 Convergence criterion met --------------------------------------- SCF time: CPU 27.66 s wall 30173.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:31:54 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.908275 2 C 1.221294 3 H 0.364676 4 H 0.341162 5 N -0.968188 6 H 0.471469 7 N -0.940170 8 H 0.431151 9 H 0.371500 10 C -0.153836 11 H 0.222888 12 H 0.256460 13 C -0.445267 14 H 0.212762 15 H 0.249988 16 C -0.589956 17 H 0.194221 18 H 0.216563 19 C -0.523724 20 H 0.225372 21 H 0.205576 22 H 0.228032 23 C -0.375808 24 H 0.203163 25 H 0.211161 26 C -0.422889 27 H 0.194943 28 H 0.196939 29 C -0.571554 30 H 0.191782 31 H 0.189891 32 H 0.194046 33 C 0.891595 34 O -0.784097 35 O -0.802871 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.5285 Y 2.8850 Z 2.6961 Tot 6.7938 Quadrupole Moments (Debye-Ang) XX -75.4592 XY 8.8036 YY -84.8696 XZ 5.0442 YZ 6.4099 ZZ -85.5348 Traceless Quadrupole Moments (Debye-Ang) QXX 19.4860 QYY -8.7453 QZZ -10.7407 QXY 26.4107 QXZ 15.1327 QYZ 19.2298 Octapole Moments (Debye-Ang^2) XXX 72.0937 XXY -0.9021 XYY 13.0705 YYY -10.0206 XXZ 20.8753 XYZ 10.8215 YYZ 26.4706 XZZ -4.3584 YZZ -3.0547 ZZZ 22.0412 Traceless Octapole Moments (Debye-Ang^2) XXX 354.1534 YYY -24.5120 ZZZ -293.8663 XXY 28.4009 XXZ 104.9687 XYY -46.3603 XYZ 162.3220 XZZ -307.7931 YYZ 188.8975 YZZ -3.8889 Hexadecapole Moments (Debye-Ang^3) XXXX -6525.0822 XXXY 4.6089 XXYY -1215.0762 XYYY -53.9239 YYYY -813.6151 XXXZ 65.1467 XXYZ 45.4973 XYYZ 34.4133 YYYZ 68.0091 XXZZ -1131.7020 XYZZ -14.9911 YYZZ -160.8338 XZZZ 16.1559 YZZZ 29.2926 ZZZZ -245.2908 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -59.1055 XXXY 3377.7094 XXXZ 1633.1855 XXYY 540.1482 XXYZ 2639.6187 XXZZ -481.0427 XYYY -2768.2319 XYYZ 1877.6592 XYZZ -609.4775 XZZZ -3510.8447 YYYY -1765.2344 YYYZ 728.1706 YYZZ 1225.0862 YZZZ -3367.7893 ZZZZ -744.0435 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:31:55 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:31:55 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0154752 -0.0068402 0.0080353 C 2 0.0019080 -0.0348276 -0.0329270 H 3 -0.0006000 0.0105630 0.0046376 H 4 -0.0094653 0.0012675 0.0055589 N 5 -0.0024010 -0.0040843 0.0000101 H 6 -0.0055640 0.0065943 -0.0017355 N 7 -0.0064886 0.0140613 0.0279377 H 8 0.0022994 -0.0046364 0.0039141 H 9 -0.0109661 -0.0038387 -0.0110885 C 10 -0.0148292 -0.0108897 0.0047406 H 11 0.0070996 0.0046333 0.0014504 H 12 0.0056796 0.0025671 -0.0097927 C 13 0.0134614 0.0071553 -0.0085078 H 14 -0.0002814 -0.0020254 0.0078109 H 15 -0.0055496 -0.0050323 -0.0025229 C 16 -0.0119555 0.0106128 0.0039485 H 17 0.0049374 0.0028690 0.0026064 H 18 -0.0022170 -0.0066344 0.0035591 C 19 0.0054333 0.0081860 -0.0012162 H 20 -0.0012753 -0.0017354 0.0080721 H 21 -0.0001300 0.0000674 -0.0067511 H 22 -0.0032388 -0.0036286 -0.0067544 C 23 -0.0035324 -0.0111400 0.0023439 H 24 0.0002677 0.0056631 0.0068565 H 25 -0.0021124 0.0038517 -0.0080392 C 26 -0.0013879 0.0102072 -0.0011961 H 27 -0.0004455 -0.0024725 0.0061334 H 28 -0.0020979 -0.0039964 -0.0049995 C 29 0.0158615 -0.0058449 -0.0014602 H 30 0.0005402 0.0041454 0.0051844 H 31 -0.0034327 -0.0054156 0.0011727 H 32 -0.0010941 0.0027664 -0.0060401 C 33 -0.0207999 0.0057974 -0.0012827 O 34 0.0190877 0.0074610 -0.0060115 O 35 0.0178134 0.0045733 0.0063527 E(HF) = -662.4336402 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0154752 0.0019080 -0.0006000 -0.0094653 -0.0024010 -0.0055640 2 -0.0068402 -0.0348276 0.0105630 0.0012675 -0.0040843 0.0065943 3 0.0080353 -0.0329270 0.0046376 0.0055589 0.0000101 -0.0017355 7 8 9 10 11 12 1 -0.0064886 0.0022994 -0.0109661 -0.0148292 0.0070996 0.0056796 2 0.0140613 -0.0046364 -0.0038387 -0.0108897 0.0046333 0.0025671 3 0.0279377 0.0039141 -0.0110885 0.0047406 0.0014504 -0.0097927 13 14 15 16 17 18 1 0.0134614 -0.0002814 -0.0055496 -0.0119555 0.0049374 -0.0022170 2 0.0071553 -0.0020254 -0.0050323 0.0106128 0.0028690 -0.0066344 3 -0.0085078 0.0078109 -0.0025229 0.0039485 0.0026064 0.0035591 19 20 21 22 23 24 1 0.0054333 -0.0012753 -0.0001300 -0.0032388 -0.0035324 0.0002677 2 0.0081860 -0.0017354 0.0000674 -0.0036286 -0.0111400 0.0056631 3 -0.0012162 0.0080721 -0.0067511 -0.0067544 0.0023439 0.0068565 25 26 27 28 29 30 1 -0.0021124 -0.0013879 -0.0004455 -0.0020979 0.0158615 0.0005402 2 0.0038517 0.0102072 -0.0024725 -0.0039964 -0.0058449 0.0041454 3 -0.0080392 -0.0011961 0.0061334 -0.0049995 -0.0014602 0.0051844 31 32 33 34 35 1 -0.0034327 -0.0010941 -0.0207999 0.0190877 0.0178134 2 -0.0054156 0.0027664 0.0057974 0.0074610 0.0045733 3 0.0011727 -0.0060401 -0.0012827 -0.0060115 0.0063527 Max gradient component = 3.483E-002 RMS gradient = 8.842E-003 Gradient time: CPU 7.61 s wall 10785.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:32:06 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:32:07 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:32:08 2005 # ##################################################### Smallest overlap matrix eigenvalue = 8.85E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:32:09 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.5029709859 3.15E-003 2 -662.4434728334 4.22E-004 3 -662.4445331998 1.99E-004 4 -662.4447007477 9.09E-005 5 -662.4447489789 2.43E-005 6 -662.4447538003 1.05E-005 7 -662.4447551622 3.50E-006 8 -662.4447553083 1.47E-006 9 -662.4447552688 4.36E-007 10 -662.4447553736 1.51E-007 11 -662.4447553278 5.87E-008 Convergence criterion met --------------------------------------- SCF time: CPU 24.65 s wall 30443.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:32:40 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.912933 2 C 1.214265 3 H 0.362634 4 H 0.346060 5 N -0.968368 6 H 0.464143 7 N -0.915239 8 H 0.418548 9 H 0.365958 10 C -0.161262 11 H 0.227876 12 H 0.266524 13 C -0.450015 14 H 0.213202 15 H 0.257353 16 C -0.598948 17 H 0.197048 18 H 0.221834 19 C -0.528072 20 H 0.223821 21 H 0.209375 22 H 0.228259 23 C -0.382490 24 H 0.202436 25 H 0.216524 26 C -0.424664 27 H 0.195594 28 H 0.198032 29 C -0.580917 30 H 0.193108 31 H 0.191886 32 H 0.195988 33 C 0.880845 34 O -0.773117 35 O -0.795288 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 6.3602 Y 3.2963 Z 2.9960 Tot 7.7649 Quadrupole Moments (Debye-Ang) XX -75.0698 XY 8.9859 YY -83.9741 XZ 5.3479 YZ 7.2386 ZZ -85.7689 Traceless Quadrupole Moments (Debye-Ang) QXX 19.6034 QYY -7.1095 QZZ -12.4939 QXY 26.9576 QXZ 16.0438 QYZ 21.7158 Octapole Moments (Debye-Ang^2) XXX 83.9956 XXY -1.2578 XYY 15.6004 YYY -6.7284 XXZ 22.9458 XYZ 11.4965 YYZ 26.8800 XZZ -2.5751 YZZ -3.5237 ZZZ 23.4993 Traceless Octapole Moments (Debye-Ang^2) XXX 386.7463 YYY 2.6635 ZZZ -307.4363 XXY 15.6625 XXZ 124.2111 XYY -57.0567 XYZ 172.4475 XZZ -329.6897 YYZ 183.2251 YZZ -18.3260 Hexadecapole Moments (Debye-Ang^3) XXXX -6522.6467 XXXY -18.0469 XXYY -1218.3059 XYYY -60.2603 YYYY -821.2869 XXXZ 72.3402 XXYZ 49.9329 XYYZ 35.4388 YYYZ 72.0466 XXZZ -1135.3320 XYZZ -16.9377 YYZZ -164.5415 XZZZ 19.0210 YZZZ 33.6094 ZZZZ -248.6393 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 327.3236 XXXY 2391.0974 XXXZ 1889.7222 XXYY 397.3689 XXYZ 2918.2655 XXZZ -724.6925 XYYY -2041.3138 XYYZ 1819.0754 XYZZ -349.7837 XZZZ -3708.7976 YYYY -1523.4226 YYYZ 590.8123 YYZZ 1126.0537 YZZZ -3509.0778 ZZZZ -401.3612 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:32:40 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:32:41 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 -0.0072899 -0.0029825 -0.0030185 C 2 -0.0055167 0.0084628 0.0024814 H 3 0.0005688 0.0033980 -0.0005895 H 4 0.0005086 -0.0013735 0.0032917 N 5 0.0063016 -0.0045475 -0.0046637 H 6 0.0023907 -0.0001824 0.0006868 N 7 -0.0022037 0.0021829 0.0042757 H 8 -0.0003720 -0.0047223 -0.0017322 H 9 -0.0003338 -0.0027961 0.0001643 C 10 0.0031335 0.0016939 0.0022379 H 11 -0.0002765 -0.0010575 -0.0000376 H 12 0.0011467 -0.0004956 0.0002493 C 13 0.0002246 -0.0008952 -0.0006362 H 14 -0.0000689 0.0005348 -0.0012886 H 15 0.0007385 -0.0001451 -0.0000763 C 16 0.0004921 -0.0019934 0.0000579 H 17 -0.0008348 0.0001241 -0.0002285 H 18 -0.0001498 0.0013787 -0.0002447 C 19 0.0003436 -0.0000416 -0.0008214 H 20 0.0002874 0.0017815 -0.0006518 H 21 -0.0000755 0.0003555 0.0008630 H 22 0.0010080 0.0020774 0.0007022 C 23 0.0010138 0.0014014 0.0005126 H 24 -0.0008247 -0.0004140 -0.0008150 H 25 -0.0011512 -0.0000309 0.0008176 C 26 0.0010692 -0.0000440 -0.0003483 H 27 0.0002131 0.0003000 -0.0005066 H 28 0.0002830 0.0003791 0.0003679 C 29 -0.0011104 -0.0000466 0.0001702 H 30 0.0008086 -0.0007836 -0.0007984 H 31 0.0018477 -0.0000399 -0.0002673 H 32 0.0009843 -0.0005746 0.0007016 C 33 0.0020101 0.0044390 -0.0018294 O 34 -0.0008166 -0.0037768 0.0002599 O 35 -0.0043492 -0.0015660 0.0007140 E(HF) = -662.4447553 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.0 Fast HF Program Wall Time: 000:00:07.0 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0072899 -0.0055167 0.0005688 0.0005086 0.0063016 0.0023907 2 -0.0029825 0.0084628 0.0033980 -0.0013735 -0.0045475 -0.0001824 3 -0.0030185 0.0024814 -0.0005895 0.0032917 -0.0046637 0.0006868 7 8 9 10 11 12 1 -0.0022037 -0.0003720 -0.0003338 0.0031335 -0.0002765 0.0011467 2 0.0021829 -0.0047223 -0.0027961 0.0016939 -0.0010575 -0.0004956 3 0.0042757 -0.0017322 0.0001643 0.0022379 -0.0000376 0.0002493 13 14 15 16 17 18 1 0.0002246 -0.0000689 0.0007385 0.0004921 -0.0008348 -0.0001498 2 -0.0008952 0.0005348 -0.0001451 -0.0019934 0.0001241 0.0013787 3 -0.0006362 -0.0012886 -0.0000763 0.0000579 -0.0002285 -0.0002447 19 20 21 22 23 24 1 0.0003436 0.0002874 -0.0000755 0.0010080 0.0010138 -0.0008247 2 -0.0000416 0.0017815 0.0003555 0.0020774 0.0014014 -0.0004140 3 -0.0008214 -0.0006518 0.0008630 0.0007022 0.0005126 -0.0008150 25 26 27 28 29 30 1 -0.0011512 0.0010692 0.0002131 0.0002830 -0.0011104 0.0008086 2 -0.0000309 -0.0000440 0.0003000 0.0003791 -0.0000466 -0.0007836 3 0.0008176 -0.0003483 -0.0005066 0.0003679 0.0001702 -0.0007984 31 32 33 34 35 1 0.0018477 0.0009843 0.0020101 -0.0008166 -0.0043492 2 -0.0000399 -0.0005746 0.0044390 -0.0037768 -0.0015660 3 -0.0002673 0.0007016 -0.0018294 0.0002599 0.0007140 Max gradient component = 8.463E-003 RMS gradient = 2.133E-003 Gradient time: CPU 7.51 s wall 7510.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:32:48 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:32:49 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:32:49 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.09E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:32:50 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.3862241362 1.52E-003 2 -662.4458220464 2.91E-004 3 -662.4463743293 1.23E-004 4 -662.4464522317 5.34E-005 5 -662.4464705832 1.88E-005 6 -662.4464725645 4.95E-006 7 -662.4464728713 1.22E-006 8 -662.4464728867 4.86E-007 9 -662.4464729323 1.58E-007 10 -662.4464729607 5.89E-008 Convergence criterion met --------------------------------------- SCF time: CPU 21.85 s wall 22111.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:33:13 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.904362 2 C 1.190855 3 H 0.365145 4 H 0.346532 5 N -0.966782 6 H 0.467447 7 N -0.909194 8 H 0.419975 9 H 0.361478 10 C -0.164782 11 H 0.227002 12 H 0.271951 13 C -0.449622 14 H 0.209817 15 H 0.259404 16 C -0.598160 17 H 0.197032 18 H 0.220429 19 C -0.530914 20 H 0.223623 21 H 0.209071 22 H 0.227494 23 C -0.380493 24 H 0.203300 25 H 0.217405 26 C -0.425436 27 H 0.195759 28 H 0.197859 29 C -0.580462 30 H 0.193271 31 H 0.191592 32 H 0.196058 33 C 0.882567 34 O -0.770979 35 O -0.793880 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 6.1195 Y 3.3195 Z 2.8867 Tot 7.5365 Quadrupole Moments (Debye-Ang) XX -75.9504 XY 8.8286 YY -83.5742 XZ 5.4746 YZ 6.8440 ZZ -85.4279 Traceless Quadrupole Moments (Debye-Ang) QXX 17.1013 QYY -5.7701 QZZ -11.3312 QXY 26.4858 QXZ 16.4238 QYZ 20.5321 Octapole Moments (Debye-Ang^2) XXX 76.0935 XXY -3.0666 XYY 13.6946 YYY -4.4915 XXZ 23.4973 XYZ 11.0735 YYZ 25.4286 XZZ -1.9065 YZZ -2.8427 ZZZ 22.4746 Traceless Octapole Moments (Debye-Ang^2) XXX 350.4683 YYY 26.2349 ZZZ -305.4852 XXY -14.7971 XXZ 138.2581 XYY -58.2254 XYZ 166.1024 XZZ -292.2429 YYZ 167.2271 YZZ -11.4378 Hexadecapole Moments (Debye-Ang^3) XXXX -6545.8405 XXXY -33.3549 XXYY -1229.9352 XYYY -64.9432 YYYY -815.4116 XXXZ 73.4192 XXYZ 49.7963 XYYZ 34.2752 YYYZ 72.6719 XXZZ -1135.9687 XYZZ -16.4498 YYZZ -165.7133 XZZZ 23.1235 YZZZ 34.3536 ZZZZ -248.5981 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 685.9808 XXXY 1661.3899 XXXZ 1822.2127 XXYY -320.3850 XXYZ 2881.5900 XXZZ -365.5958 XYYY -1655.3751 XYYZ 1636.6272 XYZZ -6.0148 XZZZ -3458.8399 YYYY -680.5680 YYYZ 589.4799 YYZZ 1000.9529 YZZZ -3471.0698 ZZZZ -635.3572 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:33:13 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:33:14 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0037568 -0.0078458 -0.0091172 C 2 0.0012352 -0.0067867 -0.0064974 H 3 0.0028935 0.0079587 0.0146923 H 4 0.0014194 0.0059128 0.0057553 N 5 -0.0064345 -0.0022095 -0.0041214 H 6 -0.0002131 0.0004487 0.0012306 N 7 0.0019369 0.0025299 0.0000608 H 8 0.0001395 -0.0005126 0.0006072 H 9 -0.0024228 -0.0005202 -0.0005724 C 10 -0.0021461 0.0011953 -0.0004121 H 11 -0.0006550 0.0002921 0.0004491 H 12 0.0015338 -0.0004716 -0.0018164 C 13 -0.0004391 -0.0000684 0.0010025 H 14 -0.0004180 -0.0000203 -0.0000920 H 15 0.0000941 0.0001084 -0.0002456 C 16 0.0004048 0.0001568 -0.0004720 H 17 0.0000239 -0.0001660 0.0001321 H 18 -0.0000209 0.0001436 0.0000349 C 19 0.0005403 -0.0000991 -0.0001641 H 20 -0.0003012 0.0000988 -0.0003623 H 21 0.0002214 -0.0001476 0.0000540 H 22 -0.0002633 0.0000860 0.0004475 C 23 0.0007919 -0.0000221 -0.0003348 H 24 -0.0002938 0.0001429 0.0001081 H 25 -0.0004171 0.0002174 -0.0001301 C 26 -0.0002535 0.0001125 0.0001486 H 27 0.0003647 0.0001113 -0.0002862 H 28 0.0005597 0.0002557 0.0001599 C 29 -0.0004034 -0.0001935 0.0001245 H 30 0.0000120 -0.0001622 -0.0000169 H 31 -0.0004087 0.0000214 0.0000793 H 32 0.0000568 -0.0001657 0.0000553 C 33 0.0015610 -0.0024050 0.0005728 O 34 -0.0020822 -0.0006459 0.0001283 O 35 -0.0003727 0.0026500 -0.0012022 E(HF) = -662.4464730 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:06.9 Fast HF Program Wall Time: 000:00:07.0 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0037568 0.0012352 0.0028935 0.0014194 -0.0064345 -0.0002131 2 -0.0078458 -0.0067867 0.0079587 0.0059128 -0.0022095 0.0004487 3 -0.0091172 -0.0064974 0.0146923 0.0057553 -0.0041214 0.0012306 7 8 9 10 11 12 1 0.0019369 0.0001395 -0.0024228 -0.0021461 -0.0006550 0.0015338 2 0.0025299 -0.0005126 -0.0005202 0.0011953 0.0002921 -0.0004716 3 0.0000608 0.0006072 -0.0005724 -0.0004121 0.0004491 -0.0018164 13 14 15 16 17 18 1 -0.0004391 -0.0004180 0.0000941 0.0004048 0.0000239 -0.0000209 2 -0.0000684 -0.0000203 0.0001084 0.0001568 -0.0001660 0.0001436 3 0.0010025 -0.0000920 -0.0002456 -0.0004720 0.0001321 0.0000349 19 20 21 22 23 24 1 0.0005403 -0.0003012 0.0002214 -0.0002633 0.0007919 -0.0002938 2 -0.0000991 0.0000988 -0.0001476 0.0000860 -0.0000221 0.0001429 3 -0.0001641 -0.0003623 0.0000540 0.0004475 -0.0003348 0.0001081 25 26 27 28 29 30 1 -0.0004171 -0.0002535 0.0003647 0.0005597 -0.0004034 0.0000120 2 0.0002174 0.0001125 0.0001113 0.0002557 -0.0001935 -0.0001622 3 -0.0001301 0.0001486 -0.0002862 0.0001599 0.0001245 -0.0000169 31 32 33 34 35 1 -0.0004087 0.0000568 0.0015610 -0.0020822 -0.0003727 2 0.0000214 -0.0001657 -0.0024050 -0.0006459 0.0026500 3 0.0000793 0.0000553 0.0005728 0.0001283 -0.0012022 Max gradient component = 1.469E-002 RMS gradient = 2.634E-003 Gradient time: CPU 7.47 s wall 7540.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:33:21 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:33:22 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:33:22 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.18E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:33:23 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4552253066 1.33E-003 2 -662.4466035955 2.81E-004 3 -662.4470116095 1.39E-004 4 -662.4470855306 4.18E-005 5 -662.4470994554 1.50E-005 6 -662.4471007839 5.57E-006 7 -662.4471010726 2.05E-006 8 -662.4471010991 7.02E-007 9 -662.4471010841 2.60E-007 10 -662.4471011539 9.84E-008 Convergence criterion met --------------------------------------- SCF time: CPU 21.97 s wall 22071.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:33:46 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.905150 2 C 1.182281 3 H 0.364998 4 H 0.344684 5 N -0.966368 6 H 0.469716 7 N -0.910556 8 H 0.425531 9 H 0.352759 10 C -0.163081 11 H 0.224690 12 H 0.275880 13 C -0.449152 14 H 0.208354 15 H 0.260800 16 C -0.597861 17 H 0.196485 18 H 0.219634 19 C -0.533197 20 H 0.224042 21 H 0.209158 22 H 0.227449 23 C -0.378940 24 H 0.205444 25 H 0.217678 26 C -0.426589 27 H 0.195920 28 H 0.197720 29 C -0.580068 30 H 0.193572 31 H 0.191557 32 H 0.196109 33 C 0.888543 34 O -0.771708 35 O -0.790332 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.8916 Y 3.3106 Z 2.7235 Tot 7.2862 Quadrupole Moments (Debye-Ang) XX -76.4298 XY 9.1641 YY -83.5013 XZ 5.5306 YZ 6.3501 ZZ -85.1813 Traceless Quadrupole Moments (Debye-Ang) QXX 15.8229 QYY -5.3915 QZZ -10.4314 QXY 27.4924 QXZ 16.5917 QYZ 19.0504 Octapole Moments (Debye-Ang^2) XXX 72.9361 XXY -2.1856 XYY 13.8875 YYY -5.7056 XXZ 23.2909 XYZ 10.6935 YYZ 24.1586 XZZ -2.7798 YZZ -1.9732 ZZZ 19.8541 Traceless Octapole Moments (Debye-Ang^2) XXX 337.6470 YYY 3.1963 ZZZ -307.9207 XXY -3.1910 XXZ 147.4528 XYY -43.8187 XYZ 160.4026 XZZ -293.8283 YYZ 160.4679 YZZ -0.0054 Hexadecapole Moments (Debye-Ang^3) XXXX -6539.7076 XXXY -33.7394 XXYY -1228.1310 XYYY -67.0421 YYYY -824.4275 XXXZ 74.2325 XXYZ 48.9685 XYYZ 33.8190 YYYZ 71.9292 XXZZ -1137.7185 XYZZ -17.1656 YYZZ -164.7730 XZZZ 22.4657 YZZZ 32.4280 ZZZZ -244.9030 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 798.2933 XXXY 1764.9815 XXXZ 1921.1398 XXYY -121.2750 XXYZ 2848.2262 XXZZ -677.0183 XYYY -1731.8003 XYYZ 1593.2376 XYZZ -33.1812 XZZZ -3514.3773 YYYY -1037.6030 YYYZ 672.1692 YYZZ 1158.8779 YZZZ -3520.3954 ZZZZ -481.8596 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:33:46 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:33:46 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0021741 0.0021569 0.0072185 C 2 0.0015843 -0.0076114 -0.0006225 H 3 -0.0002465 -0.0016559 -0.0069229 H 4 -0.0008557 -0.0035512 -0.0043283 N 5 -0.0023197 0.0051394 0.0035637 H 6 0.0000979 0.0005846 0.0005771 N 7 0.0077418 0.0056401 0.0024991 H 8 -0.0000924 -0.0032566 0.0027008 H 9 -0.0061764 0.0028081 -0.0044399 C 10 -0.0013747 0.0002844 0.0010010 H 11 0.0003150 0.0005454 0.0000323 H 12 0.0003585 0.0001413 -0.0015051 C 13 -0.0005586 -0.0000134 -0.0002422 H 14 -0.0002219 0.0000120 0.0007701 H 15 -0.0007996 -0.0002259 -0.0001335 C 16 0.0004059 0.0001938 -0.0000113 H 17 0.0005257 -0.0001289 0.0002158 H 18 0.0001811 -0.0002865 -0.0000294 C 19 -0.0002776 -0.0007236 0.0003129 H 20 -0.0002989 -0.0005996 -0.0000096 H 21 0.0003130 -0.0001988 -0.0005411 H 22 -0.0007280 -0.0007385 -0.0000915 C 23 0.0006407 -0.0000778 -0.0006188 H 24 0.0000699 0.0002776 0.0002982 H 25 0.0002532 0.0001733 -0.0004105 C 26 -0.0004335 -0.0003891 0.0002774 H 27 0.0002941 -0.0000214 -0.0000611 H 28 0.0003639 0.0000812 0.0000627 C 29 -0.0001955 0.0001599 0.0000746 H 30 -0.0003730 0.0001876 0.0001905 H 31 -0.0009303 0.0000127 0.0001607 H 32 -0.0004232 0.0001479 -0.0001486 C 33 0.0026882 -0.0046345 0.0012866 O 34 -0.0037031 0.0027919 -0.0001502 O 35 0.0020011 0.0027753 -0.0009752 E(HF) = -662.4471012 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:06.9 Fast HF Program Wall Time: 000:00:06.9 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0021741 0.0015843 -0.0002465 -0.0008557 -0.0023197 0.0000979 2 0.0021569 -0.0076114 -0.0016559 -0.0035512 0.0051394 0.0005846 3 0.0072185 -0.0006225 -0.0069229 -0.0043283 0.0035637 0.0005771 7 8 9 10 11 12 1 0.0077418 -0.0000924 -0.0061764 -0.0013747 0.0003150 0.0003585 2 0.0056401 -0.0032566 0.0028081 0.0002844 0.0005454 0.0001413 3 0.0024991 0.0027008 -0.0044399 0.0010010 0.0000323 -0.0015051 13 14 15 16 17 18 1 -0.0005586 -0.0002219 -0.0007996 0.0004059 0.0005257 0.0001811 2 -0.0000134 0.0000120 -0.0002259 0.0001938 -0.0001289 -0.0002865 3 -0.0002422 0.0007701 -0.0001335 -0.0000113 0.0002158 -0.0000294 19 20 21 22 23 24 1 -0.0002776 -0.0002989 0.0003130 -0.0007280 0.0006407 0.0000699 2 -0.0007236 -0.0005996 -0.0001988 -0.0007385 -0.0000778 0.0002776 3 0.0003129 -0.0000096 -0.0005411 -0.0000915 -0.0006188 0.0002982 25 26 27 28 29 30 1 0.0002532 -0.0004335 0.0002941 0.0003639 -0.0001955 -0.0003730 2 0.0001733 -0.0003891 -0.0000214 0.0000812 0.0001599 0.0001876 3 -0.0004105 0.0002774 -0.0000611 0.0000627 0.0000746 0.0001905 31 32 33 34 35 1 -0.0009303 -0.0004232 0.0026882 -0.0037031 0.0020011 2 0.0000127 0.0001479 -0.0046345 0.0027919 0.0027753 3 0.0001607 -0.0001486 0.0012866 -0.0001502 -0.0009752 Max gradient component = 7.742E-003 RMS gradient = 2.205E-003 Gradient time: CPU 7.49 s wall 7500.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:33:54 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:33:54 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:33:55 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.10E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:33:55 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4564041611 9.80E-004 2 -662.4473428198 1.55E-004 3 -662.4474939319 7.15E-005 4 -662.4475154188 3.21E-005 5 -662.4475209762 7.06E-006 6 -662.4475213625 3.34E-006 7 -662.4475214584 1.08E-006 8 -662.4475214978 4.43E-007 9 -662.4475215728 1.54E-007 10 -662.4475214685 5.03E-008 Convergence criterion met --------------------------------------- SCF time: CPU 21.21 s wall 21480.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:34:18 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.905040 2 C 1.186127 3 H 0.363679 4 H 0.345501 5 N -0.969051 6 H 0.470208 7 N -0.908569 8 H 0.426224 9 H 0.350517 10 C -0.164561 11 H 0.225269 12 H 0.276894 13 C -0.449968 14 H 0.206583 15 H 0.261387 16 C -0.597101 17 H 0.196346 18 H 0.219660 19 C -0.534077 20 H 0.224055 21 H 0.209278 22 H 0.227283 23 C -0.378383 24 H 0.206202 25 H 0.217435 26 C -0.427328 27 H 0.195679 28 H 0.197559 29 C -0.579545 30 H 0.193579 31 H 0.191543 32 H 0.195938 33 C 0.890229 34 O -0.774136 35 O -0.789415 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.8576 Y 3.2299 Z 2.7041 Tot 7.2149 Quadrupole Moments (Debye-Ang) XX -76.9294 XY 8.8203 YY -83.7859 XZ 5.6345 YZ 6.1958 ZZ -84.8889 Traceless Quadrupole Moments (Debye-Ang) QXX 14.8161 QYY -5.7537 QZZ -9.0624 QXY 26.4610 QXZ 16.9035 QYZ 18.5874 Octapole Moments (Debye-Ang^2) XXX       !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopqrstuvxyz{|}~ 71.9044 XXY -3.9643 XYY 12.7933 YYY -7.4659 XXZ 23.0197 XYZ 10.6395 YYZ 23.9297 XZZ -2.5708 YZZ -2.0074 ZZZ 20.0305 Traceless Octapole Moments (Debye-Ang^2) XXX 339.4236 YYY 8.9496 ZZZ -302.3616 XXY -19.1517 XXZ 144.3562 XYY -54.4812 XYZ 159.5919 XZZ -284.9424 YYZ 158.0053 YZZ 10.2021 Hexadecapole Moments (Debye-Ang^3) XXXX -6518.9715 XXXY -38.0167 XXYY -1228.3371 XYYY -69.8799 YYYY -831.3118 XXXZ 73.3648 XXYZ 47.8549 XYYZ 33.0908 YYYZ 72.3436 XXZZ -1131.6227 XYZZ -17.1670 YYZZ -165.5946 XZZZ 23.9897 YZZZ 34.2922 ZZZZ -245.0854 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 793.5127 XXXY 1636.1051 XXXZ 1833.2699 XXYY -352.2026 XXYZ 2711.7847 XXZZ -441.3101 XYYY -1709.5246 XYYZ 1517.8508 XYZZ 73.4195 XZZZ -3351.1207 YYYY -834.1257 YYYZ 657.1462 YYZZ 1186.3283 YZZZ -3368.9309 ZZZZ -745.0182 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:34:18 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:34:18 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 -0.0048352 -0.0012575 -0.0053738 C 2 -0.0009881 0.0032777 0.0037962 H 3 0.0008097 0.0017731 0.0034656 H 4 -0.0011005 -0.0036249 -0.0037875 N 5 0.0041136 0.0009902 0.0026219 H 6 0.0008948 0.0000659 -0.0005223 N 7 0.0003939 0.0002025 -0.0006523 H 8 0.0004992 -0.0009679 -0.0002588 H 9 -0.0007939 -0.0007727 0.0007159 C 10 0.0006756 -0.0003208 0.0008849 H 11 0.0007400 0.0003625 0.0001555 H 12 -0.0002317 0.0000426 -0.0008905 C 13 0.0003247 0.0000930 -0.0009645 H 14 0.0000054 0.0001937 0.0012382 H 15 -0.0010411 -0.0005679 -0.0002350 C 16 -0.0002897 -0.0003282 0.0004253 H 17 0.0009036 0.0003394 0.0003524 H 18 -0.0000391 -0.0001403 0.0000359 C 19 -0.0005568 -0.0009028 0.0006325 H 20 -0.0000064 0.0000143 0.0000713 H 21 0.0001632 0.0000238 -0.0010091 H 22 -0.0001999 -0.0001855 -0.0004719 C 23 0.0000163 0.0003768 -0.0000374 H 24 0.0001584 0.0001009 0.0000082 H 25 0.0002574 0.0000331 -0.0001888 C 26 0.0001668 -0.0004648 -0.0000514 H 27 0.0000650 -0.0000378 0.0002030 H 28 -0.0001613 -0.0000774 -0.0000805 C 29 0.0000017 0.0002578 0.0000922 H 30 -0.0001635 0.0001937 0.0000401 H 31 0.0000548 -0.0001511 0.0000303 H 32 -0.0002793 0.0002791 -0.0002018 C 33 0.0003393 -0.0007606 0.0001533 O 34 -0.0008482 0.0019409 -0.0004773 O 35 0.0009511 -0.0000011 0.0002802 E(HF) = -662.4475215 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:08.3 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0048352 -0.0009881 0.0008097 -0.0011005 0.0041136 0.0008948 2 -0.0012575 0.0032777 0.0017731 -0.0036249 0.0009902 0.0000659 3 -0.0053738 0.0037962 0.0034656 -0.0037875 0.0026219 -0.0005223 7 8 9 10 11 12 1 0.0003939 0.0004992 -0.0007939 0.0006756 0.0007400 -0.0002317 2 0.0002025 -0.0009679 -0.0007727 -0.0003208 0.0003625 0.0000426 3 -0.0006523 -0.0002588 0.0007159 0.0008849 0.0001555 -0.0008905 13 14 15 16 17 18 1 0.0003247 0.0000054 -0.0010411 -0.0002897 0.0009036 -0.0000391 2 0.0000930 0.0001937 -0.0005679 -0.0003282 0.0003394 -0.0001403 3 -0.0009645 0.0012382 -0.0002350 0.0004253 0.0003524 0.0000359 19 20 21 22 23 24 1 -0.0005568 -0.0000064 0.0001632 -0.0001999 0.0000163 0.0001584 2 -0.0009028 0.0000143 0.0000238 -0.0001855 0.0003768 0.0001009 3 0.0006325 0.0000713 -0.0010091 -0.0004719 -0.0000374 0.0000082 25 26 27 28 29 30 1 0.0002574 0.0001668 0.0000650 -0.0001613 0.0000017 -0.0001635 2 0.0000331 -0.0004648 -0.0000378 -0.0000774 0.0002578 0.0001937 3 -0.0001888 -0.0000514 0.0002030 -0.0000805 0.0000922 0.0000401 31 32 33 34 35 1 0.0000548 -0.0002793 0.0003393 -0.0008482 0.0009511 2 -0.0001511 0.0002791 -0.0007606 0.0019409 -0.0000011 3 0.0000303 -0.0002018 0.0001533 -0.0004773 0.0002802 Max gradient component = 5.374E-003 RMS gradient = 1.282E-003 Gradient time: CPU 7.58 s wall 8862.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:34:28 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:34:29 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:34:29 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.05E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:34:30 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4307909471 9.87E-004 2 -662.4472728692 2.27E-004 3 -662.4475230068 1.22E-004 4 -662.4475725986 3.02E-005 5 -662.4475806377 1.36E-005 6 -662.4475815250 3.88E-006 7 -662.4475816837 1.89E-006 8 -662.4475816967 6.48E-007 9 -662.4475816974 2.20E-007 10 -662.4475817970 7.95E-008 Convergence criterion met --------------------------------------- SCF time: CPU 22.10 s wall 30163.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:35:01 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.901401 2 C 1.171854 3 H 0.362650 4 H 0.344776 5 N -0.969250 6 H 0.471171 7 N -0.912344 8 H 0.433558 9 H 0.343969 10 C -0.162105 11 H 0.223917 12 H 0.277754 13 C -0.451174 14 H 0.205742 15 H 0.262664 16 C -0.597342 17 H 0.195627 18 H 0.218977 19 C -0.533995 20 H 0.225564 21 H 0.209912 22 H 0.228362 23 C -0.378586 24 H 0.207007 25 H 0.218085 26 C -0.428072 27 H 0.196040 28 H 0.197806 29 C -0.579480 30 H 0.193969 31 H 0.192072 32 H 0.196186 33 C 0.892501 34 O -0.774198 35 O -0.782218 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.6135 Y 3.2344 Z 2.5875 Tot 6.9762 Quadrupole Moments (Debye-Ang) XX -77.4644 XY 9.1492 YY -83.4663 XZ 5.6603 YZ 5.8894 ZZ -84.8102 Traceless Quadrupole Moments (Debye-Ang) QXX 13.3478 QYY -4.6580 QZZ -8.6898 QXY 27.4475 QXZ 16.9810 QYZ 17.6681 Octapole Moments (Debye-Ang^2) XXX 67.6337 XXY -3.9171 XYY 13.2877 YYY -6.7428 XXZ 23.1658 XYZ 10.1302 YYZ 23.1976 XZZ -2.7913 YZZ -1.8169 ZZZ 18.7020 Traceless Octapole Moments (Debye-Ang^2) XXX 311.3344 YYY 11.1487 ZZZ -305.0588 XXY -21.3258 XXZ 152.2916 XYY -35.0749 XYZ 151.9530 XZZ -276.2595 YYZ 152.7673 YZZ 10.1771 Hexadecapole Moments (Debye-Ang^3) XXXX -6518.1443 XXXY -41.1658 XXYY -1228.7734 XYYY -70.8579 YYYY -828.4012 XXXZ 74.8006 XXYZ 47.1058 XYYZ 32.5590 YYYZ 73.4201 XXZZ -1130.4389 XYZZ -17.4412 YYZZ -165.6915 XZZZ 24.1955 YZZZ 33.0481 ZZZZ -241.8439 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 813.1695 XXXY 1503.5073 XXXZ 1934.0819 XXYY -432.4593 XXYZ 2643.2188 XXZZ -380.7102 XYYY -1614.1596 XYYZ 1445.3712 XYZZ 110.6523 XZZZ -3379.4531 YYYY -667.9457 YYYZ 800.4434 YYZZ 1100.4050 YZZZ -3443.6621 ZZZZ -719.6947 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:35:02 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:35:02 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 -0.0016164 -0.0009624 -0.0037838 C 2 -0.0020865 0.0019062 0.0020819 H 3 0.0004995 0.0007700 0.0023988 H 4 0.0011052 0.0048495 0.0041623 N 5 0.0008069 -0.0056194 -0.0051632 H 6 -0.0000384 -0.0013752 0.0002327 N 7 0.0068510 0.0019238 0.0024654 H 8 -0.0017813 -0.0049508 0.0013932 H 9 -0.0052199 0.0028628 -0.0042383 C 10 0.0012725 -0.0001773 -0.0007201 H 11 -0.0007193 -0.0007828 -0.0002866 H 12 -0.0000880 0.0004537 0.0021942 C 13 0.0004595 0.0002538 0.0001032 H 14 -0.0000532 0.0001260 -0.0005881 H 15 0.0001555 -0.0001217 0.0000438 C 16 -0.0001949 -0.0007252 0.0003406 H 17 0.0002328 0.0003534 0.0001369 H 18 -0.0000747 0.0002725 -0.0002276 C 19 -0.0011568 0.0006229 0.0000014 H 20 0.0000512 0.0002385 0.0002278 H 21 0.0000765 0.0000077 -0.0003702 H 22 0.0003592 0.0002502 -0.0002877 C 23 -0.0006851 -0.0000126 0.0005329 H 24 0.0001487 -0.0001139 -0.0003127 H 25 0.0001257 -0.0001491 0.0001675 C 26 0.0003098 0.0001752 -0.0001931 H 27 -0.0001144 0.0000643 0.0001622 H 28 -0.0003298 -0.0000478 -0.0000889 C 29 -0.0001247 -0.0000187 0.0001347 H 30 0.0001568 -0.0000157 -0.0001315 H 31 0.0006698 -0.0000030 -0.0000883 H 32 0.0000569 0.0000684 -0.0000496 C 33 0.0026109 -0.0009673 -0.0009688 O 34 0.0001810 -0.0006200 0.0007727 O 35 -0.0018459 0.0014642 -0.0000539 E(HF) = -662.4475818 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.2 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0016164 -0.0020865 0.0004995 0.0011052 0.0008069 -0.0000384 2 -0.0009624 0.0019062 0.0007700 0.0048495 -0.0056194 -0.0013752 3 -0.0037838 0.0020819 0.0023988 0.0041623 -0.0051632 0.0002327 7 8 9 10 11 12 1 0.0068510 -0.0017813 -0.0052199 0.0012725 -0.0007193 -0.0000880 2 0.0019238 -0.0049508 0.0028628 -0.0001773 -0.0007828 0.0004537 3 0.0024654 0.0013932 -0.0042383 -0.0007201 -0.0002866 0.0021942 13 14 15 16 17 18 1 0.0004595 -0.0000532 0.0001555 -0.0001949 0.0002328 -0.0000747 2 0.0002538 0.0001260 -0.0001217 -0.0007252 0.0003534 0.0002725 3 0.0001032 -0.0005881 0.0000438 0.0003406 0.0001369 -0.0002276 19 20 21 22 23 24 1 -0.0011568 0.0000512 0.0000765 0.0003592 -0.0006851 0.0001487 2 0.0006229 0.0002385 0.0000077 0.0002502 -0.0000126 -0.0001139 3 0.0000014 0.0002278 -0.0003702 -0.0002877 0.0005329 -0.0003127 25 26 27 28 29 30 1 0.0001257 0.0003098 -0.0001144 -0.0003298 -0.0001247 0.0001568 2 -0.0001491 0.0001752 0.0000643 -0.0000478 -0.0000187 -0.0000157 3 0.0001675 -0.0001931 0.0001622 -0.0000889 0.0001347 -0.0001315 31 32 33 34 35 1 0.0006698 0.0000569 0.0026109 0.0001810 -0.0018459 2 -0.0000030 0.0000684 -0.0009673 -0.0006200 0.0014642 3 -0.0000883 -0.0000496 -0.0009688 0.0007727 -0.0000539 Max gradient component = 6.851E-003 RMS gradient = 1.715E-003 Gradient time: CPU 7.60 s wall 7771.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:35:10 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:35:11 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:35:11 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.06E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:35:11 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4541599863 7.41E-004 2 -662.4475741926 1.60E-004 3 -662.4476872056 9.00E-005 4 -662.4477114759 1.98E-005 5 -662.4477146118 8.88E-006 6 -662.4477149602 2.45E-006 7 -662.4477149958 9.14E-007 8 -662.4477149918 3.54E-007 9 -662.4477149676 1.14E-007 10 -662.4477149395 4.53E-008 Convergence criterion met --------------------------------------- SCF time: CPU 21.51 s wall 27820.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:35:41 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.900148 2 C 1.172249 3 H 0.364011 4 H 0.345130 5 N -0.965404 6 H 0.470437 7 N -0.911223 8 H 0.430286 9 H 0.348998 10 C -0.164020 11 H 0.224737 12 H 0.277257 13 C -0.451070 14 H 0.206168 15 H 0.263290 16 C -0.597219 17 H 0.195806 18 H 0.219179 19 C -0.534436 20 H 0.224943 21 H 0.209834 22 H 0.228083 23 C -0.378317 24 H 0.205806 25 H 0.217775 26 C -0.427882 27 H 0.195842 28 H 0.197673 29 C -0.579316 30 H 0.193765 31 H 0.191691 32 H 0.196070 33 C 0.890425 34 O -0.774250 35 O -0.786170 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.7625 Y 3.2982 Z 2.6099 Tot 7.1342 Quadrupole Moments (Debye-Ang) XX -77.1579 XY 9.1116 YY -83.4913 XZ 5.5806 YZ 5.9825 ZZ -84.8404 Traceless Quadrupole Moments (Debye-Ang) QXX 14.0159 QYY -4.9842 QZZ -9.0317 QXY 27.3347 QXZ 16.7417 QYZ 17.9474 Octapole Moments (Debye-Ang^2) XXX 69.3412 XXY -3.5330 XYY 13.3246 YYY -7.0235 XXZ 22.9722 XYZ 10.4917 YYZ 23.7528 XZZ -2.8198 YZZ -1.9855 ZZZ 19.2734 Traceless Octapole Moments (Debye-Ang^2) XXX 321.5044 YYY 7.5250 ZZZ -304.8849 XXY -15.3683 XXZ 146.5879 XYY -39.6696 XYZ 157.3749 XZZ -281.8348 YYZ 158.2970 YZZ 7.8432 Hexadecapole Moments (Debye-Ang^3) XXXX -6490.9184 XXXY -43.5678 XXYY -1224.7142 XYYY -73.6692 YYYY -838.4302 XXXZ 73.6122 XXYZ 48.2313 XYYZ 33.5250 YYYZ 74.4526 XXZZ -1126.7407 XYZZ -19.2417 YYZZ -166.7509 XZZZ 23.6343 YZZZ 34.4581 ZZZZ -244.1433 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 778.0329 XXXY 1566.9222 XXXZ 1844.5596 XXYY -340.6699 XXYZ 2714.0311 XXZZ -437.3630 XYYY -1593.7216 XYYZ 1558.5561 XYZZ 26.7995 XZZZ -3403.1158 YYYY -833.7293 YYYZ 766.7468 YYZZ 1174.3992 YZZZ -3480.7779 ZZZZ -737.0362 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:35:42 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:35:42 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0048396 0.0004201 0.0069927 C 2 -0.0001882 0.0000378 -0.0037710 H 3 -0.0003846 -0.0015912 -0.0041835 H 4 0.0006445 0.0022681 0.0024265 N 5 -0.0031556 -0.0000255 -0.0005310 H 6 -0.0014837 -0.0000049 -0.0000037 N 7 -0.0025055 -0.0013212 -0.0020745 H 8 0.0006205 0.0019306 -0.0010106 H 9 0.0019983 -0.0017986 0.0024812 C 10 -0.0006092 0.0002086 -0.0001204 H 11 -0.0000535 0.0000316 0.0002169 H 12 0.0000930 -0.0002680 -0.0002604 C 13 0.0003177 0.0001159 0.0004038 H 14 -0.0001288 -0.0000783 -0.0000498 H 15 0.0002174 -0.0000688 -0.0001366 C 16 -0.0003186 0.0000246 -0.0000416 H 17 0.0004201 0.0003157 0.0001653 H 18 -0.0001558 -0.0000790 -0.0000200 C 19 0.0002570 0.0008883 -0.0004097 H 20 0.0000205 0.0000715 -0.0000202 H 21 0.0001033 -0.0000827 -0.0003575 H 22 0.0002183 0.0002785 0.0002921 C 23 -0.0003044 -0.0004122 0.0002052 H 24 0.0000682 -0.0000613 -0.0000629 H 25 -0.0001320 0.0000556 -0.0000242 C 26 -0.0000350 0.0006233 -0.0000493 H 27 -0.0001214 0.0000187 0.0001225 H 28 -0.0001772 -0.0000227 -0.0000930 C 29 0.0002140 -0.0002738 0.0001030 H 30 0.0002113 -0.0000094 0.0000172 H 31 -0.0000736 -0.0000299 -0.0000057 H 32 0.0001033 0.0000456 -0.0001909 C 33 -0.0008084 0.0010771 -0.0006153 O 34 0.0011481 -0.0014871 0.0004461 O 35 -0.0008595 -0.0007969 0.0001594 E(HF) = -662.4477149 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:06.9 Fast HF Program Wall Time: 000:00:07.2 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0048396 -0.0001882 -0.0003846 0.0006445 -0.0031556 -0.0014837 2 0.0004201 0.0000378 -0.0015912 0.0022681 -0.0000255 -0.0000049 3 0.0069927 -0.0037710 -0.0041835 0.0024265 -0.0005310 -0.0000037 7 8 9 10 11 12 1 -0.0025055 0.0006205 0.0019983 -0.0006092 -0.0000535 0.0000930 2 -0.0013212 0.0019306 -0.0017986 0.0002086 0.0000316 -0.0002680 3 -0.0020745 -0.0010106 0.0024812 -0.0001204 0.0002169 -0.0002604 13 14 15 16 17 18 1 0.0003177 -0.0001288 0.0002174 -0.0003186 0.0004201 -0.0001558 2 0.0001159 -0.0000783 -0.0000688 0.0000246 0.0003157 -0.0000790 3 0.0004038 -0.0000498 -0.0001366 -0.0000416 0.0001653 -0.0000200 19 20 21 22 23 24 1 0.0002570 0.0000205 0.0001033 0.0002183 -0.0003044 0.0000682 2 0.0008883 0.0000715 -0.0000827 0.0002785 -0.0004122 -0.0000613 3 -0.0004097 -0.0000202 -0.0003575 0.0002921 0.0002052 -0.0000629 25 26 27 28 29 30 1 -0.0001320 -0.0000350 -0.0001214 -0.0001772 0.0002140 0.0002113 2 0.0000556 0.0006233 0.0000187 -0.0000227 -0.0002738 -0.0000094 3 -0.0000242 -0.0000493 0.0001225 -0.0000930 0.0001030 0.0000172 31 32 33 34 35 1 -0.0000736 0.0001033 -0.0008084 0.0011481 -0.0008595 2 -0.0000299 0.0000456 0.0010771 -0.0014871 -0.0007969 3 -0.0000057 -0.0001909 -0.0006153 0.0004461 0.0001594 Max gradient component = 6.993E-003 RMS gradient = 1.283E-003 Gradient time: CPU 7.46 s wall 7741.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:35:50 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:35:50 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:35:51 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.10E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:35:51 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4452728310 9.56E-004 2 -662.4475768424 1.55E-004 3 -662.4477399321 6.31E-005 4 -662.4477617187 2.81E-005 5 -662.4477667969 6.99E-006 6 -662.4477671870 3.59E-006 7 -662.4477673558 1.24E-006 8 -662.4477674153 4.70E-007 9 -662.4477673676 1.58E-007 10 -662.4477674585 5.30E-008 Convergence criterion met --------------------------------------- SCF time: CPU 21.30 s wall 21561.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:36:14 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.900800 2 C 1.172609 3 H 0.363702 4 H 0.343950 5 N -0.963188 6 H 0.469478 7 N -0.913023 8 H 0.432347 9 H 0.346200 10 C -0.164685 11 H 0.224340 12 H 0.278961 13 C -0.450260 14 H 0.204548 15 H 0.263036 16 C -0.597046 17 H 0.195936 18 H 0.218694 19 C -0.534707 20 H 0.225020 21 H 0.210222 22 H 0.228466 23 C -0.378380 24 H 0.206671 25 H 0.217568 26 C -0.427924 27 H 0.195918 28 H 0.197710 29 C -0.579763 30 H 0.193922 31 H 0.191794 32 H 0.196300 33 C 0.892238 34 O -0.775236 35 O -0.784617 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.6936 Y 3.1591 Z 2.6568 Tot 7.0324 Quadrupole Moments (Debye-Ang) XX -77.4259 XY 8.9333 YY -83.9880 XZ 5.7096 YZ 5.6960 ZZ -84.5521 Traceless Quadrupole Moments (Debye-Ang) QXX 13.6882 QYY -5.9979 QZZ -7.6902 QXY 26.7998 QXZ 17.1287 QYZ 17.0880 Octapole Moments (Debye-Ang^2) XXX 67.4499 XXY -4.5403 XYY 12.2529 YYY -10.5705 XXZ 23.1073 XYZ 10.3689 YYZ 23.4455 XZZ -2.7041 YZZ -1.4783 ZZZ 19.4804 Traceless Octapole Moments (Debye-Ang^2) XXX 318.7596 YYY -9.2560 ZZZ -302.0927 XXY -18.3371 XXZ 148.5100 XYY -47.2024 XYZ 155.5335 XZZ -271.5572 YYZ 153.5827 YZZ 27.5931 Hexadecapole Moments (Debye-Ang^3) XXXX -6484.5206 XXXY -49.4478 XXYY -1227.1340 XYYY -78.9773 YYYY -851.7329 XXXZ 74.5940 XXYZ 48.7753 XYYZ 33.2319 YYYZ 74.8908 XXZZ -1125.8938 XYZZ -19.3574 YYZZ -166.8881 XZZZ 25.5613 YZZZ 36.0918 ZZZZ -246.1245 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 904.8079 XXXY 1458.1919 XXXZ 1829.9477 XXYY -466.1505 XXYZ 2726.4160 XXZZ -438.6574 XYYY -1642.4008 XYYZ 1488.5378 XYZZ 184.2089 XZZZ -3318.4856 YYYY -913.8902 YYYZ 678.5574 YYZZ 1380.0407 YZZZ -3404.9735 ZZZZ -941.3833 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:36:14 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:36:14 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0006388 -0.0011014 -0.0017856 C 2 0.0005630 -0.0013315 -0.0007905 H 3 0.0005224 0.0012486 0.0034068 H 4 -0.0010620 -0.0048524 -0.0048404 N 5 0.0001710 0.0047756 0.0048058 H 6 -0.0001413 0.0003782 -0.0004024 N 7 0.0025577 -0.0001116 0.0020447 H 8 0.0002868 -0.0007131 0.0005653 H 9 -0.0028099 0.0013506 -0.0026388 C 10 -0.0009125 0.0006137 0.0006229 H 11 0.0004745 0.0006561 0.0001821 H 12 0.0002525 -0.0006208 -0.0018991 C 13 -0.0001311 -0.0003277 -0.0000158 H 14 -0.0000721 0.0000980 0.0007140 H 15 -0.0006174 -0.0002638 -0.0000139 C 16 -0.0000182 0.0003857 -0.0002033 H 17 0.0006112 0.0001446 0.0001455 H 18 -0.0001012 -0.0002335 0.0001682 C 19 0.0004410 -0.0004030 0.0001082 H 20 0.0000182 -0.0001161 -0.0004436 H 21 0.0001514 -0.0000902 -0.0004885 H 22 -0.0003198 -0.0002406 0.0003214 C 23 0.0003496 0.0000892 -0.0007297 H 24 -0.0001717 -0.0000508 0.0001448 H 25 -0.0000204 -0.0000450 0.0001219 C 26 -0.0002081 0.0001108 0.0002230 H 27 -0.0000468 0.0001112 -0.0002105 H 28 0.0001720 0.0001073 0.0001092 C 29 -0.0001334 0.0000509 0.0000050 H 30 -0.0000666 -0.0000865 -0.0000517 H 31 -0.0001917 0.0002559 0.0000249 H 32 0.0000362 -0.0001413 0.0001168 C 33 0.0004927 -0.0011095 0.0008135 O 34 -0.0014582 0.0007534 -0.0001662 O 35 0.0007433 0.0007089 0.0000364 E(HF) = -662.4477675 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.0 Fast HF Program Wall Time: 000:00:07.0 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0006388 0.0005630 0.0005224 -0.0010620 0.0001710 -0.0001413 2 -0.0011014 -0.0013315 0.0012486 -0.0048524 0.0047756 0.0003782 3 -0.0017856 -0.0007905 0.0034068 -0.0048404 0.0048058 -0.0004024 7 8 9 10 11 12 1 0.0025577 0.0002868 -0.0028099 -0.0009125 0.0004745 0.0002525 2 -0.0001116 -0.0007131 0.0013506 0.0006137 0.0006561 -0.0006208 3 0.0020447 0.0005653 -0.0026388 0.0006229 0.0001821 -0.0018991 13 14 15 16 17 18 1 -0.0001311 -0.0000721 -0.0006174 -0.0000182 0.0006112 -0.0001012 2 -0.0003277 0.0000980 -0.0002638 0.0003857 0.0001446 -0.0002335 3 -0.0000158 0.0007140 -0.0000139 -0.0002033 0.0001455 0.0001682 19 20 21 22 23 24 1 0.0004410 0.0000182 0.0001514 -0.0003198 0.0003496 -0.0001717 2 -0.0004030 -0.0001161 -0.0000902 -0.0002406 0.0000892 -0.0000508 3 0.0001082 -0.0004436 -0.0004885 0.0003214 -0.0007297 0.0001448 25 26 27 28 29 30 1 -0.0000204 -0.0002081 -0.0000468 0.0001720 -0.0001334 -0.0000666 2 -0.0000450 0.0001108 0.0001112 0.0001073 0.0000509 -0.0000865 3 0.0001219 0.0002230 -0.0002105 0.0001092 0.0000050 -0.0000517 31 32 33 34 35 1 -0.0001917 0.0000362 0.0004927 -0.0014582 0.0007433 2 0.0002559 -0.0001413 -0.0011095 0.0007534 0.0007089 3 0.0000249 0.0001168 0.0008135 -0.0001662 0.0000364 Max gradient component = 4.852E-003 RMS gradient = 1.234E-003 Gradient time: CPU 7.53 s wall 7530.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:36:22 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:36:23 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:36:23 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.09E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:36:23 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4558719232 5.03E-004 2 -662.4478561924 8.07E-005 3 -662.4479006726 3.20E-005 4 -662.4479063792 1.40E-005 5 -662.4479076392 3.51E-006 6 -662.4479077246 1.58E-006 7 -662.4479077641 5.90E-007 8 -662.4479078006 2.29E-007 9 -662.4479078292 8.11E-008 Convergence criterion met --------------------------------------- SCF time: CPU 19.14 s wall 19578.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:36:44 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.901865 2 C 1.175038 3 H 0.362987 4 H 0.344353 5 N -0.966542 6 H 0.469341 7 N -0.913958 8 H 0.434244 9 H 0.345035 10 C -0.164186 11 H 0.224384 12 H 0.278637 13 C -0.451827 14 H 0.205068 15 H 0.264102 16 C -0.597435 17 H 0.195864 18 H 0.218844 19 C -0.534304 20 H 0.225195 21 H 0.210580 22 H 0.228510 23 C -0.378497 24 H 0.207127 25 H 0.217411 26 C -0.427809 27 H 0.195947 28 H 0.197740 29 C -0.579565 30 H 0.193925 31 H 0.191821 32 H 0.196241 33 C 0.892693 34 O -0.775888 35 O -0.783211 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.6729 Y 3.1928 Z 2.6341 Tot 7.0224 Quadrupole Moments (Debye-Ang) XX -77.3021 XY 9.1254 YY -83.5898 XZ 5.7868 YZ 5.6591 ZZ -84.7153 Traceless Quadrupole Moments (Debye-Ang) QXX 13.7010 QYY -5.1622 QZZ -8.5388 QXY 27.3763 QXZ 17.3604 QYZ 16.9772 Octapole Moments (Debye-Ang^2) XXX 67.5722 XXY -4.1591 XYY 13.0636 YYY -9.0918 XXZ 23.1543 XYZ 10.5295 YYZ 23.5962 XZZ -3.0963 YZZ -1.8328 ZZZ 19.2293 Traceless Octapole Moments (Debye-Ang^2) XXX 315.7282 YYY -0.6242 ZZZ -305.3786 XXY -17.1353 XXZ 149.3744 XYY -36.6648 XYZ 157.9423 XZZ -279.0634 YYZ 156.0042 YZZ 17.7594 Hexadecapole Moments (Debye-Ang^3) XXXX -6464.9828 XXXY -52.3161 XXYY -1223.5728 XYYY -79.8245 YYYY -850.7983 XXXZ 76.2744 XXYZ 49.0613 XYYZ 34.2102 YYYZ 76.3781 XXZZ -1122.9273 XYZZ -21.0120 YYZZ -168.1522 XZZZ 26.2544 YZZZ 35.9144 ZZZZ -244.7292 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 901.9382 XXXY 1398.6743 XXXZ 1855.5597 XXYY -434.4970 XXYZ 2744.8434 XXZZ -467.4412 XYYY -1489.7052 XYYZ 1540.9822 XYZZ 91.0309 XZZZ -3396.5419 YYYY -815.0603 YYYZ 799.9262 YYZZ 1249.5573 YZZZ -3544.7696 ZZZZ -782.1160 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:36:44 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:36:45 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 -0.0028461 0.0009939 -0.0019206 C 2 -0.0001069 0.0003702 0.0023809 H 3 -0.0000331 -0.0003946 -0.0005521 H 4 0.0000584 -0.0000280 0.0000425 N 5 0.0024485 -0.0011003 -0.0006166 H 6 -0.0004013 -0.0005595 -0.0004059 N 7 0.0007832 0.0010292 0.0003751 H 8 0.0000081 -0.0003032 0.0003656 H 9 -0.0004976 -0.0001751 0.0000257 C 10 0.0003580 -0.0000805 -0.0001282 H 11 -0.0000638 -0.0001191 -0.0001163 H 12 0.0000756 0.0001060 0.0008046 C 13 0.0001900 0.0000521 0.0000730 H 14 -0.0000254 0.0000181 -0.0003271 H 15 0.0000714 -0.0000692 0.0000574 C 16 0.0002167 -0.0000285 -0.0001961 H 17 -0.0002471 -0.0000412 -0.0000517 H 18 0.0001328 -0.0000817 -0.0001094 C 19 -0.0000202 -0.0002106 0.0002085 H 20 -0.0000084 -0.0001647 0.0000535 H 21 0.0000934 0.0000098 0.0003912 H 22 -0.0001901 -0.0003385 -0.0002356 C 23 0.0000621 0.0000938 -0.0002238 H 24 -0.0000454 0.0001410 0.0001697 H 25 0.0000813 0.0000306 -0.0001031 C 26 -0.0001476 -0.0000619 0.0001021 H 27 -0.0000258 -0.0000395 0.0000573 H 28 -0.0000090 -0.0001056 -0.0000907 C 29 0.0001083 0.0000689 -0.0000804 H 30 -0.0000547 0.0001144 0.0000918 H 31 -0.0000109 0.0000688 0.0000080 H 32 -0.0000393 0.0000323 -0.0000415 C 33 0.0000339 -0.0008351 0.0005036 O 34 -0.0003680 0.0009893 -0.0003981 O 35 0.0004188 0.0006183 -0.0001134 E(HF) = -662.4479078 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.0 Fast HF Program Wall Time: 000:00:07.0 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0028461 -0.0001069 -0.0000331 0.0000584 0.0024485 -0.0004013 2 0.0009939 0.0003702 -0.0003946 -0.0000280 -0.0011003 -0.0005595 3 -0.0019206 0.0023809 -0.0005521 0.0000425 -0.0006166 -0.0004059 7 8 9 10 11 12 1 0.0007832 0.0000081 -0.0004976 0.0003580 -0.0000638 0.0000756 2 0.0010292 -0.0003032 -0.0001751 -0.0000805 -0.0001191 0.0001060 3 0.0003751 0.0003656 0.0000257 -0.0001282 -0.0001163 0.0008046 13 14 15 16 17 18 1 0.0001900 -0.0000254 0.0000714 0.0002167 -0.0002471 0.0001328 2 0.0000521 0.0000181 -0.0000692 -0.0000285 -0.0000412 -0.0000817 3 0.0000730 -0.0003271 0.0000574 -0.0001961 -0.0000517 -0.0001094 19 20 21 22 23 24 1 -0.0000202 -0.0000084 0.0000934 -0.0001901 0.0000621 -0.0000454 2 -0.0002106 -0.0001647 0.0000098 -0.0003385 0.0000938 0.0001410 3 0.0002085 0.0000535 0.0003912 -0.0002356 -0.0002238 0.0001697 25 26 27 28 29 30 1 0.0000813 -0.0001476 -0.0000258 -0.0000090 0.0001083 -0.0000547 2 0.0000306 -0.0000619 -0.0000395 -0.0001056 0.0000689 0.0001144 3 -0.0001031 0.0001021 0.0000573 -0.0000907 -0.0000804 0.0000918 31 32 33 34 35 1 -0.0000109 -0.0000393 0.0000339 -0.0003680 0.0004188 2 0.0000688 0.0000323 -0.0008351 0.0009893 0.0006183 3 0.0000080 -0.0000415 0.0005036 -0.0003981 -0.0001134 Max gradient component = 2.846E-003 RMS gradient = 5.719E-004 Gradient time: CPU 7.51 s wall 7520.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:36:52 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:36:53 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:36:53 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.07E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:36:53 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4362192197 4.85E-004 2 -662.4479119694 7.45E-005 3 -662.4479509816 2.41E-005 4 -662.4479547925 9.92E-006 5 -662.4479552807 2.76E-006 6 -662.4479553350 1.16E-006 7 -662.4479553922 5.22E-007 8 -662.4479553456 1.92E-007 9 -662.4479553373 5.69E-008 Convergence criterion met --------------------------------------- SCF time: CPU 18.90 s wall 19057.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:37:13 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.899003 2 C 1.169959 3 H 0.363255 4 H 0.344868 5 N -0.964934 6 H 0.468517 7 N -0.913891 8 H 0.435582 9 H 0.344674 10 C -0.164811 11 H 0.224088 12 H 0.278800 13 C -0.451283 14 H 0.204065 15 H 0.265073 16 C -0.596543 17 H 0.194970 18 H 0.218574 19 C -0.533674 20 H 0.225280 21 H 0.210213 22 H 0.228526 23 C -0.379017 24 H 0.206871 25 H 0.217451 26 C -0.427692 27 H 0.196061 28 H 0.197889 29 C -0.579551 30 H 0.193925 31 H 0.191955 32 H 0.196263 33 C 0.891688 34 O -0.776343 35 O -0.781805 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.6138 Y 3.2234 Z 2.6049 Tot 6.9779 Quadrupole Moments (Debye-Ang) XX -77.5416 XY 9.2131 YY -83.4230 XZ 5.7431 YZ 5.6580 ZZ -84.6789 Traceless Quadrupole Moments (Debye-Ang) QXX 13.0186 QYY -4.6253 QZZ -8.3933 QXY 27.6392 QXZ 17.2293 QYZ 16.9741 Octapole Moments (Debye-Ang^2) XXX 65.4677 XXY -4.1641 XYY 13.0012 YYY -9.1008 XXZ 23.2245 XYZ 10.4698 YYZ 23.6636 XZZ -3.2098 YZZ -1.9495 ZZZ 19.1704 Traceless Octapole Moments (Debye-Ang^2) XXX 304.6833 YYY 0.4178 ZZZ -306.9700 XXY -16.8190 XXZ 150.1923 XYY -30.7594 XYZ 157.0464 XZZ -273.9239 YYZ 156.7778 YZZ 16.4012 Hexadecapole Moments (Debye-Ang^3) XXXX -6434.8147 XXXY -54.6367 XXYY -1219.7549 XYYY -81.5626 YYYY -857.9443 XXXZ 76.2161 XXYZ 49.7668 XYYZ 34.1996 YYYZ 78.5674 XXZZ -1117.6420 XYZZ -21.8380 YYZZ -169.6243 XZZZ 25.9002 YZZZ 37.3419 ZZZZ -246.4564 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 864.1781 XXXY 1374.8200 XXXZ 1868.4739 XXYY -441.0120 XXYZ 2745.5029 XXZZ -423.1661 XYYY -1452.3921 XYYZ 1546.2224 XYZZ 77.5721 XZZZ -3414.6962 YYYY -804.3543 YYYZ 809.5378 YYZZ 1245.3664 YZZZ -3555.0407 ZZZZ -822.2003 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:37:14 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:37:14 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0018030 0.0002306 0.0027743 C 2 -0.0015813 0.0011662 -0.0009220 H 3 0.0001215 -0.0006850 -0.0012667 H 4 0.0003876 0.0016582 0.0017378 N 5 -0.0002755 -0.0012268 -0.0012472 H 6 -0.0006147 -0.0003767 -0.0000991 N 7 0.0003692 -0.0011077 -0.0001827 H 8 -0.0003052 0.0000086 -0.0003898 H 9 -0.0005484 0.0002393 -0.0003735 C 10 0.0002110 -0.0000424 0.0000872 H 11 0.0001562 0.0000600 -0.0000046 H 12 0.0000679 -0.0000766 0.0000312 C 13 0.0004426 0.0003987 -0.0000731 H 14 -0.0000097 0.0002358 0.0006095 H 15 -0.0007744 -0.0004423 -0.0001795 C 16 -0.0004199 -0.0002337 0.0004006 H 17 0.0012209 0.0005645 0.0002758 H 18 -0.0002156 -0.0002893 0.0001229 C 19 -0.0002256 0.0007523 -0.0001753 H 20 -0.0000242 0.0000632 0.0002461 H 21 0.0000342 -0.0002533 -0.0012520 H 22 0.0002324 0.0001370 -0.0001357 C 23 -0.0006322 -0.0001905 0.0003943 H 24 0.0000364 0.0000226 -0.0001161 H 25 0.0000388 -0.0000819 0.0000973 C 26 -0.0000338 0.0001871 -0.0000540 H 27 -0.0000942 0.0000226 0.0000567 H 28 -0.0001350 -0.0001279 -0.0001231 C 29 0.0000921 -0.0000711 -0.0001021 H 30 0.0000578 0.0000887 0.0000677 H 31 0.0002267 0.0000251 -0.0000344 H 32 0.0000772 -0.0000168 0.0000101 C 33 0.0004370 -0.0004334 -0.0006560 O 34 0.0005344 -0.0005785 0.0003685 O 35 -0.0006573 0.0003735 0.0001070 E(HF) = -662.4479553 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.0 Fast HF Program Wall Time: 000:00:07.0 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0018030 -0.0015813 0.0001215 0.0003876 -0.0002755 -0.0006147 2 0.0002306 0.0011662 -0.0006850 0.0016582 -0.0012268 -0.0003767 3 0.0027743 -0.0009220 -0.0012667 0.0017378 -0.0012472 -0.0000991 7 8 9 10 11 12 1 0.0003692 -0.0003052 -0.0005484 0.0002110 0.0001562 0.0000679 2 -0.0011077 0.0000086 0.0002393 -0.0000424 0.0000600 -0.0000766 3 -0.0001827 -0.0003898 -0.0003735 0.0000872 -0.0000046 0.0000312 13 14 15 16 17 18 1 0.0004426 -0.0000097 -0.0007744 -0.0004199 0.0012209 -0.0002156 2 0.0003987 0.0002358 -0.0004423 -0.0002337 0.0005645 -0.0002893 3 -0.0000731 0.0006095 -0.0001795 0.0004006 0.0002758 0.0001229 19 20 21 22 23 24 1 -0.0002256 -0.0000242 0.0000342 0.0002324 -0.0006322 0.0000364 2 0.0007523 0.0000632 -0.0002533 0.0001370 -0.0001905 0.0000226 3 -0.0001753 0.0002461 -0.0012520 -0.0001357 0.0003943 -0.0001161 25 26 27 28 29 30 1 0.0000388 -0.0000338 -0.0000942 -0.0001350 0.0000921 0.0000578 2 -0.0000819 0.0001871 0.0000226 -0.0001279 -0.0000711 0.0000887 3 0.0000973 -0.0000540 0.0000567 -0.0001231 -0.0001021 0.0000677 31 32 33 34 35 1 0.0002267 0.0000772 0.0004370 0.0005344 -0.0006573 2 0.0000251 -0.0000168 -0.0004334 -0.0005785 0.0003735 3 -0.0000344 0.0000101 -0.0006560 0.0003685 0.0001070 Max gradient component = 2.774E-003 RMS gradient = 6.100E-004 Gradient time: CPU 7.51 s wall 7510.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:37:22 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:37:22 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:37:23 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.07E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:37:23 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4542023957 4.24E-004 2 -662.4479656405 6.92E-005 3 -662.4480011493 2.00E-005 4 -662.4480044000 7.64E-006 5 -662.4480046443 1.84E-006 6 -662.4480047114 7.76E-007 7 -662.4480047521 3.01E-007 8 -662.4480047504 1.43E-007 9 -662.4480047486 4.02E-008 Convergence criterion met --------------------------------------- SCF time: CPU 18.65 s wall 18857.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:37:43 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898661 2 C 1.169500 3 H 0.363497 4 H 0.344756 5 N -0.963276 6 H 0.467467 7 N -0.914471 8 H 0.436549 9 H 0.344628 10 C -0.165576 11 H 0.224181 12 H 0.278756 13 C -0.453285 14 H 0.204688 15 H 0.267030 16 C -0.597948 17 H 0.195640 18 H 0.218671 19 C -0.533732 20 H 0.225325 21 H 0.210735 22 H 0.228711 23 C -0.379266 24 H 0.206766 25 H 0.217420 26 C -0.427509 27 H 0.196035 28 H 0.197908 29 C -0.579667 30 H 0.193929 31 H 0.191912 32 H 0.196244 33 C 0.891440 34 O -0.777131 35 O -0.781265 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.5932 Y 3.2123 Z 2.6051 Tot 6.9562 Quadrupole Moments (Debye-Ang) XX -77.6548 XY 9.1912 YY -83.3876 XZ 5.7703 YZ 5.6095 ZZ -84.6123 Traceless Quadrupole Moments (Debye-Ang) QXX 12.6903 QYY -4.5080 QZZ -8.1823 QXY 27.5735 QXZ 17.3108 QYZ 16.8285 Octapole Moments (Debye-Ang^2) XXX 64.4910 XXY -4.4733 XYY 12.7858 YYY -10.0604 XXZ 23.3696 XYZ 10.4932 YYZ 23.7327 XZZ -3.2018 YZZ -2.0067 ZZZ 19.3890 Traceless Octapole Moments (Debye-Ang^2) XXX 300.6895 YYY -2.0415 ZZZ -307.5872 XXY -17.4788 XXZ 151.0705 XYY -30.4376 XYZ 157.3986 XZZ -270.2519 YYZ 156.5167 YZZ 19.5202 Hexadecapole Moments (Debye-Ang^3) XXXX -6395.8999 XXXY -60.3167 XXYY -1214.9140 XYYY -85.8125 YYYY -867.3899 XXXZ 79.4958 XXYZ 50.7343 XYYZ 35.1249 YYYZ 81.0049 XXZZ -1110.7837 XYZZ -23.0251 YYZZ -171.1062 XZZZ 28.5751 YZZZ 39.3212 ZZZZ -247.3664 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 835.9164 XXXY 1278.6945 XXXZ 1903.2495 XXYY -453.6445 XXYZ 2766.0109 XXZZ -382.2720 XYYY -1398.3705 XYYZ 1540.1759 XYZZ 119.6759 XZZZ -3443.4254 YYYY -807.4095 YYYZ 822.2535 YYZZ 1261.0540 YZZZ -3588.2644 ZZZZ -878.7820 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:37:43 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:37:44 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0021592 -0.0003378 0.0014423 C 2 -0.0005786 0.0002909 -0.0015590 H 3 0.0003000 -0.0000562 0.0002658 H 4 -0.0000122 0.0002567 0.0003948 N 5 -0.0010722 0.0005416 0.0003732 H 6 -0.0005192 0.0000065 -0.0001630 N 7 -0.0003078 -0.0013309 -0.0004800 H 8 -0.0001206 0.0005138 -0.0003775 H 9 -0.0001320 0.0001305 -0.0001673 C 10 -0.0000775 0.0002517 -0.0006702 H 11 -0.0002740 -0.0002770 -0.0001058 H 12 0.0000268 0.0000019 0.0009452 C 13 -0.0000216 0.0002045 0.0008911 H 14 -0.0000060 -0.0002211 -0.0013492 H 15 0.0010482 0.0002074 0.0000241 C 16 0.0006338 -0.0002165 -0.0007489 H 17 -0.0012829 -0.0003727 -0.0003190 H 18 0.0003320 0.0002249 -0.0002536 C 19 -0.0000467 0.0002231 -0.0002568 H 20 -0.0000147 0.0000383 0.0000794 H 21 0.0000667 0.0002224 0.0016449 H 22 0.0001361 0.0001798 0.0001418 C 23 -0.0001903 -0.0000369 0.0001604 H 24 -0.0000098 -0.0000508 -0.0000961 H 25 -0.0000804 -0.0000385 0.0000980 C 26 0.0000544 0.0001553 -0.0000371 H 27 -0.0000770 0.0000445 -0.0000312 H 28 -0.0000571 -0.0000146 -0.0000159 C 29 -0.0000261 -0.0000368 -0.0000725 H 30 0.0000519 0.0000292 0.0000010 H 31 0.0000395 0.0000203 -0.0000224 H 32 0.0000843 -0.0000346 0.0000544 C 33 0.0000335 -0.0000295 -0.0003891 O 34 0.0003668 -0.0008898 0.0004569 O 35 -0.0004263 0.0004004 0.0001413 E(HF) = -662.4480048 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.0 Fast HF Program Wall Time: 000:00:07.0 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0021592 -0.0005786 0.0003000 -0.0000122 -0.0010722 -0.0005192 2 -0.0003378 0.0002909 -0.0000562 0.0002567 0.0005416 0.0000065 3 0.0014423 -0.0015590 0.0002658 0.0003948 0.0003732 -0.0001630 7 8 9 10 11 12 1 -0.0003078 -0.0001206 -0.0001320 -0.0000775 -0.0002740 0.0000268 2 -0.0013309 0.0005138 0.0001305 0.0002517 -0.0002770 0.0000019 3 -0.0004800 -0.0003775 -0.0001673 -0.0006702 -0.0001058 0.0009452 13 14 15 16 17 18 1 -0.0000216 -0.0000060 0.0010482 0.0006338 -0.0012829 0.0003320 2 0.0002045 -0.0002211 0.0002074 -0.0002165 -0.0003727 0.0002249 3 0.0008911 -0.0013492 0.0000241 -0.0007489 -0.0003190 -0.0002536 19 20 21 22 23 24 1 -0.0000467 -0.0000147 0.0000667 0.0001361 -0.0001903 -0.0000098 2 0.0002231 0.0000383 0.0002224 0.0001798 -0.0000369 -0.0000508 3 -0.0002568 0.0000794 0.0016449 0.0001418 0.0001604 -0.0000961 25 26 27 28 29 30 1 -0.0000804 0.0000544 -0.0000770 -0.0000571 -0.0000261 0.0000519 2 -0.0000385 0.0001553 0.0000445 -0.0000146 -0.0000368 0.0000292 3 0.0000980 -0.0000371 -0.0000312 -0.0000159 -0.0000725 0.0000010 31 32 33 34 35 1 0.0000395 0.0000843 0.0000335 0.0003668 -0.0004263 2 0.0000203 -0.0000346 -0.0000295 -0.0008898 0.0004004 3 -0.0000224 0.0000544 -0.0003891 0.0004569 0.0001413 Max gradient component = 2.159E-003 RMS gradient = 5.151E-004 Gradient time: CPU 7.51 s wall 7510.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:37:51 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:37:52 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:37:52 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.09E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:37:52 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4504305291 6.95E-004 2 -662.4480008827 1.01E-004 3 -662.4480758327 3.11E-005 4 -662.4480834368 1.20E-005 5 -662.4480842014 3.37E-006 6 -662.4480843516 1.63E-006 7 -662.4480844241 5.81E-007 8 -662.4480844528 2.35E-007 9 -662.4480844331 7.64E-008 Convergence criterion met --------------------------------------- SCF time: CPU 19.28 s wall 19428.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:38:13 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.899737 2 C 1.172864 3 H 0.363484 4 H 0.344290 5 N -0.962819 6 H 0.465711 7 N -0.916169 8 H 0.438274 9 H 0.344440 10 C -0.166516 11 H 0.224533 12 H 0.279140 13 C -0.453969 14 H 0.203625 15 H 0.268370 16 C -0.597337 17 H 0.195085 18 H 0.218632 19 C -0.533751 20 H 0.225366 21 H 0.210974 22 H 0.229089 23 C -0.379632 24 H 0.206938 25 H 0.217174 26 C -0.427055 27 H 0.195971 28 H 0.197914 29 C -0.579901 30 H 0.193965 31 H 0.191830 32 H 0.196218 33 C 0.891911 34 O -0.778620 35 O -0.780292 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.5701 Y 3.1924 Z 2.6372 Tot 6.9406 Quadrupole Moments (Debye-Ang) XX -77.7040 XY 9.2403 YY -83.2803 XZ 5.8704 YZ 5.5200 ZZ -84.6344 Traceless Quadrupole Moments (Debye-Ang) QXX 12.5067 QYY -4.2222 QZZ -8.2845 QXY 27.7208 QXZ 17.6111 QYZ 16.5601 Octapole Moments (Debye-Ang^2) XXX 62.9796 XXY -4.5085 XYY 12.5868 YYY -10.8483 XXZ 23.5056 XYZ 10.7266 YYZ 24.0165 XZZ -3.5237 YZZ -2.1739 ZZZ 19.6122 Traceless Octapole Moments (Debye-Ang^2) XXX 296.3097 YYY -4.9484 ZZZ -310.0255 XXY -15.0348 XXZ 151.1804 XYY -27.3267 XYZ 160.8985 XZZ -268.9829 YYZ 158.8451 YZZ 19.9832 Hexadecapole Moments (Debye-Ang^3) XXXX -6332.9400 XXXY -70.7969 XXYY -1207.5072 XYYY -93.5450 YYYY -882.3249 XXXZ 81.8679 XXYZ 52.2024 XYYZ 36.3329 YYYZ 83.8310 XXZZ -1101.0813 XYZZ -25.9783 YYZZ -173.9623 XZZZ 30.3683 YZZZ 41.0640 ZZZZ -249.1583 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 913.1445 XXXY 1130.7394 XXXZ 1910.5161 XXYY -496.9849 XXYZ 2825.7544 XXZZ -416.1597 XYYY -1257.8189 XYYZ 1586.4202 XYZZ 127.0795 XZZZ -3496.9363 YYYY -768.3466 YYYZ 835.7482 YYZZ 1265.3315 YZZZ -3661.5026 ZZZZ -849.1718 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:38:13 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:38:14 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 -0.0016036 0.0002423 -0.0024714 C 2 0.0018673 -0.0015100 0.0010064 H 3 -0.0000252 0.0004059 0.0011515 H 4 -0.0002731 -0.0011620 -0.0011480 N 5 0.0001551 0.0011137 0.0011686 H 6 -0.0002438 0.0000294 -0.0002136 N 7 -0.0012136 -0.0001196 -0.0004731 H 8 0.0005563 0.0013407 0.0004271 H 9 0.0010118 -0.0004293 0.0007178 C 10 -0.0001087 0.0007141 -0.0002968 H 11 0.0000507 0.0000067 -0.0000630 H 12 0.0001034 -0.0000767 -0.0000115 C 13 0.0000155 0.0001748 0.0006398 H 14 -0.0000894 0.0000897 -0.0000761 H 15 -0.0006310 -0.0001747 -0.0000235 C 16 0.0005887 -0.0003260 -0.0009071 H 17 0.0000167 -0.0002111 -0.0000626 H 18 0.0002096 -0.0000692 -0.0001494 C 19 0.0002154 -0.0008707 -0.0000542 H 20 0.0000077 -0.0001922 -0.0001671 H 21 0.0001656 -0.0000763 0.0007813 H 22 -0.0002813 -0.0001609 0.0003072 C 23 0.0007762 0.0002671 -0.0005593 H 24 -0.0001199 -0.0000147 0.0001612 H 25 -0.0001713 0.0001317 -0.0000899 C 26 0.0001025 -0.0000740 0.0000785 H 27 0.0000083 -0.0000445 -0.0000702 H 28 0.0001434 0.0000973 0.0001028 C 29 -0.0002054 0.0001153 -0.0000168 H 30 -0.0000647 0.0000061 -0.0000424 H 31 -0.0003733 0.0000033 0.0000295 H 32 -0.0000134 -0.0000008 0.0000586 C 33 -0.0007781 0.0002404 0.0007606 O 34 -0.0002990 0.0000683 -0.0003175 O 35 0.0005007 0.0004658 -0.0001769 E(HF) = -662.4480844 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.0 Fast HF Program Wall Time: 000:00:07.0 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0016036 0.0018673 -0.0000252 -0.0002731 0.0001551 -0.0002438 2 0.0002423 -0.0015100 0.0004059 -0.0011620 0.0011137 0.0000294 3 -0.0024714 0.0010064 0.0011515 -0.0011480 0.0011686 -0.0002136 7 8 9 10 11 12 1 -0.0012136 0.0005563 0.0010118 -0.0001087 0.0000507 0.0001034 2 -0.0001196 0.0013407 -0.0004293 0.0007141 0.0000067 -0.0000767 3 -0.0004731 0.0004271 0.0007178 -0.0002968 -0.0000630 -0.0000115 13 14 15 16 17 18 1 0.0000155 -0.0000894 -0.0006310 0.0005887 0.0000167 0.0002096 2 0.0001748 0.0000897 -0.0001747 -0.0003260 -0.0002111 -0.0000692 3 0.0006398 -0.0000761 -0.0000235 -0.0009071 -0.0000626 -0.0001494 19 20 21 22 23 24 1 0.0002154 0.0000077 0.0001656 -0.0002813 0.0007762 -0.0001199 2 -0.0008707 -0.0001922 -0.0000763 -0.0001609 0.0002671 -0.0000147 3 -0.0000542 -0.0001671 0.0007813 0.0003072 -0.0005593 0.0001612 25 26 27 28 29 30 1 -0.0001713 0.0001025 0.0000083 0.0001434 -0.0002054 -0.0000647 2 0.0001317 -0.0000740 -0.0000445 0.0000973 0.0001153 0.0000061 3 -0.0000899 0.0000785 -0.0000702 0.0001028 -0.0000168 -0.0000424 31 32 33 34 35 1 -0.0003733 -0.0000134 -0.0007781 -0.0002990 0.0005007 2 0.0000033 -0.0000008 0.0002404 0.0000683 0.0004658 3 0.0000295 0.0000586 0.0007606 -0.0003175 -0.0001769 Max gradient component = 2.471E-003 RMS gradient = 5.867E-004 Gradient time: CPU 7.54 s wall 7530.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:38:21 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:38:22 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:38:22 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.09E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:38:22 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4468029853 7.07E-004 2 -662.4481132945 9.80E-005 3 -662.4481829021 3.39E-005 4 -662.4481900772 1.78E-005 5 -662.4481913563 4.23E-006 6 -662.4481915280 1.86E-006 7 -662.4481915972 7.09E-007 8 -662.4481916361 2.59E-007 9 -662.4481915874 7.24E-008 Convergence criterion met --------------------------------------- SCF time: CPU 19.47 s wall 19778.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:38:43 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898957 2 C 1.173971 3 H 0.363527 4 H 0.344500 5 N -0.962086 6 H 0.463778 7 N -0.917057 8 H 0.440235 9 H 0.344173 10 C -0.167239 11 H 0.224249 12 H 0.278727 13 C -0.455551 14 H 0.203126 15 H 0.271034 16 C -0.596738 17 H 0.194385 18 H 0.218262 19 C -0.533354 20 H 0.225212 21 H 0.210699 22 H 0.229059 23 C -0.379881 24 H 0.206990 25 H 0.217011 26 C -0.426904 27 H 0.196024 28 H 0.198045 29 C -0.579888 30 H 0.193987 31 H 0.191894 32 H 0.196215 33 C 0.891485 34 O -0.779819 35 O -0.779114 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.4858 Y 3.1993 Z 2.6456 Tot 6.8796 Quadrupole Moments (Debye-Ang) XX -77.9822 XY 9.3013 YY -83.0630 XZ 5.9273 YZ 5.4629 ZZ -84.6340 Traceless Quadrupole Moments (Debye-Ang) QXX 11.7325 QYY -3.5097 QZZ -8.2227 QXY 27.9040 QXZ 17.7820 QYZ 16.3887 Octapole Moments (Debye-Ang^2) XXX 60.0385 XXY -4.5315 XYY 12.3598 YYY -11.1509 XXZ 23.7384 XYZ 10.8512 YYZ 24.3631 XZZ -3.8383 YZZ -2.4137 ZZZ 19.9112 Traceless Octapole Moments (Debye-Ang^2) XXX 283.5379 YYY -4.3983 ZZZ -313.4461 XXY -13.6842 XXZ 152.0373 XYY -20.2832 XYZ 162.7675 XZZ -263.2547 YYZ 161.4088 YZZ 18.0825 Hexadecapole Moments (Debye-Ang^3) XXXX -6257.7529 XXXY -78.2112 XXYY -1197.8976 XYYY -98.8964 YYYY -898.1537 XXXZ 84.9107 XXYZ 53.8191 XYYZ 37.6205 YYYZ 88.0501 XXZZ -1088.6017 XYZZ -28.4300 YYZZ -177.4359 XZZZ 32.5789 YZZZ 43.9241 ZZZZ -252.3731 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 893.2914 XXXY 1037.0197 XXXZ 1935.6693 XXYY -521.6092 XXYZ 2877.9709 XXZZ -371.6822 XYYY -1134.9293 XYYZ 1623.5047 XYZZ 97.9097 XZZZ -3559.1740 YYYY -717.6368 YYYZ 926.1467 YYZZ 1239.2460 YZZZ -3804.1176 ZZZZ -867.5638 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:38:43 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:38:44 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 -0.0010177 0.0002382 -0.0010393 C 2 0.0000602 -0.0000487 0.0011506 H 3 0.0002323 0.0003566 0.0007183 H 4 -0.0002281 -0.0008827 -0.0009660 N 5 0.0009357 0.0002177 0.0005717 H 6 0.0000536 -0.0001082 -0.0000783 N 7 -0.0014505 -0.0009839 -0.0004577 H 8 0.0003712 0.0015672 -0.0000302 H 9 0.0008125 -0.0003730 0.0003112 C 10 0.0000454 0.0003546 -0.0003925 H 11 0.0003581 0.0001537 -0.0000224 H 12 0.0000471 0.0000394 0.0000761 C 13 -0.0001140 -0.0000500 0.0005755 H 14 0.0000183 -0.0000210 -0.0001907 H 15 -0.0005054 -0.0001845 -0.0000623 C 16 0.0003426 0.0000691 -0.0003263 H 17 0.0004435 0.0000106 0.0000013 H 18 -0.0000036 -0.0004567 0.0001472 C 19 0.0001443 -0.0004562 0.0000756 H 20 -0.0000065 -0.0001401 -0.0000205 H 21 0.0000316 -0.0000451 0.0000650 H 22 -0.0002244 -0.0001573 0.0000487 C 23 0.0002930 0.0001063 -0.0002959 H 24 -0.0000589 0.0000488 0.0001287 H 25 -0.0000584 0.0001048 -0.0001040 C 26 0.0000267 -0.0001801 0.0000014 H 27 0.0000550 -0.0000923 0.0000046 H 28 0.0001101 0.0000248 0.0000380 C 29 -0.0000864 0.0001708 -0.0000269 H 30 -0.0001296 0.0000640 0.0000018 H 31 -0.0003030 -0.0000684 0.0000415 H 32 -0.0000867 0.0000863 -0.0000154 C 33 -0.0005885 -0.0002438 0.0005331 O 34 0.0000999 0.0002664 -0.0002887 O 35 0.0003808 0.0006129 -0.0001731 E(HF) = -662.4481916 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.3 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0010177 0.0000602 0.0002323 -0.0002281 0.0009357 0.0000536 2 0.0002382 -0.0000487 0.0003566 -0.0008827 0.0002177 -0.0001082 3 -0.0010393 0.0011506 0.0007183 -0.0009660 0.0005717 -0.0000783 7 8 9 10 11 12 1 -0.0014505 0.0003712 0.0008125 0.0000454 0.0003581 0.0000471 2 -0.0009839 0.0015672 -0.0003730 0.0003546 0.0001537 0.0000394 3 -0.0004577 -0.0000302 0.0003112 -0.0003925 -0.0000224 0.0000761 13 14 15 16 17 18 1 -0.0001140 0.0000183 -0.0005054 0.0003426 0.0004435 -0.0000036 2 -0.0000500 -0.0000210 -0.0001845 0.0000691 0.0000106 -0.0004567 3 0.0005755 -0.0001907 -0.0000623 -0.0003263 0.0000013 0.0001472 19 20 21 22 23 24 1 0.0001443 -0.0000065 0.0000316 -0.0002244 0.0002930 -0.0000589 2 -0.0004562 -0.0001401 -0.0000451 -0.0001573 0.0001063 0.0000488 3 0.0000756 -0.0000205 0.0000650 0.0000487 -0.0002959 0.0001287 25 26 27 28 29 30 1 -0.0000584 0.0000267 0.0000550 0.0001101 -0.0000864 -0.0001296 2 0.0001048 -0.0001801 -0.0000923 0.0000248 0.0001708 0.0000640 3 -0.0001040 0.0000014 0.0000046 0.0000380 -0.0000269 0.0000018 31 32 33 34 35 1 -0.0003030 -0.0000867 -0.0005885 0.0000999 0.0003808 2 -0.0000684 0.0000863 -0.0002438 0.0002664 0.0006129 3 0.0000415 -0.0000154 0.0005331 -0.0002887 -0.0001731 Max gradient component = 1.567E-003 RMS gradient = 4.139E-004 Gradient time: CPU 7.63 s wall 7821.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:38:52 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:38:52 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:38:53 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.06E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:38:53 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4482462888 9.11E-004 2 -662.4482036439 1.31E-004 3 -662.4483244147 5.25E-005 4 -662.4483385059 2.71E-005 5 -662.4483420225 6.27E-006 6 -662.4483423403 2.78E-006 7 -662.4483424722 9.85E-007 8 -662.4483424900 3.17E-007 9 -662.4483424852 9.46E-008 Convergence criterion met --------------------------------------- SCF time: CPU 20.42 s wall 20719.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:39:15 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898149 2 C 1.176637 3 H 0.363732 4 H 0.344933 5 N -0.960674 6 H 0.460839 7 N -0.917658 8 H 0.441822 9 H 0.344786 10 C -0.167901 11 H 0.224258 12 H 0.277443 13 C -0.458488 14 H 0.202023 15 H 0.275502 16 C -0.596057 17 H 0.193424 18 H 0.218190 19 C -0.532954 20 H 0.224763 21 H 0.210129 22 H 0.228843 23 C -0.380144 24 H 0.206641 25 H 0.216911 26 C -0.426950 27 H 0.196090 28 H 0.198283 29 C -0.579852 30 H 0.193987 31 H 0.192058 32 H 0.196157 33 C 0.891221 34 O -0.781004 35 O -0.778841 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.3569 Y 3.2523 Z 2.6685 Tot 6.8114 Quadrupole Moments (Debye-Ang) XX -78.4421 XY 9.3155 YY -82.7274 XZ 5.9628 YZ 5.5019 ZZ -84.6768 Traceless Quadrupole Moments (Debye-Ang) QXX 10.5201 QYY -2.3360 QZZ -8.1842 QXY 27.9466 QXZ 17.8884 QYZ 16.5058 Octapole Moments (Debye-Ang^2) XXX 55.7220 XXY -4.5055 XYY 11.7522 YYY -10.7005 XXZ 24.0304 XYZ 10.9867 YYZ 24.9966 XZZ -4.2585 YZZ -2.7832 ZZZ 20.6099 Traceless Octapole Moments (Debye-Ang^2) XXX 266.8883 YYY 1.3947 ZZZ -317.5836 XXY -13.6149 XXZ 151.5453 XYY -13.3639 XYZ 164.8000 XZZ -253.5244 YYZ 166.0384 YZZ 12.2201 Hexadecapole Moments (Debye-Ang^3) XXXX -6136.5462 XXXY -87.3141 XXYY -1181.2369 XYYY -105.8466 YYYY -917.8760 XXXZ 88.9634 XXYZ 55.7678 XYYZ 39.2990 YYYZ 93.7248 XXZZ -1068.0396 XYZZ -31.5252 YYZZ -182.4958 XZZZ 35.4846 YZZZ 47.8838 ZZZZ -257.6675 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 805.9815 XXXY 942.8868 XXXZ 1972.5443 XXYY -545.3081 XXYZ 2908.2317 XXZZ -260.6735 XYYY -1003.0264 XYYZ 1670.1874 XYZZ 60.1396 XZZZ -3642.7318 YYYY -612.9045 YYYZ 998.9363 YYZZ 1158.2126 YZZZ -3907.1680 ZZZZ -897.5391 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:39:15 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:39:16 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0006846 -0.0008455 0.0007207 C 2 -0.0011301 0.0014360 -0.0001210 H 3 0.0003005 0.0004061 0.0001244 H 4 0.0000175 0.0004413 0.0004025 N 5 0.0001082 -0.0008056 -0.0004947 H 6 0.0001658 -0.0001061 0.0000696 N 7 -0.0013335 -0.0015388 -0.0005779 H 8 -0.0002571 0.0011314 -0.0008484 H 9 0.0009873 -0.0003611 0.0006356 C 10 0.0000467 -0.0001601 0.0000346 H 11 0.0004506 0.0002123 0.0001234 H 12 -0.0001029 0.0002348 -0.0002498 C 13 0.0002362 -0.0001062 -0.0003113 H 14 0.0002273 -0.0000193 0.0004857 H 15 -0.0004765 -0.0002549 -0.0002450 C 16 -0.0002951 0.0001862 0.0003289 H 17 0.0005839 0.0002251 0.0002022 H 18 -0.0000114 -0.0002313 0.0002153 C 19 -0.0000987 0.0004673 0.0000073 H 20 -0.0000630 0.0000799 0.0002753 H 21 -0.0001267 0.0000560 -0.0006101 H 22 0.0001238 0.0001644 -0.0002534 C 23 -0.0005144 -0.0001157 0.0005649 H 24 0.0000754 -0.0000107 -0.0001612 H 25 0.0000622 -0.0000265 -0.0000308 C 26 -0.0000205 -0.0001869 -0.0002020 H 27 0.0000559 0.0000071 0.0000366 H 28 -0.0001078 0.0000915 0.0000539 C 29 0.0001106 0.0000756 0.0000581 H 30 -0.0000576 -0.0001085 -0.0001245 H 31 0.0001773 -0.0000067 -0.0000443 H 32 -0.0001323 0.0000846 -0.0000619 C 33 0.0007093 -0.0004582 -0.0005470 O 34 -0.0005179 0.0004942 0.0004274 O 35 0.0001227 -0.0004517 0.0001169 E(HF) = -662.4483425 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.0 Fast HF Program Wall Time: 000:00:07.0 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0006846 -0.0011301 0.0003005 0.0000175 0.0001082 0.0001658 2 -0.0008455 0.0014360 0.0004061 0.0004413 -0.0008056 -0.0001061 3 0.0007207 -0.0001210 0.0001244 0.0004025 -0.0004947 0.0000696 7 8 9 10 11 12 1 -0.0013335 -0.0002571 0.0009873 0.0000467 0.0004506 -0.0001029 2 -0.0015388 0.0011314 -0.0003611 -0.0001601 0.0002123 0.0002348 3 -0.0005779 -0.0008484 0.0006356 0.0000346 0.0001234 -0.0002498 13 14 15 16 17 18 1 0.0002362 0.0002273 -0.0004765 -0.0002951 0.0005839 -0.0000114 2 -0.0001062 -0.0000193 -0.0002549 0.0001862 0.0002251 -0.0002313 3 -0.0003113 0.0004857 -0.0002450 0.0003289 0.0002022 0.0002153 19 20 21 22 23 24 1 -0.0000987 -0.0000630 -0.0001267 0.0001238 -0.0005144 0.0000754 2 0.0004673 0.0000799 0.0000560 0.0001644 -0.0001157 -0.0000107 3 0.0000073 0.0002753 -0.0006101 -0.0002534 0.0005649 -0.0001612 25 26 27 28 29 30 1 0.0000622 -0.0000205 0.0000559 -0.0001078 0.0001106 -0.0000576 2 -0.0000265 -0.0001869 0.0000071 0.0000915 0.0000756 -0.0001085 3 -0.0000308 -0.0002020 0.0000366 0.0000539 0.0000581 -0.0001245 31 32 33 34 35 1 0.0001773 -0.0001323 0.0007093 -0.0005179 0.0001227 2 -0.0000067 0.0000846 -0.0004582 0.0004942 -0.0004517 3 -0.0000443 -0.0000619 -0.0005470 0.0004274 0.0001169 Max gradient component = 1.539E-003 RMS gradient = 4.395E-004 Gradient time: CPU 7.55 s wall 7560.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:39:23 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:39:24 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:39:24 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.07E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:39:24 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4429146687 1.05E-003 2 -662.4482849228 1.46E-004 3 -662.4484422464 5.23E-005 4 -662.4484602910 2.82E-005 5 -662.4484638612 6.92E-006 6 -662.4484642998 3.25E-006 7 -662.4484644875 1.16E-006 8 -662.4484645365 3.72E-007 9 -662.4484644459 1.15E-007 10 -662.4484644258 3.85E-008 Convergence criterion met --------------------------------------- SCF time: CPU 22.09 s wall 26277.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:39:52 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.897085 2 C 1.178070 3 H 0.363822 4 H 0.345028 5 N -0.958680 6 H 0.457976 7 N -0.918497 8 H 0.443658 9 H 0.345568 10 C -0.169314 11 H 0.224383 12 H 0.276407 13 C -0.461631 14 H 0.201247 15 H 0.279114 16 C -0.595385 17 H 0.192511 18 H 0.217816 19 C -0.532995 20 H 0.224411 21 H 0.210042 22 H 0.229115 23 C -0.380064 24 H 0.206737 25 H 0.216683 26 C -0.426988 27 H 0.196017 28 H 0.198350 29 C -0.579776 30 H 0.193937 31 H 0.192125 32 H 0.196139 33 C 0.890412 34 O -0.781560 35 O -0.777592 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.2400 Y 3.2699 Z 2.7343 Tot 6.7547 Quadrupole Moments (Debye-Ang) XX -78.8781 XY 9.2671 YY -82.5163 XZ 6.0540 YZ 5.4120 ZZ -84.7418 Traceless Quadrupole Moments (Debye-Ang) QXX 9.5018 QYY -1.4126 QZZ -8.0892 QXY 27.8014 QXZ 18.1619 QYZ 16.2360 Octapole Moments (Debye-Ang^2) XXX 51.7735 XXY -4.7953 XYY 11.0432 YYY -10.8987 XXZ 24.2725 XYZ 11.1989 YYZ 25.7339 XZZ -4.6684 YZZ -2.9825 ZZZ 21.6236 Traceless Octapole Moments (Debye-Ang^2) XXX 253.2683 YYY 4.6080 ZZZ -320.3153 XXY -15.8996 XXZ 149.1973 XYY -8.7973 XYZ 167.9833 XZZ -244.4710 YYZ 171.1180 YZZ 11.2917 Hexadecapole Moments (Debye-Ang^3) XXXX -6018.4876 XXXY -99.0344 XXYY -1166.4613 XYYY -114.4713 YYYY -941.2184 XXXZ 92.5600 XXYZ 58.0139 XYYZ 41.0959 YYYZ 99.1912 XXZZ -1048.8923 XYZZ -34.9878 YYZZ -188.1497 XZZZ 38.7060 YZZZ 51.6067 ZZZZ -264.4204 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 824.3116 XXXY 783.5952 XXXZ 1962.5113 XXYY -626.7715 XXYZ 2968.3795 XXZZ -197.5402 XYYY -837.2791 XYYZ 1729.6433 XYZZ 53.6839 XZZZ -3692.1547 YYYY -483.4872 YYYZ 1045.8502 YYZZ 1110.2587 YZZZ -4014.2297 ZZZZ -912.7185 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:39:52 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:39:53 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0013716 -0.0009813 0.0017391 C 2 -0.0020598 0.0020331 -0.0003768 H 3 0.0005581 0.0004964 0.0001357 H 4 0.0001909 0.0008706 0.0008005 N 5 -0.0004847 -0.0009929 -0.0009658 H 6 0.0002900 -0.0002137 0.0002621 N 7 -0.0012600 -0.0019771 -0.0008806 H 8 -0.0000310 0.0009464 -0.0007661 H 9 0.0005359 -0.0001532 0.0000082 C 10 0.0002133 -0.0001913 0.0000822 H 11 0.0008593 0.0002773 0.0002355 H 12 -0.0000836 0.0002312 -0.0004749 C 13 0.0002991 -0.0002159 0.0000831 H 14 0.0000854 -0.0001111 0.0001993 H 15 -0.0007009 -0.0002547 -0.0001241 C 16 -0.0005171 0.0002413 0.0002311 H 17 0.0011158 0.0004870 0.0002331 H 18 -0.0002525 -0.0008307 0.0004131 C 19 -0.0003877 0.0002962 0.0000755 H 20 0.0000262 -0.0000114 0.0003204 H 21 -0.0000693 0.0000306 -0.0008373 H 22 0.0000651 0.0002173 -0.0001489 C 23 -0.0006120 -0.0001954 0.0003679 H 24 0.0000097 -0.0000142 -0.0000927 H 25 0.0000655 0.0000218 -0.0000478 C 26 -0.0000256 -0.0000313 -0.0001865 H 27 0.0000298 -0.0000183 0.0000970 H 28 -0.0000884 0.0001005 0.0000213 C 29 0.0000624 -0.0000246 0.0001220 H 30 -0.0000190 -0.0000694 -0.0000793 H 31 0.0001937 -0.0000306 -0.0000504 H 32 -0.0000979 0.0001359 -0.0001613 C 33 0.0000979 -0.0004970 -0.0003452 O 34 0.0012680 -0.0005331 0.0000904 O 35 -0.0006484 0.0009616 0.0000202 E(HF) = -662.4484644 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.2 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0013716 -0.0020598 0.0005581 0.0001909 -0.0004847 0.0002900 2 -0.0009813 0.0020331 0.0004964 0.0008706 -0.0009929 -0.0002137 3 0.0017391 -0.0003768 0.0001357 0.0008005 -0.0009658 0.0002621 7 8 9 10 11 12 1 -0.0012600 -0.0000310 0.0005359 0.0002133 0.0008593 -0.0000836 2 -0.0019771 0.0009464 -0.0001532 -0.0001913 0.0002773 0.0002312 3 -0.0008806 -0.0007661 0.0000082 0.0000822 0.0002355 -0.0004749 13 14 15 16 17 18 1 0.0002991 0.0000854 -0.0007009 -0.0005171 0.0011158 -0.0002525 2 -0.0002159 -0.0001111 -0.0002547 0.0002413 0.0004870 -0.0008307 3 0.0000831 0.0001993 -0.0001241 0.0002311 0.0002331 0.0004131 19 20 21 22 23 24 1 -0.0003877 0.0000262 -0.0000693 0.0000651 -0.0006120 0.0000097 2 0.0002962 -0.0000114 0.0000306 0.0002173 -0.0001954 -0.0000142 3 0.0000755 0.0003204 -0.0008373 -0.0001489 0.0003679 -0.0000927 25 26 27 28 29 30 1 0.0000655 -0.0000256 0.0000298 -0.0000884 0.0000624 -0.0000190 2 0.0000218 -0.0000313 -0.0000183 0.0001005 -0.0000246 -0.0000694 3 -0.0000478 -0.0001865 0.0000970 0.0000213 0.0001220 -0.0000793 31 32 33 34 35 1 0.0001937 -0.0000979 0.0000979 0.0012680 -0.0006484 2 -0.0000306 0.0001359 -0.0004970 -0.0005331 0.0009616 3 -0.0000504 -0.0001613 -0.0003452 0.0000904 0.0000202 Max gradient component = 2.060E-003 RMS gradient = 5.951E-004 Gradient time: CPU 7.59 s wall 7751.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:40:00 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:40:01 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:40:01 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.06E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:40:02 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4541467291 8.46E-004 2 -662.4484392467 1.28E-004 3 -662.4485565234 5.18E-005 4 -662.4485720475 2.70E-005 5 -662.4485761710 6.97E-006 6 -662.4485765949 3.18E-006 7 -662.4485767500 1.06E-006 8 -662.4485767880 3.59E-007 9 -662.4485767956 1.15E-007 10 -662.4485766511 4.39E-008 Convergence criterion met --------------------------------------- SCF time: CPU 21.99 s wall 33498.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:40:36 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898472 2 C 1.184852 3 H 0.363978 4 H 0.345174 5 N -0.957580 6 H 0.454741 7 N -0.919613 8 H 0.444077 9 H 0.347371 10 C -0.170396 11 H 0.225159 12 H 0.275243 13 C -0.465595 14 H 0.200644 15 H 0.282547 16 C -0.595043 17 H 0.192430 18 H 0.217987 19 C -0.533413 20 H 0.224008 21 H 0.209532 22 H 0.229258 23 C -0.379689 24 H 0.206537 25 H 0.216405 26 C -0.427159 27 H 0.195910 28 H 0.198287 29 C -0.579599 30 H 0.193690 31 H 0.192234 32 H 0.196186 33 C 0.890413 34 O -0.781817 35 O -0.778287 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 5.1351 Y 3.3105 Z 2.8543 Tot 6.7435 Quadrupole Moments (Debye-Ang) XX -79.2354 XY 9.0712 YY -82.4218 XZ 6.1498 YZ 5.4194 ZZ -84.8763 Traceless Quadrupole Moments (Debye-Ang) QXX 8.8272 QYY -0.7319 QZZ -8.0953 QXY 27.2136 QXZ 18.4494 QYZ 16.2581 Octapole Moments (Debye-Ang^2) XXX 48.4326 XXY -5.1162 XYY 9.9464 YYY -10.3611 XXZ 24.4284 XYZ 11.3962 YYZ 26.7039 XZZ -4.9124 YZZ -3.1022 ZZZ 23.2294 Traceless Octapole Moments (Debye-Ang^2) XXX 245.2901 YYY 11.7987 ZZZ -320.8152 XXY -21.0041 XXZ 143.3412 XYY -11.2043 XYZ 170.9423 XZZ -234.0858 YYZ 177.4740 YZZ 9.2054 Hexadecapole Moments (Debye-Ang^3) XXXX -5910.7455 XXXY -107.1923 XXYY -1152.2561 XYYY -121.0514 YYYY -956.5890 XXXZ 93.9860 XXYZ 59.2223 XYYZ 42.4865 YYYZ 102.2376 XXZZ -1031.0217 XYZZ -37.4917 YYZZ -192.6814 XZZZ 40.7195 YZZZ 53.8782 ZZZZ -271.9713 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 812.7977 XXXY 702.8996 XXXZ 1894.8872 XXYY -727.3119 XXYZ 3001.4454 XXZZ -85.4858 XYYY -752.3035 XYYZ 1803.2064 XYZZ 49.4039 XZZZ -3698.0935 YYYY -325.4789 YYYZ 1084.2520 YYZZ 1052.7909 YZZZ -4085.6974 ZZZZ -967.3051 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:40:37 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:40:38 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0008026 -0.0009210 0.0010678 C 2 -0.0011595 0.0011658 -0.0000317 H 3 0.0003132 0.0005191 0.0000211 H 4 0.0004002 0.0010646 0.0011242 N 5 -0.0001025 -0.0011685 -0.0012246 H 6 0.0001388 -0.0004505 0.0001818 N 7 0.0004773 -0.0001888 0.0000871 H 8 0.0002025 -0.0010177 -0.0001218 H 9 -0.0005017 0.0005716 -0.0006430 C 10 -0.0001979 -0.0006486 0.0006363 H 11 -0.0002209 0.0002466 0.0000278 H 12 0.0000998 -0.0002022 -0.0009384 C 13 -0.0006257 -0.0006605 -0.0005493 H 14 -0.0001081 -0.0002484 -0.0001713 H 15 0.0017928 0.0002879 0.0004154 C 16 -0.0006041 0.0009927 0.0012336 H 17 -0.0000248 0.0004991 -0.0000218 H 18 -0.0003731 -0.0001586 0.0003560 C 19 -0.0003991 0.0006981 0.0000024 H 20 0.0000157 0.0000920 0.0001493 H 21 -0.0000046 0.0000364 -0.0014241 H 22 0.0000889 0.0001239 -0.0000953 C 23 -0.0005898 -0.0003865 0.0001673 H 24 -0.0000265 -0.0000058 0.0000432 H 25 0.0001281 -0.0000811 0.0000181 C 26 -0.0001320 0.0004540 -0.0000687 H 27 -0.0000708 0.0000319 0.0001486 H 28 -0.0000738 -0.0000248 -0.0001722 C 29 0.0000622 -0.0003735 0.0000369 H 30 0.0000698 0.0000608 0.0001571 H 31 0.0003379 0.0000858 -0.0000999 H 32 0.0000441 -0.0000021 -0.0001755 C 33 -0.0002619 -0.0000930 -0.0000495 O 34 0.0013408 -0.0008889 -0.0000691 O 35 -0.0008379 0.0005902 -0.0000180 E(HF) = -662.4485767 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.2 Fast HF Program Wall Time: 000:00:11.5 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0008026 -0.0011595 0.0003132 0.0004002 -0.0001025 0.0001388 2 -0.0009210 0.0011658 0.0005191 0.0010646 -0.0011685 -0.0004505 3 0.0010678 -0.0000317 0.0000211 0.0011242 -0.0012246 0.0001818 7 8 9 10 11 12 1 0.0004773 0.0002025 -0.0005017 -0.0001979 -0.0002209 0.0000998 2 -0.0001888 -0.0010177 0.0005716 -0.0006486 0.0002466 -0.0002022 3 0.0000871 -0.0001218 -0.0006430 0.0006363 0.0000278 -0.0009384 13 14 15 16 17 18 1 -0.0006257 -0.0001081 0.0017928 -0.0006041 -0.0000248 -0.0003731 2 -0.0006605 -0.0002484 0.0002879 0.0009927 0.0004991 -0.0001586 3 -0.0005493 -0.0001713 0.0004154 0.0012336 -0.0000218 0.0003560 19 20 21 22 23 24 1 -0.0003991 0.0000157 -0.0000046 0.0000889 -0.0005898 -0.0000265 2 0.0006981 0.0000920 0.0000364 0.0001239 -0.0003865 -0.0000058 3 0.0000024 0.0001493 -0.0014241 -0.0000953 0.0001673 0.0000432 25 26 27 28 29 30 1 0.0001281 -0.0001320 -0.0000708 -0.0000738 0.0000622 0.0000698 2 -0.0000811 0.0004540 0.0000319 -0.0000248 -0.0003735 0.0000608 3 0.0000181 -0.0000687 0.0001486 -0.0001722 0.0000369 0.0001571 31 32 33 34 35 1 0.0003379 0.0000441 -0.0002619 0.0013408 -0.0008379 2 0.0000858 -0.0000021 -0.0000930 -0.0008889 0.0005902 3 -0.0000999 -0.0001755 -0.0000495 -0.0000691 -0.0000180 Max gradient component = 1.793E-003 RMS gradient = 5.470E-004 Gradient time: CPU 7.69 s wall 12758.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:40:50 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:40:51 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:40:51 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.07E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:40:53 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4481044081 7.30E-004 2 -662.4485241003 1.16E-004 3 -662.4486156018 5.30E-005 4 -662.4486269967 2.40E-005 5 -662.4486300570 5.67E-006 6 -662.4486303130 2.33E-006 7 -662.4486303953 8.45E-007 8 -662.4486304058 3.04E-007 9 -662.4486303886 9.06E-008 Convergence criterion met --------------------------------------- SCF time: CPU 20.92 s wall 34319.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:41:29 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.897814 2 C 1.186667 3 H 0.363748 4 H 0.345369 5 N -0.954827 6 H 0.451496 7 N -0.920806 8 H 0.445703 9 H 0.347205 10 C -0.172092 11 H 0.225293 12 H 0.274887 13 C -0.468326 14 H 0.199350 15 H 0.285569 16 C -0.594432 17 H 0.191067 18 H 0.217549 19 C -0.533382 20 H 0.224098 21 H 0.210165 22 H 0.229585 23 C -0.379950 24 H 0.206531 25 H 0.216149 26 C -0.426834 27 H 0.195905 28 H 0.198439 29 C -0.579733 30 H 0.193733 31 H 0.192146 32 H 0.196250 33 C 0.890933 34 O -0.781992 35 O -0.777648 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.9782 Y 3.3281 Z 2.8981 Tot 6.6526 Quadrupole Moments (Debye-Ang) XX -79.5881 XY 8.9638 YY -82.2348 XZ 6.2300 YZ 5.4476 ZZ -84.9946 Traceless Quadrupole Moments (Debye-Ang) QXX 8.0532 QYY 0.1131 QZZ -8.1663 QXY 26.8915 QXZ 18.6900 QYZ 16.3428 Octapole Moments (Debye-Ang^2) XXX 44.8211 XXY -5.5113 XYY 8.9525 YYY -10.6651 XXZ 24.6481 XYZ 11.5437 YYZ 27.1234 XZZ -5.4351 YZZ -3.3234 ZZZ 24.0521 Traceless Octapole Moments (Debye-Ang^2) XXX 237.2699 YYY 15.5219 ZZZ -321.6309 XXY -24.1707 XXZ 142.2510 XYY -10.7275 XYZ 173.1555 XZZ -226.5423 YYZ 179.3799 YZZ 8.6489 Hexadecapole Moments (Debye-Ang^3) XXXX -5818.0611 XXXY -120.3477 XXYY -1141.5965 XYYY -131.3235 YYYY -976.7197 XXXZ 96.3390 XXYZ 60.7815 XYYZ 43.6165 YYYZ 106.5458 XXZZ -1016.8116 XYZZ -40.5967 YYZZ -197.4076 XZZZ 43.2892 YZZZ 57.1333 ZZZZ -276.9295 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 935.7363 XXXY 515.5497 XXXZ 1869.5806 XXYY -834.7611 XXYZ 3017.1446 XXZZ -100.9752 XYYY -636.9119 XYYZ 1831.0610 XYZZ 121.3622 XZZZ -3700.6417 YYYY -190.5033 YYYZ 1092.5835 YYZZ 1025.2644 YZZZ -4109.7280 ZZZZ -924.2892 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:41:29 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:41:30 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom       !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopqrstuvxyz{|}~ Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 -0.0008667 0.0001714 -0.0014211 C 2 -0.0000815 -0.0003808 -0.0002749 H 3 0.0003067 0.0003586 0.0007585 H 4 0.0000513 -0.0002458 -0.0001422 N 5 -0.0005065 0.0004998 -0.0000519 H 6 0.0002043 -0.0004144 -0.0000253 N 7 0.0008235 0.0012157 0.0005948 H 8 -0.0004110 -0.0007149 0.0002425 H 9 -0.0002486 0.0002311 0.0000907 C 10 0.0000123 0.0001619 -0.0000734 H 11 0.0007619 0.0000299 0.0001101 H 12 0.0000894 0.0001980 0.0000522 C 13 0.0002869 0.0002686 0.0004054 H 14 -0.0000532 0.0000124 0.0000267 H 15 -0.0014839 0.0000580 -0.0001780 C 16 -0.0006699 -0.0001422 -0.0006002 H 17 0.0019332 0.0004320 0.0004142 H 18 -0.0003045 -0.0014841 0.0003399 C 19 0.0001502 0.0005364 -0.0003312 H 20 -0.0000938 -0.0000974 0.0001972 H 21 -0.0000190 -0.0000949 -0.0004489 H 22 0.0001086 -0.0001886 -0.0001071 C 23 -0.0001292 -0.0000023 0.0002913 H 24 -0.0000269 0.0000725 0.0000239 H 25 0.0000683 0.0000583 -0.0001235 C 26 -0.0000794 0.0000803 -0.0001640 H 27 -0.0000093 -0.0002033 0.0002464 H 28 0.0000243 -0.0001473 -0.0001167 C 29 -0.0000028 0.0000210 0.0000185 H 30 -0.0000648 0.0001318 0.0001245 H 31 -0.0001921 -0.0000922 0.0000452 H 32 -0.0000219 0.0001089 -0.0001586 C 33 0.0006521 0.0002759 -0.0001558 O 34 -0.0003853 0.0000141 0.0004978 O 35 0.0001774 -0.0007283 -0.0001071 E(HF) = -662.4486304 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.4 Fast HF Program Wall Time: 000:00:09.5 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0008667 -0.0000815 0.0003067 0.0000513 -0.0005065 0.0002043 2 0.0001714 -0.0003808 0.0003586 -0.0002458 0.0004998 -0.0004144 3 -0.0014211 -0.0002749 0.0007585 -0.0001422 -0.0000519 -0.0000253 7 8 9 10 11 12 1 0.0008235 -0.0004110 -0.0002486 0.0000123 0.0007619 0.0000894 2 0.0012157 -0.0007149 0.0002311 0.0001619 0.0000299 0.0001980 3 0.0005948 0.0002425 0.0000907 -0.0000734 0.0001101 0.0000522 13 14 15 16 17 18 1 0.0002869 -0.0000532 -0.0014839 -0.0006699 0.0019332 -0.0003045 2 0.0002686 0.0000124 0.0000580 -0.0001422 0.0004320 -0.0014841 3 0.0004054 0.0000267 -0.0001780 -0.0006002 0.0004142 0.0003399 19 20 21 22 23 24 1 0.0001502 -0.0000938 -0.0000190 0.0001086 -0.0001292 -0.0000269 2 0.0005364 -0.0000974 -0.0000949 -0.0001886 -0.0000023 0.0000725 3 -0.0003312 0.0001972 -0.0004489 -0.0001071 0.0002913 0.0000239 25 26 27 28 29 30 1 0.0000683 -0.0000794 -0.0000093 0.0000243 -0.0000028 -0.0000648 2 0.0000583 0.0000803 -0.0002033 -0.0001473 0.0000210 0.0001318 3 -0.0001235 -0.0001640 0.0002464 -0.0001167 0.0000185 0.0001245 31 32 33 34 35 1 -0.0001921 -0.0000219 0.0006521 -0.0003853 0.0001774 2 -0.0000922 0.0001089 0.0002759 0.0000141 -0.0007283 3 0.0000452 -0.0001586 -0.0001558 0.0004978 -0.0001071 Max gradient component = 1.933E-003 RMS gradient = 4.498E-004 Gradient time: CPU 7.95 s wall 10264.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:41:40 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:41:40 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:41:41 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.08E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:41:41 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4483789254 7.01E-004 2 -662.4486070700 9.11E-005 3 -662.4486706771 2.96E-005 4 -662.4486786453 1.28E-005 5 -662.4486793911 4.02E-006 6 -662.4486796305 2.12E-006 7 -662.4486797395 7.28E-007 8 -662.4486797901 2.79E-007 9 -662.4486797600 6.70E-008 Convergence criterion met --------------------------------------- SCF time: CPU 20.21 s wall 28440.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:42:11 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.897914 2 C 1.185582 3 H 0.363847 4 H 0.345454 5 N -0.954141 6 H 0.450811 7 N -0.921196 8 H 0.446731 9 H 0.346994 10 C -0.172035 11 H 0.225718 12 H 0.275429 13 C -0.467258 14 H 0.198714 15 H 0.283839 16 C -0.595594 17 H 0.192086 18 H 0.218059 19 C -0.533457 20 H 0.224023 21 H 0.210689 22 H 0.229977 23 C -0.379887 24 H 0.207230 25 H 0.215619 26 C -0.427025 27 H 0.195912 28 H 0.198518 29 C -0.579954 30 H 0.193857 31 H 0.192104 32 H 0.196309 33 C 0.890133 34 O -0.782229 35 O -0.776944 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.9735 Y 3.3104 Z 2.9587 Tot 6.6669 Quadrupole Moments (Debye-Ang) XX -79.6423 XY 8.8315 YY -82.2392 XZ 6.3304 YZ 5.2701 ZZ -85.0321 Traceless Quadrupole Moments (Debye-Ang) QXX 7.9867 QYY 0.1960 QZZ -8.1827 QXY 26.4946 QXZ 18.9913 QYZ 15.8102 Octapole Moments (Debye-Ang^2) XXX 44.6146 XXY -6.1178 XYY 8.8136 YYY -10.9277 XXZ 24.7238 XYZ 11.4661 YYZ 27.3299 XZZ -5.3817 YZZ -3.1407 ZZZ 24.8242 Traceless Octapole Moments (Debye-Ang^2) XXX 236.8008 YYY 17.7600 ZZZ -319.5385 XXY -31.2081 XXZ 140.2234 XYY -11.9362 XYZ 171.9919 XZZ -224.8646 YYZ 179.3151 YZZ 13.4481 Hexadecapole Moments (Debye-Ang^3) XXXX -5803.0810 XXXY -122.5768 XXYY -1140.0676 XYYY -131.7182 YYYY -979.2791 XXXZ 95.9922 XXYZ 60.7812 XYYZ 43.2395 YYYZ 106.9060 XXZZ -1014.9819 XYZZ -40.5268 YYZZ -198.7052 XZZZ 43.0225 YZZZ 57.6673 ZZZZ -281.9121 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 962.2016 XXXY 396.4152 XXXZ 1877.7419 XXYY -879.7053 XXYZ 3011.7199 XXZZ -82.4963 XYYY -563.4278 XYYZ 1806.3378 XYZZ 167.0126 XZZZ -3684.0798 YYYY -145.6722 YYYZ 1114.2045 YYZZ 1025.3775 YZZZ -4125.9244 ZZZZ -942.8812 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:42:12 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:42:13 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0007639 -0.0005997 -0.0001791 C 2 0.0001249 -0.0004052 0.0000919 H 3 0.0003850 0.0002128 0.0007907 H 4 -0.0000870 -0.0001816 -0.0002731 N 5 -0.0009015 0.0004843 0.0000004 H 6 -0.0000321 -0.0000471 0.0000239 N 7 0.0004229 0.0002195 -0.0003209 H 8 0.0000034 -0.0000270 0.0003471 H 9 -0.0008196 0.0000402 -0.0006030 C 10 0.0005983 0.0001890 0.0000219 H 11 -0.0003875 -0.0000424 -0.0001828 H 12 0.0000330 -0.0000402 0.0004771 C 13 0.0000185 0.0000999 -0.0004265 H 14 0.0000619 0.0002143 0.0003733 H 15 -0.0005995 0.0000191 0.0002080 C 16 0.0001409 -0.0006120 -0.0006245 H 17 -0.0002579 -0.0001306 -0.0000087 H 18 0.0004092 0.0003313 -0.0002529 C 19 0.0000336 -0.0001978 -0.0001779 H 20 0.0000756 -0.0003290 0.0002901 H 21 0.0000810 0.0000274 0.0006032 H 22 0.0000132 -0.0000883 0.0000542 C 23 0.0002376 0.0003523 -0.0000713 H 24 -0.0001021 0.0000146 0.0000251 H 25 -0.0000553 0.0001618 -0.0001175 C 26 0.0001000 -0.0002771 -0.0000706 H 27 0.0000285 -0.0001228 0.0000353 H 28 0.0000351 0.0000587 0.0001407 C 29 -0.0002182 0.0003121 -0.0000190 H 30 -0.0000508 -0.0001006 -0.0001699 H 31 -0.0001973 0.0000021 0.0000274 H 32 -0.0000272 0.0000177 0.0000868 C 33 -0.0007228 0.0000949 0.0001610 O 34 0.0011910 -0.0008605 -0.0002755 O 35 -0.0002988 0.0012101 0.0000153 E(HF) = -662.4486798 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.9 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0007639 0.0001249 0.0003850 -0.0000870 -0.0009015 -0.0000321 2 -0.0005997 -0.0004052 0.0002128 -0.0001816 0.0004843 -0.0000471 3 -0.0001791 0.0000919 0.0007907 -0.0002731 0.0000004 0.0000239 7 8 9 10 11 12 1 0.0004229 0.0000034 -0.0008196 0.0005983 -0.0003875 0.0000330 2 0.0002195 -0.0000270 0.0000402 0.0001890 -0.0000424 -0.0000402 3 -0.0003209 0.0003471 -0.0006030 0.0000219 -0.0001828 0.0004771 13 14 15 16 17 18 1 0.0000185 0.0000619 -0.0005995 0.0001409 -0.0002579 0.0004092 2 0.0000999 0.0002143 0.0000191 -0.0006120 -0.0001306 0.0003313 3 -0.0004265 0.0003733 0.0002080 -0.0006245 -0.0000087 -0.0002529 19 20 21 22 23 24 1 0.0000336 0.0000756 0.0000810 0.0000132 0.0002376 -0.0001021 2 -0.0001978 -0.0003290 0.0000274 -0.0000883 0.0003523 0.0000146 3 -0.0001779 0.0002901 0.0006032 0.0000542 -0.0000713 0.0000251 25 26 27 28 29 30 1 -0.0000553 0.0001000 0.0000285 0.0000351 -0.0002182 -0.0000508 2 0.0001618 -0.0002771 -0.0001228 0.0000587 0.0003121 -0.0001006 3 -0.0001175 -0.0000706 0.0000353 0.0001407 -0.0000190 -0.0001699 31 32 33 34 35 1 -0.0001973 -0.0000272 -0.0007228 0.0011910 -0.0002988 2 0.0000021 0.0000177 0.0000949 -0.0008605 0.0012101 3 0.0000274 0.0000868 0.0001610 -0.0002755 0.0000153 Max gradient component = 1.210E-003 RMS gradient = 3.525E-004 Gradient time: CPU 7.72 s wall 8843.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:42:22 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:42:22 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:42:23 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.07E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:42:24 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4509110066 4.24E-004 2 -662.4486761366 6.25E-005 3 -662.4487032901 2.46E-005 4 -662.4487062810 1.30E-005 5 -662.4487070195 2.91E-006 6 -662.4487070937 1.30E-006 7 -662.4487071366 4.95E-007 8 -662.4487072160 1.84E-007 9 -662.4487071882 4.71E-008 Convergence criterion met --------------------------------------- SCF time: CPU 19.59 s wall 19808.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:42:44 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.897681 2 C 1.187673 3 H 0.363748 4 H 0.345672 5 N -0.953739 6 H 0.449340 7 N -0.922060 8 H 0.447584 9 H 0.346944 10 C -0.172256 11 H 0.225246 12 H 0.275121 13 C -0.468747 14 H 0.198821 15 H 0.285818 16 C -0.595282 17 H 0.192151 18 H 0.217454 19 C -0.533419 20 H 0.224000 21 H 0.210299 22 H 0.229986 23 C -0.379967 24 H 0.207398 25 H 0.215258 26 C -0.426970 27 H 0.195897 28 H 0.198531 29 C -0.579780 30 H 0.193801 31 H 0.192146 32 H 0.196174 33 C 0.889968 34 O -0.782553 35 O -0.776575 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.9356 Y 3.3245 Z 2.9736 Tot 6.6524 Quadrupole Moments (Debye-Ang) XX -79.8132 XY 8.8325 YY -82.1303 XZ 6.3411 YZ 5.2060 ZZ -85.0421 Traceless Quadrupole Moments (Debye-Ang) QXX 7.5460 QYY 0.5948 QZZ -8.1408 QXY 26.4976 QXZ 19.0234 QYZ 15.6181 Octapole Moments (Debye-Ang^2) XXX 43.1403 XXY -6.1767 XYY 8.5929 YYY -10.7308 XXZ 24.6233 XYZ 11.4671 YYZ 27.5701 XZZ -5.4833 YZZ -3.1706 ZZZ 25.2616 Traceless Octapole Moments (Debye-Ang^2) XXX 230.8557 YYY 19.7409 ZZZ -318.1704 XXY -32.4160 XXZ 136.9841 XYY -9.8570 XYZ 172.0060 XZZ -220.9987 YYZ 181.1863 YZZ 12.6751 Hexadecapole Moments (Debye-Ang^3) XXXX -5766.6416 XXXY -125.7997 XXYY -1135.7574 XYYY -133.8612 YYYY -987.0111 XXXZ 96.4350 XXYZ 61.4004 XYYZ 43.8532 YYYZ 108.9444 XXZZ -1008.7137 XYZZ -41.6439 YYZZ -200.4601 XZZZ 43.9198 YZZZ 59.2163 ZZZZ -285.0031 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 946.1156 XXXY 349.7478 XXXZ 1836.3148 XXYY -924.9657 XXYZ 3006.8732 XXZZ -21.1500 XYYY -496.7107 XYYZ 1841.4632 XYZZ 146.9630 XZZZ -3677.7780 YYYY -102.2557 YYYZ 1118.6461 YYZZ 1027.2214 YZZZ -4125.5193 ZZZZ -1006.0714 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:42:45 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:42:45 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0004023 -0.0000879 0.0005013 C 2 0.0000665 0.0000171 0.0001241 H 3 0.0000112 0.0001820 0.0000366 H 4 0.0000033 0.0002314 0.0001880 N 5 -0.0006374 -0.0002157 -0.0002846 H 6 0.0001416 -0.0000316 0.0001348 N 7 0.0005613 -0.0003474 0.0002518 H 8 0.0000604 -0.0000726 0.0000637 H 9 -0.0008178 0.0003349 -0.0006527 C 10 -0.0000962 0.0001368 -0.0003517 H 11 0.0004240 0.0002033 0.0001258 H 12 0.0000778 -0.0001245 -0.0006308 C 13 -0.0007867 -0.0008944 0.0002590 H 14 -0.0000623 -0.0004918 -0.0003086 H 15 0.0009019 0.0001229 0.0003058 C 16 0.0006093 0.0009321 0.0001715 H 17 -0.0008971 -0.0001277 -0.0004344 H 18 -0.0002257 -0.0002153 0.0003389 C 19 0.0000214 -0.0002176 -0.0000543 H 20 0.0000709 -0.0001410 0.0001613 H 21 0.0000583 0.0002112 0.0001829 H 22 -0.0000392 0.0000459 0.0000515 C 23 0.0000760 0.0001048 -0.0000947 H 24 -0.0000377 -0.0000313 0.0000226 H 25 -0.0000337 0.0001184 -0.0001398 C 26 0.0000899 -0.0001248 -0.0000702 H 27 0.0000233 -0.0000942 0.0001304 H 28 0.0000237 0.0000930 0.0000448 C 29 -0.0000731 0.0000975 0.0000898 H 30 -0.0000093 -0.0000505 -0.0000374 H 31 -0.0001114 -0.0000319 0.0000238 H 32 -0.0000546 0.0001125 -0.0001675 C 33 -0.0005739 0.0000921 0.0001494 O 34 0.0011025 -0.0007601 -0.0000928 O 35 -0.0002695 0.0010246 -0.0000381 E(HF) = -662.4487072 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0004023 0.0000665 0.0000112 0.0000033 -0.0006374 0.0001416 2 -0.0000879 0.0000171 0.0001820 0.0002314 -0.0002157 -0.0000316 3 0.0005013 0.0001241 0.0000366 0.0001880 -0.0002846 0.0001348 7 8 9 10 11 12 1 0.0005613 0.0000604 -0.0008178 -0.0000962 0.0004240 0.0000778 2 -0.0003474 -0.0000726 0.0003349 0.0001368 0.0002033 -0.0001245 3 0.0002518 0.0000637 -0.0006527 -0.0003517 0.0001258 -0.0006308 13 14 15 16 17 18 1 -0.0007867 -0.0000623 0.0009019 0.0006093 -0.0008971 -0.0002257 2 -0.0008944 -0.0004918 0.0001229 0.0009321 -0.0001277 -0.0002153 3 0.0002590 -0.0003086 0.0003058 0.0001715 -0.0004344 0.0003389 19 20 21 22 23 24 1 0.0000214 0.0000709 0.0000583 -0.0000392 0.0000760 -0.0000377 2 -0.0002176 -0.0001410 0.0002112 0.0000459 0.0001048 -0.0000313 3 -0.0000543 0.0001613 0.0001829 0.0000515 -0.0000947 0.0000226 25 26 27 28 29 30 1 -0.0000337 0.0000899 0.0000233 0.0000237 -0.0000731 -0.0000093 2 0.0001184 -0.0001248 -0.0000942 0.0000930 0.0000975 -0.0000505 3 -0.0001398 -0.0000702 0.0001304 0.0000448 0.0000898 -0.0000374 31 32 33 34 35 1 -0.0001114 -0.0000546 -0.0005739 0.0011025 -0.0002695 2 -0.0000319 0.0001125 0.0000921 -0.0007601 0.0010246 3 0.0000238 -0.0001675 0.0001494 -0.0000928 -0.0000381 Max gradient component = 1.103E-003 RMS gradient = 3.463E-004 Gradient time: CPU 7.59 s wall 7601.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:42:53 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:42:53 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:42:54 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.05E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:42:54 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4521245105 3.45E-004 2 -662.4487102844 5.09E-005 3 -662.4487281309 2.16E-005 4 -662.4487302853 1.05E-005 5 -662.4487308339 2.31E-006 6 -662.4487308751 1.08E-006 7 -662.4487309237 4.17E-007 8 -662.4487309512 1.43E-007 9 -662.4487309771 3.99E-008 Convergence criterion met --------------------------------------- SCF time: CPU 19.21 s wall 19418.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:43:14 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.897942 2 C 1.189113 3 H 0.363752 4 H 0.345976 5 N -0.952976 6 H 0.448059 7 N -0.922670 8 H 0.448359 9 H 0.347101 10 C -0.172410 11 H 0.225476 12 H 0.274981 13 C -0.468858 14 H 0.198678 15 H 0.285614 16 C -0.594900 17 H 0.191636 18 H 0.217612 19 C -0.533362 20 H 0.223910 21 H 0.210378 22 H 0.229913 23 C -0.380101 24 H 0.207332 25 H 0.214989 26 C -0.426897 27 H 0.195944 28 H 0.198531 29 C -0.579674 30 H 0.193687 31 H 0.192202 32 H 0.196167 33 C 0.890307 34 O -0.783137 35 O -0.776789 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.9130 Y 3.3480 Z 3.0091 Tot 6.6634 Quadrupole Moments (Debye-Ang) XX -79.9291 XY 8.7864 YY -82.0474 XZ 6.3621 YZ 5.1564 ZZ -85.0685 Traceless Quadrupole Moments (Debye-Ang) QXX 7.2577 QYY 0.9027 QZZ -8.1605 QXY 26.3591 QXZ 19.0864 QYZ 15.4691 Octapole Moments (Debye-Ang^2) XXX 42.0643 XXY -6.4398 XYY 8.3869 YYY -10.5126 XXZ 24.7197 XYZ 11.3689 YYZ 27.7354 XZZ -5.4699 YZZ -3.0748 ZZZ 25.7851 Traceless Octapole Moments (Debye-Ang^2) XXX 226.1325 YYY 22.5561 ZZZ -317.3851 XXY -36.5154 XXZ 136.0744 XYY -9.1397 XYZ 170.5334 XZZ -216.9928 YYZ 181.3108 YZZ 13.9593 Hexadecapole Moments (Debye-Ang^3) XXXX -5745.1802 XXXY -128.9382 XXYY -1133.0736 XYYY -136.3151 YYYY -990.5509 XXXZ 97.2871 XXYZ 61.4987 XYYZ 43.7424 YYYZ 109.7895 XXZZ -1005.3604 XYZZ -42.0480 YYZZ -201.9921 XZZZ 44.1191 YZZZ 59.8826 ZZZZ -288.6802 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 933.9850 XXXY 290.0447 XXXZ 1883.4562 XXYY -950.0557 XXYZ 3003.0398 XXZZ 16.0708 XYYY -484.5239 XYYZ 1815.7276 XYZZ 194.4793 XZZZ -3699.1838 YYYY -49.7258 YYYZ 1164.9288 YYZZ 999.7815 YZZZ -4167.9686 ZZZZ -1015.8523 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:43:15 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:43:15 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0005962 -0.0002684 0.0001372 C 2 0.0001011 -0.0001639 -0.0002671 H 3 -0.0000349 0.0000256 -0.0000220 H 4 -0.0000710 0.0000268 0.0000132 N 5 -0.0003533 0.0000664 0.0001101 H 6 0.0001556 0.0000298 0.0000708 N 7 0.0003445 -0.0003675 0.0002476 H 8 0.0002970 -0.0000495 0.0001540 H 9 -0.0006579 0.0003401 -0.0004532 C 10 -0.0004928 -0.0000440 -0.0001699 H 11 -0.0000500 -0.0000971 0.0000950 H 12 -0.0001151 0.0001613 -0.0000261 C 13 -0.0000730 -0.0000130 0.0004233 H 14 0.0000703 -0.0002877 -0.0004423 H 15 0.0007048 0.0002089 -0.0000301 C 16 -0.0001271 0.0006696 0.0002339 H 17 0.0000870 -0.0000692 -0.0000504 H 18 -0.0001773 -0.0002540 0.0001014 C 19 0.0001589 0.0002326 -0.0000424 H 20 0.0000082 0.0001004 -0.0000070 H 21 -0.0001504 -0.0000036 -0.0000707 H 22 -0.0000090 0.0001369 0.0000407 C 23 -0.0002114 -0.0002148 0.0000295 H 24 0.0000569 -0.0000303 0.0000139 H 25 0.0000332 -0.0000280 -0.0000513 C 26 -0.0000296 0.0000963 -0.0000533 H 27 -0.0000113 -0.0000009 0.0001174 H 28 -0.0000038 0.0000009 -0.0000867 C 29 0.0000471 -0.0001191 0.0000545 H 30 0.0000133 0.0000620 0.0001328 H 31 -0.0000303 -0.0000267 -0.0000027 H 32 -0.0000178 0.0000635 -0.0002212 C 33 -0.0000478 0.0001768 -0.0000294 O 34 -0.0002043 0.0002105 0.0000500 O 35 0.0001939 -0.0005706 0.0000004 E(HF) = -662.4487310 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0005962 0.0001011 -0.0000349 -0.0000710 -0.0003533 0.0001556 2 -0.0002684 -0.0001639 0.0000256 0.0000268 0.0000664 0.0000298 3 0.0001372 -0.0002671 -0.0000220 0.0000132 0.0001101 0.0000708 7 8 9 10 11 12 1 0.0003445 0.0002970 -0.0006579 -0.0004928 -0.0000500 -0.0001151 2 -0.0003675 -0.0000495 0.0003401 -0.0000440 -0.0000971 0.0001613 3 0.0002476 0.0001540 -0.0004532 -0.0001699 0.0000950 -0.0000261 13 14 15 16 17 18 1 -0.0000730 0.0000703 0.0007048 -0.0001271 0.0000870 -0.0001773 2 -0.0000130 -0.0002877 0.0002089 0.0006696 -0.0000692 -0.0002540 3 0.0004233 -0.0004423 -0.0000301 0.0002339 -0.0000504 0.0001014 19 20 21 22 23 24 1 0.0001589 0.0000082 -0.0001504 -0.0000090 -0.0002114 0.0000569 2 0.0002326 0.0001004 -0.0000036 0.0001369 -0.0002148 -0.0000303 3 -0.0000424 -0.0000070 -0.0000707 0.0000407 0.0000295 0.0000139 25 26 27 28 29 30 1 0.0000332 -0.0000296 -0.0000113 -0.0000038 0.0000471 0.0000133 2 -0.0000280 0.0000963 -0.0000009 0.0000009 -0.0001191 0.0000620 3 -0.0000513 -0.0000533 0.0001174 -0.0000867 0.0000545 0.0001328 31 32 33 34 35 1 -0.0000303 -0.0000178 -0.0000478 -0.0002043 0.0001939 2 -0.0000267 0.0000635 0.0001768 0.0002105 -0.0005706 3 -0.0000027 -0.0002212 -0.0000294 0.0000500 0.0000004 Max gradient component = 7.048E-004 RMS gradient = 2.129E-004 Gradient time: CPU 7.59 s wall 7601.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:43:23 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:43:24 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:43:24 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.07E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:43:24 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4453743618 6.95E-004 2 -662.4486698606 9.84E-005 3 -662.4487399452 4.05E-005 4 -662.4487482882 2.22E-005 5 -662.4487505781 4.63E-006 6 -662.4487508214 2.22E-006 7 -662.4487508989 7.87E-007 8 -662.4487510080 2.55E-007 9 -662.4487508839 8.20E-008 Convergence criterion met --------------------------------------- SCF time: CPU 19.99 s wall 20149.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:43:45 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.897277 2 C 1.189088 3 H 0.363453 4 H 0.345954 5 N -0.951304 6 H 0.446046 7 N -0.924147 8 H 0.450380 9 H 0.346135 10 C -0.172725 11 H 0.225450 12 H 0.274986 13 C -0.469013 14 H 0.197642 15 H 0.285863 16 C -0.594859 17 H 0.191362 18 H 0.217529 19 C -0.533166 20 H 0.223993 21 H 0.210681 22 H 0.230146 23 C -0.380118 24 H 0.207833 25 H 0.214498 26 C -0.426850 27 H 0.195977 28 H 0.198576 29 C -0.579707 30 H 0.193720 31 H 0.192280 32 H 0.196201 33 C 0.889545 34 O -0.782919 35 O -0.775256 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.8362 Y 3.3470 Z 3.0388 Tot 6.6201 Quadrupole Moments (Debye-Ang) XX -80.1220 XY 8.7310 YY -81.9380 XZ 6.4439 YZ 4.9990 ZZ -85.1391 Traceless Quadrupole Moments (Debye-Ang) QXX 6.8331 QYY 1.3851 QZZ -8.2182 QXY 26.1931 QXZ 19.3318 QYZ 14.9969 Octapole Moments (Debye-Ang^2) XXX 40.1239 XXY -6.8241 XYY 8.0773 YYY -10.6919 XXZ 24.7874 XYZ 11.3656 YYZ 27.9398 XZZ -5.7118 YZZ -2.9573 ZZZ 26.4649 Traceless Octapole Moments (Debye-Ang^2) XXX 219.4535 YYY 23.8805 ZZZ -315.7554 XXY -40.9410 XXZ 134.2344 XYY -6.3088 XYZ 170.4837 XZZ -213.1447 YYZ 181.5210 YZZ 17.0605 Hexadecapole Moments (Debye-Ang^3) XXXX -5698.0176 XXXY -136.1253 XXYY -1127.7966 XYYY -141.3618 YYYY -1002.3989 XXXZ 98.5655 XXYZ 62.3457 XYYZ 44.2223 YYYZ 112.3804 XXZZ -998.4868 XYZZ -43.5737 YYZZ -205.0538 XZZZ 45.4417 YZZZ 61.8297 ZZZZ -294.4793 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 977.1077 XXXY 154.5851 XXXZ 1879.0518 XXYY -998.0952 XXYZ 3010.4029 XXZZ 20.9875 XYYY -395.2540 XYYZ 1819.8948 XYZZ 240.6690 XZZZ -3698.9466 YYYY 2.4162 YYYZ 1192.2700 YYZZ 995.6791 YZZZ -4202.6729 ZZZZ -1016.6666 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:43:46 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:43:46 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0001918 0.0003940 0.0001087 C 2 -0.0002361 -0.0000767 -0.0004555 H 3 -0.0000290 -0.0002148 -0.0001438 H 4 -0.0000205 -0.0000841 -0.0000371 N 5 0.0000522 0.0000940 0.0001184 H 6 -0.0001637 -0.0000249 0.0000058 N 7 0.0007475 -0.0000675 0.0004616 H 8 -0.0001727 0.0002235 0.0000392 H 9 -0.0005318 0.0001447 -0.0002583 C 10 0.0001564 -0.0000342 0.0002702 H 11 -0.0000844 -0.0000577 -0.0001179 H 12 -0.0000413 0.0000685 0.0000910 C 13 0.0003843 0.0000966 0.0000827 H 14 0.0000285 0.0001182 -0.0000796 H 15 -0.0003080 0.0000083 -0.0000351 C 16 -0.0001550 -0.0000576 -0.0002912 H 17 0.0002295 -0.0001190 0.0000448 H 18 0.0000204 -0.0002473 0.0000769 C 19 0.0000956 0.0002280 -0.0001047 H 20 -0.0000153 -0.0000219 0.0001271 H 21 -0.0000670 0.0000170 0.0001368 H 22 0.0001124 -0.0000769 -0.0001454 C 23 -0.0002548 -0.0002118 0.0002572 H 24 -0.0000222 0.0001323 0.0001274 H 25 0.0000176 0.0000747 -0.0002235 C 26 -0.0000378 0.0001760 -0.0000479 H 27 -0.0000140 -0.0000440 0.0001510 H 28 0.0000083 -0.0001194 -0.0001554 C 29 0.0000462 -0.0001109 0.0000787 H 30 -0.0000147 0.0001088 0.0001280 H 31 -0.0000251 -0.0000282 -0.0000004 H 32 -0.0000022 0.0000537 -0.0001949 C 33 0.0000456 -0.0004285 -0.0000950 O 34 0.0003336 -0.0005755 0.0000289 O 35 -0.0002743 0.0006628 0.0000513 E(HF) = -662.4487509 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0001918 -0.0002361 -0.0000290 -0.0000205 0.0000522 -0.0001637 2 0.0003940 -0.0000767 -0.0002148 -0.0000841 0.0000940 -0.0000249 3 0.0001087 -0.0004555 -0.0001438 -0.0000371 0.0001184 0.0000058 7 8 9 10 11 12 1 0.0007475 -0.0001727 -0.0005318 0.0001564 -0.0000844 -0.0000413 2 -0.0000675 0.0002235 0.0001447 -0.0000342 -0.0000577 0.0000685 3 0.0004616 0.0000392 -0.0002583 0.0002702 -0.0001179 0.0000910 13 14 15 16 17 18 1 0.0003843 0.0000285 -0.0003080 -0.0001550 0.0002295 0.0000204 2 0.0000966 0.0001182 0.0000083 -0.0000576 -0.0001190 -0.0002473 3 0.0000827 -0.0000796 -0.0000351 -0.0002912 0.0000448 0.0000769 19 20 21 22 23 24 1 0.0000956 -0.0000153 -0.0000670 0.0001124 -0.0002548 -0.0000222 2 0.0002280 -0.0000219 0.0000170 -0.0000769 -0.0002118 0.0001323 3 -0.0001047 0.0001271 0.0001368 -0.0001454 0.0002572 0.0001274 25 26 27 28 29 30 1 0.0000176 -0.0000378 -0.0000140 0.0000083 0.0000462 -0.0000147 2 0.0000747 0.0001760 -0.0000440 -0.0001194 -0.0001109 0.0001088 3 -0.0002235 -0.0000479 0.0001510 -0.0001554 0.0000787 0.0001280 31 32 33 34 35 1 -0.0000251 -0.0000022 0.0000456 0.0003336 -0.0002743 2 -0.0000282 0.0000537 -0.0004285 -0.0005755 0.0006628 3 -0.0000004 -0.0001949 -0.0000950 0.0000289 0.0000513 Max gradient component = 7.475E-004 RMS gradient = 2.014E-004 Gradient time: CPU 7.60 s wall 7611.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:43:54 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:43:54 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:43:55 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.06E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:43:55 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4502727806 4.38E-004 2 -662.4487321507 6.25E-005 3 -662.4487610564 2.13E-005 4 -662.4487640678 1.18E-005 5 -662.4487645981 2.38E-006 6 -662.4487646363 1.04E-006 7 -662.4487646494 4.36E-007 8 -662.4487647019 1.42E-007 9 -662.4487646934 4.37E-008 Convergence criterion met --------------------------------------- SCF time: CPU 19.43 s wall 19748.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:44:16 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.897326 2 C 1.189129 3 H 0.363475 4 H 0.346046 5 N -0.950163 6 H 0.444644 7 N -0.924773 8 H 0.451751 9 H 0.345748 10 C -0.172287 11 H 0.225131 12 H 0.274782 13 C -0.469171 14 H 0.197212 15 H 0.286399 16 C -0.595106 17 H 0.191435 18 H 0.217644 19 C -0.533086 20 H 0.223992 21 H 0.210480 22 H 0.230243 23 C -0.380417 24 H 0.207941 25 H 0.214426 26 C -0.426633 27 H 0.195916 28 H 0.198617 29 C -0.579831 30 H 0.193743 31 H 0.192270 32 H 0.196180 33 C 0.890084 34 O -0.783919 35 O -0.774574 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.8032 Y 3.3448 Z 3.0544 Tot 6.6021 Quadrupole Moments (Debye-Ang) XX -80.2727 XY 8.6996 YY -81.8372 XZ 6.4685 YZ 4.9260 ZZ -85.1572 Traceless Quadrupole Moments (Debye-Ang) QXX 6.4489 QYY 1.7556 QZZ -8.2044 QXY 26.0987 QXZ 19.4054 QYZ 14.7780 Octapole Moments (Debye-Ang^2) XXX 39.0888 XXY -7.0204 XYY 7.9249 YYY -10.6756 XXZ 24.8555 XYZ 11.2546 YYZ 28.0439 XZZ -5.6690 YZZ -2.9428 ZZZ 26.8838 Traceless Octapole Moments (Debye-Ang^2) XXX 214.2304 YYY 25.6149 ZZZ -314.7919 XXY -43.3892 XXZ 133.4834 XYY -5.1608 XYZ 168.8196 XZZ -209.0696 YYZ 181.3085 YZZ 17.7743 Hexadecapole Moments (Debye-Ang^3) XXXX -5673.9959 XXXY -138.7663 XXYY -1124.9274 XYYY -142.7851 YYYY -1006.7383 XXXZ 99.9215 XXYZ 62.6751 XYYZ 44.3761 YYYZ 114.1923 XXZZ -994.8133 XYZZ -43.9242 YYZZ -206.7684 XZZZ 46.1710 YZZZ 63.3547 ZZZZ -298.4714 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 976.7076 XXXY 75.9411 XXXZ 1920.6685 XXYY -1031.4827 XXYZ 2982.8779 XXZZ 54.7751 XYYY -346.0294 XYYZ 1802.4615 XYZZ 270.0883 XZZZ -3723.1300 YYYY 61.5308 YYYZ 1196.1580 YYZZ 969.9519 YZZZ -4179.0359 ZZZZ -1024.7270 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:44:16 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:44:17 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0007014 0.0000184 0.0004818 C 2 -0.0004954 -0.0000520 -0.0001561 H 3 0.0000285 -0.0002645 -0.0001335 H 4 -0.0000346 -0.0002257 -0.0002201 N 5 -0.0001999 0.0005023 0.0001286 H 6 -0.0000340 0.0000258 -0.0000132 N 7 0.0000657 -0.0000401 -0.0001747 H 8 -0.0001589 0.0001746 -0.0001279 H 9 -0.0001640 -0.0001803 0.0000051 C 10 0.0002453 0.0000165 0.0000070 H 11 0.0002102 0.0000060 -0.0000290 H 12 -0.0000906 0.0001525 0.0002377 C 13 0.0005006 -0.0002754 -0.0002422 H 14 0.0001525 0.0000946 0.0002300 H 15 -0.0005603 -0.0000958 -0.0001953 C 16 -0.0000186 -0.0003199 0.0002455 H 17 -0.0003962 -0.0002183 -0.0000767 H 18 0.0002797 0.0005029 -0.0000650 C 19 0.0000292 -0.0001794 -0.0001480 H 20 -0.0000231 -0.0001612 0.0001757 H 21 -0.0000972 0.0001510 0.0000737 H 22 0.0000870 -0.0001552 -0.0000818 C 23 0.0001057 0.0001008 0.0001566 H 24 -0.0000357 0.0000971 0.0000552 H 25 -0.0000715 0.0001195 -0.0001939 C 26 0.0001193 0.0000180 -0.0001286 H 27 0.0000426 -0.0001680 0.0001902 H 28 0.0000350 -0.0001157 -0.0000805 C 29 -0.0000702 0.0000211 0.0000934 H 30 -0.0000612 0.0000728 0.0000320 H 31 -0.0000554 -0.0000406 0.0000353 H 32 -0.0000444 0.0001209 -0.0001568 C 33 0.0003245 -0.0000102 -0.0001316 O 34 -0.0005509 0.0005207 0.0002266 O 35 0.0002347 -0.0002133 -0.0000193 E(HF) = -662.4487647 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0007014 -0.0004954 0.0000285 -0.0000346 -0.0001999 -0.0000340 2 0.0000184 -0.0000520 -0.0002645 -0.0002257 0.0005023 0.0000258 3 0.0004818 -0.0001561 -0.0001335 -0.0002201 0.0001286 -0.0000132 7 8 9 10 11 12 1 0.0000657 -0.0001589 -0.0001640 0.0002453 0.0002102 -0.0000906 2 -0.0000401 0.0001746 -0.0001803 0.0000165 0.0000060 0.0001525 3 -0.0001747 -0.0001279 0.0000051 0.0000070 -0.0000290 0.0002377 13 14 15 16 17 18 1 0.0005006 0.0001525 -0.0005603 -0.0000186 -0.0003962 0.0002797 2 -0.0002754 0.0000946 -0.0000958 -0.0003199 -0.0002183 0.0005029 3 -0.0002422 0.0002300 -0.0001953 0.0002455 -0.0000767 -0.0000650 19 20 21 22 23 24 1 0.0000292 -0.0000231 -0.0000972 0.0000870 0.0001057 -0.0000357 2 -0.0001794 -0.0001612 0.0001510 -0.0001552 0.0001008 0.0000971 3 -0.0001480 0.0001757 0.0000737 -0.0000818 0.0001566 0.0000552 25 26 27 28 29 30 1 -0.0000715 0.0001193 0.0000426 0.0000350 -0.0000702 -0.0000612 2 0.0001195 0.0000180 -0.0001680 -0.0001157 0.0000211 0.0000728 3 -0.0001939 -0.0001286 0.0001902 -0.0000805 0.0000934 0.0000320 31 32 33 34 35 1 -0.0000554 -0.0000444 0.0003245 -0.0005509 0.0002347 2 -0.0000406 0.0001209 -0.0000102 0.0005207 -0.0002133 3 0.0000353 -0.0001568 -0.0001316 0.0002266 -0.0000193 Max gradient component = 7.014E-004 RMS gradient = 2.125E-004 Gradient time: CPU 7.68 s wall 7671.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:44:25 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:44:25 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:44:26 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.05E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:44:27 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4488315987 5.41E-004 2 -662.4487261341 7.95E-005 3 -662.4487741746 2.71E-005 4 -662.4487794484 1.48E-005 5 -662.4487803558 3.44E-006 6 -662.4487805074 1.59E-006 7 -662.4487805630 6.31E-007 8 -662.4487806186 1.71E-007 9 -662.4487806178 5.32E-008 Convergence criterion met --------------------------------------- SCF time: CPU 19.65 s wall 19938.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:44:47 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.897887 2 C 1.190017 3 H 0.363467 4 H 0.346053 5 N -0.949860 6 H 0.443620 7 N -0.926046 8 H 0.453400 9 H 0.345134 10 C -0.171806 11 H 0.224869 12 H 0.274882 13 C -0.468771 14 H 0.197168 15 H 0.285878 16 C -0.594993 17 H 0.191382 18 H 0.217518 19 C -0.533138 20 H 0.224029 21 H 0.210438 22 H 0.230495 23 C -0.380617 24 H 0.208142 25 H 0.214335 26 C -0.426713  27 H 0.196014 28 H 0.198721 29 C -0.579967 30 H 0.193755 31 H 0.192353 32 H 0.196264 33 C 0.889617 34 O -0.784079 35 O -0.773673 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.7802 Y 3.3616 Z 3.1016 Tot 6.6160 Quadrupole Moments (Debye-Ang) XX -80.3346 XY 8.6857 YY -81.7508 XZ 6.5126 YZ 4.7720 ZZ -85.2273 Traceless Quadrupole Moments (Debye-Ang) QXX 6.3088 QYY 2.0604 QZZ -8.3693 QXY 26.0571 QXZ 19.5378 QYZ 14.3160 Octapole Moments (Debye-Ang^2) XXX 38.1312 XXY -7.1587 XYY 7.8727 YYY -10.3620 XXZ 24.8548 XYZ 11.1275 YYZ 28.2077 XZZ -5.6350 YZZ -2.6875 ZZZ 27.5836 Traceless Octapole Moments (Debye-Ang^2) XXX 208.6478 YYY 26.4436 ZZZ -312.0610 XXY -46.7553 XXZ 130.8840 XYY -3.0159 XYZ 166.9126 XZZ -205.6319 YYZ 181.1770 YZZ 20.3117 Hexadecapole Moments (Debye-Ang^3) XXXX -5653.4198 XXXY -140.8385 XXYY -1122.3175 XYYY -143.8359 YYYY -1009.3053 XXXZ 101.0722 XXYZ 62.8294 XYYZ 44.3930 YYYZ 115.0116 XXZZ -992.0349 XYZZ -44.0461 YYZZ -208.2761 XZZZ 46.7040 YZZZ 63.9043 ZZZZ -303.6329 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 985.8826 XXXY 4.3826 XXXZ 1964.9647 XXYY -1063.1121 XXYZ 2984.4736 XXZZ 77.2295 XYYY -310.3473 XYYZ 1778.7285 XYZZ 305.9647 XZZZ -3743.6932 YYYY 109.3020 YYYZ 1238.3744 YYZZ 953.8101 YZZZ -4222.8480 ZZZZ -1031.0395 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:44:48 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:44:48 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0000799 0.0002575 0.0003348 C 2 0.0000325 -0.0001155 0.0005859 H 3 -0.0001174 -0.0002373 -0.0004354 H 4 -0.0000054 -0.0000919 -0.0001274 N 5 0.0002410 -0.0000557 0.0000675 H 6 -0.0000219 0.0000742 0.0000180 N 7 0.0000494 -0.0002226 -0.0000853 H 8 -0.0000076 0.0001403 0.0000286 H 9 -0.0001904 0.0000181 -0.0002706 C 10 -0.0001153 -0.0000104 -0.0004169 H 11 0.0002629 0.0000364 0.0000958 H 12 -0.0000339 0.0001065 0.0001099 C 13 0.0002159 -0.0002193 -0.0003486 H 14 0.0001197 -0.0000825 0.0003594 H 15 -0.0001693 -0.0000006 -0.0001213 C 16 -0.0000041 0.0000933 0.0001967 H 17 -0.0001459 -0.0001815 -0.0000491 H 18 0.0000482 0.0003016 0.0000775 C 19 -0.0001135 -0.0000891 0.0000731 H 20 0.0000337 -0.0000371 0.0000656 H 21 -0.0001328 0.0002002 0.0000729 H 22 -0.0000323 0.0000814 0.0000729 C 23 0.0000523 0.0000402 -0.0001276 H 24 0.0000288 -0.0000414 -0.0000734 H 25 -0.0000595 -0.0000104 0.0000693 C 26 0.0001481 -0.0000676 -0.0000554 H 27 0.0000526 -0.0000498 0.0000102 H 28 0.0000100 -0.0000036 0.0000348 C 29 -0.0002064 0.0000241 -0.0000371 H 30 -0.0000356 -0.0000099 -0.0000532 H 31 0.0000520 0.0000663 -0.0000063 H 32 -0.0000279 0.0000195 0.0000391 C 33 -0.0001067 -0.0000994 -0.0000112 O 34 0.0000989 0.0000394 -0.0001210 O 35 0.0000000 0.0001265 0.0000281 E(HF) = -662.4487806 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000799 0.0000325 -0.0001174 -0.0000054 0.0002410 -0.0000219 2 0.0002575 -0.0001155 -0.0002373 -0.0000919 -0.0000557 0.0000742 3 0.0003348 0.0005859 -0.0004354 -0.0001274 0.0000675 0.0000180 7 8 9 10 11 12 1 0.0000494 -0.0000076 -0.0001904 -0.0001153 0.0002629 -0.0000339 2 -0.0002226 0.0001403 0.0000181 -0.0000104 0.0000364 0.0001065 3 -0.0000853 0.0000286 -0.0002706 -0.0004169 0.0000958 0.0001099 13 14 15 16 17 18 1 0.0002159 0.0001197 -0.0001693 -0.0000041 -0.0001459 0.0000482 2 -0.0002193 -0.0000825 -0.0000006 0.0000933 -0.0001815 0.0003016 3 -0.0003486 0.0003594 -0.0001213 0.0001967 -0.0000491 0.0000775 19 20 21 22 23 24 1 -0.0001135 0.0000337 -0.0001328 -0.0000323 0.0000523 0.0000288 2 -0.0000891 -0.0000371 0.0002002 0.0000814 0.0000402 -0.0000414 3 0.0000731 0.0000656 0.0000729 0.0000729 -0.0001276 -0.0000734 25 26 27 28 29 30 1 -0.0000595 0.0001481 0.0000526 0.0000100 -0.0002064 -0.0000356 2 -0.0000104 -0.0000676 -0.0000498 -0.0000036 0.0000241 -0.0000099 3 0.0000693 -0.0000554 0.0000102 0.0000348 -0.0000371 -0.0000532 31 32 33 34 35 1 0.0000520 -0.0000279 -0.0001067 0.0000989 0.0000000 2 0.0000663 0.0000195 -0.0000994 0.0000394 0.0001265 3 -0.0000063 0.0000391 -0.0000112 -0.0001210 0.0000281 Max gradient component = 5.859E-004 RMS gradient = 1.479E-004 Gradient time: CPU 7.59 s wall 7591.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:44:56 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:44:56 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:44:57 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.06E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:44:57 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4466135792 4.59E-004 2 -662.4487542887 6.81E-005 3 -662.4487882158 2.35E-005 4 -662.4487916787 1.35E-005 5 -662.4487923622 2.55E-006 6 -662.4487924190 1.17E-006 7 -662.4487924614 4.82E-007 8 -662.4487925480 1.39E-007 9 -662.4487925125 4.71E-008 Convergence criterion met --------------------------------------- SCF time: CPU 19.50 s wall 19908.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:45:18 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.897851 2 C 1.190640 3 H 0.363498 4 H 0.346164 5 N -0.948966 6 H 0.442430 7 N -0.926455 8 H 0.454040 9 H 0.345252 10 C -0.171577 11 H 0.224875 12 H 0.274249 13 C -0.469331 14 H 0.197084 15 H 0.286666 16 C -0.594684 17 H 0.191093 18 H 0.217301 19 C -0.532947 20 H 0.223827 21 H 0.210092 22 H 0.230454 23 C -0.380351 24 H 0.207726 25 H 0.214316 26 C -0.426737 27 H 0.196058 28 H 0.198703 29 C -0.579844 30 H 0.193630 31 H 0.192407 32 H 0.196250 33 C 0.889497 34 O -0.784154 35 O -0.773355 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.7389 Y 3.3807 Z 3.1216 Tot 6.6054 Quadrupole Moments (Debye-Ang) XX -80.5096 XY 8.6477 YY -81.6544 XZ 6.5111 YZ 4.6979 ZZ -85.2734 Traceless Quadrupole Moments (Debye-Ang) QXX 5.9086 QYY 2.4742 QZZ -8.3828 QXY 25.9430 QXZ 19.5334 QYZ 14.0936 Octapole Moments (Debye-Ang^2) XXX 36.7899 XXY -7.2986 XYY 7.6614 YYY -10.0533 XXZ 24.8014 XYZ 11.0528 YYZ 28.3980 XZZ -5.6557 YZZ -2.6028 ZZZ 28.1742 Traceless Octapole Moments (Debye-Ang^2) XXX 202.6880 YYY 28.7927 ZZZ -309.7496 XXY -49.6147 XXZ 127.8999 XYY -1.4658 XYZ 165.7923 XZZ -201.2222 YYZ 181.8497 YZZ 20.8220 Hexadecapole Moments (Debye-Ang^3) XXXX -5621.0164 XXXY -142.6001 XXYY -1118.1532 XYYY -144.9828 YYYY -1014.2741 XXXZ 102.1572 XXYZ 63.3593 XYYZ 44.6023 YYYZ 116.8844 XXZZ -987.0988 XYZZ -44.2570 YYZZ -210.4754 XZZZ 47.6383 YZZZ 65.4075 ZZZZ -309.0052 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 975.6821 XXXY -40.2128 XXXZ 1978.6001 XXYY -1095.7741 XXYZ 2974.0693 XXZZ 120.0920 XYYY -290.3978 XYYZ 1767.2769 XYZZ 330.6106 XZZZ -3745.8770 YYYY 180.7099 YYYZ 1236.8983 YYZZ 915.0642 YZZZ -4210.9677 ZZZZ -1035.1562 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:45:18 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:45:19 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0005595 -0.0001953 0.0007595 C 2 -0.0005517 0.0003763 -0.0003378 H 3 0.0000395 -0.0000957 -0.0000345 H 4 0.0000281 0.0001414 0.0001012 N 5 -0.0000545 -0.0001767 -0.0001287 H 6 0.0001721 0.0000092 0.0000543 N 7 -0.0002020 0.0001425 -0.0003503 H 8 0.0000630 -0.0002167 0.0000371 H 9 0.0001011 -0.0000242 0.0000759 C 10 0.0000456 -0.0001708 0.0001007 H 11 -0.0000547 0.0000372 0.0000123 H 12 0.0000464 -0.0000488 -0.0003382 C 13 -0.0001298 0.0000974 -0.0002511 H 14 -0.0000670 -0.0000579 0.0002213 H 15 0.0003829 -0.0000125 0.0001287 C 16 -0.0001748 0.0003723 0.0001453 H 17 0.0002598 0.0000969 0.0000491 H 18 -0.0002695 -0.0001748 0.0001515 C 19 0.0000799 0.0000987 -0.0002041 H 20 0.0000554 -0.0001542 0.0003746 H 21 -0.0000143 -0.0000216 -0.0003656 H 22 0.0000724 -0.0000105 -0.0001365 C 23 -0.0002570 -0.0001636 0.0001008 H 24 -0.0000106 0.0001189 0.0001839 H 25 -0.0001011 0.0001204 -0.0002155 C 26 0.0000988 0.0000554 0.0000716 H 27 0.0000263 0.0000196 0.0000509 H 28 0.0000056 -0.0000557 -0.0001151 C 29 -0.0001283 -0.0000994 -0.0000562 H 30 0.0000044 0.0000759 0.0001128 H 31 0.0001064 0.0000758 -0.0000438 H 32 -0.0000371 -0.0000029 -0.0000638 C 33 -0.0000591 0.0000447 -0.0000510 O 34 0.0000557 -0.0000744 -0.0000695 O 35 -0.0000912 -0.0001267 0.0000302 E(HF) = -662.4487925 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0005595 -0.0005517 0.0000395 0.0000281 -0.0000545 0.0001721 2 -0.0001953 0.0003763 -0.0000957 0.0001414 -0.0001767 0.0000092 3 0.0007595 -0.0003378 -0.0000345 0.0001012 -0.0001287 0.0000543 7 8 9 10 11 12 1 -0.0002020 0.0000630 0.0001011 0.0000456 -0.0000547 0.0000464 2 0.0001425 -0.0002167 -0.0000242 -0.0001708 0.0000372 -0.0000488 3 -0.0003503 0.0000371 0.0000759 0.0001007 0.0000123 -0.0003382 13 14 15 16 17 18 1 -0.0001298 -0.0000670 0.0003829 -0.0001748 0.0002598 -0.0002695 2 0.0000974 -0.0000579 -0.0000125 0.0003723 0.0000969 -0.0001748 3 -0.0002511 0.0002213 0.0001287 0.0001453 0.0000491 0.0001515 19 20 21 22 23 24 1 0.0000799 0.0000554 -0.0000143 0.0000724 -0.0002570 -0.0000106 2 0.0000987 -0.0001542 -0.0000216 -0.0000105 -0.0001636 0.0001189 3 -0.0002041 0.0003746 -0.0003656 -0.0001365 0.0001008 0.0001839 25 26 27 28 29 30 1 -0.0001011 0.0000988 0.0000263 0.0000056 -0.0001283 0.0000044 2 0.0001204 0.0000554 0.0000196 -0.0000557 -0.0000994 0.0000759 3 -0.0002155 0.0000716 0.0000509 -0.0001151 -0.0000562 0.0001128 31 32 33 34 35 1 0.0001064 -0.0000371 -0.0000591 0.0000557 -0.0000912 2 0.0000758 -0.0000029 0.0000447 -0.0000744 -0.0001267 3 -0.0000438 -0.0000638 -0.0000510 -0.0000695 0.0000302 Max gradient component = 7.595E-004 RMS gradient = 1.826E-004 Gradient time: CPU 7.59 s wall 7591.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:45:26 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:45:27 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:45:27 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.05E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:45:28 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4515528610 2.75E-004 2 -662.4487792421 4.85E-005 3 -662.4487956413 1.80E-005 4 -662.4487971735 9.68E-006 5 -662.4487975598 1.50E-006 6 -662.4487975945 5.91E-007 7 -662.4487975787 2.16E-007 8 -662.4487975660 7.96E-008 Convergence criterion met --------------------------------------- SCF time: CPU 17.73 s wall 17835.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:45:46 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898480 2 C 1.191480 3 H 0.363404 4 H 0.346006 5 N -0.948755 6 H 0.441971 7 N -0.927241 8 H 0.455009 9 H 0.344690 10 C -0.170940 11 H 0.224706 12 H 0.274188 13 C -0.469694 14 H 0.197206 15 H 0.286921 16 C -0.594944 17 H 0.191133 18 H 0.217519 19 C -0.533243 20 H 0.224081 21 H 0.209886 22 H 0.230442 23 C -0.380365 24 H 0.207536 25 H 0.214642 26 C -0.426820 27 H 0.196076 28 H 0.198634 29 C -0.579759 30 H 0.193527 31 H 0.192428 32 H 0.196258 33 C 0.890126 34 O -0.784469 35 O -0.773160 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.7156 Y 3.3844 Z 3.1287 Tot 6.5940 Quadrupole Moments (Debye-Ang) XX -80.5948 XY 8.6213 YY -81.6092 XZ 6.5113 YZ 4.6663 ZZ -85.2870 Traceless Quadrupole Moments (Debye-Ang) QXX 5.7065 QYY 2.6634 QZZ -8.3699 QXY 25.8638 QXZ 19.5339 QYZ 13.9990 Octapole Moments (Debye-Ang^2) XXX 36.3709 XXY -7.3839 XYY 7.6396 YYY -9.9137 XXZ 24.7695 XYZ 10.9553 YYZ 28.4177 XZZ -5.6027 YZZ -2.5144 ZZZ 28.4008 Traceless Octapole Moments (Debye-Ang^2) XXX 199.8938 YYY 29.6019 ZZZ -308.2798 XXY -51.3225 XXZ 126.7785 XYY -0.6292 XYZ 164.3294 XZZ -199.2645 YYZ 181.5013 YZZ 21.7206 Hexadecapole Moments (Debye-Ang^3) XXXX -5610.7625 XXXY -142.3418 XXYY -1116.2135 XYYY -144.7101 YYYY -1014.2183 XXXZ 102.6324 XXYZ 63.2985 XYYZ 44.4194 YYYZ 117.1347 XXZZ -985.6439 XYZZ -43.8129 YYZZ -211.0421 XZZZ 47.7269 YZZZ 65.6897 ZZZZ -311.3804 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 946.2920 XXXY -56.9713 XXXZ 2011.3565 XXYY -1077.4941 XXYZ 2964.8407 XXZZ 131.2021 XYYY -305.6478 XYYZ 1742.3597 XYZZ 362.6191 XZZZ -3753.7162 YYYY 180.2866 YYYZ 1254.6526 YYZZ 897.2075 YZZZ -4219.4932 ZZZZ -1028.4096 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:45:47 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:45:47 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 -0.0004626 0.0003284 -0.0002525 C 2 0.0001693 0.0000685 -0.0001315 H 3 -0.0000460 -0.0000404 -0.0000802 H 4 -0.0000039 0.0000589 0.0000525 N 5 0.0003303 -0.0001863 0.0001432 H 6 -0.0001244 0.0000131 -0.0000517 N 7 -0.0000417 -0.0001713 0.0003819 H 8 -0.0000246 -0.0000730 0.0000118 H 9 0.0001526 0.0001465 0.0001249 C 10 0.0000575 -0.0001744 0.0003833 H 11 -0.0002538 -0.0000210 -0.0001000 H 12 0.0000544 -0.0001812 -0.0002180 C 13 0.0000047 0.0002298 0.0000448 H 14 -0.0001015 0.0001288 -0.0000450 H 15 0.0003032 -0.0000168 0.0000505 C 16 -0.0001496 -0.0002671 0.0003702 H 17 -0.0000306 0.0001996 -0.0000163 H 18 -0.0000149 0.0001985 -0.0001747 C 19 0.0002036 -0.0000594 -0.0001109 H 20 -0.0000947 0.0000601 0.0000374 H 21 0.0001214 -0.0002278 -0.0004834 H 22 0.0000560 -0.0001233 -0.0001088 C 23 -0.0001737 -0.0000553 0.0000148 H 24 -0.0000289 0.0001240 0.0001445 H 25 0.0000150 -0.0000792 -0.0000002 C 26 0.0001028 0.0001156 0.0000871 H 27 -0.0000081 0.0000644 0.0000322 H 28 0.0000299 -0.0001290 -0.0002109 C 29 -0.0000691 -0.0001725 -0.0000820 H 30 0.0000005 0.0001902 0.0002497 H 31 0.0001556 0.0000738 -0.0000542 H 32 -0.0000095 -0.0000215 -0.0000865 C 33 0.0005175 -0.0000082 -0.0000880 O 34 -0.0007481 0.0004820 0.0001670 O 35 0.0001112 -0.0004744 -0.0000011 E(HF) = -662.4487976 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0004626 0.0001693 -0.0000460 -0.0000039 0.0003303 -0.0001244 2 0.0003284 0.0000685 -0.0000404 0.0000589 -0.0001863 0.0000131 3 -0.0002525 -0.0001315 -0.0000802 0.0000525 0.0001432 -0.0000517 7 8 9 10 11 12 1 -0.0000417 -0.0000246 0.0001526 0.0000575 -0.0002538 0.0000544 2 -0.0001713 -0.0000730 0.0001465 -0.0001744 -0.0000210 -0.0001812 3 0.0003819 0.0000118 0.0001249 0.0003833 -0.0001000 -0.0002180 13 14 15 16 17 18 1 0.0000047 -0.0001015 0.0003032 -0.0001496 -0.0000306 -0.0000149 2 0.0002298 0.0001288 -0.0000168 -0.0002671 0.0001996 0.0001985 3 0.0000448 -0.0000450 0.0000505 0.0003702 -0.0000163 -0.0001747 19 20 21 22 23 24 1 0.0002036 -0.0000947 0.0001214 0.0000560 -0.0001737 -0.0000289 2 -0.0000594 0.0000601 -0.0002278 -0.0001233 -0.0000553 0.0001240 3 -0.0001109 0.0000374 -0.0004834 -0.0001088 0.0000148 0.0001445 25 26 27 28 29 30 1 0.0000150 0.0001028 -0.0000081 0.0000299 -0.0000691 0.0000005 2 -0.0000792 0.0001156 0.0000644 -0.0001290 -0.0001725 0.0001902 3 -0.0000002 0.0000871 0.0000322 -0.0002109 -0.0000820 0.0002497 31 32 33 34 35 1 0.0001556 -0.0000095 0.0005175 -0.0007481 0.0001112 2 0.0000738 -0.0000215 -0.0000082 0.0004820 -0.0004744 3 -0.0000542 -0.0000865 -0.0000880 0.0001670 -0.0000011 Max gradient component = 7.481E-004 RMS gradient = 1.910E-004 Gradient time: CPU 7.61 s wall 7621.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:45:55 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:45:55 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:45:56 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.05E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:45:56 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4451966031 3.68E-004 2 -662.4487788261 5.27E-005 3 -662.4487991526 1.80E-005 4 -662.4488012599 1.03E-005 5 -662.4488016944 2.01E-006 6 -662.4488017437 9.04E-007 7 -662.4488018184 3.66E-007 8 -662.4488018893 1.05E-007 9 -662.4488017598 3.51E-008 Convergence criterion met --------------------------------------- SCF time: CPU 19.21 s wall 19367.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:46:16 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898535 2 C 1.191260 3 H 0.363503 4 H 0.345886 5 N -0.947637 6 H 0.441222 7 N -0.927389 8 H 0.455331 9 H 0.344917 10 C -0.170653 11 H 0.224462 12 H 0.273777 13 C -0.470060 14 H 0.197128 15 H 0.287149 16 C -0.594754 17 H 0.190848 18 H 0.217427 19 C -0.533325 20 H 0.224084 21 H 0.209917 22 H 0.230622 23 C -0.380497 24 H 0.207517 25 H 0.214709 26 C -0.426720 27 H 0.195960 28 H 0.198775 29 C -0.579736 30 H 0.193616 31 H 0.192374 32 H 0.196206 33 C 0.889596 34 O -0.784186 35 O -0.772794 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.6742 Y 3.3942 Z 3.1637 Tot 6.5861 Quadrupole Moments (Debye-Ang) XX -80.7061 XY 8.5763 YY -81.5798 XZ 6.5426 YZ 4.6059 ZZ -85.3492 Traceless Quadrupole Moments (Debye-Ang) QXX 5.5167 QYY 2.8957 QZZ -8.4124 QXY 25.7288 QXZ 19.6278 QYZ 13.8177 Octapole Moments (Debye-Ang^2) XXX 35.2320 XXY -7.5601 XYY 7.3518 YYY -9.8787 XXZ 24.9354 XYZ 10.8483 YYZ 28.6336 XZZ -5.6325 YZZ -2.4309 ZZZ 28.9572 Traceless Octapole Moments (Debye-Ang^2) XXX 195.9180 YYY 30.6469 ZZZ -308.3774 XXY -53.7920 XXZ 126.4518 XYY -0.5764 XYZ 162.7241 XZZ -195.3416 YYZ 181.9256 YZZ 23.1450 Hexadecapole Moments (Debye-Ang^3) XXXX -5582.6257 XXXY -144.5089 XXYY -1112.7902 XYYY -146.3564 YYYY -1018.7550 XXXZ 104.3350 XXYZ 63.4921 XYYZ 44.7917 YYYZ 118.5027 XXZZ -981.7633 XYZZ -44.1146 YYZZ -212.8530 XZZZ 48.7773 YZZZ 66.7647 ZZZZ -316.0641 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 980.1083 XXXY -99.3382 XXXZ 2049.4948 XXYY -1116.0838 XXYZ 2946.7467 XXZZ 135.9755 XYYY -293.3228 XYYZ 1734.5667 XYZZ 392.6610 XZZZ -3784.0616 YYYY 236.2462 YYYZ 1283.0205 YYZZ 879.8377 YZZZ -4229.7672 ZZZZ -1015.8132 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:46:17 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:46:18 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0000231 -0.0001002 -0.0002937 C 2 0.0002595 -0.0002024 -0.0001105 H 3 0.0000897 0.0000780 0.0002107 H 4 -0.0000266 -0.0000991 -0.0001404 N 5 -0.0003615 0.0002604 0.0001260 H 6 0.0000576 0.0000704 0.0000463 N 7 -0.0000834 0.0002528 -0.0000191 H 8 -0.0000660 -0.0002194 0.0000883 H 9 -0.0000320 0.0000557 -0.0001137 C 10 -0.0001654 0.0001087 0.0000433 H 11 0.0004617 0.0000065 0.0001920 H 12 -0.0000568 0.0001568 -0.0001174 C 13 0.0002962 -0.0001748 0.0002418 H 14 0.0000837 -0.0000655 0.0000243 H 15 -0.0006648 0.0000061 -0.0002663 C 16 -0.0002545 -0.0002648 0.0003657 H 17 0.0003308 0.0001133 0.0001584 H 18 0.0000825 0.0000749 -0.0000521 C 19 0.0000568 0.0001320 0.0000120 H 20 -0.0000560 0.0001069 -0.0000706 H 21 -0.0000193 -0.0000088 -0.0004007 H 22 -0.0000146 0.0000385 0.0000692 C 23 -0.0000586 -0.0000739 0.0000075 H 24 0.0000169 -0.0000520 -0.0000664 H 25 0.0000585 -0.0000684 0.0000279 C 26 -0.0000093 0.0001429 -0.0001250 H 27 0.0000535 -0.0001230 0.0002297 H 28 0.0000100 -0.0000534 -0.0001070 C 29 -0.0000305 -0.0000894 0.0001027 H 30 -0.0000059 0.0000827 0.0001328 H 31 -0.0001197 -0.0000536 0.0000540 H 32 -0.0000540 0.0001324 -0.0002552 C 33 0.0001414 0.0000773 0.0000202 O 34 0.0000828 -0.0000583 -0.0000489 O 35 -0.0000259 -0.0001896 0.0000342 E(HF) = -662.4488018 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000231 0.0002595 0.0000897 -0.0000266 -0.0003615 0.0000576 2 -0.0001002 -0.0002024 0.0000780 -0.0000991 0.0002604 0.0000704 3 -0.0002937 -0.0001105 0.0002107 -0.0001404 0.0001260 0.0000463 7 8 9 10 11 12 1 -0.0000834 -0.0000660 -0.0000320 -0.0001654 0.0004617 -0.0000568 2 0.0002528 -0.0002194 0.0000557 0.0001087 0.0000065 0.0001568 3 -0.0000191 0.0000883 -0.0001137 0.0000433 0.0001920 -0.0001174 13 14 15 16 17 18 1 0.0002962 0.0000837 -0.0006648 -0.0002545 0.0003308 0.0000825 2 -0.0001748 -0.0000655 0.0000061 -0.0002648 0.0001133 0.0000749 3 0.0002418 0.0000243 -0.0002663 0.0003657 0.0001584 -0.0000521 19 20 21 22 23 24 1 0.0000568 -0.0000560 -0.0000193 -0.0000146 -0.0000586 0.0000169 2 0.0001320 0.0001069 -0.0000088 0.0000385 -0.0000739 -0.0000520 3 0.0000120 -0.0000706 -0.0004007 0.0000692 0.0000075 -0.0000664 25 26 27 28 29 30 1 0.0000585 -0.0000093 0.0000535 0.0000100 -0.0000305 -0.0000059 2 -0.0000684 0.0001429 -0.0001230 -0.0000534 -0.0000894 0.0000827 3 0.0000279 -0.0001250 0.0002297 -0.0001070 0.0001027 0.0001328 31 32 33 34 35 1 -0.0001197 -0.0000540 0.0001414 0.0000828 -0.0000259 2 -0.0000536 0.0001324 0.0000773 -0.0000583 -0.0001896 3 0.0000540 -0.0002552 0.0000202 -0.0000489 0.0000342 Max gradient component = 6.648E-004 RMS gradient = 1.611E-004 Gradient time: CPU 7.66 s wall 7651.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:46:25 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:46:26 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:46:26 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.06E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:46:27 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4498669246 1.33E-004 2 -662.4488015523 2.24E-005 3 -662.4488048957 1.05E-005 4 -662.4488053133 4.67E-006 5 -662.4488054110 8.38E-007 6 -662.4488054125 4.13E-007 7 -662.4488053491 1.79E-007 8 -662.4488053043 4.96E-008 Convergence criterion met --------------------------------------- SCF time: CPU 16.99 s wall 17134.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:46:45 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898652 2 C 1.191504 3 H 0.363542 4 H 0.345878 5 N -0.948011 6 H 0.441563 7 N -0.927212 8 H 0.454938 9 H 0.344960 10 C -0.170870 11 H 0.224696 12 H 0.274058 13 C -0.469684 14 H 0.197152 15 H 0.286854 16 C -0.594943 17 H 0.191028 18 H 0.217300 19 C -0.533126 20 H 0.223920 21 H 0.210132 22 H 0.230557 23 C -0.380321 24 H 0.207247 25 H 0.214736 26 C -0.426835 27 H 0.196049 28 H 0.198808 29 C -0.579861 30 H 0.193679 31 H 0.192328 32 H 0.196287 33 C 0.889750 34 O -0.784345 35 O -0.773105 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.6866 Y 3.3879 Z 3.1591 Tot 6.5895 Quadrupole Moments (Debye-Ang) XX -80.6863 XY 8.5690 YY -81.6031 XZ 6.5295 YZ 4.6261 ZZ -85.3384 Traceless Quadrupole Moments (Debye-Ang) QXX 5.5689 QYY 2.8186 QZZ -8.3875 QXY 25.7071 QXZ 19.5886 QYZ 13.8782 Octapole Moments (Debye-Ang^2) XXX 35.5930 XXY -7.5796 XYY 7.3873 YYY -9.9789 XXZ 24.8783 XYZ 10.8389 YYZ 28.6320 XZZ -5.5902 YZZ -2.4517 ZZZ 28.9235 Traceless Octapole Moments (Debye-Ang^2) XXX 197.3844 YYY 30.4084 ZZZ -308.0513 XXY -53.6640 XXZ 125.8729 XYY -1.3606 XYZ 162.5829 XZZ -196.0238 YYZ 182.1784 YZZ 23.2556 Hexadecapole Moments (Debye-Ang^3) XXXX -5589.0926 XXXY -143.6301 XXYY -1113.4106 XYYY -145.5102 YYYY -1016.9927 XXXZ 103.7347 XXYZ 63.4419 XYYZ 44.5394 YYYZ 118.2244 XXZZ -983.0558 XYZZ -43.8041 YYZZ -212.5274 XZZZ 48.2977 YZZZ 66.7719 ZZZZ -316.2244 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 982.9122 XXXY -98.6607 XXXZ 2046.4128 XXYY -1101.6578 XXYZ 2946.4080 XXZZ 118.7456 XYYY -296.0696 XYYZ 1728.0581 XYZZ 394.7303 XZZZ -3774.4709 YYYY 216.8514 YYYZ 1268.5772 YYZZ 884.8065 YZZZ -4214.9852 ZZZZ -1003.5521 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:46:45 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:46:46 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0001318 -0.0000953 0.0000763 C 2 0.0001517 -0.0001089 0.0001247 H 3 0.0000158 0.0000830 0.0000709 H 4 -0.0000062 -0.0001120 -0.0001353 N 5 -0.0000997 0.0000881 0.0000883 H 6 0.0000750 0.0000654 0.0000321 N 7 -0.0002219 0.0002713 -0.0002197 H 8 -0.0000351 -0.0001587 -0.0000188 H 9 0.0000841 -0.0001315 -0.0000005 C 10 -0.0000014 0.0000944 -0.0000979 H 11 -0.0000915 -0.0000140 -0.0000422 H 12 -0.0000022 0.0000160 0.0001525 C 13 -0.0001242 0.0000538 -0.0000804 H 14 0.0000319 -0.0000025 -0.0000435 H 15 -0.0000910 0.0000083 0.0000384 C 16 -0.0000058 0.0000232 -0.0002994 H 17 0.0002560 0.0000062 0.0000872 H 18 -0.0000337 -0.0001890 0.0000697 C 19 0.0001140 0.0001209 -0.0002136 H 20 0.0001004 -0.0003023 0.0003982 H 21 -0.0000382 0.0000768 0.0001943 H 22 0.0001032 -0.0001107 -0.0001522 C 23 -0.0000575 -0.0000278 0.0001980 H 24 -0.0000205 0.0001128 0.0001272 H 25 -0.0001129 0.0002361 -0.0003069 C 26 0.0000139 -0.0000017 -0.0000585 H 27 -0.0000018 -0.0000637 0.0000627 H 28 -0.0000007 -0.0000083 0.0000577 C 29 0.0000167 0.0000791 0.0000684 H 30 -0.0000196 -0.0000372 -0.0001037 H 31 -0.0000738 -0.0000427 0.0000162 H 32 0.0000053 0.0000284 -0.0000198 C 33 -0.0000873 0.0000268 -0.0001402 O 34 -0.0001077 0.0001875 0.0000192 O 35 0.0001331 -0.0001719 0.0000508 E(HF) = -662.4488053 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0001318 0.0001517 0.0000158 -0.0000062 -0.0000997 0.0000750 2 -0.0000953 -0.0001089 0.0000830 -0.0001120 0.0000881 0.0000654 3 0.0000763 0.0001247 0.0000709 -0.0001353 0.0000883 0.0000321 7 8 9 10 11 12 1 -0.0002219 -0.0000351 0.0000841 -0.0000014 -0.0000915 -0.0000022 2 0.0002713 -0.0001587 -0.0001315 0.0000944 -0.0000140 0.0000160 3 -0.0002197 -0.0000188 -0.0000005 -0.0000979 -0.0000422 0.0001525 13 14 15 16 17 18 1 -0.0001242 0.0000319 -0.0000910 -0.0000058 0.0002560 -0.0000337 2 0.0000538 -0.0000025 0.0000083 0.0000232 0.0000062 -0.0001890 3 -0.0000804 -0.0000435 0.0000384 -0.0002994 0.0000872 0.0000697 19 20 21 22 23 24 1 0.0001140 0.0001004 -0.0000382 0.0001032 -0.0000575 -0.0000205 2 0.0001209 -0.0003023 0.0000768 -0.0001107 -0.0000278 0.0001128 3 -0.0002136 0.0003982 0.0001943 -0.0001522 0.0001980 0.0001272 25 26 27 28 29 30 1 -0.0001129 0.0000139 -0.0000018 -0.0000007 0.0000167 -0.0000196 2 0.0002361 -0.0000017 -0.0000637 -0.0000083 0.0000791 -0.0000372 3 -0.0003069 -0.0000585 0.0000627 0.0000577 0.0000684 -0.0001037 31 32 33 34 35 1 -0.0000738 0.0000053 -0.0000873 -0.0001077 0.0001331 2 -0.0000427 0.0000284 0.0000268 0.0001875 -0.0001719 3 0.0000162 -0.0000198 -0.0001402 0.0000192 0.0000508 Max gradient component = 3.982E-004 RMS gradient = 1.200E-004 Gradient time: CPU 7.59 s wall 7611.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:46:53 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:46:54 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:46:54 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.05E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:46:54 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4494976512 8.83E-005 2 -662.4488058472 1.59E-005 3 -662.4488076759 4.34E-006 4 -662.4488078485 1.65E-006 5 -662.4488078531 2.99E-007 6 -662.4488078708 1.17E-007 7 -662.4488078120 4.85E-008 Convergence criterion met --------------------------------------- SCF time: CPU 14.81 s wall 15011.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:47:10 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898520 2 C 1.191469 3 H 0.363493 4 H 0.345932 5 N -0.948048 6 H 0.441554 7 N -0.927122 8 H 0.454895 9 H 0.344939 10 C -0.170890 11 H 0.224743 12 H 0.274062 13 C -0.469727 14 H 0.197117 15 H 0.286910 16 C -0.595100 17 H 0.191177 18 H 0.217334 19 C -0.533361 20 H 0.224110 21 H 0.210135 22 H 0.230579 23 C -0.380443 24 H 0.207174 25 H 0.215001 26 C -0.426740 27 H 0.195995 28 H 0.198710 29 C -0.579773 30 H 0.193535 31 H 0.192412 32 H 0.196222 33 C 0.889691 34 O -0.784262 35 O -0.773204 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.6838 Y 3.3900 Z 3.1607 Tot 6.5894 Quadrupole Moments (Debye-Ang) XX -80.7094 XY 8.5556 YY -81.5987 XZ 6.5185 YZ 4.6203 ZZ -85.3392 Traceless Quadrupole Moments (Debye-Ang) QXX 5.5191 QYY 2.8512 QZZ -8.3704 QXY 25.6667 QXZ 19.5555 QYZ 13.8608 Octapole Moments (Debye-Ang^2) XXX 35.5179 XXY -7.6359 XYY 7.3677 YYY -9.9509 XXZ 24.8277 XYZ 10.8147 YYZ 28.6410 XZZ -5.5723 YZZ -2.4514 ZZZ 29.0056 Traceless Octapole Moments (Debye-Ang^2) XXX 196.9484 YYY 31.0802 ZZZ -307.1848 XXY -54.4240 XXZ 124.9922 XYY -1.4242 XYZ 162.2207 XZZ -195.5241 YYZ 182.1926 YZZ 23.3438 Hexadecapole Moments (Debye-Ang^3) XXXX -5586.3935 XXXY -143.6610 XXYY -1112.9928 XYYY -145.4379 YYYY -1016.9197 XXXZ 103.5258 XXYZ 63.4334 XYYZ 44.4025 YYYZ 118.3265 XXZZ -982.7384 XYZZ -43.7200 YYZZ -212.6848 XZZZ 48.1252 YZZZ 66.9165 ZZZZ -316.9223 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 986.2997 XXXY -107.5585 XXXZ 2047.8013 XXYY -1104.6216 XXYZ 2944.1110 XXZZ 118.3219 XYYY -294.1281 XYYZ 1721.4641 XYZZ 401.6866 XZZZ -3769.2654 YYYY 223.5879 YYYZ 1275.0864 YYZZ 881.0337 YZZZ -4219.1975 ZZZZ -999.3555 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:47:11 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:47:11 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0001559 -0.0001579 0.0001114 C 2 -0.0002190 0.0001071 -0.0002512 H 3 0.0000333 0.0000675 0.0001346 H 4 0.0000037 -0.0000034 0.0000048 N 5 0.0000256 -0.0000153 0.0000079 H 6 0.0000348 0.0000171 0.0000005 N 7 -0.0001368 0.0000863 -0.0001009 H 8 0.0000028 -0.0000149 0.0000098 H 9 0.0001445 -0.0000831 0.0001585 C 10 0.0001266 -0.0000393 0.0000268 H 11 -0.0002544 -0.0000423 -0.0001035 H 12 0.0000253 -0.0000444 0.0000917 C 13 -0.0002005 0.0001581 -0.0000278 H 14 -0.0000494 0.0000621 -0.0000339 H 15 0.0002564 -0.0000289 0.0001367 C 16 0.0001639 -0.0000056 -0.0002054 H 17 -0.0001547 0.0000200 -0.0000818 H 18 -0.0000090 -0.0000225 -0.0000457 C 19 0.0000071 -0.0001078 0.0000012 H 20 -0.0000242 0.0000396 -0.0000178 H 21 0.0000550 -0.0000563 0.0001736 H 22 -0.0000006 0.0000015 0.0000419 C 23 -0.0000033 0.0000130 -0.0000501 H 24 0.0000110 0.0000249 -0.0000067 H 25 0.0000067 -0.0000082 0.0000004 C 26 0.0001359 0.0000072 -0.0000591 H 27 0.0000401 -0.0001167 0.0001678 H 28 0.0000258 -0.0001217 -0.0001416 C 29 -0.0001249 -0.0000836 0.0000278 H 30 -0.0000347 0.0001485 0.0001742 H 31 0.0000725 0.0000347 0.0000024 H 32 -0.0000565 0.0001192 -0.0001755 C 33 -0.0000630 0.0001057 0.0000575 O 34 -0.0000680 0.0000779 -0.0000455 O 35 0.0000721 -0.0001383 0.0000168 E(HF) = -662.4488078 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0001559 -0.0002190 0.0000333 0.0000037 0.0000256 0.0000348 2 -0.0001579 0.0001071 0.0000675 -0.0000034 -0.0000153 0.0000171 3 0.0001114 -0.0002512 0.0001346 0.0000048 0.0000079 0.0000005 7 8 9 10 11 12 1 -0.0001368 0.0000028 0.0001445 0.0001266 -0.0002544 0.0000253 2 0.0000863 -0.0000149 -0.0000831 -0.0000393 -0.0000423 -0.0000444 3 -0.0001009 0.0000098 0.0001585 0.0000268 -0.0001035 0.0000917 13 14 15 16 17 18 1 -0.0002005 -0.0000494 0.0002564 0.0001639 -0.0001547 -0.0000090 2 0.0001581 0.0000621 -0.0000289 -0.0000056 0.0000200 -0.0000225 3 -0.0000278 -0.0000339 0.0001367 -0.0002054 -0.0000818 -0.0000457 19 20 21 22 23 24 1 0.0000071 -0.0000242 0.0000550 -0.0000006 -0.0000033 0.0000110 2 -0.0001078 0.0000396 -0.0000563 0.0000015 0.0000130 0.0000249 3 0.0000012 -0.0000178 0.0001736 0.0000419 -0.0000501 -0.0000067 25 26 27 28 29 30 1 0.0000067 0.0001359 0.0000401 0.0000258 -0.0001249 -0.0000347 2 -0.0000082 0.0000072 -0.0001167 -0.0001217 -0.0000836 0.0001485 3 0.0000004 -0.0000591 0.0001678 -0.0001416 0.0000278 0.0001742 31 32 33 34 35 1 0.0000725 -0.0000565 -0.0000630 -0.0000680 0.0000721 2 0.0000347 0.0001192 0.0001057 0.0000779 -0.0001383 3 0.0000024 -0.0001755 0.0000575 -0.0000455 0.0000168 Max gradient component = 2.564E-004 RMS gradient = 9.819E-005 Gradient time: CPU 7.60 s wall 7611.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:47:19 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:47:19 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:47:20 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.05E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:47:20 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4482704610 1.49E-004 2 -662.4488057552 2.54E-005 3 -662.4488104507 7.75E-006 4 -662.4488108106 4.68E-006 5 -662.4488108974 5.25E-007 6 -662.4488109114 1.85E-007 7 -662.4488108819 7.44E-008 Convergence criterion met --------------------------------------- SCF time: CPU 15.57 s wall 15772.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:47:37 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898554 2 C 1.191674 3 H 0.363481 4 H 0.345925 5 N -0.947941 6 H 0.441403 7 N -0.927235 8 H 0.455082 9 H 0.344864 10 C -0.170763 11 H 0.224634 12 H 0.273947 13 C -0.469868 14 H 0.197132 15 H 0.287040 16 C -0.595022 17 H 0.191139 18 H 0.217383 19 C -0.533256 20 H 0.224059 21 H 0.210012 22 H 0.230512 23 C -0.380348 24 H 0.206841 25 H 0.215154 26 C -0.426847 27 H 0.196093 28 H 0.198715 29 C -0.579806 30 H 0.193522 31 H 0.192417 32 H 0.196296 33 C 0.889711 34 O -0.784240 35 O -0.773157 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.6740 Y 3.3939 Z 3.1678 Tot 6.5879 Quadrupole Moments (Debye-Ang) XX -80.7538 XY 8.5431 YY -81.5848 XZ 6.5191 YZ 4.6041 ZZ -85.3514 Traceless Quadrupole Moments (Debye-Ang) QXX 5.4286 QYY 2.9356 QZZ -8.3642 QXY 25.6294 QXZ 19.5574 QYZ 13.8122 Octapole Moments (Debye-Ang^2) XXX 35.1646 XXY -7.7042 XYY 7.3043 YYY -9.8655 XXZ 24.8454 XYZ 10.7360 YYZ 28.6990 XZZ -5.5572 YZZ -2.4348 ZZZ 29.1821 Traceless Octapole Moments (Debye-Ang^2) XXX 195.2644 YYY 32.0580 ZZZ -306.8070 XXY -55.5495 XXZ 124.5011 XYY -1.1706 XYZ 161.0394 XZZ -194.0938 YYZ 182.3059 YZZ 23.4915 Hexadecapole Moments (Debye-Ang^3) XXXX -5578.2209 XXXY -144.1469 XXYY -1111.8999 XYYY -145.8085 YYYY -1017.3771 XXXZ 104.1399 XXYZ 63.4322 XYYZ 44.3811 YYYZ 118.6672 XXZZ -981.7193 XYZZ -43.7053 YYZZ -213.2202 XZZZ 48.3252 YZZZ 67.2802 ZZZZ -318.8443 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 999.3186 XXXY -120.6860 XXXZ 2076.6135 XXYY -1118.7903 XXYZ 2923.8887 XXZZ 119.4718 XYYY -295.1638 XYYZ 1707.3200 XYZZ 415.8497 XZZZ -3783.9335 YYYY 247.0629 YYYZ 1250.5851 YYZZ 871.7274 YZZZ -4174.4738 ZZZZ -991.1992 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:47:37 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:47:38 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 -0.0001812 -0.0000214 -0.0002158 C 2 -0.0000986 0.0000433 -0.0001946 H 3 0.0000324 0.0000512 0.0001153 H 4 -0.0000081 0.0000413 0.0000545 N 5 0.0000649 -0.0000274 0.0000126 H 6 -0.0000072 0.0000273 -0.0000009 N 7 0.0000379 -0.0001415 0.0001775 H 8 0.0000380 0.0000172 0.0000445 H 9 0.0000215 0.0000962 0.0000267 C 10 0.0000438 -0.0000371 0.0000712 H 11 0.0000041 -0.0000444 0.0000113 H 12 0.0000108 -0.0000010 -0.0000980 C 13 0.0000142 0.0000417 0.0001286 H 14 -0.0000426 0.0000166 0.0000490 H 15 0.0000364 -0.0000281 -0.0000261 C 16 0.0000790 -0.0000194 0.0000619 H 17 -0.0001469 0.0000285 -0.0000576 H 18 0.0000268 0.0000467 -0.0000594 C 19 0.0001059 -0.0000151 -0.0000740 H 20 -0.0000054 -0.0000204 0.0001032 H 21 0.0000603 -0.0000824 -0.0000941 H 22 0.0000342 -0.0000756 -0.0000947 C 23 -0.0001307 -0.0000650 0.0000374 H 24 -0.0000103 0.0000945 0.0001155 H 25 -0.0000204 0.0000125 -0.0000772 C 26 0.0001003 0.0000389 0.0000487 H 27 -0.0000036 0.0000212 0.0000375 H 28 0.0000060 -0.0000765 -0.0001072 C 29 -0.0001031 -0.0000625 -0.0000346 H 30 0.0000043 0.0000899 0.0001176 H 31 0.0000739 0.0000594 -0.0000307 H 32 -0.0000084 -0.0000085 -0.0000492 C 33 0.0001307 -0.0000150 -0.0000301 O 34 -0.0001807 0.0001209 0.0000038 O 35 0.0000220 -0.0001059 0.0000275 E(HF) = -662.4488109 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001812 -0.0000986 0.0000324 -0.0000081 0.0000649 -0.0000072 2 -0.0000214 0.0000433 0.0000512 0.0000413 -0.0000274 0.0000273 3 -0.0002158 -0.0001946 0.0001153 0.0000545 0.0000126 -0.0000009 7 8 9 10 11 12 1 0.0000379 0.0000380 0.0000215 0.0000438 0.0000041 0.0000108 2 -0.0001415 0.0000172 0.0000962 -0.0000371 -0.0000444 -0.0000010 3 0.0001775 0.0000445       !"#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopqrsuwxyz{|}~ 0.0000267 0.0000712 0.0000113 -0.0000980 13 14 15 16 17 18 1 0.0000142 -0.0000426 0.0000364 0.0000790 -0.0001469 0.0000268 2 0.0000417 0.0000166 -0.0000281 -0.0000194 0.0000285 0.0000467 3 0.0001286 0.0000490 -0.0000261 0.0000619 -0.0000576 -0.0000594 19 20 21 22 23 24 1 0.0001059 -0.0000054 0.0000603 0.0000342 -0.0001307 -0.0000103 2 -0.0000151 -0.0000204 -0.0000824 -0.0000756 -0.0000650 0.0000945 3 -0.0000740 0.0001032 -0.0000941 -0.0000947 0.0000374 0.0001155 25 26 27 28 29 30 1 -0.0000204 0.0001003 -0.0000036 0.0000060 -0.0001031 0.0000043 2 0.0000125 0.0000389 0.0000212 -0.0000765 -0.0000625 0.0000899 3 -0.0000772 0.0000487 0.0000375 -0.0001072 -0.0000346 0.0001176 31 32 33 34 35 1 0.0000739 -0.0000084 0.0001307 -0.0001807 0.0000220 2 0.0000594 -0.0000085 -0.0000150 0.0001209 -0.0001059 3 -0.0000307 -0.0000492 -0.0000301 0.0000038 0.0000275 Max gradient component = 2.158E-004 RMS gradient = 7.487E-005 Gradient time: CPU 7.64 s wall 7671.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:47:45 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:47:46 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:47:46 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.05E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:47:47 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4487698080 2.15E-004 2 -662.4488042653 3.49E-005 3 -662.4488133776 9.59E-006 4 -662.4488142053 3.20E-006 5 -662.4488142390 8.72E-007 6 -662.4488142281 3.18E-007 7 -662.4488142003 1.84E-007 8 -662.4488142256 4.98E-008 Convergence criterion met --------------------------------------- SCF time: CPU 17.11 s wall 17224.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:48:05 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898675 2 C 1.192015 3 H 0.363565 4 H 0.345868 5 N -0.948051 6 H 0.441594 7 N -0.927042 8 H 0.454710 9 H 0.344992 10 C -0.170889 11 H 0.224643 12 H 0.273914 13 C -0.469979 14 H 0.197160 15 H 0.287236 16 C -0.594885 17 H 0.191047 18 H 0.217341 19 C -0.533266 20 H 0.224071 21 H 0.209962 22 H 0.230483 23 C -0.380431 24 H 0.206326 25 H 0.215603 26 C -0.426843 27 H 0.196102 28 H 0.198763 29 C -0.579819 30 H 0.193541 31 H 0.192372 32 H 0.196314 33 C 0.889781 34 O -0.784167 35 O -0.773358 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.6641 Y 3.3952 Z 3.1792 Tot 6.5870 Quadrupole Moments (Debye-Ang) XX -80.8053 XY 8.5269 YY -81.5930 XZ 6.5069 YZ 4.6188 ZZ -85.3671 Traceless Quadrupole Moments (Debye-Ang) QXX 5.3494 QYY 2.9863 QZZ -8.3358 QXY 25.5807 QXZ 19.5206 QYZ 13.8563 Octapole Moments (Debye-Ang^2) XXX 34.8116 XXY -7.7808 XYY 7.1923 YYY -9.8834 XXZ 24.8966 XYZ 10.6399 YYZ 28.8023 XZZ -5.5278 YZZ -2.4643 ZZZ 29.4037 Traceless Octapole Moments (Debye-Ang^2) XXX 193.8898 YYY 32.9055 ZZZ -306.8687 XXY -56.3263 XXZ 124.1415 XYY -1.5441 XYZ 159.5992 XZZ -192.3457 YYZ 182.7272 YZZ 23.4208 Hexadecapole Moments (Debye-Ang^3) XXXX -5569.7295 XXXY -144.3083 XXYY -1110.6020 XYYY -145.9289 YYYY -1017.1671 XXXZ 104.7517 XXYZ 63.4612 XYYZ 44.2814 YYYZ 119.0618 XXZZ -980.9669 XYZZ -43.5781 YYZZ -213.7504 XZZZ 48.3646 YZZZ 67.9218 ZZZZ -321.3862 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 1024.9728 XXXY -130.6804 XXXZ 2116.0261 XXYY -1127.7091 XXYZ 2920.5793 XXZZ 102.7363 XYYY -300.8478 XYYZ 1688.5859 XYZZ 431.5282 XZZZ -3804.6120 YYYY 263.9234 YYYZ 1272.9571 YYZZ 863.7856 YZZZ -4193.5364 ZZZZ -966.5219 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:48:06 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:48:06 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 -0.0004073 0.0001268 -0.0002595 C 2 0.0001712 0.0000174 0.0002573 H 3 0.0000111 0.0000604 0.0000231 H 4 -0.0000027 0.0000327 0.0000469 N 5 0.0000837 -0.0001300 -0.0000381 H 6 0.0000372 0.0000461 0.0000268 N 7 0.0000028 -0.0000172 0.0000598 H 8 -0.0000201 -0.0000816 -0.0000866 H 9 0.0000010 -0.0000023 -0.0000357 C 10 -0.0000062 0.0001004 0.0000969 H 11 0.0001088 0.0000168 0.0000388 H 12 -0.0000019 -0.0000201 -0.0001658 C 13 0.0000761 -0.0000824 0.0000683 H 14 0.0000004 -0.0000362 -0.0000266 H 15 -0.0001606 -0.0000190 -0.0000672 C 16 -0.0000596 0.0000907 0.0000046 H 17 0.0001193 -0.0000063 0.0000621 H 18 -0.0000034 -0.0001518 0.0000627 C 19 0.0000432 0.0000583 -0.0000363 H 20 -0.0000055 0.0000041 0.0000386 H 21 -0.0000128 0.0000304 -0.0001018 H 22 0.0000129 -0.0000250 -0.0000272 C 23 -0.0000801 -0.0000663 0.0000275 H 24 -0.0000082 0.0000335 0.0000353 H 25 -0.0000019 -0.0000049 -0.0000261 C 26 0.0000201 0.0000527 0.0000117 H 27 -0.0000036 0.0000033 0.0000326 H 28 -0.0000029 -0.0000179 -0.0000203 C 29 -0.0000049 0.0000055 0.0000072 H 30 0.0000103 0.0000066 0.0000019 H 31 -0.0000269 -0.0000119 0.0000040 H 32 0.0000035 0.0000020 -0.0000348 C 33 0.0002466 0.0000320 -0.0000725 O 34 -0.0002371 0.0002546 0.0000772 O 35 0.0000974 -0.0003013 0.0000156 E(HF) = -662.4488142 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0004073 0.0001712 0.0000111 -0.0000027 0.0000837 0.0000372 2 0.0001268 0.0000174 0.0000604 0.0000327 -0.0001300 0.0000461 3 -0.0002595 0.0002573 0.0000231 0.0000469 -0.0000381 0.0000268 7 8 9 10 11 12 1 0.0000028 -0.0000201 0.0000010 -0.0000062 0.0001088 -0.0000019 2 -0.0000172 -0.0000816 -0.0000023 0.0001004 0.0000168 -0.0000201 3 0.0000598 -0.0000866 -0.0000357 0.0000969 0.0000388 -0.0001658 13 14 15 16 17 18 1 0.0000761 0.0000004 -0.0001606 -0.0000596 0.0001193 -0.0000034 2 -0.0000824 -0.0000362 -0.0000190 0.0000907 -0.0000063 -0.0001518 3 0.0000683 -0.0000266 -0.0000672 0.0000046 0.0000621 0.0000627 19 20 21 22 23 24 1 0.0000432 -0.0000055 -0.0000128 0.0000129 -0.0000801 -0.0000082 2 0.0000583 0.0000041 0.0000304 -0.0000250 -0.0000663 0.0000335 3 -0.0000363 0.0000386 -0.0001018 -0.0000272 0.0000275 0.0000353 25 26 27 28 29 30 1 -0.0000019 0.0000201 -0.0000036 -0.0000029 -0.0000049 0.0000103 2 -0.0000049 0.0000527 0.0000033 -0.0000179 0.0000055 0.0000066 3 -0.0000261 0.0000117 0.0000326 -0.0000203 0.0000072 0.0000019 31 32 33 34 35 1 -0.0000269 0.0000035 0.0002466 -0.0002371 0.0000974 2 -0.0000119 0.0000020 0.0000320 0.0002546 -0.0003013 3 0.0000040 -0.0000348 -0.0000725 0.0000772 0.0000156 Max gradient component = 4.073E-004 RMS gradient = 9.299E-005 Gradient time: CPU 7.64 s wall 7641.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:48:14 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:48:14 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:48:15 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.06E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:48:15 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4466689343 2.74E-004 2 -662.4487976636 4.85E-005 3 -662.4488151616 1.28E-005 4 -662.4488165237 5.09E-006 5 -662.4488166268 1.20E-006 6 -662.4488166160 4.80E-007 7 -662.4488166274 2.07E-007 8 -662.4488166243 7.44E-008 Convergence criterion met --------------------------------------- SCF time: CPU 17.37 s wall 17695.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:48:34 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898518 2 C 1.191404 3 H 0.363608 4 H 0.345792 5 N -0.947978 6 H 0.441862 7 N -0.926810 8 H 0.454451 9 H 0.345037 10 C -0.171072 11 H 0.224670 12 H 0.274076 13 C -0.469915 14 H 0.197199 15 H 0.287100 16 C -0.595003 17 H 0.191158 18 H 0.217371 19 C -0.533066 20 H 0.224059 21 H 0.210081 22 H 0.230454 23 C -0.380383 24 H 0.205617 25 H 0.216113 26 C -0.426652 27 H 0.196046 28 H 0.198752 29 C -0.579771 30 H 0.193475 31 H 0.192379 32 H 0.196256 33 C 0.889573 34 O -0.783914 35 O -0.773449 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.6535 Y 3.3918 Z 3.1910 Tot 6.5834 Quadrupole Moments (Debye-Ang) XX -80.8548 XY 8.4961 YY -81.6192 XZ 6.4974 YZ 4.6102 ZZ -85.3934 Traceless Quadrupole Moments (Debye-Ang) QXX 5.3031 QYY 3.0099 QZZ -8.3130 QXY 25.4884 QXZ 19.4921 QYZ 13.8307 Octapole Moments (Debye-Ang^2) XXX 34.5311 XXY -7.9292 XYY 7.0830 YYY -9.9861 XXZ 24.9354 XYZ 10.5030 YYZ 28.9049 XZZ -5.4899 YZZ -2.4974 ZZZ 29.7090 Traceless Octapole Moments (Debye-Ang^2) XXX 192.8480 YYY 33.9236 ZZZ -306.3088 XXY -57.7001 XXZ 123.3835 XYY -2.1273 XYZ 157.5443 XZZ -190.7207 YYZ 182.9253 YZZ 23.7766 Hexadecapole Moments (Debye-Ang^3) XXXX -5562.3635 XXXY -145.0275 XXYY -1109.5453 XYYY -146.2855 YYYY -1016.9594 XXXZ 105.1649 XXYZ 63.4419 XYYZ 44.0007 YYYZ 119.5128 XXZZ -980.7190 XYZZ -43.4653 YYZZ -214.4319 XZZZ 48.2306 YZZZ 68.7052 ZZZZ -324.8136 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 1066.5703 XXXY -162.8617 XXXZ 2159.4854 XXYY -1139.3760 XXYZ 2897.0791 XXZZ 72.8057 XYYY -294.9582 XYYZ 1659.1280 XYZZ 457.8199 XZZZ -3818.6133 YYYY 281.7971 YYYZ 1255.8844 YYZZ 857.5789 YZZZ -4152.9635 ZZZZ -930.3845 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:48:34 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:48:35 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 -0.0002804 0.0000587 -0.0002061 C 2 0.0002182 -0.0001313 0.0002295 H 3 -0.0000044 0.0000170 -0.0000098 H 4 -0.0000037 -0.0000126 0.0000096 N 5 -0.0000089 0.0000213 -0.0000297 H 6 -0.0000341 0.0000410 0.0000066 N 7 0.0001147 -0.0001393 0.0000599 H 8 0.0000005 0.0001512 0.0000026 H 9 -0.0000865 0.0000287 -0.0000991 C 10 -0.0000647 0.0001110 -0.0001061 H 11 0.0001583 0.0000271 0.0000460 H 12 -0.0000169 0.0000414 0.0000232 C 13 0.0000376 -0.0001656 0.0001212 H 14 0.0000319 -0.0000803 -0.0001228 H 15 -0.0001165 0.0000407 -0.0000462 C 16 0.0000932 0.0000572 0.0001232 H 17 -0.0000696 -0.0000838 -0.0000652 H 18 0.0000239 -0.0000181 0.0000214 C 19 0.0000420 0.0001649 -0.0000746 H 20 0.0001030 -0.0002145 0.0002515 H 21 -0.0000162 0.0000507 0.0000232 H 22 0.0000321 -0.0001338 -0.0001698 C 23 -0.0000678 -0.0001042 0.0000731 H 24 -0.0000167 0.0001489 0.0001744 H 25 -0.0000979 0.0002067 -0.0002436 C 26 0.0000616 0.0000878 -0.0000769 H 27 0.0000616 -0.0001744 0.0002147 H 28 0.0000103 -0.0001139 -0.0001077 C 29 -0.0000082 -0.0000101 0.0000925 H 30 -0.0000112 0.0000811 0.0000727 H 31 -0.0000723 -0.0000694 0.0000391 H 32 -0.0000571 0.0001504 -0.0001939 C 33 0.0000539 -0.0000519 -0.0000721 O 34 0.0000062 -0.0000382 0.0000078 O 35 -0.0000160 0.0000555 0.0000315 E(HF) = -662.4488166 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0002804 0.0002182 -0.0000044 -0.0000037 -0.0000089 -0.0000341 2 0.0000587 -0.0001313 0.0000170 -0.0000126 0.0000213 0.0000410 3 -0.0002061 0.0002295 -0.0000098 0.0000096 -0.0000297 0.0000066 7 8 9 10 11 12 1 0.0001147 0.0000005 -0.0000865 -0.0000647 0.0001583 -0.0000169 2 -0.0001393 0.0001512 0.0000287 0.0001110 0.0000271 0.0000414 3 0.0000599 0.0000026 -0.0000991 -0.0001061 0.0000460 0.0000232 13 14 15 16 17 18 1 0.0000376 0.0000319 -0.0001165 0.0000932 -0.0000696 0.0000239 2 -0.0001656 -0.0000803 0.0000407 0.0000572 -0.0000838 -0.0000181 3 0.0001212 -0.0001228 -0.0000462 0.0001232 -0.0000652 0.0000214 19 20 21 22 23 24 1 0.0000420 0.0001030 -0.0000162 0.0000321 -0.0000678 -0.0000167 2 0.0001649 -0.0002145 0.0000507 -0.0001338 -0.0001042 0.0001489 3 -0.0000746 0.0002515 0.0000232 -0.0001698 0.0000731 0.0001744 25 26 27 28 29 30 1 -0.0000979 0.0000616 0.0000616 0.0000103 -0.0000082 -0.0000112 2 0.0002067 0.0000878 -0.0001744 -0.0001139 -0.0000101 0.0000811 3 -0.0002436 -0.0000769 0.0002147 -0.0001077 0.0000925 0.0000727 31 32 33 34 35 1 -0.0000723 -0.0000571 0.0000539 0.0000062 -0.0000160 2 -0.0000694 0.0001504 -0.0000519 -0.0000382 0.0000555 3 0.0000391 -0.0001939 -0.0000721 0.0000078 0.0000315 Max gradient component = 2.804E-004 RMS gradient = 1.040E-004 Gradient time: CPU 7.69 s wall 7691.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:48:43 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:48:43 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:48:44 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.05E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:48:44 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4501960382 2.16E-004 2 -662.4488080031 3.41E-005 3 -662.4488163937 1.29E-005 4 -662.4488172764 7.06E-006 5 -662.4488174627 1.40E-006 6 -662.4488174765 6.85E-007 7 -662.4488173937 2.69E-007 8 -662.4488173661 8.85E-008 Convergence criterion met --------------------------------------- SCF time: CPU 17.37 s wall 17495.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:49:03 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898260 2 C 1.190815 3 H 0.363609 4 H 0.345789 5 N -0.948327 6 H 0.442425 7 N -0.926366 8 H 0.453878 9 H 0.345204 10 C -0.171302 11 H 0.224756 12 H 0.274201 13 C -0.469904 14 H 0.197202 15 H 0.287087 16 C -0.595089 17 H 0.191228 18 H 0.217413 19 C -0.533283 20 H 0.224277 21 H 0.210178 22 H 0.230508 23 C -0.380645 24 H 0.205220 25 H 0.216749 26 C -0.427006 27 H 0.196281 28 H 0.198838 29 C -0.579932 30 H 0.193529 31 H 0.192338 32 H 0.196462 33 C 0.889437 34 O -0.783631 35 O -0.773678 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.6517 Y 3.3830 Z 3.1930 Tot 6.5786 Quadrupole Moments (Debye-Ang) XX -80.8728 XY 8.4868 YY -81.6637 XZ 6.4772 YZ 4.6405 ZZ -85.3930 Traceless Quadrupole Moments (Debye-Ang) QXX 5.3111 QYY 2.9385 QZZ -8.2495 QXY 25.4604 QXZ 19.4316 QYZ 13.9216 Octapole Moments (Debye-Ang^2) XXX 34.4381 XXY -8.0631 XYY 7.0020 YYY -10.1580 XXZ 24.9180 XYZ 10.4256 YYZ 28.9463 XZZ -5.4589 YZZ -2.5732 ZZZ 29.8061 Traceless Octapole Moments (Debye-Ang^2) XXX 192.7402 YYY 34.7789 ZZZ -305.9426 XXY -58.5634 XXZ 122.7589 XYY -2.9138 XYZ 156.3843 XZZ -189.8264 YYZ 183.1838 YZZ 23.7845 Hexadecapole Moments (Debye-Ang^3) XXXX -5561.9060 XXXY -144.4992 XXYY -1109.3241 XYYY -146.0354 YYYY -1015.6129 XXXZ 105.2166 XXYZ 63.3913 XYYZ 43.6847 YYYZ 119.5015 XXZZ -981.1449 XYZZ -43.2707 YYZZ -214.4338 XZZZ 47.9004 YZZZ 69.0349 ZZZZ -325.9744 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 1093.9308 XXXY -151.1738 XXXZ 2191.6659 XXYY -1142.7362 XXYZ 2877.6963 XXZZ 48.8055 XYYY -312.4777 XYYZ 1634.8711 XYZZ 463.6515 XZZZ -3826.5371 YYYY 284.3246 YYYZ 1212.4802 YYZZ 858.4117 YZZZ -4090.1765 ZZZZ -907.2171 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:49:03 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:49:04 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 0.0000179 -0.0000929 0.0000644 C 2 -0.0001351 0.0000765 -0.0000377 H 3 -0.0000039 -0.0000292 -0.0000368 H 4 0.0000115 -0.0000026 0.0000324 N 5 0.0000785 0.0000049 -0.0000676 H 6 -0.0000477 -0.0000399 -0.0000266 N 7 0.0000541 -0.0000910 -0.0000880 H 8 0.0000156 0.0002418 -0.0000046 H 9 0.0000301 -0.0000813 0.0001188 C 10 -0.0000802 -0.0000119 -0.0002522 H 11 0.0000822 0.0000435 0.0000199 H 12 -0.0000332 0.0000582 0.0002499 C 13 -0.0000360 -0.0001319 0.0000559 H 14 0.0000344 -0.0000423 -0.0001509 H 15 0.0001237 0.0000465 0.0000250 C 16 0.0001207 0.0000244 0.0000421 H 17 -0.0002145 -0.0000798 -0.0001168 H 18 0.0000278 0.0001042 -0.0000355 C 19 -0.0001167 -0.0000259 0.0001247 H 20 -0.0000221 -0.0000027 -0.0000658 H 21 -0.0000231 0.0000314 0.0001791 H 22 -0.0000453 -0.0000391 0.0000055 C 23 0.0001719 0.0001017 -0.0000449 H 24 -0.0000012 -0.0000254 -0.0000587 H 25 0.0000297 -0.0000475 0.0000679 C 26 -0.0001313 -0.0001071 0.0000585 H 27 -0.0001069 0.0001746 -0.0002247 H 28 -0.0000359 0.0001055 0.0002272 C 29 0.0001292 0.0000899 -0.0000744 H 30 0.0000298 -0.0001216 -0.0002191 H 31 -0.0000392 -0.0000352 -0.0000176 H 32 0.0001152 -0.0001792 0.0002338 C 33 -0.0002683 -0.0000724 0.0001008 O 34 0.0003955 -0.0003322 -0.0000785 O 35 -0.0001271 0.0004881 -0.0000056 E(HF) = -662.4488174 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000179 -0.0001351 -0.0000039 0.0000115 0.0000785 -0.0000477 2 -0.0000929 0.0000765 -0.0000292 -0.0000026 0.0000049 -0.0000399 3 0.0000644 -0.0000377 -0.0000368 0.0000324 -0.0000676 -0.0000266 7 8 9 10 11 12 1 0.0000541 0.0000156 0.0000301 -0.0000802 0.0000822 -0.0000332 2 -0.0000910 0.0002418 -0.0000813 -0.0000119 0.0000435 0.0000582 3 -0.0000880 -0.0000046 0.0001188 -0.0002522 0.0000199 0.0002499 13 14 15 16 17 18 1 -0.0000360 0.0000344 0.0001237 0.0001207 -0.0002145 0.0000278 2 -0.0001319 -0.0000423 0.0000465 0.0000244 -0.0000798 0.0001042 3 0.0000559 -0.0001509 0.0000250 0.0000421 -0.0001168 -0.0000355 19 20 21 22 23 24 1 -0.0001167 -0.0000221 -0.0000231 -0.0000453 0.0001719 -0.0000012 2 -0.0000259 -0.0000027 0.0000314 -0.0000391 0.0001017 -0.0000254 3 0.0001247 -0.0000658 0.0001791 0.0000055 -0.0000449 -0.0000587 25 26 27 28 29 30 1 0.0000297 -0.0001313 -0.0001069 -0.0000359 0.0001292 0.0000298 2 -0.0000475 -0.0001071 0.0001746 0.0001055 0.0000899 -0.0001216 3 0.0000679 0.0000585 -0.0002247 0.0002272 -0.0000744 -0.0002191 31 32 33 34 35 1 -0.0000392 0.0001152 -0.0002683 0.0003955 -0.0001271 2 -0.0000352 -0.0001792 -0.0000724 -0.0003322 0.0004881 3 -0.0000176 0.0002338 0.0001008 -0.0000785 -0.0000056 Max gradient component = 4.881E-004 RMS gradient = 1.231E-004 Gradient time: CPU 7.66 s wall 7661.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:49:11 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:49:12 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:49:12 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.05E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:49:13 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4470619602 1.85E-004 2 -662.4488099282 3.43E-005 3 -662.4488187689 8.93E-006 4 -662.4488193973 4.03E-006 5 -662.4488194680 7.97E-007 6 -662.4488194678 2.57E-007 7 -662.4488195393 1.05E-007 8 -662.4488195427 3.97E-008 Convergence criterion met --------------------------------------- SCF time: CPU 16.95 s wall 17084.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:49:31 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898217 2 C 1.190997 3 H 0.363550 4 H 0.345825 5 N -0.948282 6 H 0.442188 7 N -0.926615 8 H 0.454190 9 H 0.345096 10 C -0.171212 11 H 0.224807 12 H 0.274093 13 C -0.469767 14 H 0.197023 15 H 0.287104 16 C -0.594894 17 H 0.191104 18 H 0.217384 19 C -0.533194 20 H 0.224301 21 H 0.210031 22 H 0.230477 23 C -0.380638 24 H 0.204905 25 H 0.216984 26 C -0.426628 27 H 0.196128 28 H 0.198693 29 C -0.579759 30 H 0.193297 31 H 0.192486 32 H 0.196289 33 C 0.889597 34 O -0.783811 35 O -0.773531 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.6402 Y 3.3834 Z 3.2023 Tot 6.5752 Quadrupole Moments (Debye-Ang) XX -80.9197 XY 8.4689 YY -81.6440 XZ 6.4674 YZ 4.6214 ZZ -85.4229 Traceless Quadrupole Moments (Debye-Ang) QXX 5.2275 QYY 3.0546 QZZ -8.2821 QXY 25.4067 QXZ 19.4021 QYZ 13.8642 Octapole Moments (Debye-Ang^2) XXX 34.0431 XXY -8.1194 XYY 6.9708 YYY -10.0640 XXZ 24.9185 XYZ 10.3582 YYZ 29.0227 XZZ -5.4397 YZZ -2.5704 ZZZ 30.0921 Traceless Octapole Moments (Debye-Ang^2) XXX 190.4790 YYY 35.8235 ZZZ -304.9179 XXY -59.5292 XXZ 121.6777 XYY -2.1606 XYZ 155.3734 XZZ -188.3184 YYZ 183.2401 YZZ 23.7057 Hexadecapole Moments (Debye-Ang^3) XXXX -5553.5098 XXXY -145.3921 XXYY -1108.3414 XYYY -146.3920 YYYY -1016.1881 XXXZ 105.4904 XXYZ 63.5646 XYYZ 43.5887 YYYZ 120.1267 XXZZ -980.3175 XYZZ -43.2799 YYZZ -215.2368 XZZZ 47.9151 YZZZ 69.7319 ZZZZ -328.9346 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 1118.8376 XXXY -188.2906 XXXZ 2211.7514 XXYY -1166.0934 XXYZ 2883.9168 XXZZ 47.2558 XYYY -293.2822 XYYZ 1621.9015 XYZZ 481.5728 XZZZ -3833.6529 YYYY 321.4013 YYYZ 1242.1925 YYZZ 844.6921 YZZZ -4126.1093 ZZZZ -891.9479 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:49:31 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:49:31 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 -0.0000948 0.0000404 0.0001642 C 2 -0.0001670 0.0001739 -0.0000392 H 3 -0.0000301 -0.0000447 -0.0000999 H 4 0.0000227 0.0000614 0.0000902 N 5 0.0001451 -0.0000795 -0.0000840 H 6 -0.0000435 -0.0000620 -0.0000218 N 7 0.0000321 -0.0001132 0.0000367 H 8 0.0000317 0.0000963 -0.0000447 H 9 0.0000480 0.0000018 0.0000868 C 10 0.0000713 -0.0001204 -0.0000029 H 11 -0.0000464 0.0000378 -0.0000388 H 12 0.0000559 -0.0000502 -0.0000413 C 13 -0.0000716 -0.0000022 -0.0001576 H 14 -0.0000694 0.0000580 0.0001862 H 15 0.0001272 0.0000048 0.0000645 C 16 -0.0000860 0.0000555 -0.0001904 H 17 0.0001681 0.0000127 0.0000796 H 18 -0.0000770 -0.0000760 0.0000801 C 19 0.0000168 -0.0000658 0.0000741 H 20 -0.0000242 0.0000422 -0.0000501 H 21 0.0000205 0.0000066 -0.0000784 H 22 -0.0000404 -0.0000586 -0.0000372 C 23 0.0000231 0.0000132 -0.0000583 H 24 -0.0000028 0.0000324 0.0000348 H 25 0.0000170 -0.0000459 0.0000174 C 26 0.0001255 0.0000560 0.0000034 H 27 0.0000594 -0.0000777 0.0001473 H 28 -0.0000028 -0.0001421 -0.0002040 C 29 -0.0001609 -0.0001847 -0.0000154 H 30 0.0000159 0.0001994 0.0002815 H 31 0.0000565 0.0000366 -0.0000129 H 32 -0.0000743 0.0001146 -0.0001907 C 33 -0.0001229 -0.0000406 0.0000849 O 34 0.0000958 -0.0000496 -0.0000174 O 35 -0.0000183 0.0001695 -0.0000468 E(HF) = -662.4488195 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0000948 -0.0001670 -0.0000301 0.0000227 0.0001451 -0.0000435 2 0.0000404 0.0001739 -0.0000447 0.0000614 -0.0000795 -0.0000620 3 0.0001642 -0.0000392 -0.0000999 0.0000902 -0.0000840 -0.0000218 7 8 9 10 11 12 1 0.0000321 0.0000317 0.0000480 0.0000713 -0.0000464 0.0000559 2 -0.0001132 0.0000963 0.0000018 -0.0001204 0.0000378 -0.0000502 3 0.0000367 -0.0000447 0.0000868 -0.0000029 -0.0000388 -0.0000413 13 14 15 16 17 18 1 -0.0000716 -0.0000694 0.0001272 -0.0000860 0.0001681 -0.0000770 2 -0.0000022 0.0000580 0.0000048 0.0000555 0.0000127 -0.0000760 3 -0.0001576 0.0001862 0.0000645 -0.0001904 0.0000796 0.0000801 19 20 21 22 23 24 1 0.0000168 -0.0000242 0.0000205 -0.0000404 0.0000231 -0.0000028 2 -0.0000658 0.0000422 0.0000066 -0.0000586 0.0000132 0.0000324 3 0.0000741 -0.0000501 -0.0000784 -0.0000372 -0.0000583 0.0000348 25 26 27 28 29 30 1 0.0000170 0.0001255 0.0000594 -0.0000028 -0.0001609 0.0000159 2 -0.0000459 0.0000560 -0.0000777 -0.0001421 -0.0001847 0.0001994 3 0.0000174 0.0000034 0.0001473 -0.0002040 -0.0000154 0.0002815 31 32 33 34 35 1 0.0000565 -0.0000743 -0.0001229 0.0000958 -0.0000183 2 0.0000366 0.0001146 -0.0000406 -0.0000496 0.0001695 3 -0.0000129 -0.0001907 0.0000849 -0.0000174 -0.0000468 Max gradient component = 2.815E-004 RMS gradient = 9.159E-005 Gradient time: CPU 7.61 s wall 7611.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:49:39 2005 # ##################################################### ##################################################### # Entering fldman.exe on Sun Feb 06 17:49:40 2005 # ##################################################### Requested basis set is 3-21G(d) There are 84 shells and 168 basis functions Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-010 (0,2,0) 2.00000E-010 (0,0,2) -3.00000E-010 ##################################################### # Entering gesman.exe on Sun Feb 06 17:49:40 2005 # ##################################################### Smallest overlap matrix eigenvalue = 9.06E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Sun Feb 06 17:49:40 2005 # ##################################################### A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-007 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -662.4496164753 5.05E-005 2 -662.4488198945 8.00E-006 3 -662.4488203739 3.48E-006 4 -662.4488204183 1.69E-006 5 -662.4488204758 3.50E-007 6 -662.4488204830 1.71E-007 7 -662.4488205065 6.94E-008 Convergence criterion met --------------------------------------- SCF time: CPU 14.84 s wall 14991.00 s ##################################################### # Entering anlman.exe on Sun Feb 06 17:49:56 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898328 2 C 1.191080 3 H 0.363561 4 H 0.345817 5 N -0.948207 6 H 0.442106 7 N -0.926739 8 H 0.454301 9 H 0.345093 10 C -0.171185 11 H 0.224781 12 H 0.274103 13 C -0.469829 14 H 0.197073 15 H 0.287033 16 C -0.595014 17 H 0.191187 18 H 0.217420 19 C -0.533132 20 H 0.224233 21 H 0.210062 22 H 0.230517 23 C -0.380609 24 H 0.204907 25 H 0.216850 26 C -0.426720 27 H 0.196161 28 H 0.198796 29 C -0.579865 30 H 0.193440 31 H 0.192436 32 H 0.196349 33 C 0.889637 34 O -0.783830 35 O -0.773485 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.6383 Y 3.3857 Z 3.2062 Tot 6.5769 Quadrupole Moments (Debye-Ang) XX -80.9073 XY 8.4646 YY -81.6346 XZ 6.4763 YZ 4.6150 ZZ -85.4285 Traceless Quadrupole Moments (Debye-Ang) QXX 5.2484 QYY 3.0666 QZZ -8.3150 QXY 25.3939 QXZ 19.4289 QYZ 13.8450 Octapole Moments (Debye-Ang^2) XXX 34.0183 XXY -8.1142 XYY 6.9742 YYY -10.0411 XXZ 24.9524 XYZ 10.3743 YYZ 29.0284 XZZ -5.4559 YZZ -2.5540 ZZZ 30.1133 Traceless Octapole Moments (Debye-Ang^2) XXX 190.4449 YYY 35.7681 ZZZ -305.1475 XXY -59.5855 XXZ 122.0034 XYY -1.9967 XYZ 155.6148 XZZ -188.4482 YYZ 183.1442 YZZ 23.8174 Hexadecapole Moments (Debye-Ang^3) XXXX -5552.5238 XXXY -145.6151 XXYY -1108.1660 XYYY -146.5674 YYYY -1016.3140 XXXZ 105.4598 XXYZ 63.5916 XYYZ 43.6236 YYYZ 120.0906 XXZZ -980.1516 XYZZ -43.3245 YYZZ -215.2326 XZZZ 47.9743 YZZZ 69.6638 ZZZZ -328.8735 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 1117.4263 XXXY -191.7741 XXXZ 2205.6829 XXYY -1163.5574 XXYZ 2886.8869 XXZZ 46.1311 XYYY -291.7620 XYYZ 1624.6170 XYZZ 483.5361 XZZZ -3830.2998 YYYY 317.8642 YYYZ 1238.8121 YYZZ 845.6932 YZZZ -4125.6990 ZZZZ -891.8242 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Sun Feb 06 17:49:56 2005 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Sun Feb 06 17:49:57 2005 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 84 56 S shells 28 SP shells Number of basis functions: 168 Number of electrons: 112 Number of heavy atoms: 14 Number of hydrogens: 21 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 10.8 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ N 1 -0.0001425 0.0000751 -0.0000516 C 2 0.0000796 -0.0000182 0.0000915 H 3 -0.0000180 -0.0000109 0.0000062 H 4 0.0000130 0.0000324 0.0000435 N 5 0.0000037 -0.0000477 -0.0000483 H 6 0.0000065 -0.0000226 0.0000068 N 7 -0.0000176 0.0000311 -0.0000268 H 8 -0.0000064 0.0000496 -0.0000050 H 9 0.0000462 -0.0000255 0.0000246 C 10 0.0000464 0.0000042 0.0000688 H 11 -0.0000143 0.0000216 -0.0000197 H 12 0.0000318 -0.0000343 -0.0000684 C 13 -0.0000212 0.0000104 -0.0000044 H 14 -0.0000364 0.0000233 0.0000305 H 15 0.0000015 -0.0000052 0.0000400 C 16 0.0000974 -0.0001088 0.0000850 H 17 -0.0001220 0.0000114 -0.0000701 H 18 0.0000116 0.0000751 -0.0000498 C 19 0.0000576 0.0000642 -0.0000529 H 20 0.0000329 -0.0000173 0.0000462 H 21 0.0000478 -0.0000427 -0.0000513 H 22 0.0000098 0.0000134 -0.0000009 C 23 -0.0000850 -0.0000929 0.0000159 H 24 -0.0000061 0.0000334 0.0000519 H 25 -0.0000204 0.0000717 -0.0000817 C 26 0.0000298 0.0000421 -0.0000139 H 27 0.0000211 -0.0000587 0.0000767 H 28 0.0000245 -0.0000355 -0.0000417 C 29 -0.0000337 0.0000048 0.0000529 H 30 -0.0000281 0.0000161 0.0000074 H 31 -0.0000018 0.0000075 0.0000136 H 32 -0.0000137 0.0000310 -0.0000499 C 33 0.0000395 0.0000034 -0.0000146 O 34 -0.0000436 -0.0000065 0.0000136 O 35 0.0000100 -0.0000951 -0.0000241 E(HF) = -662.4488205 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:07.1 Fast HF Program Wall Time: 000:00:07.1 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001425 0.0000796 -0.0000180 0.0000130 0.0000037 0.0000065 2 0.0000751 -0.0000182 -0.0000109 0.0000324 -0.0000477 -0.0000226 3 -0.0000516 0.0000915 0.0000062 0.0000435 -0.0000483 0.0000068 7 8 9 10 11 12 1 -0.0000176 -0.0000064 0.0000462 0.0000464 -0.0000143 0.0000318 2 0.0000311 0.0000496 -0.0000255 0.0000042 0.0000216 -0.0000343 3 -0.0000268 -0.0000050 0.0000246 0.0000688 -0.0000197 -0.0000684 13 14 15 16 17 18 1 -0.0000212 -0.0000364 0.0000015 0.0000974 -0.0001220 0.0000116 2 0.0000104 0.0000233 -0.0000052 -0.0001088 0.0000114 0.0000751 3 -0.0000044 0.0000305 0.0000400 0.0000850 -0.0000701 -0.0000498 19 20 21 22 23 24 1 0.0000576 0.0000329 0.0000478 0.0000098 -0.0000850 -0.0000061 2 0.0000642 -0.0000173 -0.0000427 0.0000134 -0.0000929 0.0000334 3 -0.0000529 0.0000462 -0.0000513 -0.0000009 0.0000159 0.0000519 25 26 27 28 29 30 1 -0.0000204 0.0000298 0.0000211 0.0000245 -0.0000337 -0.0000281 2 0.0000717 0.0000421 -0.0000587 -0.0000355 0.0000048 0.0000161 3 -0.0000817 -0.0000139 0.0000767 -0.0000417 0.0000529 0.0000074 31 32 33 34 35 1 -0.0000018 -0.0000137 0.0000395 -0.0000436 0.0000100 2 0.0000075 0.0000310 0.0000034 -0.0000065 -0.0000951 3 0.0000136 -0.0000499 -0.0000146 0.0000136 -0.0000241 Max gradient component = 1.425E-004 RMS gradient = 4.667E-005 Gradient time: CPU 7.60 s wall 7661.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Sun Feb 06 17:50:05 2005 # ##################################################### ##################################################### # Entering anlman.exe on Sun Feb 06 17:50:05 2005 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 N -0.898328 2 C 1.191080 3 H 0.363561 4 H 0.345817 5 N -0.948207 6 H 0.442106 7 N -0.926739 8 H 0.454301 9 H 0.345093 10 C -0.171185 11 H 0.224781 12 H 0.274103 13 C -0.469829 14 H 0.197073 15 H 0.287033 16 C -0.595014 17 H 0.191187 18 H 0.217420 19 C -0.533132 20 H 0.224233 21 H 0.210062 22 H 0.230517 23 C -0.380609 24 H 0.204907 25 H 0.216850 26 C -0.426720 27 H 0.196161 28 H 0.198796 29 C -0.579865 30 H 0.193440 31 H 0.192436 32 H 0.196349 33 C 0.889637 34 O -0.783830 35 O -0.773485 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 4.6383 Y 3.3857 Z 3.2062 Tot 6.5769 Quadrupole Moments (Debye-Ang) XX -80.9073 XY 8.4646 YY -81.6346 XZ 6.4763 YZ 4.6150 ZZ -85.4285 Traceless Quadrupole Moments (Debye-Ang) QXX 5.2484 QYY 3.0666 QZZ -8.3150 QXY 25.3939 QXZ 19.4289 QYZ 13.8450 Octapole Moments (Debye-Ang^2) XXX 34.0183 XXY -8.1142 XYY 6.9742 YYY -10.0411 XXZ 24.9524 XYZ 10.3743 YYZ 29.0284 XZZ -5.4559 YZZ -2.5540 ZZZ 30.1133 Traceless Octapole Moments (Debye-Ang^2) XXX 190.4449 YYY 35.7681 ZZZ -305.1475 XXY -59.5855 XXZ 122.0034 XYY -1.9967 XYZ 155.6148 XZZ -188.4482 YYZ 183.1442 YZZ 23.8174 Hexadecapole Moments (Debye-Ang^3) XXXX -5552.5238 XXXY -145.6151 XXYY -1108.1660 XYYY -146.5674 YYYY -1016.3140 XXXZ 105.4598 XXYZ 63.5916 XYYZ 43.6236 YYYZ 120.0906 XXZZ -980.1516 XYZZ -43.3245 YYZZ -215.2326 XZZZ 47.9743 YZZZ 69.6638 ZZZZ -328.8735 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 1117.4263 XXXY -191.7741 XXXZ 2205.6829 XXYY -1163.5574 XXYZ 2886.8869 XXZZ 46.1311 XYYY -291.7620 XYYZ 1624.6170 XYZZ 483.5361 XZZZ -3830.2998 YYYY 317.8642 YYYZ 1238.8121 YYZZ 845.6932 YZZZ -4125.6990 ZZZZ -891.8242 ----------------------------------------------------------------- ---F6--- Total job wall time: 1.1e+006 s 2@,N\@ǿ# 2@ǿ )a2@'6="j@@ǿ )a="j@@¾Ж2@Q )a2@Ж="j@@i )a="j@@¾ښ2@WЖ2@Q ښ="j@@oЖ="j@@i= 2@Gښ2@W= ="j@@羌ښ="j@@o,N2@= 2@G,N="j@@*= ="j@@ў2@Ǽ,N2@;Լ="j@@Ǽ,N="j@@*'6="j@@ǿ )a="j@@¿>0@ǿ )a>0@?Ж="j@@i )a="j@@¾Ж>0@ )a>0@?ښ="j@@oЖ="j@@iښ>0@<Ж>0@= ="j@@External AB INITIO PROGRAM: converted archive file Jobname.Temp 35 168 84 147 0 1 168 0 RHF 3-21G(d) OPT GEOMETRY 7 5.4997109 2.9748016 0.8058979 6 3.6551106 3.6282735 -0.7498123 1 5.5043828 3.6847336 2.5548426 1 2.2642928 6.5663656 1.3373480 7 2.0112516 5.4459328 -0.1581574 1 0.2180546 4.9936918 -0.7155684 7 3.3818576 2.3870825 -2.9509695 1 2.6151441 0.5251782 -2.6660602 1 2.2442628 3.3108347 -4.1580827 6 7.3058284 0.9178300 0.2533371 1 9.1029869 1.4222648 1.0883604 1 7.5069965 0.8255194 -1.7725226 6 6.3570338 -1.6267204 1.2986781 1 6.2135573 -1.4981693 3.3420609 1 4.4841907 -1.9934311 0.5605391 6 8.1784540 -3.7796816 0.5790789 1 10.0623441 -3.4340695 1.3132593 1 7.5156126 -5.5614658 1.3375816 6 -3.7469208 -1.8218949 -0.6343224 1 -3.2189714 -3.0187608 0.9458709 1 8.3024487 -3.9687704 -1.4581083 1 -4.0343970 -3.0700018 -2.2375634 6 -6.1423372 -0.3128059 -0.0534919 1 -5.7817305 0.9325588 1.5331912 1 -6.5717920 0.8921627 -1.6522452 6 -8.4229654 -2.0169424 0.5398009 1 -7.9850249 -3.2121372 2.1508907 1 -8.7794404 -3.2602322 -1.0544226 6 -10.8200538 -0.4635149 1.1097388 1 -10.5140385 0.7638666 2.7237771 1 -12.4145972 -1.6831164 1.5256347 1 -11.3125482 0.7103717 -0.4977748 6 -1.4822239 -0.1488017 -1.2492007 8 0.5874867 -1.3121667 -1.6786447 8 -1.7839663 2.2012148 -1.3129411 BASIS 0 3 1 1 0 1 2 4 1 0 1 1 6 1 0 0 3 7 2 0 1 2 10 2 0 1 1 12 2 0 0 2 13 3 0 0 1 15 3 0 0 2 16 4 0 0 1 18 4 0 0 3 19 5 0 1 2 22 5 0 1 1 24 5 0 0 2 25 6 0 0 1 27 6 0 0 3 28 7 0 1 2 31 7 0 1 1 33 7 0 0 2 34 8 0 0 1 36 8 0 0 2 37 9 0 0 1 39 9 0 0 3 40 10 0 1 2 43 10 0 1 1 45 10 0 0 2 46 11 0 0 1 48 11 0 0 2 49 12 0 0 1 51 12 0 0 3 52 13 0 1 2 55 13 0 1 1 57 13 0 0 2 58 14 0 0 1 60 14 0 0 2 61 15 0 0 1 63 15 0 0 3 64 16 0 1 2 67 16 0 1 1 69 16 0 0 2 70 17 0 0 1 72 17 0 0 2 73 18 0 0 1 75 18 0 0 3 76 19 0 1 2 79 19 0 1 1 81 19 0 0 2 82 20 0 0 1 84 20 0 0 2 85 21 0 0 1 87 21 0 0 2 88 22 0 0 1 90 22 0 0 3 91 23 0 1 2 94 23 0 1 1 96 23 0 0 2 97 24 0 0 1 99 24 0 0 2 100 25 0 0 1 102 25 0 0 3 103 26 0 1 2 106 26 0 1 1 108 26 0 0 2 109 27 0 0 1 111 27 0 0 2 112 28 0 0 1 114 28 0 0 3 115 29 0 1 2 118 29 0 1 1 120 29 0 0 2 121 30 0 0 1 123 30 0 0 2 124 31 0 0 1 126 31 0 0 2 127 32 0 0 1 129 32 0 0 3 130 33 0 1 2 133 33 0 1 1 135 33 0 0 3 136 34 0 1 2 139 34 0 1 1 141 34 0 0 3 142 35 0 1 2 145 35 0 1 1 147 35 0 2.4276600000D+002 2.6240920039D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.6485100000D+001 3.7343592057D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.8144900000D+000 2.3534541029D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 5.4252200000D+000 -1.0471010485D+000 2.8085856380D+000 0.0000000000D+000 0.0000000000D+000 1.1491500000D+000 9.6855007414D-001 1.4567345480D+000 0.0000000000D+000 0.0000000000D+000 2.8320500000D-001 2.7668510474D-001 2.9448707175D-001 0.0000000000D+000 0.0000000000D+000 1.7225600000D+002 2.0931324850D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.5910900000D+001 2.9367514349D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 5.5333500000D+000 1.8017371154D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.6649800000D+000 -7.4738433973D-001 1.7091775761D+000 0.0000000000D+000 0.0000000000D+000 7.7054500000D-001 7.1266102521D-001 8.8562206444D-001 0.0000000000D+000 0.0000000000D+000 1.9585700000D-001 2.0982847088D-001 1.8572226024D-001 0.0000000000D+000 0.0000000000D+000 5.4471780000D+000 3.9715132057D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 8.2454700000D-001 5.5791992333D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.8319200000D-001 1.9956757048D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 5.4471780000D+000 3.9715132057D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 8.2454700000D-001 5.5791992333D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.8319200000D-001 1.9956757048D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.4276600000D+002 2.6240920039D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.6485100000D+001 3.7343592057D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.8144900000D+000 2.3534541029D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 5.4252200000D+000 -1.0471010485D+000 2.8085856380D+000 0.0000000000D+000 0.0000000000D+000 1.1491500000D+000 9.6855007414D-001 1.4567345480D+000 0.0000000000D+000 0.0000000000D+000 2.8320500000D-001 2.7668510474D-001 2.9448707175D-001 0.0000000000D+000 0.0000000000D+000 5.4471780000D+000 3.9715132057D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 8.2454700000D-001 5.5791992333D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.8319200000D-001 1.9956757048D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.4276600000D+002 2.6240920039D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.6485100000D+001 3.7343592057D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.8144900000D+000 2.3534541029D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 5.4252200000D+000 -1.0471010485D+000 2.8085856380D+000 0.0000000000D+000 0.0000000000D+000 1.1491500000D+000 9.6855007414D-001 1.4567345480D+000 0.0000000000D+000 0.0000000000D+000 2.8320500000D-001 2.7668510474D-001 2.9448707175D-001 0.0000000000D+000 0.0000000000D+000 5.4471780000D+000 3.9715132057D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 8.2454700000D-001 5.5791992333D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.8319200000D-001 1.9956757048D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 5.4471780000D+000 3.9715132057D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 8.2454700000D-001 5.5791992333D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.8319200000D-001 1.9956757048D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 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1.4286228916D-002 -7.8967906004D-003 2.6036562569D-002 -4.6316787483D-003 -6.0012496361D-002 4.8593788842D-002 GEOMETRY2 7 5.49971093423000 2.97480164312000 0.80589793088900 6 3.65511057776000 3.62827349365000 -0.74981232700300 1 5.50438280964000 3.68473356580000 2.55484258196000 1 2.26429277864000 6.56636558704000 1.33734802021000 7 2.01125160353000 5.44593276746000 -0.15815742874100 1 0.21805459530700 4.99369180945000 -0.71556839713700 7 3.38185761227000 2.38708250335000 -2.95096950111000 1 2.61514407819000 0.52517820723500 -2.66606015073000 1 2.24426281742000 3.31083473874000 -4.15808265083000 6 7.30582843226000 0.91782996324000 0.25333713830200 1 9.10298687422000 1.42226483616000 1.08836035975000 1 7.50699645322000 0.82551937379300 -1.77252258722000 6 6.35703375824000 -1.62672043313000 1.29867805439000 1 6.21355726447000 -1.49816929449000 3.34206093606000 1 4.48419074913000 -1.99343107778000 0.56053914683700 6 8.17845404211000 -3.77968160589000 0.57907886493900 1 10.06234405230000 -3.43406953456000 1.31325934475000 1 7.51561259228000 -5.56146581429000 1.33758163999000 6 -3.74692075805000 -1.82189493395000 -0.63432239497100 1 -3.21897137378000 -3.01876077827000 0.94587089249900 1 8.30244870017000 -3.96877041399000 -1.45810833031000 1 -4.03439696439000 -3.07000178789000 -2.23756337297000 6 -6.14233723679000 -0.31280589002300 -0.05349193610480 1 -5.78173049460000 0.93255881570300 1.53319118891000 1 -6.57179197068000 0.89216265651400 -1.65224520322000 6 -8.42296537943000 -2.01694241966000 0.53980093223500 1 -7.98502492557000 -3.21213724383000 2.15089070952000 1 -8.77944042626000 -3.26023215418000 -1.05442261136000 6 -10.82005379950000 -0.46351488755500 1.10973875844000 1 -10.51403845870000 0.76386661820300 2.72377713187000 1 -12.41459720310000 -1.68311643568000 1.52563466983000 1 -11.31254822000000 0.71037170030400 -0.49777482004900 6 -1.48222393611000 -0.14880169697400 -1.24920074949000 8 0.58748667392900 -1.31216669187000 -1.67864472230000 8 -1.78396625235000 2.20121481422000 -1.31294111782000 ' B&B1B^gB?B*B0BBxB2BB*B0BB4BOBvvB?BHxB' BBOB^gB?BvvB*BBCB*BCBBtBBB^B4BlBUBHxBB^BBtB JBʽB Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 3 BEGIN "OPT" "HF" "3-21G(*)" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.007000000000 PROP VALUE SCF_ITERS = 7.000000000 PROP VALUE SCF_CTIME = 14.84100000 PROP VALUE CORR_ENERGIES 1 BEGIN -662.4488205 END PROP VALUE QM_DIPOLE 3 BEGIN 4.6382531 3.3856588 3.2062028 END PROP VALUE QM_QUADPOLE 6 BEGIN 5.2484085 3.0666070 -8.3150155 25.3939222 19.4289112 13.8449585 END PROP VALUE QM_OCTPOLE 10 BEGIN 190.4449206 35.7680560 -305.1475476 -59.5854730 122.0033974 -1.9967014 155.6147776 -188.4482192 183.1441502 23.8174170 END PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1170000000 PROP VALUE BE_TIME_MIN = 0.1160000000 PROP VALUE BE_TIME_MIN = 0.1160000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1150000000 PROP VALUE BE_TIME_MIN = 0.1170000000 PROP VALUE BE_TIME_MIN = 0.1160000000 PROP VALUE BE_TIME_MIN = 0.1160000000 PROP VALUE BE_TIME_MIN = 0.1160000000 PROP VALUE BE_TIME_MIN = 0.1170000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1170000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1190000000 PROP VALUE BE_TIME_MIN = 0.1240000000 PROP VALUE BE_TIME_MIN = 0.1190000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1190000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE BE_TIME_MIN = 0.1180000000 PROP VALUE SOLV_SM54_A = -35.08526368 PROP VALUE BE_TIME_MIN = 0.01200000000 PROP STRING PROP_KEYWORDS 4 BEGIN "PRINTMO" "PRINTFREQ" "POP" "MULPOP" END PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP STRING PRINT_COORDS = "PRINTED" PROP VALUE E_KCAL = -415692.9680 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 3.2918983 18.8646433 3.5769173 3.6507063 6.6260219 2.8380522 6.6314800 2.2667166 3.5640475 17.8613236 1.4995487 1.4646767 15.8378630 1.5214653 1.3892116 20.9803872 1.5179294 1.5051672 15.4486434 1.5184365 1.5135188 1.5202461 15.2101849 1.5115930 1.5072545 15.5913515 1.5238399 1.5227825 21.0161234 1.5163206 1.5147224 1.5159184 16.9006905 7.1581171 7.1044977 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 2.5742991 11.8384242 8.4131851 8.8677070 7.1711154 5.2465727 6.4144312 3.4370675 8.3863842 11.4832685 5.3010009 4.9866068 11.2592594 5.3449827 3.8968394 18.8448926 5.3379011 5.3122961 10.3305888 5.3389172 5.3290602 5.3425416 8.8401302 5.3251974 5.3164889 10.5964828 5.3497354 5.3476192 18.9361187 5.3346773 5.3314736 5.3338712 12.0314261 10.3452493 10.1385053 END PROP VALUE CPKVOLUME = 228.4822976 PROP VALUE CPKAREA = 268.6843174 PROP VALUE OVALITY = 1.486585268 PROP VALUE WEIGHT = 203.2860000 PROP VALUE HOMO_N = 56.00000000 PROP VALUE E_HOMO = -0.3472550422 PROP VALUE E_LUMO = 0.1671020742 PROP VALUE TOT_ELECTRONEG = 0.09007648398 PROP VALUE TOT_HARDNESS = 0.2571785582 PROP STRING LogP_GC = "FAILED" PROP VALUE MO_ENERGY 168 BEGIN -20.3607311 -20.3587872 -15.5535529 -15.5211352 -15.4794584 -11.3588835 -11.2576936 -11.2249568 -11.1666707 -11.1588034 -11.1414694 -11.1366489 -11.1327635 -11.1312910 -1.3677618 -1.3502684 -1.2454655 -1.2357428 -1.1875228 -1.0664276 -1.0556549 -0.9778258 -0.9550023 -0.8664538 -0.8558027 -0.8288740 -0.7902548 -0.7785098 -0.7465431 -0.7043124 -0.6647459 -0.6562242 -0.6480279 -0.6325407 -0.6295819 -0.6047816 -0.5957652 -0.5767978 -0.5751805 -0.5609844 -0.5542861 -0.5365352 -0.5149016 -0.5060980 -0.5017214 -0.4942610 -0.4821151 -0.4681558 -0.4569079 -0.4447194 -0.4401036 -0.4321714 -0.4138510 -0.3703973 -0.3536763 -0.3472550 0.1671021 0.2228158 0.2537575 0.2635198 0.2832238 0.2868135 0.3037111 0.3188036 0.3226210 0.3292728 0.3325225 0.3410354 0.3451408 0.3468664 0.3625334 0.3719761 0.3783295 0.3823193 0.3856265 0.3981222 0.3994185 0.4208410 0.4268374 0.4294036 0.4374143 0.4451648 0.4700941 0.4770700 0.4926961 0.5396094 0.5827800 0.6290250 0.6475345 0.6505140 0.7621977 0.8811906 0.9066896 0.9167369 0.9259145 0.9460698 0.9526712 0.9652481 0.9697773 0.9794108 0.9872729 0.9911102 1.0264453 1.0448171 1.0520967 1.0653036 1.0804461 1.1024802 1.1074230 1.1165595 1.1312237 1.1679522 1.1867378 1.2042427 1.2123998 1.2372368 1.2382633 1.2506531 1.2851585 1.2944405 1.2994460 1.3344948 1.3433940 1.3702746 1.3713348 1.3715817 1.3824293 1.3865287 1.4021592 1.4119829 1.4142864 1.4189332 1.4294879 1.4364891 1.4559064 1.4623066 1.4665011 1.4784332 1.4869171 1.5349736 1.5499603 1.5793070 1.6305472 1.6484305 1.6936114 1.7281561 1.7666793 1.8607431 1.9088625 1.9383865 1.9507546 1.9764392 2.0468151 2.0940647 2.1162273 2.1688098 2.2226453 2.2293300 2.2920570 2.3620204 2.4182804 2.5346710 2.7514519 2.9190739 3.0627869 3.1483101 3.6411115 3.7115232 END DIPOLE 4.6383495 3.3857283 3.2062683 PROP VALUE DIPOLE_VEC 3 BEGIN 4.6383495 3.3857283 3.2062683 END PROP VALUE DIPOLE_MAG = 6.577050915 PROP STRING PRINT_MUL = "PRINTED" PROP VALUE Q_MINUS_MUL = -0.9482067388 PROP VALUE Q_PLUS_MUL = 0.4543007276 MULLIKEN -0.89832818 1.1910797 0.36356095 0.34581733 -0.94820674 0.44210578 -0.92673850 0.45430073 0.34509278 -0.17118542 0.22478129 0.27410253 -0.46982890 0.19707334 0.28703302 -0.59501428 0.19118682 0.21742047 -0.53313181 0.22423266 0.21006186 0.23051735 -0.38060905 0.20490707 0.21684973 -0.42671950 0.19616107 0.19879641 -0.57986459 0.19343960 0.19243643 0.19634874 0.88963708 -0.78383047 -0.77348522 PROP VALUE MULCHARGES BYATOM BEGIN -0.8983282 1.1910797 0.3635610 0.3458173 -0.9482067 0.4421058 -0.9267385 0.4543007 0.3450928 -0.1711854 0.2247813 0.2741025 -0.4698289 0.1970733 0.2870330 -0.5950143 0.1911868 0.2174205 -0.5331318 0.2242327 0.2100619 0.2305173 -0.3806091 0.2049071 0.2168497 -0.4267195 0.1961611 0.1987964 -0.5798646 0.1934396 0.1924364 0.1963487 0.8896371 -0.7838305 -0.7734852 END PROP VALUE Q_MINUS_NAO = -0.9746545624 PROP VALUE Q_PLUS_NAO = 0.4875468517 NPA -0.71077233 0.90972605 0.42585742 0.41270387 -0.92958551 0.48754685 -0.97465456 0.47743274 0.41770040 -0.22064518 0.22813932 0.26086605 -0.48836803 0.22149225 0.27608505 -0.67105158 0.21692077 0.23772718 -0.56360248 0.24233798 0.22849273 0.24592753 -0.45327569 0.22878538 0.23614415 -0.45535221 0.22138876 0.22292641 -0.66009472 0.21875790 0.22147458 0.22050335 0.91378196 -0.82551683 -0.81979945 PROP VALUE NATCHARGES BYATOM BEGIN -0.7107723 0.9097260 0.4258574 0.4127039 -0.9295855 0.4875469 -0.9746546 0.4774327 0.4177004 -0.2206452 0.2281393 0.2608660 -0.4883680 0.2214923 0.2760851 -0.6710516 0.2169208 0.2377272 -0.5636025 0.2423380 0.2284927 0.2459275 -0.4532757 0.2287854 0.2361441 -0.4553522 0.2213888 0.2229264 -0.6600947 0.2187579 0.2214746 0.2205033 0.9137820 -0.8255168 -0.8197995 END PROP STRING PRINT_NAT = "PRINTED" PROP VALUE CHELP_INFO = 1025.501100 PROP VALUE Q1_POINTS = 161.0000000 PROP VALUE Q1_COORDS 161 3 BEGIN 5.5997109 2.9748016 0.8058979 5.3997109 2.9748016 0.8058979 5.4997109 3.0748016 0.8058979 5.4997109 2.8748016 0.8058979 5.4997109 2.9748016 0.9058979 5.4997109 2.9748016 0.7058979 5.4419759 2.9170666 0.7481629 5.5574459 3.0325366 0.7481629 5.5574459 2.9170666 0.8636329 5.4419759 3.0325366 0.8636329 3.7551106 3.6282735 -0.7498123 3.5551106 3.6282735 -0.7498123 3.6551106 3.7282735 -0.7498123 3.6551106 3.5282735 -0.7498123 3.6551106 3.6282735 -0.6498123 3.6551106 3.6282735 -0.8498123 3.5973756 3.5705385 -0.8075473 3.7128456 3.6860085 -0.8075473 3.7128456 3.5705385 -0.6920773 3.5973756 3.6860085 -0.6920773 5.5043828 3.6847336 2.5548426 2.2642928 6.5663656 1.3373480 2.1112516 5.4459328 -0.1581574 1.9112516 5.4459328 -0.1581574 2.0112516 5.5459328 -0.1581574 2.0112516 5.3459328 -0.1581574 2.0112516 5.4459328 -0.058157400 2.0112516 5.4459328 -0.2581574 1.9535166 5.3881978 -0.2158924 2.0689866 5.5036678 -0.2158924 2.0689866 5.3881978 -0.1004224 1.9535166 5.5036678 -0.1004224 0.2180546 4.9936918 -0.7155684 3.4818576 2.3870825 -2.9509695 3.2818576 2.3870825 -2.9509695 3.3818576 2.4870825 -2.9509695 3.3818576 2.2870825 -2.9509695 3.3818576 2.3870825 -2.8509695 3.3818576 2.3870825 -3.0509695 3.3241226 2.3293475 -3.0087045 3.4395926 2.4448175 -3.0087045 3.4395926 2.3293475 -2.8932345 3.3241226 2.4448175 -2.8932345 2.6151441 0.5251782 -2.6660602 2.2442628 3.3108347 -4.1580827 7.4058284 0.9178300 0.2533371 7.2058284 0.9178300 0.2533371 7.3058284 1.0178300 0.2533371 7.3058284 0.8178300 0.2533371 7.3058284 0.9178300 0.3533371 7.3058284 0.9178300 0.1533371 7.2480934 0.8600950 0.1956021 7.3635634 0.9755650 0.1956021 7.3635634 0.8600950 0.3110721 7.2480934 0.9755650 0.3110721 9.1029869 1.4222648 1.0883604 7.5069965 0.8255194 -1.7725226 6.4570338 -1.6267204 1.2986781 6.2570338 -1.6267204 1.2986781 6.3570338 -1.5267204 1.2986781 6.3570338 -1.7267204 1.2986781 6.3570338 -1.6267204 1.3986781 6.3570338 -1.6267204 1.1986781 6.2992988 -1.6844554 1.2409431 6.4147688 -1.5689854 1.2409431 6.4147688 -1.6844554 1.3564131 6.2992988 -1.5689854 1.3564131 6.2135573 -1.4981693 3.3420609 4.4841907 -1.9934311 0.5605391 8.2784540 -3.7796816 0.5790789 8.0784540 -3.7796816 0.5790789 8.1784540 -3.6796816 0.5790789 8.1784540 -3.8796816 0.5790789 8.1784540 -3.7796816 0.6790789 8.1784540 -3.7796816 0.4790789 8.1207190 -3.8374166 0.5213439 8.2361890 -3.7219466 0.5213439 8.2361890 -3.8374166 0.6368139 8.1207190 -3.7219466 0.6368139 10.0623441 -3.4340695 1.3132593 7.5156126 -5.5614658 1.3375816 -3.6469208 -1.8218949 -0.6343224 -3.8469208 -1.8218949 -0.6343224 -3.7469208 -1.7218949 -0.6343224 -3.7469208 -1.9218949 -0.6343224 -3.7469208 -1.8218949 -0.5343224 -3.7469208 -1.8218949 -0.7343224 -3.8046558 -1.8796299 -0.6920574 -3.6891858 -1.7641599 -0.6920574 -3.6891858 -1.8796299 -0.5765874 -3.8046558 -1.7641599 -0.5765874 -3.2189714 -3.0187608 0.9458709 8.3024487 -3.9687704 -1.4581083 -4.0343970 -3.0700018 -2.2375634 -6.0423372 -0.3128059 -0.053491900 -6.2423372 -0.3128059 -0.053491900 -6.1423372 -0.2128059 -0.053491900 -6.1423372 -0.4128059 -0.053491900 -6.1423372 -0.3128059 0.046508100 -6.1423372 -0.3128059 -0.1534919 -6.2000722 -0.3705409 -0.1112269 -6.0846022 -0.2550709 -0.1112269 -6.0846022 -0.3705409 0.0042431259 -6.2000722 -0.2550709 0.0042431259 -5.7817305 0.9325588 1.5331912 -6.5717920 0.8921627 -1.6522452 -8.3229654 -2.0169424 0.5398009 -8.5229654 -2.0169424 0.5398009 -8.4229654 -1.9169424 0.5398009 -8.4229654 -2.1169424 0.5398009 -8.4229654 -2.0169424 0.6398009 -8.4229654 -2.0169424 0.4398009 -8.4807004 -2.0746774 0.4820659 -8.3652304 -1.9592074 0.4820659 -8.3652304 -2.0746774 0.5975359 -8.4807004 -1.9592074 0.5975359 -7.9850249 -3.2121372 2.1508907 -8.7794404 -3.2602322 -1.0544226 -10.7200538 -0.4635149 1.1097388 -10.9200538 -0.4635149 1.1097388 -10.8200538 -0.3635149 1.1097388 -10.8200538 -0.5635149 1.1097388 -10.8200538 -0.4635149 1.2097388 -10.8200538 -0.4635149 1.0097388 -10.8777888 -0.5212499 1.0520038 -10.7623188 -0.4057799 1.0520038 -10.7623188 -0.5212499 1.1674738 -10.8777888 -0.4057799 1.1674738 -10.5140385 0.7638666 2.7237771 -12.4145972 -1.6831164 1.5256347 -11.3125482 0.7103717 -0.4977748 -1.3822239 -0.1488017 -1.2492007 -1.5822239 -0.1488017 -1.2492007 -1.4822239 -0.048801700 -1.2492007 -1.4822239 -0.2488017 -1.2492007 -1.4822239 -0.1488017 -1.1492007 -1.4822239 -0.1488017 -1.3492007 -1.5399589 -0.2065367 -1.3069357 -1.4244889 -0.0910667 -1.3069357 -1.4244889 -0.2065367 -1.1914657 -1.5399589 -0.0910667 -1.1914657 0.6874867 -1.3121667 -1.6786447 0.4874867 -1.3121667 -1.6786447 0.5874867 -1.2121667 -1.6786447 0.5874867 -1.4121667 -1.6786447 0.5874867 -1.3121667 -1.5786447 0.5874867 -1.3121667 -1.7786447 0.5297517 -1.3699017 -1.7363797 0.6452217 -1.2544317 -1.7363797 0.6452217 -1.3699017 -1.6209097 0.5297517 -1.2544317 -1.6209097 -1.6839663 2.2012148 -1.3129411 -1.8839663 2.2012148 -1.3129411 -1.7839663 2.3012148 -1.3129411 -1.7839663 2.1012148 -1.3129411 -1.7839663 2.2012148 -1.2129411 -1.7839663 2.2012148 -1.4129411 -1.8417013 2.1434798 -1.3706761 -1.7262313 2.2589498 -1.3706761 -1.7262313 2.1434798 -1.2552061 -1.8417013 2.2589498 -1.2552061 END PROP VALUE Q1_CHARGES 161 BEGIN -3.2761233 -3.3129848 4.1428787 2.9643106 -0.020620856 -0.9850682 0.4345368 -0.6010721 1.3295224 -1.5385871 0.023200515 -1.1561169 2.9479092 1.6956181 -0.7751469 -1.9460284 0.5348745 -0.5641484 0.7250342 -0.3356681 0.3882973 0.4053393 3.5318262 1.9956936 -1.4266889 -1.5476937 -0.7763604 -2.2424948 0.1955048 -0.5271444 -0.9054543 0.5986523 0.5388643 -6.9675285 -2.5572360 3.0789906 2.0886884 2.0136510 1.9302483 -0.7954606 -0.6115557 0.4275136 0.6882191 0.4047989 0.3176049 -0.1754859 4.0703825 -3.1552715 -0.7050445 0.5065109 -0.4817734 0.2301884 -0.2102415 -0.9329827 1.0614915 0.1661681 0.1630595 -0.6166781 -2.9890460 1.9614872 2.2611856 -0.6012176 -0.3634321 0.8807309 -1.0118462 1.5880316 -1.6775478 0.1657689 0.2544010 2.8637479 3.9077463 -3.7126655 -2.1756350 -0.5033923 -0.6991314 -1.4151214 1.3888508 -1.4611612 1.1888693 0.1748891 0.2131500 -0.4833375 0.6918377 -0.4947224 -0.6113907 0.2934478 0.2128855 0.3501607 -0.4796682 -0.7372378 0.5946148 0.1978380 0.1855356 0.1839955 -0.1777193 -0.4562971 0.3153201 1.4012577 -0.6611953 -0.6397832 0.5983342 -0.8476877 0.5970586 -0.5445698 0.1782053 0.1894461 0.6763040 0.6997474 -0.5700112 -2.4413977 0.7898238 0.7191162 -0.6513337 0.6996091 -0.6750573 0.5386724 0.1502798 0.1542956 -1.0313309 -2.0029343 2.6361002 2.9914420 -1.7442625 -1.2186886 -0.1603181 -0.051455303 0.4897466 -0.5019360 0.1745156 0.1869587 0.1756470 -0.9803100 0.1811190 -0.0949731 0.4433637 0.9484543 0.1779830 0.7926697 -0.9393247 -0.7717860 1.3035240 1.2712240 0.6224529 2.4631163 -0.1502501 -2.0378050 -2.5748827 1.5828800 -1.2113462 -0.2551726 -0.4585061 -5.2265617 -3.6706316 1.1021067 -1.1586683 4.1683738 4.5061482 0.7304120 -1.2120149 1.3290199 -1.4620567 END PROP VALUE Q1_RMS = 1.561230377 PROP VALUE Q1_PRMS = 1.956881903 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN -0.8632079 0.2782396 -0.2732557 0.2388583 -0.2592768 0.2932934 -0.034016588 0.00057194201 0.052497852 -0.024643773 1.1495278 0.2940815 0.0013655141 0.3589848 -0.056323404 0.1767243 -0.1204009 -0.0056299417 0.029044343 0.00051534278 0.3882973 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.4053393 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -1.1041596 0.063664158 0.1454100 0.3762382 0.2292681 -0.1137369 -0.1155311 -0.0003340202 -0.010509168 0.029945780 0.5388643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.7044696 -1.1320716 0.3169040 0.3913434 -0.3787153 0.2140440 0.1646712 -0.033926347 -0.0059791948 0.0010328279 0.4047989 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.3176049 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2077738 -1.4362764 -0.3946691 0.2670848 0.1563399 -0.1565402 0.00020030313 -0.0014599600 -0.020899045 0.032744994 0.1661681 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1630595 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.5683326 0.8043506 -0.8329890 -0.054325690 -0.1407952 0.1750376 -0.034242368 -0.0005594322 0.069367745 -0.018464364 0.1657689 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2544010 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.6178925 -0.2427280 0.4096224 0.013646655 0.2774869 -0.2332661 -0.044220813 0.0033085344 -0.073346334 -0.0020702342 0.1748891 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2131500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.6634102 -0.6158220 0.1033083 0.018549229 0.013673829 -0.039363586 0.025689757 0.00017637871 -0.0067512985 0.029070651 0.1978380 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1855356 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1839955 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.4152817 0.026134121 -0.6556437 0.038846013 -0.022641764 0.072191782 -0.049550018 -0.0040592266 0.034799151 0.0040935347 0.1782053 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1894461 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.2145270 0.014174704 0.8518811 -0.0091249297 0.057216188 -0.1197937 0.062577512 0.0024833421 -0.034490142 -0.0018452642 0.1502798 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1542956 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.5936368 0.4083934 -0.2198351 -0.1042822 -0.1174445 0.2320118 -0.1145673 -0.0026840392 0.011872306 -0.014800316 0.1745156 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1869587 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1756470 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.0607198 -0.8537811 -0.086436759 0.2953391 -0.041329040 0.0049695664 0.036359474 -0.0091231407 -0.0046169641 0.051201261 -0.7482894 -0.2152718 0.2243299 -0.022737350 0.081861347 0.0987733 -0.1806347 0.014594119 0.040311681 0.034842754 -0.8938727 -0.2708967 -0.1199801 -0.034696781 -0.3551976 0.0014732240 0.3537244 -0.0046875738 0.063656940 -0.011412781 END CHELP -0.82181724 1.2200596 0.41828978 0.44456474 -1.1209919 0.52000919 -1.1310997 0.55633042 0.44426747 0.010878487 0.10693786 0.12943544 0.032364797 0.051378651 0.10731463 -0.65469022 0.16202181 0.18634002 -0.65691713 0.16333025 0.17955903 0.17888333 -0.033895079 0.078943883 0.092461290 0.0019384000 0.066003464 0.065618847 -0.66795382 0.17108254 0.17508897 0.17265579 1.1439459 -0.90488693 -0.88745247 PROP VALUE ESPCHARGES BYATOM BEGIN -0.8218172 1.2200596 0.4182898 0.4445647 -1.1209919 0.5200092 -1.1310997 0.5563304 0.4442675 0.010878487 0.1069379 0.1294354 0.032364797 0.051378651 0.1073146 -0.6546902 0.1620218 0.1863400 -0.6569171 0.1633302 0.1795590 0.1788833 -0.033895079 0.078943883 0.0924613 0.0019384000 0.066003464 0.065618847 -0.6679538 0.1710825 0.1750890 0.1726558 1.1439459 -0.9048869 -0.8874525 END PROP VALUE CHELP_RMS = 2.161945827 PROP VALUE CHELP_PRMS = 2.161945827 PROP VALUE MOMENT_I_cm 3 BEGIN 0.036594799 0.0084207962 0.0073762094 END PROP VALUE MOMENT_I 3 BEGIN 460.6570451 2001.9071501 2285.4085610 END PROP                          ! " # $ % & ' ( ) * + , - . / 0 1 2 3 4 5 6 7 8 9 : ; < = > ? @ A B C D E F G H I J K L M N O P Q R S T U V W X Y Z [ \ ] ^ _ ` a b c d e f g h i j k l m n o p q r s t u v w x z { | } ~  VALUE TOTAL_MASS = 203.1633770 PROP VALUE PROP_TIME_MIN = 0.136 BeB1B40BoBbBBbBB9BNB_BB1BB1BBeBBKBbBw'BoBOBB9BbBw'B#BB9GBKBBTB#BBBOBBB9GB#B(BtBTB#B`BtBmwB]BCB]BCB2BBB(BtBDnBtBDnB`BBBmwB]BaB=0B2B]B=B=0BBBRBBaB=0BuBB=B=0B?BBRBBTBBuBBbbBgB?BBzBgBTBBBBbbBgBl BJBzBgBBJBLES\WAVEFUNCTION\SPARTAN04V101\WFMech.exeSNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFQM.exeUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFSemi.exeUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFProp.exeUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFGraf.exe/BBhBAtBhBAtB^BB8BrB/B BBBhBhBB^BhB2BB*BvnBBB BB*BvnBBBhBBsu_marchPCNNTDsurface=density value=0.002 property=elpot resolution=high completed#@:B?L>YV??Ž'9@:k8?? -?_@^b?5+q?;D@8pugd=QX@)??4 ?">J??B# Ҿ@wm>> G@%?@_?p@~=>ߪJp^@WK\^?/]@RoʿJ?_@A>,@}>@dw ?1 @~?OQ^>񸰿_!>@7>ْ? ԰׌9'{+?U >?~9d?NA >wҿHýC):{>,D1'cgq=?>1U U??N,?Bq?M4??eM4??OT??(M4??N,??eM4?ˈ?O?ˈ?w~M4??OT??(M4?w?Oe?w?uVM4?ˈ?O?ˈ?w~M4?f?O2y?f?z[M4?w?Oe?w?uVM4?U?Mw?U?ҬM4?f?O2y?f?z[M4@?M4?U?Mw?U?ҬM4??wO??wM4??bM4?Bq?M4??bM4??N,??wO??wQ??OT??N,??wQ??wQ?ˈ?O??OT?ˈ?wQ ??wQ?w?Oe?ˈ?O?w?wQ?ˈ?wQ ?f?O2y?w?Oe?f?wP?w?wQ?U?Mw?f?O2y?U?wOp?f?wP@?M4@r?.M4?U?Mw@r?wM ?U?wOp@p?wM4@r?wM @r?.M4?̻?fOl?s=:?fM4?̻?M4??wM4?̻?M4??wO?̻?fOl??fQ"??wQ??wO??fR??fQ"??wQ??wQ??fS???fR?ˈ?wQ ??wQ?ˈ?fS*??fS??w?wQ?ˈ?wQ ?w?fR?ˈ?fS*?f?wP?w?wQ?f?fQO?w?fR?U?wOp?f?wP?U?fPU?f?fQO@r?wM ?U?wOp@r?fN6Q?U?fPU@p?wM4@r?wM @ ?fM4@r?fN6Q?mk?UN?ao?UM4?mk?LM4?s=:?fM4?mk?LM4?̻?fOl?mk?UN?̻?UQ??fQ"?̻?fOl??US4?̻?UQ??fR??fQ"??US??US4??fS???fR??UT ??US?ˈ?fS*??fS??ˈ?USS??UT ?w?fR?ˈ?fS*?w?US!??ˈ?USS?f?fQO?w?fR?f?UR"?w?US!??U?fPU?f?fQO?U?UPd#?f?UR"@r?fN6Q?U?fPU@r?UN ?U?UPd#@ ?fM4@r?fN6Q@ w?UM4@r?UN ?mk?UN?ao?UM4?mk?DOE?XQ?DM4?̻?UQ?mk?UN?̻?DRA?mk?DOE??US4?̻?UQ??DS7?̻?DRA??US??US4??DT8??DS7??UT ??US??DTF2??DT8?ˈ?USS??UT ?ˈ?DS??DTF2?w?US!??ˈ?USS?w?DR?ˈ?DS?f?UR"?w?US!??f?DQ?w?DR?U?UPd#?f?UR"?U?DO:?f?DQ@p?DM4@r? 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