аЯрЁБс>ўџ !ўџџџuјnїmї€ї|ђt§t§s§sљo ј o ј n ј | ѓ t ў tўtўџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ§џџџ  ’q a#"$)%&'(*C+,-./0123456789:;<=>?@ABCDўџџџFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopqrstv§џџџwxyz{|}~€Root EntryџџџџџџџџHpƒžб $JШ Ѕ2$Ч/MoleculesџџџџџџџџPЋ’2ю#Ч Ѕ2$ЧDocumentџџџџSheet џџџџџџџџPЋ’2ю#Ч0u 2$Чўџџџўџџџўџџџ ўџџџ ўџџџ!"#$%&'()*+,-./01234ўџџџўџџџ78ўџџџ:;<=>ўџџџ@ABCDEFGHIJKLMNOPQRSўџџџUVWXYZ[\]^_`abcdefghўџџџўџџџklўџџџnopqrўџџџtuvwxyz{|}~€@Н НLabel џџџџРН+Histamine Cation STO3-21GM001PНˆSHшњ6EуП‹СяnКП1ђяЭVщПЦ.ЕLsщПВ&žбƒПрpe9eу?„Ђ2т‰УБПщEјея?щYЈ’w>ГП.ё Ž ъ?ˆўО•|DсПФ ‡ErЂТ?№?# Verbose Mode: 1 # new Keys: 'OPT HF 6-31G* ' # old Keys: 'OPT HF 6-31G* ' # new Prop: 'POP MULPOP ' # old Prop: 'POP MULPOP ' # Graphic : 1 # hessian : '6-31G(D)' (1) # wavefn : '6-TitlesџџџџўџџџLabelsџџџџџџџџџџџџўџџџCalculatorџџџџџџџџўџџџSheetDataџџџџџџџџџџџџM0001 џџџџџџџџHpƒžб $JШPЋ’2ю#Ч Ѕ2$ЧMoleculeџџџџџџџџџџџџГRules  џџџџџџџџўџџџCommandsџџџџ џџџџ€31G(D) QCHEM' (1) # IRS : 0 # product#: 5 # Avail RAM: 111.82 Mb # Descriptor: OPT HF # Unix : run. ? #BEGIN PCtalk UpdateGraphics # Molecule Mode: 'Graphics Pending' [6] OPT HF 6-31G* M001 1 1 6 3.362624125 0.081004223 0.243060828 1 4.334525401 0.384612772 0.548661576 6 2.787136163 -0.966707340 -0.339270945 7 2.193738917 0.807344947 0.273334275 6 1.221799448 0.051285573 -0.202529148 7 1.583771056 -1.206240887 -0.606652080 6 -0.183832352 0.540598614 -0.355232925 1 -0.428717086 0.648675863 -1.408974708 1 -0.228514509 1.521108450 0.105995830 6 -1.155554886 -0.427859389 0.308220828 1 -1.015708574 -0.478321803 1.377664599 1 -1.083518073 -1.419401026 -0.111650083 7 -2.584808858 0.031470170 0.083726629 1 -3.250707099 -0.598879819 0.510536152 1 -2.806352892 0.081215101 -0.901751845 1 -2.745880782 0.950094552 0.474861017 ENDCART ATOMLABELS "C1" "H2" "C2" "N1" "C3" "N2" "C4" "H3" Input џџџџџџџџџџџџ Geometryџџџџџџџџџџџџ Calculations #џџџџ5,Graphics!џџџџ@›Ѓ2ю#Ч@›Ѓ2ю#Ч"H4" "C5" "H1" "H5" "N4" "H6" "H7" "H8" ENDATOMLABELS HESSIAN 3 13 -3 6 2 6 1 13 13 1 13 13 31 13 13 13 1 2 1 1 3 1 1 4 1 4 5 2 3 6 2 6 5 1 7 8 1 7 9 1 5 7 1 10 11 1 10 12 1 7 10 1 13 14 1 13 15 1 13 16 1 10 13 1 ENDHESS BEGINPROPIN POP MULPOP ENDPROPIN 1 2 1 1 3 1 НТH PhН1C1 Кђ1zЇц @ЇЭXБМД?ЕйЙžЯ?Н1H2KЅгV@šeбт~и?!'›ИЂŽс?Н1C2 б[ L@ШЙ ;DяюПЧхэzЖеПН1N1HŽB§ЦŒ@ЃДХещ?M 0 O~б?Н1C3 S””}Œѓ?u‚тABЊ?Е*љ yьЩПН1N2UQ Wљ?…ž>УLѓПЈ­ŸŸБiуПН1C4 §šdŠб‡ЧПmТv•Lс?:Qс"МжПН1H3?єNЪpлП]›и?žpBЅпtс?Н1C2 Оп@иШK@Д6ъЄ“ёюПkїЭРеПН1N1s36чŽ@Šae2ищ?ёŒƒ§ kб?Н1C3 Љ“e2—Œѓ?иЯug…Њ?џbp‡3ЗЩПН1N2]П~ VSљ?$%ыЖЬOѓП3C ~SуПН1C4 JR9[ќ€ЧП“ХOс?ŽАhРжœжПН1H3иЙt­„eлПc КџчЯф?рК Э&ƒіПН1H4Іzюй4ЭП‹њax(Vј?<уЈЉPрЛ?Н1C5 sZ: ~ђП`ја э_лПcЌaОТг?Н1H1žlCŒ™G№П”ž.QœоПVJdЎ і?Н1H5щ'jTёПЕзтLэДіП‰.Џр—qМПН1N4m[Л3ЎРуL{”  ?К Е?Н1H6Х+4kz Р\K3rш)уП™ВЁdАHр?Н1H7ЧJѕ1ЎqРsDнc‡Д?Œ›\РCчьПН1H8j‹d–љРпГs &hю?y;`ЉЉ>о? НBond1 НBond6 НBond7 НBond9 НBond11 НBond12 НBond4 НBond5 НBond8 НBond2   НBond13   НBond15  НBond3   НBond10  НBond14  НBond16  t}kњё?Н1H6C‘#„гшРфХ‹ИК%б?Ъ† tѕВ@АН, OPT HF 6-31G* POP MULPOP э?Н1H8РН1Histamine Cation STO3-21G[1][1]M001PНˆSHшњ6EуП‹СяnКП1ђяЭVщПЦ.ЕLsщПВ&žбƒПрpe9eу?„Ђ2т‰УБПщEјея?щYЈ’w>ГП.ё Ž ъ?ˆўО•|DсПФ ‡ErЂТ?№?НB# Verbose Mode: 1 # new Keys: 'OPT HF 6-31G* ' # old Keys: 'OPT HF 6-31G* ' # new Prop: 'POP MULPOP ' # old Prop: 'POP MULPOP ' # Graphic : 1 # hessian : '6-31G(D)' (1) # wavefn : '6-31G(D) QCHEM' (1) # IRS : 0 # product#: 5 # Avail RAM: 111.82 Mb # Descriptor: OPT HF # Unix : run. ? #BEGIN PCtalk UpdateGraphics # Molecule Mode: 'Graphics Pending' [6] OPT HF 6-31G* M001 1 1 6 3.362624125 0.081004223 0.243060828 1 4.334525401 0.384612772 0.548661576 6 2.787136163 -0.966707340 -0.339270945 7 2.193738917 0.807344947 0.273334275 6 1.221799448 0.051285573 -0.202529148 7 1.583771056 -1.206240887 -0.606652080 6 -0.183832352 M0003  Hpƒžб $JШ* №#Ч Ѕ2$ЧCommandsџџџџџџџџm€Input џџџџџџџџџџџџsGeometryџџџџџџџџџџџџˆ‚ƒ„…†‡ўџџџ‰Š‹ŒŽ‘’“”•–—˜™š›œўџџџўџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџЋЌ­ЎЏўџџџБВГДЕўџџџЗИЙКЛўџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ 0.540598614 -0.355232925 1 -0.428717086 0.648675863 -1.408974708 1 -0.228514509 1.521108450 0.105995830 6 -1.155554886 -0.427859389 0.308220828 1 -1.015708574 -0.478321803 1.377664599 1 -1.083518073 -1.419401026 -0.111650083 7 -2.584808858 0.031470170 0.083726629 1 -3.250707099 -0.598879819 0.510536152 1 -2.806352892 0.081215101 -0.901751845 1 -2.745880782 0.950094552 0.474861017 ENDCART ATOMLABELS "C1" "H2" "C2" "N1" "C3" "N2" "C4" "H3" "H4" "C5" "H1" "H5" "N4" "H6" "H7" "H8" ENDATOMLABELS HESSIAN 3 13 -3 6 2 6 1 13 13 1 13 13 31 13 13 13 1 2 1 1 3 1 1 4 1 4 5 2 3 6 2 6 5 1 7 8 1 7 9 1 5 7 1 10 11 1 10 12 1 7 10 1 13 14 1 13 15 1 13 16 1 10 13 1 ENDHESS BEGINPROPIN POP MULPOP ENDPROPIN 5 1 -0.856833473 -1.151794085 -0.Calculations.џџџџ,Outputџџџџџџџџ!ЭBArchiveџџџџџџџџџџџџ“Q Graphics(џџџџа7 №#Ча7 №#ЧНТ PhН1C1 Кђ1zЇц @ЇЭXБМД?ЕйЙžЯ?Н1H2KЅгV@šeбт~и?!'›ИЂŽс?Н1C2 б[ L@ШЙ ;DяюПЧхэzЖеПН1N1HŽB§ЦŒ@ЃДХещ?M 0 O~б?Н1C3 S””}Œѓ?u‚тABЊ?Е*љ yьЩПН1N2UQ Wљ?…ž>УLѓПЈ­ŸŸБiуПН1C4 §šdŠб‡ЧПmТv•Lс?:Qс"МжПН1H3?єNЪpлПSpartan '04 Quantum Mechanics Program: (PC/x86) Release 121 Job type: Geometry optimization. Method: RHF Basis set: 6-31G(D) Number of shells: 48 Number of basis functions: 136 SCF model: A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation Optimization: Step Energy Max Grad. Max Dist. 1 -356.9477474 0.000148 0.016291 2 -356.9477487 0.000155 0.010852 3 -356.9477489 0.000311 0.004020 4 -356.9477499 0.000093 0.014770 Reason for exit: Sucessful completion Quantum Mechanics Program CPU Time : 000:06:19.6 Quantum Mechanics Program Wall Time: 000:03:33.5 Spartan '04 Semi-Empirical Program: (PC/x86) Release 121 Semi-empirical Property Calculation M001 Guess from Archive Energy DueArchiveџџџџџџџџџџџџ)Q Outputџџџџ$џџџџЪBJobLog%џџџџАRGraphics-џџџџE №#ЧE №#Ч to Solvation Solvation Energy SM5.4/A -81.593 Memory Used: 665.23 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.2 Semi-Empirical Program Wall Time: 000:00:00.4 Spartan '04 Properties Program: (PC/x86) Release 121 Dipole moment: X = -7.417478 Y = -0.961635 Z = 0.473352 Total Dipole: 7.494517 Debye Mulliken Population Analysis AO atom type Occupancy -- ---- ---- --------- 1 C1 S 1.996405 2 C1 S 0.668838 3 C1 PX 0.756307 4 C1 PY 0.634524 5 C1 PZ 0.621743 6 C1 S 0.438309 7 C1 PX 0.216625 8 C1 PY 0.170547 9 C1 PZ 0.402175 10 C1 DXX 0.049440 11 C1 DYY 0.009960 12 C1 DZZ -0.011213 13 C1 DXY 0.016586 14 C1 DXZ 0.009738 15 C1 DYZ 0.009806 16 H2 S 0.510680 17 H2 S 0.199879 18 C2 S 1.997206 19 C2 S 0.758710 20 C2 PX 0.673034 21 C2 PY 0.377531 22 C2 PZ 0.736893 23 C2 S 0.443964 24 C2 PX 0.073161 25 C2 PY 0.126032 26 C2 PZ 0.378550 27 C2 DXX 0.027277 28 C2 DYY 0.002731 29 C2 DZZ -0.009459 30 C2 DXY 0.021182 31 C2 DXZ 0.018694 32 C2 DYZ 0.008301 33 N1 S 1.996240 34 N1 S 0.798603 35 N1 PX 0.715371 36 N1 PY 0.895530 37 N1 PZ 0.722649 38 N1 S 0.960373 39 N1 PX 0.275795 40 N1 PY 0.562923 41 N1 PZ 0.556395 42 N1 DXX 0.012725 43 N1 DYY -0.003039 44 N1 DZZ -0.007995 45 N1 DXY 0.020238 46 N1 DXZ 0.010104 47 N1 DYZ 0.009061 48 C3 S 1.996391 49 C3 S 0.664619 50 C3 PX 0.708524 51 C3 PY 0.643682 52 C3 PZ 0.617934 53 C3 S 0.311613 54 C3 PX 0.100973 55 C3 PY 0.070049 56 C3 PZ 0.347625 57 C3 DXX 0.037163 58 C3 DYY 0.024905 59 C3 DZZ -0.011041 60 C3 DXY 0.028875 61 C3 DXZ 0.012272 62 C3 DYZ Output2&џџџџь›vPropertyArchive џџџџџџџџџџџџA>ArchiveџџџџџџџџџџџџУQ Outputџџџџ*џџџџbЭB0.016107 63 N2 S 1.996108 64 N2 S 0.780804 65 N2 PX 0.793499 66 N2 PY 0.827762 67 N2 PZ 0.770199 68 N2 S 0.943539 69 N2 PX 0.348700 70 N2 PY 0.451171 71 N2 PZ 0.560685 72 N2 DXX 0.013745 73 N2 DYY 0.010178 74 N2 DZZ -0.008973 75 N2 DXY 0.008220 76 N2 DXZ 0.012208 77 N2 DYZ 0.009532 78 C4 S 1.996880 79 C4 S 0.633165 80 C4 PX 0.672452 81 C4 PY 0.694043 82 C4 PZ 0.706470 83 C4 S 0.611661 84 C4 PX 0.260691 85 C4 PY 0.337952 86 C4 PZ 0.395302 87 C4 DXX 0.013480 88 C4 DYY 0.017717 89 C4 DZZ 0.022485 90 C4 DXY 0.009968 91 C4 DXZ 0.008451 92 C4 DYZ 0.008773 93 H3 S 0.521087 94 H3 S 0.254531 95 H4 S 0.517429 96 H4 S 0.239461 97 C5 S 1.996822 98 C5 S 0.644889 99 C5 PX 0.511878 100 C5 PY 0.734103 101 C5 PZ 0.754380 102 C5 S 0.621727 103 C5 PX 0.111415 104 C5 PY 0.347547 105 C5 PZ 0.407747 106 C5 DXX 0.013975 107 C5 DYY 0.023186 108 C5 DZZ 0.028642 109 C5 DXY 0.010336 110 C5 DXZ 0.005613 111 C5 DYZ 0.007981 112 H1 S 0.521335 113 H1 S 0.210856 114 H5 S 0.518937 115 H5 S 0.200867 116 N4 S 1.995379 117 N4 S 0.768043 118 N4 PX 0.849678 119 N4 PY 0.845405 120 N4 PZ 0.845705 121 N4 S 0.808232 122 N4 PX 0.531967 123 N4 PY 0.559641 124 N4 PZ 0.558603 125 N4 DXX 0.018339 126 N4 DYY 0.027212 127 N4 DZZ 0.029091 128 N4 DXY 0.010441 129 N4 DXZ 0.007977 130 N4 DYZ 0.006102 131 H6 S 0.473770 132 H6 S 0.054070 133 H7 S 0.475333 134 H7 S 0.059882 135 H8 S 0.475465 136 H8 S 0.059236 Atom Occupancy Charge ------ ----------- ----------- C1 5.989791 0.010209 H2 0.710559 0.289441 C2 5.633806 0.366194 N1 7.524973 -0.524973 C3 5.569692 0.430308 N2 7.517376 -0.517376 C4 6.389490 -0.389490 H3 0.775618 0.224382 H4 0.756890 0.243110 C5 6.220240 -0.220240 H1 0.732191 0.267809 H5 0.719804 0.280196 N4 7.861814 -0.861814 H6 0.527840 0.472160 H7 0.535215 0.464785 H8 0.534701 0.465299 Total Charge = 1.00 Dipole : x = -6.8495, y = 0.1134, z = 1.0026 = 6.9234 debye Natural Atomic Orbital Populations Nao Atom Type Basis Occupancy --- ------ ------- ----- --------- 1 C1 S MIN 1.998792 2 C1 S MIN 0.976443 3 C1 S RYD 0.002798 4 C1 S RYD 0.000064 5 C1 PX MIN 1.126969 6 C1 PX RYD 0.004984 7 C1 PY MIN 0.957486 8 C1 PY RYD 0.008438 9 C1 PZ MIN 1.094229 10 C1 PZ RYD 0.004001 11 C1 DXY RYD 0.001937 12 C1 DXZ RYD 0.001954 13 C1 DYZ RYD 0.001389 14 C1 DXX-YY RYD 0.003185 15 C1 D3ZZ-RR RYD 0.002018 16 H2 S MIN 0.718161 17 H2 S RYD 0.000446 18 C2 S MIN 1.998625 19 C2 S MIN 0.941711 20 C2 S RYD 0.001739 21 C2 S RYD 0.000112 22 C2 PX MIN 0.762279 23 C2 PX RYD 0.007802 24 C2 PY MIN 0.498679 25 C2 PY RYD 0.004545 26 C2 PZ MIN 1.102149 27 C2 PZ RYD 0.004475 28 C2 DXY RYD 0.003101 29 C2 DXZ RYD 0.002695 30 C2 DYZ RYD 0.001339 31 C2 DXX-YY RYD 0.001992 32 C2 D3ZZ-RR RYD 0.002094 33 N1 S MIN 1.999427 34 N1 S MIN 1.404128 35 N1 S RYD 0.000113 36 N1 S RYD 0.000021 37 N1 PX MIN 1.165031 38 N1 PX RYD 0.002370 39 N1 PY MIN 1.578652 40 N1 PY RYD 0.003500 41 N1 PZ MIN 1.317907 42 N1 PZ RYD 0.001258 43 N1 DXY RYD 0.004725 44 N1 DXZ RYD 0.001434 45 N1 DYZ RYD 0.004588 46 N1 DXX-YY RYD 0.002431 47 N1 D3ZZ-RR RYD 0.003315 48 C3 S MIN 1.999251 49 C3 S MIN 0.787764 50 C3 S RYD 0.005047 51 C3 S RYD 0.000167 52 C3 PX MIN 0.955124 53 C3 PX RYD 0.005760 54 C3 PY MIN 0.838253 55 C3 PY RYD 0.015065 56 C3 PZ MIN 1.005210 57 C3 PZ RYD 0.007702 58 C3 DXY RYD 0.002876 59 C3 DXZ RYD 0.001553 60 C3 DYZ RYD 0.002019 61 C3 DXX-YY RYD 0.003094 62 C3 D3ZZ-RR RYD 0.001920 63 N2 S MIN 1.999204 64 N2 S MIN 1.418756 65 N2 S RYD 0.001056 66 N2 S RYD 0.000025 67 N2 PX MIN 1.335972 68 N2 PX RYD 0.004230 69 N2 PY MIN 1.443100 70 N2 PY RYD 0.002738 71 N2 PZ MIN 1.387709 72 N2 PZ RYD 0.002620 73 N2 DXY RYD 0.003760 74 N2 DXZ RYD 0.003244 75 N2 DYZ RYD 0.004471 76 N2 DXX-YY RYD 0.005401 77 N2 D3ZZ-RR RYD 0.004117 78 C4 S MIN 1.999224 79 C4 S MIN 1.038852 80 C4 S RYD 0.001221 81 C4 S RYD 0.000032 82 C4 PX MIN 1.052164 83 C4 PX RYD 0.003651 84 C4 PY MIN 1.163164 85 C4 PY RYD 0.003986 86 C4 PZ MIN 1.214586 87 C4 PZ RYD 0.004309 88 C4 DXY RYD 0.001342 89 C4 DXZ RYD 0.001029 90 C4 DYZ RYD 0.001548 91 C4 DXX-YY RYD 0.001388 92 C4 D3ZZ-RR RYD 0.002159 93 H3 S MIN 0.750706 94 H3 S RYD 0.001367 95 H4 S MIN 0.733582 96 H4 S RYD 0.001185 97 C5 S MIN 1.999324 98 C5 S MIN 1.054654 99 C5 S RYD 0.001448 100 C5 S RYD 0.000038 101 C5 PX MIN 0.732713 102 C5 PX RYD 0.003501 103 C5 PY MIN 1.164339 104 C5 PY RYD 0.002165 105 C5 PZ MIN 1.230658 106 C5 PZ RYD 0.003713 107 C5 DXY RYD 0.001245 108 C5 DXZ RYD 0.000529 109 C5 DYZ RYD 0.001532 110 C5 DXX-YY RYD 0.002344 111 C5 D3ZZ-RR RYD 0.003012 112 H1 S MIN 0.740991 113 H1 S RYD 0.001108 114 H5 S MIN 0.732901 115 H5 S RYD 0.001224 116 N4 S MIN 1.999680 117 N4 S MIN 1.391245 118 N4 S RYD 0.000572 119 N4 S RYD 0.000011 120 N4 PX MIN 1.430844 121 N4 PX RYD 0.001528 122 N4 PY MIN 1.476689 123 N4 PY RYD 0.000897 124 N4 PZ MIN 1.481268 125 N4 PZ RYD 0.000891 126 N4 DXY RYD 0.001747 127 N4 DXZ RYD 0.001137 128 N4 DYZ RYD 0.001293 129 N4 DXX-YY RYD 0.001785 130 N4 D3ZZ-RR RYD 0.002523 131 H6 S MIN 0.523615 132 H6 S RYD 0.000882 133 H7 S MIN 0.527648 134 H7 S RYD 0.001165 135 H8 S MIN 0.527806 136 H8 S RYD 0.001100 Total MIN occupancy: 57.777661 Total RYD occupancy: 0.222339 Total occupancy: 58.000000 Natural Atomic Populations and Charges Atom Occupancy Charge ------ ----------- ----------- C1 6.184687 -0.184687 H2 0.718607 0.281393 C2 5.333337 0.666663 N1 7.488900 -0.488900 C3 5.630805 0.369195 N2 7.616405 -0.616405 C4 6.488653 -0.488653 H3 0.752073 0.247927 H4 0.734768 0.265232 C5 6.201214 -0.201214 H1 0.742099 0.257901 H5 0.734126 0.265874 N4 7.792110 -0.792110 H6 0.524497 0.475503 H7 0.528813 0.471187 H8 0.528906 0.471094 Total Charge = 1.00 Dipole : x = -7.9224, y = -0.5851, z = 0.6727 = 7.9724 debye Q-minus(NAO) = -0.7921 Q-plus(NAO) = 0.4755 Electrostatic Charges and Quadrapoles Atom Charge ------ ------------- 1 C1 ... Q0 : -0.158769 ... Qx : -1.716168 ... Qy : -0.240732 ... Qz : -0.312671 ... Qxx: 0.335216 ... Qyy: 0.642014 ... Qzz: -0.977230 ... Qxy: -0.250651 ... Qxz: 0.126054 ... Qyz: 0.429575 11 H2 0.371479 12 C2 ... Q0 : -0.345292 ... Qx : 1.809245 ... Qy : -1.610368 ... Qz : -0.196228 ... Qxx: 0.658038 ... Qyy: 0.718236 ... Qzz: -1.376275 ... Qxy: 0.040773 ... Qxz: 0.162023 ... Qyz: 0.037587 22 N1 ... Q0 : -0.138056 ... Qx : 0.315533 ... Qy : -1.369347 ... Qz : -0.466230 ... Qxx: 1.366907 ... Qyy: -0.628048 ... Qzz: -0.738860 ... Qxy: -0.219378 ... Qxz: 0.370809 ... Qyz: 0.326905 32 C3 ... Q0 : 0.047336 ... Qx : 1.124894 ... Qy : -0.822878 ... Qz : -0.072630 ... Qxx: 0.245571 ... Qyy: 1.010418 ... Qzz: -1.255989 ... Qxy: 0.041163 ... Qxz: 0.062518 ... Qyz: 0.003081 42 N2 ... Q0 : 0.103900 ... Qx : 1.395712 ... Qy : 1.348198 ... Qz : 0.434041 ... Qxx: 1.529288 ... Qyy: -0.147851 ... Qzz: -1.381436 ... Qxy: -0.359127 ... Qxz: -0.001362 ... Qyz: 0.284856 52 C4 ... Q0 : -0.260683 ... Qx : 1.422593 ... Qy : -0.740858 ... Qz : 0.801896 ... Qxx: 0.557158 ... Qyy: 0.427511 ... Qzz: -0.984669 ... Qxy: 0.109397 ... Qxz: 0.203210 ... Qyz: 0.024470 62 H3 0.260878 63 H4 0.198450 64 C5 ... Q0 : -0.512898 ... Qx : 0.275090 ... Qy : 0.588109 ... Qz : -0.236381 ... Qxx: 0.012738 ... Qyy: 0.300434 ... Qzz: -0.313172 ... Qxy: -0.090595 ... Qxz: -0.132613 ... Qyz: -0.088389 74 H1 0.253598 75 H5 0.244439 76 N4 ... Q0 : -0.292747 ... Qx : 1.615341 ... Qy : -0.319044 ... Qz : 0.184297 ... Qxx: 0.973382 ... Qyy: -0.088933 ... Qzz: -0.884449 ... Qxy: 0.004592 ... Qxz: -0.334410 ... Qyz: -0.009728 86 H6 0.407592 87 H7 0.427492 88 H8 0.393281 RMS fit: 1.569136 %RMS fit: 2.390265 Total Charge = 1.00 Dipole : x = -7.4611, y = -0.9296, z = 0.4575 = 7.5327 debye Electrostatic Charges Atom Charge ------ ------------- 1 C1 -0.360512 2 H2 0.309462 3 C2 0.701246 4 N1 -0.388174 5 C3 0.323464 6 N2 -0.558448 7 C4 -0.248936 8 H3 0.132640 9 H4 0.128621 10 C5 0.258056 11 H1 0.079124 12 H5 0.089303 13 N4 -0.641880 14 H6 0.390788 15 H7 0.391300 16 H8 0.393947 RMS fit: 3.026320 %RMS fit: 4.836413 Total Charge = 1.00 Dipole : x = -7.5115, y = -0.8996, z = 0.4090 = 7.5762 debye Reason for exit: Successful completion Properties Program CPU Time : 000:00:02.0 Properties Program Wall Time: 000:00:02.1 7.616464 -0.616464 C4 6.488735 -0.488735 H3 0.752063 0.247937 H4 0.734765 0.265235 C5 6.201078 -0.201078 H1 0.742136 0.257864 H5 0.734036 0.265964 N4 7.792181 -0.792181 H6 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 Љ 1995 - 2003 ---------------------------------------------------- Spartan 'O4 Quantum Mechanics Module 121 Windows PC (Intel x86) -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment M001 $end $molecule 1 1 6 3.3632588474 0.085049412308 0.23854761664 1 4.3352867439 0.37910563811 0.55314535888 6 2.790633008 -0.93812589418 -0.3887431995 7 2.1924058715 0.80497165254 0.30356549345 6 1.221281835 0.065763602271 -0.20022559148 7 1.5866259937 -1.1715340955 -0.65957734932 6 -0.18667604258 0.55602681745 -0.32718491667 1 -0.43399005895 0.7135644454 -1.3740919786 1 -0.23457569426 1.5132126255 0.18047357314 6 -1.153286975 -0.44651744125 0.29140819799 1 -1.0133081945 -0.54441893755 1.3575398507 1 -1.0761970449 -1.4177794816 -0.17264431533 7 -2.5853346622 0.015308971385 0.087688501266 1 -3.2474859275 -0.63206913955 0.49418241186 1 -2.809809981 0.098257235205 -0.89483216867 1 -2.7488277189 0.91918458946 0.51074851564 $end $rem JOBTYPE OPT TIDY_SYM TRUE EXCHANGE HF BASIS 6-31G(d) USE_SP_DERIV 2 GEOM_OPT_HESSIAN READ EXTERNAL_HESSIAN TRUE GUI GUI_SPARTAN TERSE_OUTPUT TRUE SCF_GUESS READ $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 88 MB Processing $rem in the input. ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 6-31G(d) ... USE_SP_DERIV 2 ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE ... SCF_GUESS READ Total Memory Limit in MB = 88 Mega-Array Size in MB = 31 ##################################################### # Entering fldman.exe on Wed Dec 20 07:10:54 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 basis functions ##################################################### # Entering gesman.exe on Wed Dec 20 07:10:56 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 07:10:57 2006 # ##################################################### 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 -356.9397111725 2.02E-003 2 -356.9472428540 2.89E-004 3 -356.9476668778 9.84E-005 4 -356.9477313590 3.51E-005 5 -356.9477390245 2.03E-005 6 -356.9477427543 1.17E-005 7 -356.9477453682 6.76E-006 8 -356.9477465666 4.26E-006 9 -356.9477471158 2.45E-006 10 -356.9477473330 1.29E-006 11 -356.9477473932 5.77E-007 12 -356.9477473887 3.00E-007 13 -356.9477473783 1.12E-007 14 -356.9477473838 3.80E-008 Convergence criterion met --------------------------------------- SCF time: CPU 55.07 s wall 56952.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 07:11:55 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010497 2 H 0.289406 3 C 0.365896 4 N -0.524939 5 C 0.430379 6 N -0.517434 7 C -0.389493 8 H 0.224368 9 H 0.243072 10 C -0.220101 11 H 0.267759 12 H 0.280317 13 N -0.861934 14 H 0.472145 15 H 0.464801 16 H 0.465259 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4280 Y -0.9624 Z 0.4691 Tot 7.5048 Quadrupole Moments (Debye-Ang) XX 3.7904 XY -5.5890 YY -45.1591 XZ -0.5139 YZ -1.0368 ZZ -44.5968 Traceless Quadrupole Moments (Debye-Ang) QXX 97.3366 QYY -49.5117 QZZ -47.8249 QXY -16.7669 QXZ -1.5416 QYZ -3.1105 Octapole Moments (Debye-Ang^2) XXX -106.7679 XXY -12.1138 XYY -41.7621 YYY 12.4053 XXZ 10.1551 XYZ 1.2382 YYZ 4.1608 XZZ -46.0730 YZZ 6.0895 ZZZ 8.7658 Traceless Octapole Moments (Debye-Ang^2) XXX 149.9087 YYY 128.6501 ZZZ -76.2486 XXY -200.8497 XXZ 83.0811 XYY -42.6225 XYZ 18.5727 XZZ -17.2862 YYZ -6.8325 YZZ 72.1997 Hexadecapole Moments (Debye-Ang^3) XXXX -650.5625 XXXY -7.4262 XXYY -211.5274 XYYY 8.2638 YYYY -180.5265 XXXZ 33.2654 XXYZ 5.5225 XYYZ -1.1741 YYYZ -14.4135 XXZZ -219.6804 XYZZ 10.4001 YYZZ -47.7183 XZZZ 19.5159 YZZZ -17.9124 ZZZZ -88.6935 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12151.5503 XXXY -1285.4423 XXXZ 1170.5425 XXYY -5020.1399 XXYZ 968.2283 XXZZ -7131.4104 XYYY 362.0006 XYYZ -897.3923 XYZZ 923.4418 XZZZ -273.1502 YYYY 3725.5007 YYYZ -348.3236 YYZZ 1294.6391 YZZZ -619.9048 ZZZZ 5836.7713 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 07:11:55 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 07:11:56 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 -0.0002250 -0.0000277 0.0000208 H 2 0.0000232 0.0000037 0.0000012 C 3 0.0001946 0.0000505 -0.0000234 N 4 0.0001339 0.0000159 -0.0000957 C 5 0.0000113 0.0000308 0.0000466 N 6 -0.0000863 -0.0000848 0.0000388 C 7 -0.0000152 -0.0000684 0.0000071 H 8 0.0000103 0.0000446 0.0000198 H 9 -0.0000330 0.0000137 0.0000498 C 10 0.0001618 -0.0000638 -0.0001042 H 11 -0.0000360 -0.0000108 -0.0000052 H 12 0.0000523 -0.0000071 -0.0000094 N 13 -0.0002018 0.0000934 0.0000892 H 14 0.0000032 0.0000245 0.0000070 H 15 0.0000440 -0.0000263 0.0000063 H 16 -0.0000373 0.0000117 -0.0000487 E(HF) = -356.9477474 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.3 Fast HF Program Wall Time: 000:00:10.5 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0002250 0.0000232 0.0001946 0.0001339 0.0000113 -0.0000863 2 -0.0000277 0.0000037 0.0000505 0.0000159 0.0000308 -0.0000848 3 0.0000208 0.0000012 -0.0000234 -0.0000957 0.0000466 0.0000388 7 8 9 10 11 12 1 -0.0000152 0.0000103 -0.0000330 0.0001618 -0.0000360 0.0000523 2 -0.0000684 0.0000446 0.0000137 -0.0000638 -0.0000108 -0.0000071 3 0.0000071 0.0000198 0.0000498 -0.0001042 -0.0000052 -0.0000094 13 14 15 16 1 -0.0002018 0.0000032 0.0000440 -0.0000373 2 0.0000934 0.0000245 -0.0000263 0.0000117 3 0.0000892 0.0000070 0.0000063 -0.0000487 Max gradient component = 2.250E-004 RMS gradient = 7.378E-005 Gradient time: CPU 10.71 s wall 11256.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 07:12:07 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 07:12:08 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 07:12:08 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 07:12:09 2006 # ##################################################### 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 -356.9481510676 8.04E-005 2 -356.9477467739 1.93E-005 3 -356.9477483876 6.62E-006 4 -356.9477485348 3.95E-006 5 -356.9477485992 1.15E-006 6 -356.9477486304 9.04E-007 7 -356.9477486637 5.93E-007 8 -356.9477486893 2.46E-007 9 -356.9477487003 1.14E-007 10 -356.9477486871 5.18E-008 Convergence criterion met --------------------------------------- SCF time: CPU 32.22 s wall 32366.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 07:12:42 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010513 2 H 0.289457 3 C 0.366011 4 N -0.525156 5 C 0.430369 6 N -0.517435 7 C -0.389465 8 H 0.224348 9 H 0.243129 10 C -0.220268 11 H 0.267803 12 H 0.280262 13 N -0.861777 14 H 0.472136 15 H 0.464796 16 H 0.465278 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4280 Y -0.9606 Z 0.4716 Tot 7.5047 Quadrupole Moments (Debye-Ang) XX 3.7939 XY -5.5882 YY -45.1616 XZ -0.5173 YZ -1.0377 ZZ -44.5950 Traceless Quadrupole Moments (Debye-Ang) QXX 97.3442 QYY -49.5220 QZZ -47.8223 QXY -16.7646 QXZ -1.5518 QYZ -3.1131 Octapole Moments (Debye-Ang^2) XXX -106.7250 XXY -12.0943 XYY -41.7693 YYY 12.3979 XXZ 10.1711 XYZ 1.2331 YYZ 4.1654 XZZ -46.0606 YZZ 6.1124 ZZZ 8.7491 Traceless Octapole Moments (Debye-Ang^2) XXX 150.1192 YYY 128.2243 ZZZ -76.5339 XXY -200.6622 XXZ 83.3090 XYY -42.8747 XYZ 18.4968 XZZ -17.2444 YYZ -6.7751 YZZ 72.4379 Hexadecapole Moments (Debye-Ang^3) XXXX -650.3406 XXXY -7.3514 XXYY -211.4616 XYYY 8.3669 YYYY -180.5177 XXXZ 33.2563 XXYZ 5.5516 XYYZ -1.1974 YYYZ -14.3837 XXZZ -219.6800 XYZZ 10.3313 YYZZ -47.7214 XZZZ 19.4497 YZZZ -17.8628 ZZZZ -88.7012 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12152.0636 XXXY -1282.5058 XXXZ 1174.0268 XXYY -5017.5790 XXYZ 970.4027 XXZZ -7134.4846 XYYY 367.9168 XYYZ -898.3584 XYZZ 914.5889 XZZZ -275.6684 YYYY 3723.1360 YYYZ -347.8465 YYZZ 1294.4430 YZZZ -622.5562 ZZZZ 5840.0416 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 07:12:42 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 07:12:43 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 -0.0001184 -0.0001445 -0.0000710 H 2 0.0000014 0.0000000 -0.0000005 C 3 0.0000621 0.0002443 0.0000216 N 4 0.0002089 0.0000662 0.0000134 C 5 -0.0001030 -0.0001628 -0.0000385 N 6 -0.0000475 -0.0000048 0.0001152 C 7 0.0000048 0.0000303 -0.0000152 H 8 -0.0000040 0.0000106 0.0000072 H 9 0.0000042 -0.0000053 0.0000120 C 10 0.0000034 -0.0000138 0.0000128 H 11 0.0000052 -0.0000176 -0.0000077 H 12 0.0000028 -0.0000101 -0.0000102 N 13 -0.0000864 0.0000403 0.0000458 H 14 0.0000667 0.0000473 -0.0000582 H 15 -0.0000179 0.0000011 0.0000103 H 16 0.0000179 -0.0000815 -0.0000370 E(HF) = -356.9477487 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.3 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001184 0.0000014 0.0000621 0.0002089 -0.0001030 -0.0000475 2 -0.0001445 -0.0000000 0.0002443 0.0000662 -0.0001628 -0.0000048 3 -0.0000710 -0.0000005 0.0000216 0.0000134 -0.0000385 0.0001152 7 8 9 10 11 12 1 0.0000048 -0.0000040 0.0000042 0.0000034 0.0000052 0.0000028 2 0.0000303 0.0000106 -0.0000053 -0.0000138 -0.0000176 -0.0000101 3 -0.0000152 0.0000072 0.0000120 0.0000128 -0.0000077 -0.0000102 13 14 15 16 1 -0.0000864 0.0000667 -0.0000179 0.0000179 2 0.0000403 0.0000473 0.0000011 -0.0000815 3 0.0000458 -0.0000582 0.0000103 -0.0000370 Max gradient component = 2.443E-004 RMS gradient = 7.054E-005 Gradient time: CPU 10.59 s wall 10645.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 07:12:53 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 07:12:54 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 07:12:54 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 07:12:55 2006 # ##################################################### 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 -356.9469427964 8.14E-005 2 -356.9477481556 1.35E-005 3 -356.9477488426 5.93E-006 4 -356.9477489491 2.63E-006 5 -356.9477489614 7.92E-007 6 -356.9477489417 4.39E-007 7 -356.9477489306 2.57E-007 8 -356.9477489201 1.68E-007 9 -356.9477489238 1.05E-007 10 -356.9477489053 5.83E-008 Convergence criterion met --------------------------------------- SCF time: CPU 31.07 s wall 31355.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 07:13:27 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010274 2 H 0.289425 3 C 0.365995 4 N -0.524908 5 C 0.430353 6 N -0.517359 7 C -0.389513 8 H 0.224388 9 H 0.243125 10 C -0.220260 11 H 0.267814 12 H 0.280212 13 N -0.861772 14 H 0.472151 15 H 0.464785 16 H 0.465288 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4270 Y -0.9591 Z 0.4767 Tot 7.5039 Quadrupole Moments (Debye-Ang) XX 3.7896 XY -5.5939 YY -45.1596 XZ -0.5201 YZ -1.0394 ZZ -44.5962 Traceless Quadrupole Moments (Debye-Ang) QXX 97.3350 QYY -49.5126 QZZ -47.8224 QXY -16.7818 QXZ -1.5603 QYZ -3.1182 Octapole Moments (Debye-Ang^2) XXX -106.7477 XXY -12.0835 XYY -41.7623 YYY 12.4021 XXZ 10.2527 XYZ 1.2370 YYZ 4.1820 XZZ -46.0568 YZZ 6.1354 ZZZ 8.7931 Traceless Octapole Moments (Debye-Ang^2) XXX 149.8858 YYY 127.9455 ZZZ -77.1537 XXY -200.6145 XXZ 84.1067 XYY -42.7336 XYZ 18.5545 XZZ -17.1521 YYZ -6.9530 YZZ 72.6690 Hexadecapole Moments (Debye-Ang^3) XXXX -650.5409 XXXY -7.3711 XXYY -211.3743 XYYY 8.4624 YYYY -180.4667 XXXZ 33.3900 XXYZ 5.5821 XYYZ -1.1931 YYYZ -14.4400 XXZZ -219.6530 XYZZ 10.3367 YYZZ -47.7548 XZZZ 19.4950 YZZZ -17.9124 ZZZZ -88.9063 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12137.0369 XXXY -1288.2293 XXXZ 1179.8127 XXYY -5009.2727 XXYZ 973.9880 XXZZ -7127.7641 XYYY 374.2935 XYYZ -900.6551 XYZZ 913.9358 XZZZ -279.1577 YYYY 3717.3095 YYYZ -352.5945 YYZZ 1291.9632 YZZZ -621.3936 ZZZZ 5835.8009 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 07:13:27 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 07:13:28 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 1‚ƒ„…†‡ˆ‰Š‹ŒŽ‘ўџџџ”•–—˜™š›œžŸ ЁЂЃЄЅІЇЈЉЊЋЌ­ЎЏАБВГДЕЖЗИЙКЛМНОПРСТУФХЦЧШЩЪЫЬЭЮЯабвгдежзийклмнопрстуфхцчшщъыьэюя№ёђѓєѕіїљ§џџџњћќ§ўџ6 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 0.0002248 0.0001486 0.0001006 H 2 0.0000083 0.0000187 0.0000266 C 3 0.0001777 -0.0003037 -0.0002079 N 4 -0.0001975 0.0000902 -0.0000250 C 5 -0.0000469 0.0001189 0.0000452 N 6 -0.0001858 -0.0001142 0.0000720 C 7 -0.0000014 -0.0000032 -0.0000005 H 8 0.0000124 0.0000121 0.0000135 H 9 -0.0000186 0.0000263 0.0000097 C 10 -0.0000155 0.0000583 0.0000271 H 11 -0.0000048 -0.0000072 -0.0000163 H 12 0.0000060 -0.0000193 -0.0000191 N 13 0.0000375 -0.0000380 -0.0000006 H 14 0.0000124 0.0000172 -0.0000325 H 15 -0.0000179 0.0000260 0.0000003 H 16 0.0000093 -0.0000307 0.0000068 E(HF) = -356.9477489 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0002248 0.0000083 0.0001777 -0.0001975 -0.0000469 -0.0001858 2 0.0001486 0.0000187 -0.0003037 0.0000902 0.0001189 -0.0001142 3 0.0001006 0.0000266 -0.0002079 -0.0000250 0.0000452 0.0000720 7 8 9 10 11 12 1 -0.0000014 0.0000124 -0.0000186 -0.0000155 -0.0000048 0.0000060 2 -0.0000032 0.0000121 0.0000263 0.0000583 -0.0000072 -0.0000193 3 -0.0000005 0.0000135 0.0000097 0.0000271 -0.0000163 -0.0000191 13 14 15 16 1 0.0000375 0.0000124 -0.0000179 0.0000093 2 -0.0000380 0.0000172 0.0000260 -0.0000307 3 -0.0000006 -0.0000325 0.0000003 0.0000068 Max gradient component = 3.037E-004 RMS gradient = 8.937E-005 Gradient time: CPU 10.53 s wall 10535.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 07:13:38 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 07:13:39 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 07:13:39 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 07:13:40 2006 # ##################################################### 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 -356.9482206699 6.49E-005 2 -356.9477491390 8.77E-006 3 -356.9477495442 4.39E-006 4 -356.9477496722 2.72E-006 5 -356.9477497464 1.52E-006 6 -356.9477498022 1.14E-006 7 -356.9477498688 6.01E-007 8 -356.9477498798 2.90E-007 9 -356.9477498982 1.31E-007 10 -356.9477498955 6.16E-008 Convergence criterion met --------------------------------------- SCF time: CPU 32.20 s wall 32466.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 07:14:13 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010209 2 H 0.289441 3 C 0.366194 4 N -0.524973 5 C 0.430308 6 N -0.517376 7 C -0.389490 8 H 0.224382 9 H 0.243110 10 C -0.220240 11 H 0.267809 12 H 0.280196 13 N -0.861814 14 H 0.472160 15 H 0.464785 16 H 0.465299 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4261 Y -0.9595 Z 0.4778 Tot 7.5030 Quadrupole Moments (Debye-Ang) XX 3.7894 XY -5.5931 YY -45.1576 XZ -0.5253 YZ -1.0409 ZZ -44.5967 Traceless Quadrupole Moments (Debye-Ang) QXX 97.3332 QYY -49.5080 QZZ -47.8252 QXY -16.7794 QXZ -1.5759 QYZ -3.1226 Octapole Moments (Debye-Ang^2) XXX -106.7174 XXY -12.0798 XYY -41.7610 YYY 12.4014 XXZ 10.2605 XYZ 1.2373 YYZ 4.1835 XZZ -46.0528 YZZ 6.1315 ZZZ 8.7955 Traceless Octapole Moments (Debye-Ang^2) XXX 150.0195 YYY 127.9427 ZZZ -77.2223 XXY -200.5557 XXZ 84.1884 XYY -42.8215 XYZ 18.5602 XZZ -17.1980 YYZ -6.9661 YZZ 72.6130 Hexadecapole Moments (Debye-Ang^3) XXXX -650.4236 XXXY -7.3812 XXYY -211.3606 XYYY 8.4720 YYYY -180.4181 XXXZ 33.2876 XXYZ 5.5957 XYYZ -1.2122 YYYZ -14.4390 XXZZ -219.5983 XYZZ 10.3347 YYZZ -47.7585 XZZZ 19.4328 YZZZ -17.9103 ZZZZ -88.9543 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12134.8736 XXXY -1289.1690 XXXZ 1177.3282 XXYY -5010.7591 XXYZ 975.1986 XXZZ -7124.1146 XYYY 375.4108 XYYZ -899.9060 XYZZ 913.7582 XZZZ -277.4223 YYYY 3719.3669 YYYZ -353.1466 YYZZ 1291.3922 YZZZ -622.0520 ZZZZ 5832.7224 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 07:14:13 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 07:14:14 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 0.0001000 0.0000357 0.0000412 H 2 -0.0000089 0.0000082 0.0000033 C 3 0.0000091 -0.0000638 -0.0001261 N 4 -0.0000995 0.0000126 -0.0000370 C 5 0.0000333 0.0000404 0.0000321 N 6 -0.0000584 -0.0000431 0.0001183 C 7 0.0000098 0.0000072 0.0000026 H 8 -0.0000021 0.0000107 0.0000015 H 9 0.0000022 0.0000087 0.0000064 C 10 0.0000013 -0.0000022 -0.0000050 H 11 -0.0000061 -0.0000001 -0.0000122 H 12 -0.0000003 -0.0000017 -0.0000141 N 13 0.0000521 -0.0000309 -0.0000276 H 14 -0.0000344 -0.0000332 0.0000080 H 15 0.0000016 0.0000183 -0.0000257 H 16 0.0000002 0.0000331 0.0000342 E(HF) = -356.9477499 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0001000 -0.0000089 0.0000091 -0.0000995 0.0000333 -0.0000584 2 0.0000357 0.0000082 -0.0000638 0.0000126 0.0000404 -0.0000431 3 0.0000412 0.0000033 -0.0001261 -0.0000370 0.0000321 0.0001183 7 8 9 10 11 12 1 0.0000098 -0.0000021 0.0000022 0.0000013 -0.0000061 -0.0000003 2 0.0000072 0.0000107 0.0000087 -0.0000022 -0.0000001 -0.0000017 3 0.0000026 0.0000015 0.0000064 -0.0000050 -0.0000122 -0.0000141 13 14 15 16 1 0.0000521 -0.0000344 0.0000016 0.0000002 2 -0.0000309 -0.0000332 0.0000183 0.0000331 3 -0.0000276 0.0000080 -0.0000257 0.0000342 Max gradient component = 1.261E-004 RMS gradient = 4.044E-005 Gradient time: CPU 10.55 s wall 10575.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 07:14:24 2006 # ##################################################### ##################################################### # Entering anlman.exe on Wed Dec 20 07:14:25 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010209 2 H 0.289441 3 C 0.366194 4 N -0.524973 5 C 0.430308 6 N -0.517376 7 C -0.389490 8 H 0.224382 9 H 0.243110 10 C -0.220240 11 H 0.267809 12 H 0.280196 13 N -0.861814 14 H 0.472160 15 H 0.464785 16 H 0.465299 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4261 Y -0.9595 Z 0.4778 Tot 7.5030 Quadrupole Moments (Debye-Ang) XX 3.7894 XY -5.5931 YY -45.1576 XZ -0.5253 YZ -1.0409 ZZ -44.5967 Traceless Quadrupole Moments (Debye-Ang) QXX 97.3332 QYY -49.5080 QZZ -47.8252 QXY -16.7794 QXZ -1.5759 QYZ -3.1226 Octapole Moments (Debye-Ang^2) XXX -106.7174 XXY -12.0798 XYY -41.7610 YYY 12.4014 XXZ 10.2605 XYZ 1.2373 YYZ 4.1835 XZZ -46.0528 YZZ 6.1315 ZZZ 8.7955 Traceless Octapole Moments (Debye-Ang^2) XXX 150.0195 YYY 127.9427 ZZZ -77.2223 XXY -200.5557 XXZ 84.1884 XYY -42.8215 XYZ 18.5602 XZZ -17.1980 YYZ -6.9661 YZZ 72.6130 Hexadecapole Moments (Debye-Ang^3) XXXX -650.4236 XXXY -7.3812 XXYY -211.3606 XYYY 8.4720 YYYY -180.4181 XXXZ 33.2876 XXYZ 5.5957 XYYZ -1.2122 YYYZ -14.4390 XXZZ -219.5983 XYZZ 10.3347 YYZZ -47.7585 XZZZ 19.4328 YZZZ -17.9103 ZZZZ -88.9543 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12134.8736 XXXY -1289.1690 XXXZ 1177.3282 XXYY -5010.7591 XXYZ 975.1986 XXZZ -7124.1146 XYYY 375.4108 XYYZ -899.9060 XYZZ 913.7582 XZZZ -277.4223 YYYY 3719.3669 YYYZ -353.1466 YYZZ 1291.3922 YZZZ -622.0520 ZZZZ 5832.7224 ----------------------------------------------------------------- ---F6--- Total job wall time: 2.1e+005 s 13 -0.0024984 -0.0003437 -0.0007705 H 14 0.0000950 0.0003657 0.0000029 H 15 -0.0000928 0.0002258 0.0003141 H 16 0.0000603 -0.0000295 -0.0000118 E(HF) = -356.9474046 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:11.4 Fast HF Program Wall Time: 000:00:13.5 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0058444 0.0002072 0.0027633 0.0024859 GeometryџџџџџџџџџџџџTCalculations)џџџџi,MoleculeџџџџџџџџџџџџjЙRules џџџџџџџџўџџџExternal AB INITIO PROGRAM: converted archive file Jobname.Temp 16 136 48 120 1 1 136 0 RHF 6-31G(d) OPT GEOMETRY 6 6.3544412 0.1530759 0.4593186 1 8.1910692 0.7268131 1.0368205 6 5.2669261 -1.8268128 -0.6411294 7 4.1455674 1.5256614 0.5165271 6 2.3088673 0.0969157 -0.3827248 7 2.9928947 -2.2794658 -1.1464067 6 -0.3473929 1.0215837 -0.6712932 1 -0.8101582 1.2258202 -2.6625774 1 -0.4318300 2.8744795 0.2003032 6 -2.1836831 -0.8085374 0.5824532 1 -1.9194118 -0.9038976 2.6034098 1 -2.0475532 -2.6822803 -0.2109882 7 -4.8845828 0.0594700 0.1582205 1 -6.1429486 -1.1317193 0.9647739 1 -5.3032405 0.1534744 -1.7040647 1 -5.1889647 1.7954192 0.8973576 BASIS 0 6 1 1 0 1 3 7 1 0 1 1 10 1 0 2 1 11 1 0 0 3 12 2 0 0 1 15 2 0 0 6 16 3 0 1 3 22 3 0 1 1 25 3 0 2 1 26 3 0 0 6 27 4 0 1 3 33 4 0 1 1 36 4 0 2 1 37 4 0 0 6 38 5 0 1 3 44 5 0 1 1 47 5 0 2 1 48 5 0 0 6 49 6 0 1 3 55 6 0 1 1 58 6 0 2 1 59 6 0 0 6 60 7 0 1 3 66 7 0 1 1 69 7 0 2 1 70 7 0 0 3 71 8 0 0 1 74 8 0 0 3 75 9 0 0 1 78 9 0 0 6 79 10 0 1 3 85 10 0 1 1 88 10 0 2 1 89 10 0 0 3 90 11 0 0 1 93 11 0 0 3 94 12 0 0 1 97 12 0 0 6 98 13 0 1 3 104 13 0 1 1 107 13 0 2 1 108 13 0 0 3 109 14 0 0 1 112 14 0 0 3 113 15 0 0 1 116 15 0 0 3 117 16 0 0 1 120 16 0 3.0475249000D+003 5.3633438234D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.5736951000D+002 9.8945060758D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.0394869000D+002 1.5972822308D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.9210155000D+001 2.0791870615D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.2866630000D+000 1.7741742532D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.1639270000D+000 6.1257982601D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.8682724000D+000 -3.9955635160D-001 1.2960827175D+000 0.0000000000D+000 0.0000000000D+000 1.8812885000D+000 -1.8415523929D-001 9.9375362822D-001 0.0000000000D+000 0.0000000000D+000 5.4424930000D-001 5.1639037938D-001 4.9595271376D-001 0.0000000000D+000 0.0000000000D+000 1.6871440000D-001 1.8761787212D-001 1.5412755095D-001 0.0000000000D+000 0.0000000000D+000 8.0000000000D-001 0.0000000000D+000 0.0000000000D+000 1.1138249281D+000 0.0000000000D+000 1.8731137000D+001 2.1493541833D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.8253937000D+000 3.6457112721D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.4012170000D-001 4.1505142766D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.6127780000D-001 1.8138068393D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.0475249000D+003 5.3633438234D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.5736951000D+002 9.8945060758D-001 0.0000000000D+000 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-1.14640674176000 6 -0.34739293706000 1.02158373050000 -0.67129320717300 1 -0.81015820118800 1.22582021404000 -2.66257737681000 1 -0.43183000923100 2.87447952211000 0.20030316930200 6 -2.18368312674000 -0.80853738701300 0.58245318370800 1 -1.91941179180000 -0.90389756682200 2.60340982066000 1 -2.04755322448000 -2.68228027012000 -0.21098816233200 7 -4.88458277403000 0.05947002518190 0.15822046181700 1 -6.14294857702000 -1.13171928983000 0.96477388927400 1 -5.30324048875000 0.15347435844100 -1.70406469905000 1 -5.18896471684000 1.79541921136000 0.89735762723300 9041477D+000 4.4179531421D-001 -2.8450924745D-001 -1.1664068981D-001 -3.1554048901D-001 -1.5753257884D-001 4.5750493538D-001 -3.3799031317D-001 2.8697718862D-001 7.9549173373D-002 3.0039922895D-003 9.9752620248D-002 -4.4322171779D-002 3.8839563224D-002 2.1940263647D-002 -6.7158161332D-001 -4.7045957928D-001 9.9223616516D-002 1.2190297466D-001 1.4564180240D-003 9.9330009234D-002 -2.0637942686D-001 4.0447 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 3 BEGIN "OPT" "HF" "6-31G*" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE SCF_ITERS = 10.00000000 PROP VALUE SCF_CTIME = 32.19600000 PROP VALUE CORR_ENERGIES 1 BEGIN -356.9477499 END PROP VALUE QM_DIPOLE 3 BEGIN -7.4260677 -0.9594940 0.4778440 END PROP VALUE QM_QUADPOLE 6 BEGIN 97.3332463 -49.5080193 -47.8252270 -16.7794146 -1.5759482 -3.1226010 END PROP VALUE QM_OCTPOLE 10 BEGIN 150.0195316 127.9427291 -77.2223069 -200.5557303 84.1884315 -42.8215442 18.5602016 -107.1979874 -6.9661247 72.6130012 END PROP VALUE BE_TIME_MIN = 0.1710000000 PROP VALUE BE_TIME_MIN = 0.1700000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1700000000 PROP VALUE SOLV_SM54_A = -81.59308400 PROP VALUE BE_TIME_MIN = 0.003000000000 PROP STRING PROP_KEYWORDS 2 BEGIN "POP" "MULPOP" END PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -223988.1256 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 18.7266444 1.3956189 17.1187171 4.7543697 14.0503961 5.1819495 15.5986019 1.5274924 1.5126516 18.5744389 1.4865849 1.4836016 6.3552391 3.6639169 3.6550295 3.6577553 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 19.7347511 5.0894120 19.3033168 8.0426957 9.2380631 8.9751962 11.1102046 5.3570409 5.3273210 13.0429389 5.2748847 5.2688638 3.3920765 8.7485610 8.6389661 8.6543742 END PROP VALUE CPKVOLUME = 118.7430079 PROP VALUE CPKAREA = 145.1986667 PROP VALUE OVALITY = 1.242814970 PROP VALUE WEIGHT = 110.1400000 PROP VALUE HOMO_N = 29.00000000 PROP VALUE E_HOMO = -0.4649452758 PROP VALUE E_LUMO = -0.08676047117 PROP VALUE TOT_ELECTRONEG = 0.2758528735 PROP VALUE TOT_HARDNESS = 0.1890924023 PROP STRING LogP_GC = "FAILED" PROP VALUE MO_ENERGY 136 BEGIN -15.8984288 -15.7257645 -15.7071595 -11.4980249 -11.4781425 -11.4460480 -11.4141749 -11.4101037 -1.5231244 -1.5184755 -1.3209357 -1.2473595 -1.1406890 -1.0581527 -0.9807727 -0.9737961 -0.9193547 -0.8916086 -0.8518716 -0.8228262 -0.7978050 -0.7642134 -0.7243989 -0.7163460 -0.6937089 -0.6651159 -0.5563407 -0.5332668 -0.4649453 -0.086760471 -0.022067673 0.047671083 0.056762388 0.064962571 0.088055216 0.1016103 0.1333724 0.1366951 0.1649565 0.1798928 0.1865619 0.2320367 0.2440426 0.2810857 0.3379668 0.3955869 0.4333272 0.4971694 0.5396767 0.5506215 0.5713011 0.5800431 0.5960689 0.6085887 0.6313691 0.6763417 0.7114598 0.7165342 0.7436866 0.7473614 0.7647230 0.7780205 0.8345236 0.8607739 0.8749132 0.8950541 0.9076496 0.9109070 0.9233121 0.9341028 0.9504785 0.9672978 0.9724144 0.9949006 1.0244345 1.0301875 1.0312149 1.0499618 1.0785509 1.1461372 1.2095824 1.2394125 1.3018801 1.3660133 1.4023186 1.4699584 1.4879799 1.5292404 1.5579796 1.6003304 1.6113118 1.6792459 1.6942209 1.7611553 1.8343452 1.9037895 1.9192908 1.9777320 2.0053585 2.0113514 2.0645390 2.0820508 2.0968644 2.1482061 2.2540503 2.2923843 2.3540721 2.3627344 2.4321111 2.4385439 2.4579652 2.4953461 2.5293307 2.5800925 2.5994942 2.6115987 2.6870322 2.6998440 2.7187137 2.8052654 2.8202165 2.8728535 2.8773262 2.9499717 3.0293681 3.2352098 3.2696222 3.4407584 3.9587543 4.3102652 4.3419260 4.4167563 4.4535429 4.5447163 4.6615714 4.7839147 END DIPOLE -7.4174782 -0.96163546 0.47335250 PROP VALUE DIPOLE_VEC 3 BEGIN -7.4174782 -0.9616355 0.4733525 END PROP VALUE DIPOLE_MAG = 7.494517248 PROP STRING PRINT_MUL = "PRINTED" PROP VALUE Q_MINUS_MUL = -0.8618144159 PROP VALUE Q_PLUS_MUL = 0.4721601684 MULLIKEN 0.010208673 0.28944130 0.36619396 -0.52497310 0.43030813 -0.51737637 -0.38948975 0.22438170 0.24311045 -0.22024014 0.26780921 0.28019624 -0.86181442 0.47216017 0.46478488 0.46529906 PROP VALUE MULCHARGES BYATOM BEGIN 0.010208673 0.2894413 0.3661940 -0.5249731 0.4303081 -0.5173764 -0.3894898 0.2243817 0.2431105 -0.2202401 0.2678092 0.2801962 -0.8618144 0.4721602 0.4647849 0.4652991 END PROP VALUE Q_MINUS_NAO = -0.7921098574 PROP VALUE Q_PLUS_NAO = 0.4755033101 NPA -0.18468734 0.28139280 0.66666344 -0.48890030 0.36919479 -0.61640463 -0.48865324 0.24792658 0.26523238 -0.20121442 0.25790070 0.26587441 -0.79210986 0.47550331 0.47118713 0.47109423 PROP VALUE NATCHARGES BYATOM BEGIN -0.1846873 0.2813928 0.6666634 -0.4889003 0.3691948 -0.6164046 -0.4886532 0.2479266 0.2652324 -0.2012144 0.2579007 0.2658744 -0.7921099 0.4755033 0.4711871 0.4710942 END PROP STRING PRINT_NAT = "PRINTED" PROP VALUE CHELP_INFO = 1025.501100 PROP VALUE Q1_POINTS = 88.00000000 PROP VALUE Q1_COORDS 88 3 BEGIN 6.4544412 0.1530759 0.4593186 6.2544412 0.1530759 0.4593186 6.3544412 0.2530759 0.4593186 6.3544412 0.053075900 0.4593186 6.3544412 0.1530759 0.5593186 6.3544412 0.1530759 0.3593186 6.2967062 0.0953409 0.4015836 6.4121762 0.2108109 0.4015836 6.4121762 0.0953409 0.5170536 6.2967062 0.2108109 0.5170536 8.1910692 0.7268131 1.0368205 5.3669261 -1.8268128 -0.6411294 5.1669261 -1.8268128 -0.6411294 5.2669261 -1.7268128 -0.6411294 5.2669261 -1.9268128 -0.6411294 5.2669261 -1.8268128 -0.5411294 5.2669261 -1.8268128 -0.7411294 5.2091911 -1.8845478 -0.6988644 5.3246611 -1.7690778 -0.6988644 5.3246611 -1.8845478 -0.5833944 5.2091911 -1.7690778 -0.5833944 4.2455674 1.5256614 0.5165271 4.0455674 1.5256614 0.5165271 4.1455674 1.6256614 0.5165271 4.1455674 1.4256614 0.5165271 4.1455674 1.5256614 0.6165271 4.1455674 1.5256614 0.4165271 4.0878324 1.4679264 0.4587921 4.2033024 1.5833964 0.4587921 4.2033024 1.4679264 0.5742621 4.0878324 1.5833964 0.5742621 2.4088673 0.0969157 -0.3827248 2.2088673 0.0969157 -0.3827248 2.3088673 0.1969157 -0.3827248 2.3088673 -0.0030843000 -0.3827248 2.3088673 0.0969157 -0.2827248 2.3088673 0.0969157 -0.4827248 2.2511323 0.039180674 -0.4404598 2.3666023 0.1546507 -0.4404598 2.3666023 0.039180674 -0.3249898 2.2511323 0.1546507 -0.3249898 3.0928947 -2.2794658 -1.1464067 2.8928947 -2.2794658 -1.1464067 2.9928947 -2.1794658 -1.1464067 2.9928947 -2.3794658 -1.1464067 2.9928947 -2.2794658 -1.0464067 2.9928947 -2.2794658 -1.2464067 2.9351597 -2.3372008 -1.2041417 3.0506297 -2.2217308 -1.2041417 3.0506297 -2.3372008 -1.0886717 2.9351597 -2.2217308 -1.0886717 -0.2473929 1.0215837 -0.6712932 -0.4473929 1.0215837 -0.6712932 -0.3473929 1.1215837 -0.6712932 -0.3473929 0.9215837 -0.6712932 -0.3473929 1.0215837 -0.5712932 -0.3473929 1.0215837 -0.7712932 -0.4051279 0.9638487 -0.7290282 -0.2896579 1.0793187 -0.7290282 -0.2896579 0.9638487 -0.6135582 -0.4051279 1.0793187 -0.6135582 -0.8101582 1.2258202 -2.6625774 -0.4318300 2.8744795 0.2003032 -2.0836831 -0.8085374 0.5824532 -2.2836831 -0.8085374 0.5824532 -2.1836831 -0.7085374 0.5824532 -2.1836831 -0.9085374 0.5824532 -2.1836831 -0.8085374 0.6824532 -2.1836831 -0.8085374 0.4824532 -2.2414181 -0.8662724 0.5247182 -2.1259481 -0.7508024 0.5247182 -2.1259481 -0.8662724 0.6401882 -2.2414181 -0.7508024 0.6401882 -1.9194118 -0.9038976 2.6034098 -2.0475532 -2.6822803 -0.2109882 -4.7845828 0.059470000 0.1582205 -4.9845828 0.059470000 0.1582205 -4.8845828 0.1594700 0.1582205 -4.8845828 -0.040530000 0.1582205 -4.8845828 0.059470000 0.2582205 -4.8845828 0.059470000 0.058220500 -4.9423178 0.0017349741 0.1004855 -4.8268478 0.1172050 0.1004855 -4.8268478 0.0017349741 0.2159555 -4.9423178 0.1172050 0.2159555 -6.1429486 -1.1317193 0.9647739 -5.3032405 0.1534744 -1.7040647 -5.1889647 1.7954192 0.8973576 END PROP VALUE Q1_CHARGES 88 BEGIN 10.1192215 -1.5700633 10.3090250 5.8445928 -17.9864883 -5.9953185 5.4495766 -15.2085950 -1.2027774 10.0820580 0.3714789 12.4335705 3.7006293 9.1227501 8.5035578 -16.6555302 -17.6338155 4.5145749 -2.9068845 1.6011785 -3.0253225 24.7388396 9.4626944 -2.3576967 -12.8887780 -14.6229576 -3.3701555 8.6172213 -17.3236351 4.6193638 2.9870476 5.2450584 0.6863796 12.1676874 12.7216604 -14.9027949 -16.3842128 2.1131044 -0.3258754 0.4680890 -1.7417597 27.8861627 10.1648317 0.8635686 -4.3830167 -23.9028374 -10.1929079 -1.4889933 -12.0292102 1.2723859 11.9139168 10.3281528 3.6798222 8.3016771 2.4928010 -8.1782818 -16.0302679 6.0525651 -2.4125046 1.0754401 -5.5700866 0.2608780 0.1984497 -1.1887550 1.5234604 2.0432859 5.4224055 -6.2815000 -1.4619688 -5.9350230 2.2818030 0.7195730 2.3638213 0.2535975 0.2444387 14.8042417 8.8655925 -9.1367132 6.4754426 -10.7285054 -11.6508370 -6.0426155 6.7523535 -5.8516676 6.2199611 0.4075916 0.4274924 0.3932806 END PROP VALUE Q1_RMS = 1.569135523 PROP VALUE Q1_PRMS = 0.02390264609 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN -0.1587687 -1.7161682 -0.2407320 -0.3126714 0.3352158 0.6420139 -0.9772297 -0.2506509 0.1260542 0.4295749 0.3714789 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.3452917 1.8092453 -1.6103679 -0.1962279 0.6580381 0.7182365 -1.3762746 0.040772612 0.1620230 0.037587064 -0.1380561 0.3155330 -1.3693468 -0.4662303 1.3669073 -0.6280478 -0.7388595 -0.2193776 0.3708086 0.3269053 0.047336461 1.1248940 -0.8228780 -0.072629670 0.2455707 1.0104181 -1.2559888 0.041163487 0.062518215 0.0030813930 0.1039001 1.3957122 1.3481983 0.4340407 1.5292876 -0.1478511 -1.3814365 -0.3591266 -0.0013624879 0.2848557 -0.2606826 1.4225928 -0.7408577 0.8018956 0.5571578 0.4275109 -0.9846687 0.1093969 0.2032098 0.024469516 0.2608780 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1984497 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.5128977 0.2750904 0.5881092 -0.2363811 0.012737944 0.3004340 -0.3131719 -0.0905951 -0.1326134 -0.088389115 0.2535975 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2444387 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.2927472 1.6153411 -0.3190441 0.1842972 0.9733821 -0.088933166 -0.8844489 0.0045918035 -0.3344101 -0.0097276016 0.4075916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.4274924 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.3932806 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP -0.36051247 0.30946186 0.70124646 -0.38817402 0.32346427 -0.55844766 -0.24893648 0.13263950 0.12862059 0.25805607 0.079124149 0.089302738 -0.64187970 0.39078757 0.39129997 0.39394715 PROP VALUE ESPCHARGES BYATOM BEGIN -0.3605125 0.3094619 0.7012465 -0.3881740 0.3234643 -0.5584477 -0.2489365 0.1326395 0.1286206 0.2580561 0.079124149 0.089302738 -0.6418797 0.3907876 0.3913000 0.3939471 END PROP VALUE CHELP_RMS = 3.026320020 PROP VALUE CHELP_PRMS = 3.026320020 PROP VALUE MOMENT_I_cm 3 BEGIN 0.2503003 0.036654777 0.033630417 END PROP VALUE MOMENT_I 3 BEGIN 67.3497206 459.9032827 501.2620614 END PROP VALUE TOTAL_MASS = 110.0718220 PROP VALUE PROP_TIME_MIN = 0.033 5.3019751079D-001 -4.7309569414D-001 4.4996545674D-002 -1.1998431961D-002 1.3731443513D-001 9.5954513778D-002 8.7117950132D-002 9.7174279198D-003 1.5842913163D-003 7.0535531723D-003 1.7657333747D-002 -1.0547157000D-002 9.4733904927D-003 -3.1618297069D-003 -3.6713895356D-003 -2.9632224932D-001 -5.68073934Spartan '04 Quantum Mechanics Program: (PC/x86) Release 121 Job type: Geometry optimization. Method: RHF Basis set: 6-31G(D) Number of shells: 48 Number of basis functions: 136 SCF model: A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation Optimization: Step Energy Max Grad. Max Dist. 1 -356.9477474 0.000175 0.013710 2 -356.9477477 0.000419 0.003960 3 -356.9477486 0.000113 0.004939 Reason for exit: Sucessful completion Quantum Mechanics Program CPU Time : 000:04:33.9 Quantum Mechanics Program Wall Time: 000:02:35.1 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 -81.599 Memory Used: 665.23 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.2 Semi-Empirical Program Wall Time: 000:00:00.2 Spartan '04 Properties Program: (PC/x86) Release 121 Dipole moment: X = -7.418873 Y = -0.961116 Z = 0.468218 Total Dipole: 7.495509 Debye Mulliken Population Analysis AO atom type Occupancy -- ---- ---- --------- 1 C1 S 1.996406 2 C1 S 0.668933 3 C1 PX 0.756534 4 C1 PY 0.635010 5 C1 PZ 0.621054 6 C1 S 0.438283 7 C1 PX 0.216463 8 C1 PY 0.170453 9 C1 PZ 0.402110 10 C1 DXX 0.049484 11 C1 DYY 0.009985 12 C1 DZZ -0.011283 13 C1 DXY 0.016612 14 C1 DXZ 0.009725 15 C1 DYZ 0.009810 16 H2 S 0.510742 17 H2 S 0.199842 18 C2 S 1.997206 19 C2 S 0.758727 20 C2 PX 0.673460 21 C2 PY 0.376743 22 C2 PZ 0.737213 23 C2 S 0.444032 24 C2 PX 0.073229 25 C2 PY 0.125500 26 C2 PZ 0.379186 27 C2 DXX 0.027321 28 C2 DYY 0.002747 29 C2 DZZ -0.009555 30 C2 DXY 0.021172 31 C2 DXZ 0.018724 32 C2 DYZ 0.008298 33 N1 S 1.996240 34 N1 S 0.798593 35 N1 PX 0.715428 36 N1 PY 0.895885 37 N1 PZ 0.722317 38 N1 S 0.960427 39 N1 PX 0.275597 40 N1 PY 0.562897 41 N1 PZ 0.556570 42 N1 DXX 0.012729 43 N1 DYY -0.003038 44 N1 DZZ -0.008031 45 N1 DXY 0.020264 46 N1 DXZ 0.010097 47 N1 DYZ 0.009070 48 C3 S 1.996391 49 C3 S 0.664663 50 C3 PX 0.708524 51 C3 PY 0.643964 52 C3 PZ 0.617626 53 C3 S 0.311577 54 C3 PX 0.100764 55 C3 PY 0.069681 56 C3 PZ 0.348079 57 C3 DXX 0.037175 58 C3 DYY 0.024948 59 C3 DZZ -0.011121 60 C3 DXY 0.028905 61 C3 DXZ 0.012255 62 C3 DYZ 0.016122 63 N2 S 1.996108 64 N2 S 0.780827 65 N2 PX 0.793581 66 N2 PY 0.827995 67 N2 PZ 0.769845 68 N2 S 0.943529 69 N2 PX 0.348727 70 N2 PY 0.451116 71 N2 PZ 0.560813 72 N2 DXX 0.013753 73 N2 DYY 0.010201 74 N2 DZZ -0.008999 75 N2 DXY 0.008220 76 N2 DXZ 0.012200 77 N2 DYZ 0.009532 78 C4 S 1.996880 79 C4 S 0.633164 80 C4 PX 0.672443 81 C4 PY 0.694047 82 C4 PZ 0.706524 83 C4 S 0.611676 84 C4 PX 0.260634 85 C4 PY 0.337831 86 C4 PZ 0.395439 87 C4 DXX 0.013476 88 C4 DYY 0.017697 89 C4 DZZ 0.022489 90 C4 DXY 0.009982 91 C4 DXZ 0.008437 92 C4 DYZ 0.008791 93 H3 S 0.521098 94 H3 S 0.254561 95 H4 S 0.517434 96 H4 S 0.239448 97 C5 S 1.996822 98 C5 S 0.644898 99 C5 PX 0.511895 100 C5 PY 0.734173 101 C5 PZ 0.754333 102 C5 S 0.621697 103 C5 PX 0.111445 104 C5 PY 0.347512 105 C5 PZ 0.407675 106 C5 DXX 0.013969 107 C5 DYY 0.023186 108 C5 DZZ 0.028644 109 C5 DXY 0.010337 110 C5 DXZ 0.005615 111 C5 DYZ 0.007979 112 H1 S 0.521364 113 H1 S 0.210836 114 H5 S 0.518935 115 H5 S 0.200811 116 N4 S 1.995379 117 N4 S 0.768054 118 N4 PX 0.849688 119 N4 PY 0.845435 120 N4 PZ 0.845730 121 N4 S 0.808184 122 N4 PX 0.532010 123 N4 PY 0.559604 124 N4 PZ 0.558577 125 N4 DXX 0.018346 126 N4 DYY 0.027237 127 N4 DZZ 0.029099 128 N4 DXY 0.010454 129 N4 DXZ 0.007957 130 N4 DYZ 0.006074 131 H6 S 0.473821 132 H6 S 0.054031 133 H7 S 0.475346 134 H7 S 0.059891 135 H8 S 0.475500 136 H8 S 0.059198 Atom Occupancy Charge ------ ----------- ----------- C1 5.989578 0.010422 H2 0.710583 0.289417 C2 5.634002 0.365998 N1 7.525044 -0.525044 C3 5.569552 0.430448 N2 7.517448 -0.517448 C4 6.389510 -0.389510 H3 0.775658 0.224342 H4 0.756882 0.243118 C5 6.220181 -0.220181 H1 0.732200 0.267800 H5 0.719746 0.280254 N4 7.861828 -0.861828 H6 0.527852 0.472148 H7 0.535237 0.464763 H8 0.534698 0.465302 Total Charge = 1.00 Dipole : x = -6.8498, y = 0.1134, z = 0.9933 = 6.9224 debye Natural Atomic Orbital Populations Nao Atom Type Basis Occupancy --- ------ ------- ----- --------- 1 C1 S MIN 1.998793 2 C1 S MIN 0.976436 3 C1 S RYD 0.002799 4 C1 S RYD 0.000064 5 C1 PX MIN 1.127172 6 C1 PX RYD 0.004985 7 C1 PY MIN 0.957761 8 C1 PY RYD 0.008442 9 C1 PZ MIN 1.093335 10 C1 PZ RYD 0.003998 11 C1 DXY RYD 0.001941 12 C1 DXZ RYD 0.001953 13 C1 DYZ RYD 0.001388 14 C1 DXX-YY RYD 0.003186 15 C1 D3ZZ-RR RYD 0.002020 16 H2 S MIN 0.718227 17 H2 S RYD 0.000447 18 C2 S MIN 1.998625 19 C2 S MIN 0.941953 20 C2 S RYD 0.001739 21 C2 S RYD 0.000112 22 C2 PX MIN 0.762703 23 C2 PX RYD 0.007821 24 C2 PY MIN 0.497356 25 C2 PY RYD 0.004541 26 C2 PZ MIN 1.103138 27 C2 PZ RYD 0.004471 28 C2 DXY RYD 0.003098 29 C2 DXZ RYD 0.002699 30 C2 DYZ RYD 0.001340 31 C2 DXX-YY RYD 0.001994 32 C2 D3ZZ-RR RYD 0.002088 33 N1 S MIN 1.999428 34 N1 S MIN 1.404116 35 N1 S RYD 0.000113 36 N1 S RYD 0.000021 37 N1 PX MIN 1.164984 38 N1 PX RYD 0.002372 39 N1 PY MIN 1.579199 40 N1 PY RYD 0.003504 41 N1 PZ MIN 1.317470 42 N1 PZ RYD 0.001254 43 N1 DXY RYD 0.004729 44 N1 DXZ RYD 0.001429 45 N1 DYZ RYD 0.004591 46 N1 DXX-YY RYD 0.002432 47 N1 D3ZZ-RR RYD 0.003312 48 C3 S MIN 1.999251 49 C3 S MIN 0.787824 50 C3 S RYD 0.005046 51 C3 S RYD 0.000167 52 C3 PX MIN 0.954971 53 C3 PX RYD 0.005764 54 C3 PY MIN 0.838260 55 C3 PY RYD 0.015078 56 C3 PZ MIN 1.005171 57 C3 PZ RYD 0.007681 58 C3 DXY RYD 0.002878 59 C3 DXZ RYD 0.001553 60 C3 DYZ RYD 0.002023 61 C3 DXX-YY RYD 0.003095 62 C3 D3ZZ-RR RYD 0.001915 63 N2 S MIN 1.999204 64 N2 S MIN 1.418771 65 N2 S RYD 0.001055 66 N2 S RYD 0.000025 67 N2 PX MIN 1.336175 68 N2 PX RYD 0.004227 69 N2 PY MIN 1.443462 70 N2 PY RYD 0.002736 71 N2 PZ MIN 1.387208 72 N2 PZ RYD 0.002623 73 N2 DXY RYD 0.003766 74 N2 DXZ RYD 0.003237 75 N2 DYZ RYD 0.004465 76 N2 DXX-YY RYD 0.005412 77 N2 D3ZZ-RR RYD 0.004112 78 C4 S MIN 1.999224 79 C4 S MIN 1.038842 80 C4 S RYD 0.001221 81 C4 S RYD 0.000032 82 C4 PX MIN 1.052111 83 C4 PX RYD 0.003652 84 C4 PY MIN 1.163110 85 C4 PY RYD 0.003984 86 C4 PZ MIN 1.214747 87 C4 PZ RYD 0.004306 88 C4 DXY RYD 0.001344 89 C4 DXZ RYD 0.001026 90 C4 DYZ RYD 0.001550 91 C4 DXX-YY RYD 0.001385 92 C4 D3ZZ-RR RYD 0.002159 93 H3 S MIN 0.750732 94 H3 S RYD 0.001368 95 H4 S MIN 0.733565 96 H4 S RYD 0.001185 97 C5 S MIN 1.999324 98 C5 S MIN 1.054622 99 C5 S RYD 0.001447 100 C5 S RYD 0.000038 101 C5 PX MIN 0.732748 102 C5 PX RYD 0.003502 103 C5 PY MIN 1.164375 104 C5 PY RYD 0.002165 105 C5 PZ MIN 1.230557 106 C5 PZ RYD 0.003713 107 C5 DXY RYD 0.001246 108 C5 DXZ RYD 0.000530 109 C5 DYZ RYD 0.001532 110 C5 DXX-YY RYD 0.002343 111 C5 D3ZZ-RR RYD 0.003012 112 H1 S MIN 0.741013 113 H1 S RYD 0.001108 114 H5 S MIN 0.732873 115 H5 S RYD 0.001226 116 N4 S MIN 1.999680 117 N4 S MIN 1.391227 118 N4 S RYD 0.000572 119 N4 S RYD 0.000011 120 N4 PX MIN 1.430853 121 N4 PX RYD 0.001530 122 N4 PY MIN 1.476666 123 N4 PY RYD 0.000897 124 N4 PZ MIN 1.481230 125 N4 PZ RYD 0.000891 126 N4 DXY RYD 0.001749 127 N4 DXZ RYD 0.001134 128 N4 DYZ RYD 0.001287 129 N4 DXX-YY RYD 0.001785 130 N4 D3ZZ-RR RYD 0.002528 131 H6 S MIN 0.523660 132 H6 S RYD 0.000882 133 H7 S MIN 0.527670 134 H7 S RYD 0.001165 135 H8 S MIN 0.527836 136 H8 S RYD 0.001099 Total MIN occupancy: 57.777658 Total RYD occupancy: 0.222342 Total occupancy: 58.000000 Natural Atomic Populations and Charges Atom Occupancy Charge ------ ----------- ----------- C1 6.184273 -0.184273 H2 0.718674 0.281326 C2 5.333679 0.666321 N1 7.488953 -0.488953 C3 5.630675 0.369325 N2 7.616478 -0.616478 C4 6.488693 -0.488693 H3 0.752101 0.247899 H4 0.734750 0.265250 C5 6.201153 -0.201153 H1 0.742121 0.257879 H5 0.734098 0.265902 N4 7.792040 -0.792040 H6 0.524542 0.475458 H7 0.528834 0.471166 H8 0.528935 0.471065 Total Charge = 1.00 Dipole : x = -7.9223, y = -0.5838, z = 0.6612 = 7.9712 debye Q-minus(NAO) = -0.7920 Q-plus(NAO) = 0.4755 Electrostatic Charges and Quadrapoles Atom Charge ------ ------------- 1 C1 ... Q0 : -0.158354 ... Qx : -1.709198 ... Qy : -0.227303 ... Qz : -0.312139 ... Qxx: 0.311048 ... Qyy: 0.617334 ... Qzz: -0.928382 ... Qxy: -0.237992 ... Qxz: 0.130338 ... Qyz: 0.408331 11 H2 0.372179 12 C2 ... Q0 : -0.351602 ... Qx : 1.833092 ... Qy : -1.614544 ... Qz : -0.182440 ... Qxx: 0.660392 ... Qyy: 0.708680 ... Qzz: -1.369072 ... Qxy: 0.038840 ... Qxz: 0.163368 ... Qyz: 0.034049 22 N1 ... Q0 : -0.146280 ... Qx : 0.306130 ... Qy : -1.353509 ... Qz : -0.457170 ... Qxx: 1.299780 ... Qyy: -0.595561 ... Qzz: -0.704219 ... Qxy: -0.207408 ... Qxz: 0.347219 ... Qyz: 0.320341 32 C3 ... Q0 : 0.045366 ... Qx : 1.153450 ... Qy : -0.807182 ... Qz : -0.067735 ... Qxx: 0.245983 ... Qyy: 0.996926 ... Qzz: -1.242909 ... Qxy: 0.040715 ... Qxz: 0.059742 ... Qyz: 0.000237 42 N2 ... Q0 : 0.114309 ... Qx : 1.415184 ... Qy : 1.362252 ... Qz : 0.433914 ... Qxx: 1.549578 ... Qyy: -0.151814 ... Qzz: -1.397764 ... Qxy: -0.356149 ... Qxz: -0.006309 ... Qyz: 0.283904 52 C4 ... Q0 : -0.256719 ... Qx : 1.437346 ... Qy : -0.746352 ... Qz : 0.808937 ... Qxx: 0.562604 ... Qyy: 0.424492 ... Qzz: -0.987096 ... Qxy: 0.111212 ... Qxz: 0.205031 ... Qyz: 0.021157 62 H3 0.261052 63 H4 0.198620 64 C5 ... Q0 : -0.514441 ... Qx : 0.284701 ... Qy : 0.585136 ... Qz : -0.238890 ... Qxx: 0.018956 ... Qyy: 0.291397 ... Qzz: -0.310353 ... Qxy: -0.091704 ... Qxz: -0.137992 ... Qyz: -0.091071 74 H1 0.253588 75 H5 0.244447 76 N4 ... Q0 : -0.290503 ... Qx : 1.622548 ... Qy : -0.324839 ... Qz : 0.191195 ... Qxx: 0.988989 ... Qyy: -0.091823 ... Qzz: -0.897166 ... Qxy: 0.007374 ... Qxz: -0.331666 ... Qyz: -0.018719 86 H6 0.406725 87 H7 0.427865 88 H8 0.393747 RMS fit: 1.565492 %RMS fit: 2.382596 Total Charge = 1.00 Dipole : x = -7.4638, y = -0.9310, z = 0.4515 = 7.5352 debye Electrostatic Charges Atom Charge ------ ------------- 1 C1 -0.364739 2 H2 0.311028 3 C2 0.703851 4 N1 -0.389831 5 C3 0.329501 6 N2 -0.561126 7 C4 -0.252038 8 H3 0.132701 9 H4 0.129232 10 C5 0.259451 11 H1 0.078766 12 H5 0.089088 13 N4 -0.641909 14 H6 0.390674 15 H7 0.391327 16 H8 0.394025 RMS fit: 3.007078 %RMS fit: 4.793358 Total Charge = 1.00 Dipole : x = -7.5172, y = -0.9034, z = 0.3969 = 7.5817 debye Reason for exit: Successful completion Properties Program CPU Time : 000:00:01.7 Properties Program Wall Time: 000:00:01.7 4564D-002 3.6121722166D-002 -1.7123851903D-002 2.3409009848D-002 -4.6612711356D-003 -6.2465723524D-002 -8.7756886877D-003 -1.5873017816D-002 -1.9234290707D-002 -5.5932416130D-003 1.0984117127D-001 -6.2276012052D-001 -1.1979343851D-001 -5.0030986880D-002 -5.4691324176D-002 -6.6111846021D-001 2.6137774347D-002 7.6648954842D-002 5.6159677100D-002 5.268 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 Љ 1995 - 2003 ---------------------------------------------------- Spartan 'O4 Quantum Mechanics Module 121 Windows PC (Intel x86) -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment M001 $end $molecule 1 1 6 3.3634965602 0.085335780763 0.23594052905 1 4.3359159109 0.38054237793 0.54836711792 6 2.7903743678 -0.93966289246 -0.38856905226 7 2.1925874935 0.80533024433 0.29999412082 6 1.2208668846 0.064207675809 -0.20026104394 7 1.5855580916 -1.1744289932 -0.65546713689 6 -0.18677234426 0.5545500225 -0.32933914022 1 -0.43420517061 0.70671771496 -1.3770590025 1 -0.23402676662 1.514303857 0.1734210918 6 -1.1536590846 -0.44506084543 0.29394616925 1 -1.0126424723 -0.53930288216 1.3603385099 1 -1.0773197719 -1.4179941519 -0.16687088811 7 -2.5850004953 0.01634078884 0.089406725872 1 -3.2473090623 -0.63052720977 0.4965199983 1 -2.8099524578 0.099396009604 -0.8930103975 1 -2.7479116827 0.92025250319 0.51264239843 $end $rem JOBTYPE OPT TIDY_SYM TRUE EXCHANGE HF BASIS 6-31G(d) USE_SP_DERIV 2 GEOM_OPT_HESSIAN READ EXTERNAL_HESSIAN TRUE GUI GUI_SPARTAN TERSE_OUTPUT TRUE SCF_GUESS READ $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 102 MB Processing $rem in the input. ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 6-31G(d) ... USE_SP_DERIV 2 ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE ... SCF_GUESS READ Total Memory Limit in MB = 102 Mega-Array Size in MB = 31 ##################################################### # Entering fldman.exe on Wed Dec 20 07:14:30 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 basis functions ##################################################### # Entering gesman.exe on Wed Dec 20 07:14:30 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 07:14:31 2006 # ##################################################### 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 -356.9408744312 1.86E-003 2 -356.9473171861 2.66E-004 3 -356.9476785262 9.07E-005 4 -356.9477336632 3.21E-005 5 -356.9477401349 1.88E-005 6 -356.9477433546 1.09E-005 7 -356.9477456479 6.25E-006 8 -356.9477466875 3.94E-006 9 -356.9477471702 2.25E-006 10 -356.9477473494 1.19E-006 11 -356.9477473978 5.27E-007 12 -356.9477473957 2.70E-007 13 -356.9477473806 1.02E-007 14 -356.9477473898 3.35E-008 Convergence criterion met --------------------------------------- SCF time: CPU 47.85 s wall 48169.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 07:15:20 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010664 2 H 0.289436 3 C 0.365563 4 N -0.525122 5 C 0.430504 6 N -0.517277 7 C -0.389517 8 H 0.224381 9 H 0.243088 10 C       !"#$%&'(ўџџџ*+,-./0123456789:;<=>?@ABD<EFGHIJKLMNOPQRSTUVWXYZ[\]^_`abcdefghijklmnopqrstuvwxyz{}§џџџ~€ -0.220362 11 H 0.267783 12 H 0.280273 13 N -0.861674 14 H 0.472165 15 H 0.464865 16 H 0.465230 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4293 Y -0.9583 Z 0.4679 Tot 7.5055 Quadrupole Moments (Debye-Ang) XX 3.7941 XY -5.5857 YY -45.1657 XZ -0.5153 YZ -1.0365 ZZ -44.5935 Traceless Quadrupole Moments (Debye-Ang) QXX 97.3473 QYY -49.5320 QZZ -47.8154 QXY -16.7572 QXZ -1.5460 QYZ -3.1094 Octapole Moments (Debye-Ang^2) XXX -106.7558 XXY -12.0806 XYY -41.7632 YYY 12.4139 XXZ 10.1524 XYZ 1.2356 YYZ 4.1516 XZZ -46.0757 YZZ 6.1006 ZZZ 8.7348 Traceless Octapole Moments (Debye-Ang^2) XXX 150.0154 YYY 128.3027 ZZZ -76.3276 XXY -200.5105 XXZ 83.1701 XYY -42.6638 XYZ 18.5335 XZZ -17.3515 YYZ -6.8425 YZZ 72.2079 Hexadecapole Moments (Debye-Ang^3) XXXX -650.4674 XXXY -7.3197 XXYY -211.5361 XYYY 8.3041 YYYY -180.5080 XXXZ 33.2838 XXYZ 5.5084 XYYZ -1.1933 YYYZ -14.4159 XXZZ -219.6976 XYZZ 10.3646 YYZZ -47.7089 XZZZ 19.4755 YZZZ -17.9106 ZZZZ -88.6784 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12156.1771 XXXY -1279.2754 XXXZ 1174.3265 XXYY -5022.0988 XXYZ 966.9898 XXZZ -7134.0784 XYYY 361.2291 XYYZ -898.7856 XYZZ 918.0464 XZZZ -275.5409 YYYY 3726.5839 YYYZ -347.8283 YYZZ 1295.5148 YZZZ -619.1615 ZZZZ 5838.5635 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 07:15:20 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 07:15:20 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 0.0000695 0.0001073 0.0000330 H 2 0.0000472 0.0000132 0.0000121 C 3 0.0001828 -0.0000924 -0.0001263 N 4 0.0000156 0.0000364 0.0000522 C 5 -0.0000580 -0.0000875 -0.0000325 N 6 -0.0002825 0.0000441 0.0001323 C 7 0.0000488 0.0000220 -0.0000249 H 8 -0.0000142 0.0000041 -0.0000161 H 9 0.0000204 0.0000032 0.0000098 C 10 -0.0001268 0.0000942 0.0000394 H 11 0.0000095 -0.0000198 0.0000386 H 12 -0.0000109 -0.0000326 -0.0000636 N 13 0.0000808 -0.0001398 -0.0001389 H 14 -0.0000018 0.0000374 0.0000530 H 15 -0.0000146 0.0000201 0.0000057 H 16 0.0000343 -0.0000099 0.0000263 E(HF) = -356.9477474 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000695 0.0000472 0.0001828 0.0000156 -0.0000580 -0.0002825 2 0.0001073 0.0000132 -0.0000924 0.0000364 -0.0000875 0.0000441 3 0.0000330 0.0000121 -0.0001263 0.0000522 -0.0000325 0.0001323 7 8 9 10 11 12 1 0.0000488 -0.0000142 0.0000204 -0.0001268 0.0000095 -0.0000109 2 0.0000220 0.0000041 0.0000032 0.0000942 -0.0000198 -0.0000326 3 -0.0000249 -0.0000161 0.0000098 0.0000394 0.0000386 -0.0000636 13 14 15 16 1 0.0000808 -0.0000018 -0.0000146 0.0000343 2 -0.0001398 0.0000374 0.0000201 -0.0000099 3 -0.0001389 0.0000530 0.0000057 0.0000263 Max gradient component = 2.825E-004 RMS gradient = 7.690E-005 Gradient time: CPU 10.58 s wall 10585.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 07:15:31 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 07:15:31 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 07:15:33 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 07:15:33 2006 # ##################################################### 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 -356.9492021949 1.26E-004 2 -356.9477447028 2.12E-005 3 -356.9477467512 9.68E-006 4 -356.9477471724 5.32E-006 5 -356.9477473976 2.40E-006 6 -356.9477475087 1.87E-006 7 -356.9477476376 1.14E-006 8 -356.9477476805 5.39E-007 9 -356.9477476970 2.25E-007 10 -356.9477476982 9.73E-008 Convergence criterion met --------------------------------------- SCF time: CPU 33.64 s wall 34880.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 07:16:09 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010648 2 H 0.289495 3 C 0.365933 4 N -0.525320 5 C 0.430488 6 N -0.517447 7 C -0.389477 8 H 0.224300 9 H 0.243138 10 C -0.220282 11 H 0.267793 12 H 0.280280 13 N -0.861745 14 H 0.472131 15 H 0.464778 16 H 0.465287 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4278 Y -0.9599 Z 0.4697 Tot 7.5043 Quadrupole Moments (Debye-Ang) XX 3.7937 XY -5.5858 YY -45.1630 XZ -0.5128 YZ -1.0357 ZZ -44.5923 Traceless Quadrupole Moments (Debye-Ang) QXX 97.3426 QYY -49.5273 QZZ -47.8152 QXY -16.7573 QXZ -1.5385 QYZ -3.1072 Octapole Moments (Debye-Ang^2) XXX -106.7064 XXY -12.0834 XYY -41.7735 YYY 12.4023 XXZ 10.1385 XYZ 1.2292 YYZ 4.1599 XZZ -46.0525 YZZ 6.1175 ZZZ 8.7220 Traceless Octapole Moments (Debye-Ang^2) XXX 150.1956 YYY 128.1072 ZZZ -76.3535 XXY -200.5604 XXZ 83.0165 XYY -43.0057 XYZ 18.4383 XZZ -17.1898 YYZ -6.6630 YZZ 72.4532 Hexadecapole Moments (Debye-Ang^3) XXXX -650.2308 XXXY -7.2781 XXYY -211.4645 XYYY 8.3848 YYYY -180.5454 XXXZ 33.2502 XXYZ 5.5460 XYYZ -1.1956 YYYZ -14.3391 XXZZ -219.7052 XYZZ 10.3078 YYZZ -47.7016 XZZZ 19.4379 YZZZ -17.8153 ZZZZ -88.5731 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12157.9888 XXXY -1277.8546 XXXZ 1174.1046 XXYY -5018.3698 XXYZ 969.2293 XXZZ -7139.6190 XYYY 366.7539 XYYZ -897.9211 XYZZ 911.1007 XZZZ -276.1834 YYYY 3722.9420 YYYZ -344.9199 YYZZ 1295.4278 YZZZ -624.3094 ZZZZ 5844.1912 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 07:16:09 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 07:16:09 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 -0.0002993 -0.0002882 -0.0001754 H 2 0.0000148 0.0000092 0.0000143 C 3 -0.0000917 0.0005656 0.0001294 N 4 0.0003163 -0.0000743 -0.0000485 C 5 0.0000451 -0.0003518 -0.0000333 N 6 -0.0000092 0.0001825 0.0001753 C 7 0.0000325 -0.0000128 -0.0000298 H 8 -0.0000132 0.0000121 -0.0000238 H 9 0.0000265 0.0000078 0.0000239 C 10 -0.0000049 -0.0000221 0.0000146 H 11 -0.0000012 -0.0000016 0.0000195 H 12 -0.0000021 -0.0000326 -0.0000243 N 13 -0.0001376 0.0000574 0.0000924 H 14 0.0001085 0.0000597 -0.0000917 H 15 -0.0000161 0.0000041 0.0000100 H 16 0.0000315 -0.0001152 -0.0000525 E(HF) = -356.9477477 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0002993 0.0000148 -0.0000917 0.0003163 0.0000451 -0.0000092 2 -0.0002882 0.0000092 0.0005656 -0.0000743 -0.0003518 0.0001825 3 -0.0001754 0.0000143 0.0001294 -0.0000485 -0.0000333 0.0001753 7 8 9 10 11 12 1 0.0000325 -0.0000132 0.0000265 -0.0000049 -0.0000012 -0.0000021 2 -0.0000128 0.0000121 0.0000078 -0.0000221 -0.0000016 -0.0000326 3 -0.0000298 -0.0000238 0.0000239 0.0000146 0.0000195 -0.0000243 13 14 15 16 1 -0.0001376 0.0001085 -0.0000161 0.0000315 2 0.0000574 0.0000597 0.0000041 -0.0001152 3 0.0000924 -0.0000917 0.0000100 -0.0000525 Max gradient component = 5.656E-004 RMS gradient = 1.390E-004 Gradient time: CPU 10.55 s wall 10555.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 07:16:20 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 07:16:20 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 07:16:21 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 07:16:22 2006 # ##################################################### 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 -356.9470839071 6.36E-005 2 -356.9477483218 9.19E-006 3 -356.9477486033 4.76E-006 4 -356.9477486520 1.78E-006 5 -356.9477486508 7.85E-007 6 -356.9477486309 4.30E-007 7 -356.9477486326 2.64E-007 8 -356.9477486115 1.51E-007 9 -356.9477486029 9.59E-008 Convergence criterion met --------------------------------------- SCF time: CPU 28.38 s wall 28631.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 07:16:51 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010422 2 H 0.289417 3 C 0.365998 4 N -0.525043 5 C 0.430448 6 N -0.517448 7 C -0.389510 8 H 0.224342 9 H 0.243118 10 C -0.220181 11 H 0.267800 12 H 0.280254 13 N -0.861828 14 H 0.472148 15 H 0.464763 16 H 0.465302 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4274 Y -0.9590 Z 0.4727 Tot 7.5040 Quadrupole Moments (Debye-Ang) XX 3.7917 XY -5.5924 YY -45.1605 XZ -0.5164 YZ -1.0370 ZZ -44.5952 Traceless Quadrupole Moments (Debye-Ang) QXX 97.3392 QYY -49.5176 QZZ -47.8216 QXY -16.7772 QXZ -1.5492 QYZ -3.1109 Octapole Moments (Debye-Ang^2) XXX -106.7379 XXY -12.0788 XYY -41.7674 YYY 12.4112 XXZ 10.1871 XYZ 1.2317 YYZ 4.1693 XZZ -46.0570 YZZ 6.1282 ZZZ 8.7497 Traceless Octapole Moments (Debye-Ang^2) XXX 149.9925 YYY 128.0220 ZZZ -76.7101 XXY -200.5634 XXZ 83.4888 XYY -42.8239 XYZ 18.4757 XZZ -17.1686 YYZ -6.7786 YZZ 72.5414 Hexadecapole Moments (Debye-Ang^3) XXXX -650.4394 XXXY -7.3329 XXYY -211.4118 XYYY 8.4322 YYYY -180.5351 XXXZ 33.2783 XXYZ 5.5609 XYYZ -1.1916 YYYZ -14.3876 XXZZ -219.7029 XYZZ 10.3341 YYZZ -47.7268 XZZZ 19.4624 YZZZ -17.8629 ZZZZ -88.7125 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12147.3978 XXXY -1284.4592 XXXZ 1174.5139 XXYY -5011.9323 XXYZ 971.2986 XXZZ -7135.4654 XYYY 370.8820 XYYZ -898.3519 XYZZ 913.5771 XZZZ -276.1620 YYYY 3718.1215 YYYZ -348.4961 YYZZ 1293.8108 YZZZ -622.8025 ZZZZ 5841.6546 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 07:16:51 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 07:16:52 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 0.0000611 -0.0000162 0.0000460 H 2 -0.0000909 -0.0000230 -0.0000257 C 3 0.0001050 0.0000663 -0.0000531 N 4 -0.0000371 -0.0000076 -0.0001004 C 5 0.0000589 -0.0000201 0.0000577 N 6 -0.0001092 -0.0000098 0.0000831 C 7 -0.0000141 -0.0000313 0.0000203 H 8 0.0000160 0.0000148 0.0000160 H 9 -0.0000126 0.0000047 0.0000105 C 10 0.0000564 -0.0000343 -0.0000082 H 11 -0.0000234 0.0000043 -0.0000551 H 12 0.0000152 0.0000253 0.0000013 N 13 -0.0000503 0.0000355 0.0001066 H 14 0.0000317 0.0000143 -0.0000612 H 15 -0.0000010 0.0000055 -0.0000110 H 16 -0.0000058 -0.0000282 -0.0000267 E(HF) = -356.9477486 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0000611 -0.0000909 0.0001050 -0.0000371 0.0000589 -0.0001092 2 -0.0000162 -0.0000230 0.0000663 -0.0000076 -0.0000201 -0.0000098 3 0.0000460 -0.0000257 -0.0000531 -0.0001004 0.0000577 0.0000831 7 8 9 10 11 12 1 -0.0000141 0.0000160 -0.0000126 0.0000564 -0.0000234 0.0000152 2 -0.0000313 0.0000148 0.0000047 -0.0000343 0.0000043 0.0000253 3 0.0000203 0.0000160 0.0000105 -0.0000082 -0.0000551 0.0000013 13 14 15 16 1 -0.0000503 0.0000317 -0.0000010 -0.0000058 2 0.0000355 0.0000143 0.0000055 -0.0000282 3 0.0001066 -0.0000612 -0.0000110 -0.0000267 Max gradient component = 1.092E-004 RMS gradient = 4.672E-005 Gradient time: CPU 10.57 s wall 10575.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 07:17:02 2006 # ##################################################### ##################################################### # Entering anlman.exe on Wed Dec 20 07:17:03 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010422 2 H 0.289417 3 C 0.365998 4 N -0.525043 5 C 0.430448 6 N -0.517448 7 C -0.389510 8 H 0.224342 9 H 0.243118 10 C -0.220181 11 H 0.267800 12 H 0.280254 13 N -0.861828 14 H 0.472148 15 H 0.464763 16 H 0.465302 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4274 Y -0.9590 Z 0.4727 Tot 7.5040 Quadrupole Moments (Debye-Ang) XX 3.7917 XY -5.5924 YY -45.1605 XZ -0.5164 YZ -1.0370 ZZ -44.5952 Traceless Quadrupole Moments (Debye-Ang) QXX 97.3392 QYY -49.5176 QZZ -47.8216 QXY -16.7772 QXZ -1.5492 QYZ -3.1109 Octapole Moments (Debye-Ang^2) XXX -106.7379 XXY -12.0788 XYY -41.7674 YYY 12.4112 XXZ 10.1871 XYZ 1.2317 YYZ 4.1693 XZZ -46.0570 YZZ 6.1282 ZZZ 8.7497 Traceless Octapole Moments (Debye-Ang^2) XXX 149.9925 YYY 128.0220 ZZZ -76.7101 XXY -200.5634 XXZ 83.4888 XYY -42.8239 XYZ 18.4757 XZZ -17.1686 YYZ -6.7786 YZZ 72.5414 Hexadecapole Moments (Debye-Ang^3) XXXX -650.4394 XXXY -7.3329 XXYY -211.4118 XYYY 8.4322 YYYY -180.5351 XXXZ 33.2783 XXYZ 5.5609 XYYZ -1.1916 YYYZ -14.3876 XXZZ -219.7029 XYZZ 10.3341 YYZZ -47.7268 XZZZ 19.4624 YZZZ -17.8629 ZZZZ -88.7125 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12147.3978 XXXY -1284.4592 XXXZ 1174.5139 XXYY -5011.9323 XXYZ 971.2986 XXZZ -7135.4654 XYYY 370.8820 XYYZ -898.3519 XYZZ 913.5771 XZZZ -276.1620 YYYY 3718.1215 YYYZ -348.4961 YYZZ 1293.8108 YZZZ -622.8025 ZZZZ 5841.6546 ----------------------------------------------------------------- ---F6--- Total job wall time: 1.5e+005 s .4649309 -0.086857843 -0.022053130 0.047782721 0.056936817 0.064707949 0.087948379 0.1014547 0.1334632 0.1366030 0.1649627 0.1798370 0.1867244 0.2318780 0.2441996 0.2812554 0.3380013 0.3955042 0.4333231 0.4972264 0.5397205 0.5505External AB INITIO PROGRAM: converted archive file Jobname.Temp 16 136 48 120 1 1 136 0 RHF 6-31G(d) OPT GEOMETRY 6 6.3553590 0.1526301 0.4568378 1 8.1928001 0.7265673 1.0308778 6 5.2666767 -1.8273458 -0.6422217 7 4.1475290 1.5262215 0.5143050 6 2.3089134 0.0963451 -0.3796525 7 2.9911461 -2.2808670 -1.1412853 6 -0.3469989 1.0223187 -0.6676834 1 -0.8089376 1.2290390 -2.6588824 1 -0.4311891 2.8743401 0.2057752 6 -2.1843282 -0.8082926 0.5834744 1 -1.9227601 -0.9038391 2.6046563 1 -2.0467803 -2.6818468 -0.2099643 7 -4.8850566 0.0592498 0.1559539 1 -6.1438990 -1.1316927 0.9616313 1 -5.3016439 0.1515279 -1.7068590 1 -5.1908306 1.7956444 0.8930370 BASIS 0 6 1 1 0 1 3 7 1 0 1 1 10 1 0 2 1 11 1 0 0 3 12 2 0 0 1 15 2 0 0 6 16 3 0 1 3 22 3 0 1 1 25 3 0 2 1 26 3 0 0 6 27 4 0 1 3 33 4 0 1 1 36 4 0 2 1 37 4 0 0 6 38 5 0 1 3 44 5 0 1 1 47 5 0 2 1 48 5 0 0 6 49 6 0 1 3 55 6 0 1 1 58 6 0 2 1 59 6 0 0 6 60 7 0 1 3 66 7 0 1 1 69 7 0 2 1 70 7 0 0 3 71 8 0 0 1 74 8 0 0 3 75 9 0 0 1 78 9 0 0 6 79 10 0 1 3 85 10 0 1 1 88 10 0 2 1 89 10 0 0 3 90 11 0 0 1 93 11 0 0 3 94 12 0 0 1 97 12 0 0 6 98 13 0 1 3 104 13 0 1 1 107 13 0 2 1 108 13 0 0 3 109 14 0 0 1 112 14 0 0 3 113 15 0 0 1 116 15 0 0 3 117 16 0 0 1 120 16 0 3.0475249000D+003 5.3633438234D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.5736951000D+002 9.8945060758D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.0394869000D+002 1.5972822308D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.9210155000D+001 2.0791870615D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.2866630000D+000 1.7741742532D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.1639270000D+000 6.1257982601D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.8682724000D+000 -3.9955635160D-001 1.2960827175D+000 0.0000000000D+000 0.0000000000D+000 1.8812885000D+000 -1.8415523929D-001 9.9375362822D-001 0.0000000000D+000 0.0000000000D+000 5.4424930000D-001 5.1639037938D-001 4.9595271376D-001 0.0000000000D+000 0.0000000000D+000 1.6871440000D-001 1.8761787212D-001 1.5412755095D-001 0.0000000000D+000 0.0000000000D+000 8.0000000000D-001 0.0000000000D+000 0.0000000000D+000 1.1138249281D+000 0.0000000000D+000 1.8731137000D+001 2.1493541833D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.8253937000D+000 3.6457112721D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.4012170000D-001 4.1505142766D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.6127780000D-001 1.8138068393D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.0475249000D+003 5.3633438234D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.5736951000D+002 9.8945060758D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.0394869000D+002 1.5972822308D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.9210155000D+001 2.0791870615D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.2866630000D+000 1.7741742532D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.1639270000D+000 6.1257982601D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.8682724000D+000 -3.9955635160D-001 1.2960827175D+000 0.0000000000D+000 0.0000000000D+000 1.8812885000D+000 -1.8415523929D-001 9.9375362822D-001 0.0000000000D+000 0.0000000000D+000 5.4424930000D-001 5.1639037938D-001 4.9595271376D-001 0.0000000000D+000 0.0000000000D+000 1.6871440000D-001 1.8761787212D-001 1.5412755095D-001 0.0000000000D+000 0.0000000000D+000 8.0000000000D-001 0.0000000000D+000 0.0000000000D+000 1.1138249281D+000 0.0000000000D+000 4.1735110000D+003 6.7900795717D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.2745790000D+002 1.2504643275D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.4290210000D+002 2.0203691378D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.0234330000D+001 2.6442129843D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.2820210000D+001 2.2650039968D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.3904370000D+000 7.7918723086D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.1626358000D+001 -5.1587381029D-001 2.0680595460D+000 0.0000000000D+000 0.0000000000D+000 2.7162800000D+000 -2.5502391857D-001 1.6100106206D+000 0.0000000000D+000 0.0000000000D+000 7.7221800000D-001 6.7273441626D-001 7.6448998766D-001 0.0000000000D+000 0.0000000000D+000 2.1203130000D-001 2.2269479901D-001 2.0508790938D-001 0.0000000000D+000 0.0000000000D+000 8.0000000000D-001 0.0000000000D+000 0.0000000000D+000 1.1138249281D+000 0.0000000000D+000 3.0475249000D+003 5.3633438234D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.5736951000D+002 9.8945060758D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.0394869000D+002 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-6.8854670225D-003 3.8425866122D-003 -2.2611610695D-003 9.0368375156D-004 -3.2942450946D-003 6.1963976473D-004 1.2749504172D-003 4.8534994826D-005 1.3040318799D-003 -1.4911704087D-004 5.8059215150D-004 7.9487322431D-004 -2.8284166003D-003 7.0527817763D-003 4.9629334016D-003 -1.2207917146D-003 6.8153362741D-004 -3.3777281723D-003 -4.5538305374D-004 1.0665368172D-003 -9.9598941233D-004 2.1378856244D-002 -1.2933831431D-001 -1.0580478677D-001 -2.1670131328D-003 1.8628252642D-002 5.4216102845D-003 7.1521668334D-003 -3.0845843716D-002 -8.0765390329D-003 -2.3907434812D-002 1.3274422600D-001 1.0640685746D-001 GEOMETRY2 6 6.35535904197000 0.15263006880000 0.45683779105200 1 8.19280007233000 0.72656725495000 1.03087775701000 6 5.26667669801000 -1.82734576081000 -0.64222169265100 7 4.14752897686000 1.52622151497000 0.51430500955300 6 2.30891342634000 0.09634506038080 -0.37965247840200 7 2.99114612805000 -2.28086696985000 -1.14128531374000 6 -0.34699889307800 1.02231866729000 -0.66768337472700 1 -0.80893762130300 1.22903901810000 -2.65888242596000 1 -0.43118910317000 2.87434013452000 0.20577524464700 6 -2.18432817147000 -0.80829260902400 0.58347435793900 1 -1.92276009575000 -0.90383905517500 2.60465629613000 1 -2.04678027897000 -2.68184675431000 -0.20996433290200 7 -4.88505662283000 0.05924975425330 0.15595391319100 1 -6.14389903218000 -1.13169265070000 0.96163131304200 1 -5.30164393476000 0.15152789897100 -1.70685904468000 1 -5.19083059005000 1.79564442765000 0.89303698049500 -3.0292563123D-001 4.8843211453D-001 1.9850401525D-001 -3.2164133553D-001 -3.0895574043D-001 -2.5971256977D-001 -1.4223460526D-001 -8.4521196046D-002 -6.6576109476D-002 -9.8651677738D-002 -6.2921821986D-002 -1.4560740256D-001 -3.9573983540D-002 -3.1762456181D-002 2.2241597666D+000 -2.7542218549D-001 -5.4226481619D-001 -3.1712701629D-001 -1.4877162991D-001 -2.0495557814D-001 -2.9516217439D-001 1.5367333950D-001 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 3 BEGIN "OPT" "HF" "6-31G*" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE SCF_ITERS = 9.000000000 PROP VALUE SCF_CTIME = 28.38000000 PROP VALUE CORR_ENERGIES 1 BEGIN -356.9477486 END PROP VALUE QM_DIPOLE 3 BEGIN -7.4274413 -0.9589947 0.4727023 END PROP VALUE QM_QUADPOLE 6 BEGIN 97.3391549 -49.5175634 -47.8215915 -16.7771877 -1.5491699 -3.1108700 END PROP VALUE QM_OCTPOLE 10 BEGIN 149.9924757 128.0219720 -76.7101118 -200.5633959 83.4887577 -42.8239204 18.4757004 -107.1685552 -6.7786459 72.5414239 END PROP VALUE BE_TIME_MIN = 0.1700000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1700000000 PROP VALUE SOLV_SM54_A = -81.59892610 PROP VALUE BE_TIME_MIN = 0.003000000000 PROP STRING PROP_KEYWORDS 2 BEGIN "POP" "MULPOP" END PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -223988.1247 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 18.7259788 1.3950650 17.1194398 4.7541779 14.0504250 5.1816881 15.5982021 1.5274340 1.5126293 18.5745169 1.4862479 1.4833722 6.3556087 3.6634174 3.6549293 3.6576180 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 19.7337361 5.0882703 19.3050185 8.0426008 9.2398511 8.9726282 11.1095575 5.3569241 5.3272763 13.0426013 5.2742047 5.2684006 3.3919607 8.7476809 8.6390686 8.6543537 END PROP VALUE CPKVOLUME = 118.7407505 PROP VALUE CPKAREA = 145.1941334 PROP VALUE OVALITY = 1.242791918 PROP VALUE WEIGHT = 110.1400000 PROP VALUE HOMO_N = 29.00000000 PROP VALUE E_HOMO = -0.4649650211 PROP VALUE E_LUMO = -0.08676802446 PROP VALUE TOT_ELECTRONEG = 0.2758665228 PROP VALUE TOT_HARDNESS = 0.1890984983 PROP STRING LogP_GC = "FAILED" PROP VALUE MO_ENERGY 136 BEGIN -15.8984136 -15.7257599 -15.7071437 -11.4979573 -11.4781446 -11.4460613 -11.4141903 -11.4101032 -1.5231386 -1.5184897 -1.3209406 -1.2473874 -1.1407022 -1.0581515 -0.9807811 -0.9738178 -0.9194086 -0.8916502 -0.8518479 -0.8228193 -0.7979082 -0.7641904 -0.7243994 -0.7163818 -0.6937055 -0.6650998 -0.5563649 -0.5332486 -0.4649650 -0.086768024 -0.022056682 0.047672178 0.056808793 0.064940975 0.087998497 0.1015962 0.1333823 0.1367019 0.1649963 0.1798980 0.1866160 0.2319837 0.2440995 0.2811703 0.3380063 0.3955597 0.4333479 0.4972324 0.5396631 0.5505861 0.5713416 0.5800137 0.5960636 0.6086192 0.6313331 0.6763626 0.7114379 0.7165107 0.7437042 0.7473400 0.7648571 0.7780268 0.8346472 0.8607142 0.8746569 0.8951774 0.9077339 0.9108956 0.9233667 0.9341190 0.9505067 0.9673589 0.9723806 0.9948693 1.0245530 1.0303082 1.0308637 1.0499360 1.0786334 1.1459778 1.2096262 1.2393482 1.3019214 1.3658044 1.4023392 1.4700730 1.4879990 1.5292209 1.5579599 1.6002404 1.6110196 1.6792566 1.6943297 1.7611386 1.8345172 1.9039309 1.9195798 1.9777332 2.0053321 2.0115465 2.0646095 2.0820931 2.0967450 2.1482304 2.2540776 2.2922664 2.3538835 2.3628816 2.4323925 2.4387266 2.4576757 2.4956380 2.5294056 2.5802541 2.5993975 2.6114972 2.6871017 2.6998619 2.7186998 2.8051414 2.8202567 2.8731231 2.8771348 2.9500138 3.0293100 3.2352751 3.2695348 3.4407884 3.9587433 4.3102366 4.3418677 4.4167090 4.4535305 4.5446525 4.6612071 4.7839063 END DIPOLE -7.4188733 -0.96111576 0.46821759 PROP VALUE DIPOLE_VEC 3 BEGIN -7.4188733 -0.9611158 0.4682176 END PROP VALUE DIPOLE_MAG = 7.495508810 PROP STRING PRINT_MUL = "PRINTED" PROP VALUE Q_MINUS_MUL = -0.8618281682 PROP VALUE Q_PLUS_MUL = 0.4721477662 MULLIKEN 0.010421742 0.28941692 0.36599799 -0.52504350 0.43044775 -0.51744755 -0.38951010 0.22434158 0.24311814 -0.22018074 0.26779988 0.28025362 -0.86182817 0.47214777 0.46476253 0.46530213 PROP VALUE MULCHARGES BYATOM BEGIN 0.010421742 0.2894169 0.3659980 -0.5250435 0.4304477 -0.5174475 -0.3895101 0.2243416 0.2431181 -0.2201807 0.2677999 0.2802536 -0.8618282 0.4721478 0.4647625 0.4653021 END PROP VALUE Q_MINUS_NAO = -0.7920402139 PROP VALUE Q_PLUS_NAO = 0.4754582161 NPA -0.18427330 0.28132635 0.66632083 -0.48895312 0.36932468 -0.61647775 -0.48869292 0.24789938 0.26525024 -0.20115338 0.25787885 0.26590176 -0.79204021 0.47545822 0.47116569 0.47106469 PROP VALUE NATCHARGES BYATOM BEGIN -0.1842733 0.2813263 0.6663208 -0.4889531 0.3693247 -0.6164778 -0.4886929 0.2478994 0.2652502 -0.2011534 0.2578789 0.2659018 -0.7920402 0.4754582 0.4711657 0.4710647 END PROP STRING PRINT_NAT = "PRINTED" PROP VALUE CHELP_INFO = 1025.501100 PROP VALUE Q1_POINTS = 88.00000000 PROP VALUE Q1_COORDS 88 3 BEGIN 6.4553590 0.1526301 0.4568378 6.2553590 0.1526301 0.4568378 6.3553590 0.2526301 0.4568378 6.3553590 0.052630100 0.4568378 6.3553590 0.1526301 0.5568378 6.3553590 0.1526301 0.3568378 6.2976240 0.0948951 0.3991028 6.4130940 0.2103651 0.3991028 6.4130940 0.0948951 0.5145728 6.2976240 0.2103651 0.5145728 8.1928001 0.7265673 1.0308778 5.3666767 -1.8273458 -0.6422217 5.1666767 -1.8273458 -0.6422217 5.2666767 -1.7273458 -0.6422217 5.2666767 -1.9273458 -0.6422217 5.2666767 -1.8273458 -0.5422217 5.2666767 -1.8273458 -0.7422217 5.2089417 -1.8850808 -0.6999567 5.3244117 -1.7696108 -0.6999567 5.3244117 -1.8850808 -0.5844867 5.2089417 -1.7696108 -0.5844867 4.2475290 1.5262215 0.5143050 4.0475290 1.5262215 0.5143050 4.1475290 1.6262215 0.5143050 4.1475290 1.4262215 0.5143050 4.1475290 1.5262215 0.6143050 4.1475290 1.5262215 0.4143050 4.0897940 1.4684865 0.4565700 4.2052640 1.5839565 0.4565700 4.2052640 1.4684865 0.5720400 4.0897940 1.5839565 0.5720400 2.4089134 0.0963451 -0.3796525 2.2089134 0.0963451 -0.3796525 2.3089134 0.1963451 -0.3796525 2.3089134 -0.0036549000 -0.3796525 2.3089134 0.0963451 -0.2796525 2.3089134 0.0963451 -0.4796525 2.2511784 0.038610074 -0.4373875 2.3666484 0.1540801 -0.4373875 2.3666484 0.038610074 -0.3219175 2.2511784 0.1540801 -0.3219175 3.0911461 -2.2808670 -1.1412853 2.8911461 -2.2808670 -1.1412853 2.9911461 -2.1808670 -1.1412853 2.9911461 -2.3808670 -1.1412853 2.9911461 -2.2808670 -1.0412853 2.9911461 -2.2808670 -1.2412853 2.9334111 -2.3386020 -1.1990203 3.0488811 -2.2231320 -1.1990203 3.0488811 -2.3386020 -1.0835503 2.9334111 -2.2231320 -1.0835503 -0.2469989 1.0223187 -0.6676834 -0.4469989 1.0223187 -0.6676834 -0.3469989 1.1223187 -0.6676834 -0.3469989 0.9223187 -0.6676834 -0.3469989 1.0223187 -0.5676834 -0.3469989 1.0223187 -0.7676834 -0.4047339 0.9645837 -0.7254184 -0.2892639 1.0800537 -0.7254184 -0.2892639 0.9645837 -0.6099484 -0.4047339 1.0800537 -0.6099484 -0.8089376 1.2290390 -2.6588824 -0.4311891 2.8743401 0.2057752 -2.0843282 -0.8082926 0.5834744 -2.2843282 -0.8082926 0.5834744 -2.1843282 -0.7082926 0.5834744 -2.1843282 -0.9082926 0.5834744 -2.1843282 -0.8082926 0.6834744 -2.1843282 -0.8082926 0.4834744 -2.2420632 -0.8660276 0.5257394 -2.1265932 -0.7505576 0.5257394 -2.1265932 -0.8660276 0.6412094 -2.2420632 -0.7505576 0.6412094 -1.9227601 -0.9038391 2.6046563 -2.0467803 -2.6818468 -0.2099643 -4.7850566 0.059249800 0.1559539 -4.9850566 0.059249800 0.1559539 -4.8850566 0.1592498 0.1559539 -4.8850566 -0.040750200 0.1559539 -4.8850566 0.059249800 0.2559539 -4.8850566 0.059249800 0.055953900 -4.9427916 0.0015147741 0.0982189 -4.8273216 0.1169848 0.0982189 -4.8273216 0.0015147741 0.2136889 -4.9427916 0.1169848 0.2136889 -6.1438990 -1.1316927 0.9616313 -5.3016439 0.1515279 -1.7068590 -5.1908306 1.7956444 0.8930370 END PROP VALUE Q1_CHARGES 88 BEGIN 9.3744249 -1.4302696 10.1185672 5.4173672 -17.1113127 -5.6656947 5.3742022 -14.6534225 -0.9589684 9.3767524 0.3721792 12.4331366 3.7582697 9.0243986 8.3639029 -16.5811904 -17.5307563 4.4371402 -2.9027628 1.7271579 -3.0808985 23.7282871 8.7709581 -2.4495044 -12.0301661 -13.9381101 -3.2348202 8.3059396 -16.5137974 4.1071243 3.1078094 5.2456772 0.6967641 11.9721707 12.5835576 -14.7402868 -16.2217216 1.9991951 -0.2308065 0.4766121 -1.7357958 28.1547065 10.3975924 0.7351070 -4.3544227 -24.0423489 -10.4597386 -1.5394542 -11.8603976 1.1465969 11.9366684 10.3524844 3.7883161 8.2914465 2.4260221 -8.1566299 -16.1142627 6.0612033 -2.3484011 1.1397437 -5.6966417 0.2610525 0.1986203 -1.1461462 1.6434093 1.8141918 5.4359260 -6.2710885 -1.3940847 -6.1121929 2.4043393 0.6833542 2.4278509 0.2535878 0.2444468 14.8166396 9.2356621 -9.1272084 6.3899244 -10.8150069 -11.8839256 -6.1031830 6.9240551 -5.6813686 5.9539084 0.4067246 0.4278648 0.3937473 END PROP VALUE Q1_RMS = 1.565492487 PROP VALUE Q1_PRMS = 0.02382595811 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN -0.1583541 -1.7091980 -0.2273029 -0.3121389 0.3110478 0.6173343 -0.9283821 -0.2379922 0.1303383 0.4083313 0.3721792 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.3516021 1.8330916 -1.6145436 -0.1824398 0.6603918 0.7086799 -1.3690718 0.038839890 0.1633678 0.034048692 -0.1462796 0.3061297 -1.3535086 -0.4571702 1.2997800 -0.5955609 -0.7042191 -0.2074083 0.3472189 0.3203410 0.045366155 1.1534498 -0.8071822 -0.067735432 0.2459826 0.9969263 -1.2429089 0.040715295 0.059742262 0.00023660310 0.1143092 1.4151841 1.3622524 0.4339137 1.5495784 -0.1518142 -1.3977642 -0.3561494 -0.0063089126 0.2839044 -0.2567191 1.4373460 -0.7463524 0.8089373 0.5626044 0.4244918 -0.9870961 0.1112123 0.2050306 0.021156910 0.2610525 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1986203 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.5144408 0.2847009 0.5851357 -0.2388902 0.018956286 0.2913968 -0.3103531 -0.0917038 -0.1379920 -0.0910715 0.2535878 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2444468 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.2905031 1.6225475 -0.3248394 0.1911945 0.9889892 -0.0918232 -0.8971659 0.0073740643 -0.3316656 -0.018719324 0.4067246 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.4278648 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.3937473 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP -0.36473947 0.31102763 0.70385083 -0.38983054 0.32950115 -0.56112632 -0.25203821 0.13270120 0.12923228 0.25945058 0.078765723 0.089088136 -0.64190908 0.39067391 0.39132743 0.39402474 PROP VALUE ESPCHARGES BYATOM BEGIN -0.3647395 0.3110276 0.7038508 -0.3898305 0.3295011 -0.5611263 -0.2520382 0.1327012 0.1292323 0.2594506 0.078765723 0.089088136 -0.6419091 0.3906739 0.3913274 0.3940247 END PROP VALUE CHELP_RMS = 3.007078326 PROP VALUE CHELP_PRMS = 3.007078326 PROP VALUE MOMENT_I_cm 3 BEGIN 0.2504647 0.036651947 0.033623380 END PROP VALUE MOMENT_I 3 BEGIN 67.3055130 459.9387891 501.3669702 END PROP VALUE TOTAL_MASS = 110.0718220 PROP VALUE PROP_TIME_MIN = 0.029 002 1.9168086092D-002 1.8551191010D-002 -5.8867651447D-003 -7.0498849505D-003 -6.3630263268D-003 5.4551039738D-003 -2.7350754896D-002 5.2972745666D-002 5.6443654065D-001 5.8122694775D-004 1.8422647744D-003 8.2049103421D-004 -1.2494004818D-003 -4.8335655927D-004 -8.6142544257D-004 2.8315919627D-003 -6.3378187951D-004 2.6987146025D-004 -2.7865713262D-НUЎNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFStrt.exeНSЌNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFQM.exeНUЂNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFSemi.exeНUЄNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFProp.exe1739206190D-002 5.1276870883D-004 -1.467413НUЎNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFStrt.exeНSЌNormal exit from: C:\PROGRAM FISpartan '04 Quantum Mechanics Program: (PC/x86) Release 121 Job type: Geometry optimization. Method: RHF Basis set: 6-31G(D) Number of shells: 48 Number of basis functions: 136 SCF model: A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation Optimization: Step Energy Max Grad. Max Dist. 1 -356.9477474 0.000148 0.016291 2 -356.9477487 0.000155 0.010852 3 -356.9477489 0.000311 0.004020 4 -356.9477499 0.000093 0.014770 Reason for exit: Sucessful completion Quantum Mechanics Program CPU Time : 000:06:13.9 Quantum Mechanics Program Wall Time: 000:03:24.7 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 -81.593 Memory Used: 665.23 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.2 Semi-Empirical Program Wall Time: 000:00:00.2 Spartan '04 Properties Program: (PC/x86) Release 121 Dipole moment: X = -7.417478 Y = -0.961635 Z = 0.473352 Total Dipole: 7.494517 Debye Mulliken Population Analysis AO atom type Occupancy -- ---- ---- --------- 1 C1 S 1.996405 2 C1 S 0.668838 3 C1 PX 0.756307 4 C1 PY 0.634524 5 C1 PZ 0.621743 6 C1 S 0.438309 7 C1 PX 0.216625 8 C1 PY 0.170547 9 C1 PZ 0.402175 10 C1 DXX 0.049440 11 C1 DYY 0.009960 12 C1 DZZ -0.011213 13 C1 DXY 0.016586 14 C1 DXZ 0.009738 15 C1 DYZ 0.009806 16 H2 S 0.510680 17 H2 S 0.199879 18 C2 S 1.997206 19 C2 S 0.758710 20 C2 PX 0.673034 21 C2 PY 0.377531 22 C2 PZ 0.736893 23 C2 S 0.443964 24 C2 PX 0.073161 25 C2 PY 0.126032 26 C2 PZ 0.378550 27 C2 DXX 0.027277 28 C2 DYY 0.002731 29 C2 DZZ -0.009459 30 C2 DXY 0.021182 31 C2 DXZ 0.018694 32 C2 DYZ 0.008301 33 N1 S 1.996240 34 N1 S 0.798603 35 N1 PX 0.715371 36 N1 PY 0.895530 37 N1 PZ 0.722649 38 N1 S 0.960373 39 N1 PX 0.275795 40 N1 PY 0.562923 41 N1 PZ 0.556395 42 N1 DXX 0.012725 43 N1 DYY -0.003039 44 N1 DZZ -0.007995 45 N1 DXY 0.020238 46 N1 DXZ 0.010104 47 N1 DYZ 0.009061 48 C3 S 1.996391 49 C3 S 0.664619 50 C3 PX 0.708524 51 C3 PY 0.643682 52 C3 PZ 0.617934 53 C3 S 0.311613 54 C3 PX 0.100973 55 C3 PY 0.070049 56 C3 PZ 0.347625 57 C3 DXX 0.037163 58 C3 DYY 0.024905 59 C3 DZZ -0.011041 60 C3 DXY 0.028875 61 C3 DXZ 0.012272 62 C3 DYZ 0.016107 63 N2 S 1.996108 64 N2 S 0.780804 65 N2 PX 0.793499 66 N2 PY 0.827762 67 N2 PZ 0.770199 68 N2 S 0.943539 69 N2 PX 0.348700 70 N2 PY 0.451171 71 N2 PZ 0.560685 72 N2 DXX 0.013745 73 N2 DYY 0.010178 74 N2 DZZ -0.008973 75 N2 DXY 0.008220 76 N2 DXZ 0.012208 77 N2 DYZ 0.009532 78 C4 S 1.996880 79 C4 S 0.633165 80 C4 PX 0.672452 81 C4 PY 0.694043 82 C4 PZ 0.706470 83 C4 S 0.611661 84 C4 PX 0.260691 85 C4 PY 0.337952 86 C4 PZ 0.395302 87 C4 DXX 0.013480 88 C4 DYY 0.017717 89 C4 DZZ 0.022485 90 C4 DXY 0.009968 91 C4 DXZ 0.008451 92 C4 DYZ 0.008773 93 H3 S 0.521087 94 H3 S 0.254531 95 H4 S 0.517429 96 H4 S 0.239461 97 C5 S 1.996822 98 C5 S 0.644889 99 C5 PX 0.511878 100 C5 PY 0.734103 101 C5 PZ 0.754380 102 C5 S 0.621727 103 C5 PX 0.111415 104 C5 PY 0.347547 105 C5 PZ 0.407747 106 C5 DXX 0.013975 107 C5 DYY 0.023186 108 C5 DZZ 0.028642 109 C5 DXY 0.010336 110 C5 DXZ 0.005613 111 C5 DYZ 0.007981 112 H1 S 0.521335 113 H1 S 0.210856 114 H5 S 0.518937 115 H5 S 0.200867 116 N4 S 1.995379 117 N4 S 0.768043 118 N4 PX 0.849678 119 N4 PY 0.845405 120 N4 PZ 0.845705 121 N4 S 0.808232 122 N4 PX 0.531967 123 N4 PY 0.559641 124 N4 PZ 0.558603 125 N4 DXX 0.018339 126 N4 DYY 0.027212 127 N4 DZZ 0.029091 128 N4 DXY 0.010441 129 N4 DXZ 0.007977 130 N4 DYZ 0.006102 131 H6 S 0.473770 132 H6 S 0.054070 133 H7 S 0.475333 134 H7 S 0.059882 135 H8 S 0.475465 136 H8 S 0.059236 Atom Occupancy Charge ------ ----------- ----------- C1 5.989791 0.010209 H2 0.710559 0.289441 C2 5.633806 0.366194 N1 7.524973 -0.524973 C3 5.569692 0.430308 N2 7.517376 -0.517376 C4 6.389490 -0.389490 H3 0.775618 0.224382 H4 0.756890 0.243110 C5 6.220240 -0.220240 H1 0.732191 0.267809 H5 0.719804 0.280196 N4 7.861814 -0.861814 H6 0.527840 0.472160 H7 0.535215 0.464785 H8 0.534701 0.465299 Total Charge = 1.00 Dipole : x = -6.8495, y = 0.1134, z = 1.0026 = 6.9234 debye Natural Atomic Orbital Populations Nao Atom Type Basis Occupancy --- ------ ------- ----- --------- 1 C1 S MIN 1.998792 2 C1 S MIN 0.976443 3 C1 S RYD 0.002798 4 C1 S RYD 0.000064 5 C1 PX MIN 1.126969 6 C1 PX RYD 0.004984 7 C1 PY MIN 0.957486 8 C1 PY RYD 0.008438 9 C1 PZ MIN 1.094229 10 C1 PZ RYD 0.004001 11 C1 DXY RYD 0.001937 12 C1 DXZ RYD 0.001954 13 C1 DYZ RYD 0.001389 14 C1 DXX-YY RYD 0.003185 15 C1 D3ZZ-RR RYD 0.002018 16 H2 S MIN 0.718161 17 H2 S RYD 0.000446 18 C2 S MIN 1.998625 19 C2 S MIN 0.941711 20 C2 S RYD 0.001739 21 C2 S RYD 0.000112 22 C2 PX MIN 0.762279 23 C2 PX RYD 0.007802 24 C2 PY MIN 0.498679 25 C2 PY RYD 0.004545 26 C2 PZ MIN 1.102149 27 C2 PZ RYD 0.004475 28 C2 DXY RYD 0.003101 29 C2 DXZ RYD 0.002695 30 C2 DYZ RYD 0.001339 31 C2 DXX-YY RYD 0.001992 32 C2 D3ZZ-RR RYD 0.002094 33 N1 S MIN 1.999427 34 N1 S MIN 1.404128 35 N1 S RYD 0.000113 36 N1 S RYD 0.000021 37 N1 PX MIN 1.165031 38 N1 PX RYD 0.002370 39 N1 PY MIN 1.578652 40 N1 PY RYD 0.003500 41 N1 PZ MIN 1.317907 42 N1 PZ RYD 0.001258 43 N1 DXY RYD 0.004725 ‚ƒ„ўџџџ†‡ˆ‰Š‹ŒŽ‘’“”•–—˜™š›œžŸ ЁЂЃЄЅІЇЈЉЊЋЌ­ЎЏАБВГДЕЖЗИЙКЛМНОПРСТ^ФХЦЧШЩЪЫЬЭЮЯабвгдежзийклмнопрстуфхцчшщъыьэюя№ёђѓєѕіїјљњћќў§џџџџ 44 N1 DXZ RYD 0.001434 45 N1 DYZ RYD 0.004588 46 N1 DXX-YY RYD 0.002431 47 N1 D3ZZ-RR RYD 0.003315 48 C3 S MIN 1.999251 49 C3 S MIN 0.787764 50 C3 S RYD 0.005047 51 C3 S RYD 0.000167 52 C3 PX MIN 0.955124 53 C3 PX RYD 0.005760 54 C3 PY MIN 0.838253 55 C3 PY RYD 0.015065 56 C3 PZ MIN 1.005210 57 C3 PZ RYD 0.007702 58 C3 DXY RYD 0.002876 59 C3 DXZ RYD 0.001553 60 C3 DYZ RYD 0.002019 61 C3 DXX-YY RYD 0.003094 62 C3 D3ZZ-RR RYD 0.001920 63 N2 S MIN 1.999204 64 N2 S MIN 1.418756 65 N2 S RYD 0.001056 66 N2 S RYD 0.000025 67 N2 PX MIN 1.335972 68 N2 PX RYD 0.004230 69 N2 PY MIN 1.443100 70 N2 PY RYD 0.002738 71 N2 PZ MIN 1.387709 72 N2 PZ RYD 0.002620 73 N2 DXY RYD 0.003760 74 N2 DXZ RYD 0.003244 75 N2 DYZ RYD 0.004471 76 N2 DXX-YY RYD 0.005401 77 N2 D3ZZ-RR RYD 0.004117 78 C4 S MIN 1.999224 79 C4 S MIN 1.038852 80 C4 S RYD 0.001221 81 C4 S RYD 0.000032 82 C4 PX MIN 1.052164 83 C4 PX RYD 0.003651 84 C4 PY MIN 1.163164 85 C4 PY RYD 0.003986 86 C4 PZ MIN 1.214586 87 C4 PZ RYD 0.004309 88 C4 DXY RYD 0.001342 89 C4 DXZ RYD 0.001029 90 C4 DYZ RYD 0.001548 91 C4 DXX-YY RYD 0.001388 92 C4 D3ZZ-RR RYD 0.002159 93 H3 S MIN 0.750706 94 H3 S RYD 0.001367 95 H4 S MIN 0.733582 96 H4 S RYD 0.001185 97 C5 S MIN 1.999324 98 C5 S MIN 1.054654 99 C5 S RYD 0.001448 100 C5 S RYD 0.000038 101 C5 PX MIN 0.732713 102 C5 PX RYD 0.003501 103 C5 PY MIN 1.164339 104 C5 PY RYD 0.002165 105 C5 PZ MIN 1.230658 106 C5 PZ RYD 0.003713 107 C5 DXY RYD 0.001245 108 C5 DXZ RYD 0.000529 109 C5 DYZ RYD 0.001532 110 C5 DXX-YY RYD 0.002344 111 C5 D3ZZ-RR RYD 0.003012 112 H1 S MIN 0.740991 113 H1 S RYD 0.001108 114 H5 S MIN 0.732901 115 H5 S RYD 0.001224 116 N4 S MIN 1.999680 117 N4 S MIN 1.391245 118 N4 S RYD 0.000572 119 N4 S RYD 0.000011 120 N4 PX MIN 1.430844 121 N4 PX RYD 0.001528 122 N4 PY MIN 1.476689 123 N4 PY RYD 0.000897 124 N4 PZ MIN 1.481268 125 N4 PZ RYD 0.000891 126 N4 DXY RYD 0.001747 127 N4 DXZ RYD 0.001137 128 N4 DYZ RYD 0.001293 129 N4 DXX-YY RYD 0.001785 130 N4 D3ZZ-RR RYD 0.002523 131 H6 S MIN 0.523615 132 H6 S RYD 0.000882 133 H7 S MIN 0.527648 134 H7 S RYD 0.001165 135 H8 S MIN 0.527806 136 H8 S RYD 0.001100 Total MIN occupancy: 57.777661 Total RYD occupancy: 0.222339 Total occupancy: 58.000000 Natural Atomic Populations and Charges Atom Occupancy Charge ------ ----------- ----------- C1 6.184687 -0.184687 H2 0.718607 0.281393 C2 5.333337 0.666663 N1 7.488900 -0.488900 C3 5.630805 0.369195 N2 7.616405 -0.616405 C4 6.488653 -0.488653 H3 0.752073 0.247927 H4 0.734768 0.265232 C5 6.201214 -0.201214 H1 0.742099 0.257901 H5 0.734126 0.265874 N4 7.792110 -0.792110 H6 0.524497 0.475503 H7 0.528813 0.471187 H8 0.528906 0.471094 Total Charge = 1.00 Dipole : x = -7.9224, y = -0.5851, z = 0.6727 = 7.9724 debye Q-minus(NAO) = -0.7921 Q-plus(NAO) = 0.4755 Electrostatic Charges and Quadrapoles Atom Charge ------ ------------- 1 C1 ... Q0 : -0.158769 ... Qx : -1.716168 ... Qy : -0.240732 ... Qz : -0.312671 ... Qxx: 0.335216 ... Qyy: 0.642014 ... Qzz: -0.977230 ... Qxy: -0.250651 ... Qxz: 0.126054 ... Qyz: 0.429575 11 H2 0.371479 12 C2 ... Q0 : -0.345292 ... Qx : 1.809245 ... Qy : -1.610368 ... Qz : -0.196228 ... Qxx: 0.658038 ... Qyy: 0.718236 ... Qzz: -1.376275 ... Qxy: 0.040773 ... Qxz: 0.162023 ... Qyz: 0.037587 22 N1 ... Q0 : -0.138056 ... Qx : 0.315533 ... Qy : -1.369347 ... Qz : -0.466230 ... Qxx: 1.366907 ... Qyy: -0.628048 ... Qzz: -0.738860 ... Qxy: -0.219378 ... Qxz: 0.370809 ... Qyz: 0.326905 32 C3 ... Q0 : 0.047336 ... Qx : 1.124894 ... Qy : -0.822878 ... Qz : -0.072630 ... Qxx: 0.245571 ... Qyy: 1.010418 ... Qzz: -1.255989 ... Qxy: 0.041163 ... Qxz: 0.062518 ... Qyz: 0.003081 42 N2 ... Q0 : 0.103900 ... Qx : 1.395712 ... Qy : 1.348198 ... Qz : 0.434041 ... Qxx: 1.529288 ... Qyy: -0.147851 ... Qzz: -1.381436 ... Qxy: -0.359127 ... Qxz: -0.001362 ... Qyz: 0.284856 52 C4 ... Q0 : -0.260683 ... Qx : 1.422593 ... Qy : -0.740858 ... Qz : 0.801896 ... Qxx: 0.557158 ... Qyy: 0.427511 ... Qzz: -0.984669 ... Qxy: 0.109397 ... Qxz: 0.203210 ... Qyz: 0.024470 62 H3 0.260878 63 H4 0.198450 64 C5 ... Q0 : -0.512898 ... Qx : 0.275090 ... Qy : 0.588109 ... Qz : -0.236381 ... Qxx: 0.012738 ... Qyy: 0.300434 ... Qzz: -0.313172 ... Qxy: -0.090595 ... Qxz: -0.132613 ... Qyz: -0.088389 74 H1 0.253598 75 H5 0.244439 76 N4 ... Q0 : -0.292747 ... Qx : 1.615341 ... Qy : -0.319044 ... Qz : 0.184297 ... Qxx: 0.973382 ... Qyy: -0.088933 ... Qzz: -0.884449 ... Qxy: 0.004592 ... Qxz: -0.334410 ... Qyz: -0.009728 86 H6 0.407592 87 H7 0.427492 88 H8 0.393281 RMS fit: 1.569136 %RMS fit: 2.390265 Total Charge = 1.00 Dipole : x = -7.4611, y = -0.9296, z = 0.4575 = 7.5327 debye Electrostatic Charges Atom Charge ------ ------------- 1 C1 -0.360512 2 H2 0.309462 3 C2 0.701246 4 N1 -0.388174 5 C3 0.323464 6 N2 -0.558448 7 C4 -0.248936 8 H3 0.132640 9 H4 0.128621 10 C5 0.258056 11 H1 0.079124 12 H5 0.089303 13 N4 -0.641880 14 H6 0.390788 15 H7 0.391300 16 H8 0.393947 RMS fit: 3.026320 %RMS fit: 4.836413 Total Charge = 1.00 Dipole : x = -7.5115, y = -0.8996, z = 0.4090 = 7.5762 debye Reason for exit: Successful completion Properties Program CPU Time : 000:00:01.8 Properties Program Wall Time: 000:00:01.8 VALUE CPKAREA = 145.1975952 PROP VALUE OVALITY = 1.242785578 PROP VALUE WEIGHT = 110.1400000 PROP VALUE HOMO_N = 29.00000000 PROP VALUE E_HOMO = -0.4649161864 PROP VALUE E_LUMO = -0.08688572028 PROP VALUE TOT_ELECTRONEG = 0.2759009533 PROP VALUE TO 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 Љ 1995 - 2003 ---------------------------------------------------- Spartan 'O4 Quantum Mechanics Module 121 Windows PC (Intel x86) -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment M001 $end $molecule 1 1 6 3.3632588474 0.085049412308 0.23854761664 1 4.3352867439 0.37910563811 0.55314535888 6 2.790633008 -0.93812589418 -0.3887431995 7 2.1924058715 0.80497165254 0.30356549345 6 1.221281835 0.065763602271 -0.20022559148 7 1.5866259937 -1.1715340955 -0.65957734932 6 -0.18667604258 0.55602681745 -0.32718491667 1 -0.43399005895 0.7135644454 -1.3740919786 1 -0.23457569426 1.5132126255 0.18047357314 6 -1.153286975 -0.44651744125 0.29140819799 1 -1.0133081945 -0.54441893755 1.3575398507 1 -1.0761970449 -1.4177794816 -0.17264431533 7 -2.5853346622 0.015308971385 0.087688501266 1 -3.2474859275 -0.63206913955 0.49418241186 1 -2.809809981 0.098257235205 -0.89483216867 1 -2.7488277189 0.91918458946 0.51074851564 $end $rem JOBTYPE OPT TIDY_SYM TRUE EXCHANGE HF BASIS 6-31G(d) USE_SP_DERIV 2 GEOM_OPT_HESSIAN READ EXTERNAL_HESSIAN TRUE GUI GUI_SPARTAN TERSE_OUTPUT TRUE SCF_GUESS READ $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 102 MB Processing $rem in the input. ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 6-31G(d) ... USE_SP_DERIV 2 ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE ... SCF_GUESS READ Total Memory Limit in MB = 102 Mega-Array Size in MB = 31 ##################################################### # Entering fldman.exe on Wed Dec 20 07:17:06 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 basis functions ##################################################### # Entering gesman.exe on Wed Dec 20 07:17:07 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 07:17:07 2006 # ##################################################### 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 -356.9397111725 2.02E-003 2 -356.9472428540 2.89E-004 3 -356.9476668778 9.84E-005 4 -356.9477313590 3.51E-005 5 -356.9477390245 2.03E-005 6 -356.9477427543 1.17E-005 7 -356.9477453682 6.76E-006 8 -356.9477465666 4.26E-006 9 -356.9477471158 2.45E-006 10 -356.9477473330 1.29E-006 11 -356.9477473932 5.77E-007 12 -356.9477473887 3.00E-007 13 -356.9477473783 1.12E-007 14 -356.9477473838 3.80E-008 Convergence criterion met --------------------------------------- SCF time: CPU 48.01 s wall 48519.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 07:17:56 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010497 2 H 0.289406 3 C 0.365896 4 N -0.524939 5 C 0.430379 6 N -0.517434 7 C -0.389493 8 H 0.224368 9 H 0.243072 10 C -0.220101 11 H 0.267759 12 H 0.280317 13 N -0.861934 14 H 0.472145 15 H 0.464801 16 H 0.465259 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4280 Y -0.9624 Z 0.4691 Tot 7.5048 Quadrupole Moments (Debye-Ang) XX 3.7904 XY -5.5890 YY -45.1591 XZ -0.5139 YZ -1.0368 ZZ -44.5968 Traceless Quadrupole Moments (Debye-Ang) QXX 97.3366 QYY -49.5117 QZZ -47.8249 QXY -16.7669 QXZ -1.5416 QYZ -3.1105 Octapole Moments (Debye-Ang^2) XXX -106.7679 XXY -12.1138 XYY -41.7621 YYY 12.4053 XXZ 10.1551 XYZ 1.2382 YYZ 4.1608 XZZ -46.0730 YZZ 6.0895 ZZZ 8.7658 Traceless Octapole Moments (Debye-Ang^2) XXX 149.9087 YYY 128.6501 ZZZ -76.2486 XXY -200.8497 XXZ 83.0811 XYY -42.6225 XYZ 18.5727 XZZ -17.2862 YYZ -6.8325 YZZ 72.1997 Hexadecapole Moments (Debye-Ang^3) XXXX -650.5625 XXXY -7.4262 XXYY -211.5274 XYYY 8.2638 YYYY -180.5265 XXXZ 33.2654 XXYZ 5.5225 XYYZ -1.1741 YYYZ -14.4135 XXZZ -219.6804 XYZZ 10.4001 YYZZ -47.7183 XZZZ 19.5159 YZZZ -17.9124 ZZZZ -88.6935 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12151.5503 XXXY -1285.4423 XXXZ 1170.5425 XXYY -5020.1399 XXYZ 968.2283 XXZZ -7131.4104 XYYY 362.0006 XYYZ -897.3923 XYZZ 923.4418 XZZZ -273.1502 YYYY 3725.5007 YYYZ -348.3236 YYZZ 1294.6391 YZZZ -619.9048 ZZZZ 5836.7713 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 07:17:57 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 07:17:57 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 -0.0002250 -0.0000277 0.0000208 H 2 0.0000232 0.0000037 0.0000012 C 3 0.0001946 0.0000505 -0.0000234 N 4 0.0001339 0.0000159 -0.0000957 C 5 0.0000113 0.0000308 0.0000466 N 6 -0.0000863 -0.0000848 0.0000388 C 7 -0.0000152 -0.0000684 0.0000071 H 8 0.0000103 0.0000446 0.0000198 H 9 -0.0000330 0.0000137 0.0000498 C 10 0.0001618 -0.0000638 -0.0001042 H 11 -0.0000360 -0.0000108 -0.0000052 H 12 0.0000523 -0.0000071 -0.0000094 N 13 -0.0002018 0.0000934 0.0000892 H 14 0.0000032 0.0000245 0.0000070 H 15 0.0000440 -0.0000263 0.0000063 H 16 -0.0000373 0.0000117 -0.0000487 E(HF) = -356.9477474 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0002250 0.0000232 0.0001946 0.0001339 0.0000113 -0.0000863 2 -0.0000277 0.0000037 0.0000505 0.0000159 0.0000308 -0.0000848 3 0.0000208 0.0000012 -0.0000234 -0.0000957 0.0000466 0.0000388 7 8 9 10 11 12 1 -0.0000152 0.0000103 -0.0000330 0.0001618 -0.0000360 0.0000523 2 -0.0000684 0.0000446 0.0000137 -0.0000638 -0.0000108 -0.0000071 3 0.0000071 0.0000198 0.0000498 -0.0001042 -0.0000052 -0.0000094 13 14 15 16 1 -0.0002018 0.0000032 0.0000440 -0.0000373 2 0.0000934 0.0000245 -0.0000263 0.0000117 3 0.0000892 0.0000070 0.0000063 -0.0000487 Max gradient component = 2.250E-004 RMS gradient = 7.378E-005 Gradient time: CPU 10.55 s wall 10565.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 07:18:08 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 07:18:08 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 07:18:09 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 07:18:09 2006 # ##################################################### 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 -356.9481510676 8.04E-005 2 -356.9477467739 1.93E-005 3 -356.9477483876 6.62E-006 4 -356.9477485348 3.95E-006 5 -356.9477485992 1.15E-006 6 -356.9477486304 9.04E-007 7 -356.9477486637 5.93E-007 8 -356.9477486893 2.46E-007 9 -356.9477487003 1.14E-007 10 -356.9477486871 5.18E-008 Convergence criterion met --------------------------------------- SCF time: CPU 32.17 s wall 32426.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 07:18:42 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010513 2 H 0.289457 3 C 0.366011 4 N -0.525156 5 C 0.430369 6 N -0.517435 7 C -0.389465 8 H 0.224348 9 H 0.243129 10 C -0.220268 11 H 0.267803 12 H 0.280262 13 N -0.861777 14 H 0.472136 15 H 0.464796 16 H 0.465278 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4280 Y -0.9606 Z 0.4716 Tot 7.5047 Quadrupole Moments (Debye-Ang) XX 3.7939 XY -5.5882 YY -45.1616 XZ -0.5173 YZ -1.0377 ZZ -44.5950 Traceless Quadrupole Moments (Debye-Ang) QXX 97.3442 QYY -49.5220 QZZ -47.8223 QXY -16.7646 QXZ -1.5518 QYZ -3.1131 Octapole Moments (Debye-Ang^2) XXX -106.7250 XXY -12.0943 XYY -41.7693 YYY 12.3979 XXZ 10.1711 XYZ 1.2331 YYZ 4.1654 XZZ -46.0606 YZZ 6.1124 ZZZ 8.7491 Traceless Octapole Moments (Debye-Ang^2) XXX 150.1192 YYY 128.2243 ZZZ -76.5339 XXY -200.6622 XXZ 83.3090 XYY -42.8747 XYZ 18.4968 XZZ -17.2444 YYZ -6.7751 YZZ 72.4379 Hexadecapole Moments (Debye-Ang^3) XXXX -650.3406 XXXY -7.3514 XXYY -211.4616 XYYY 8.3669 YYYY -180.5177 XXXZ 33.2563 XXYZ 5.5516 XYYZ -1.1974 YYYZ -14.3837 XXZZ -219.6800 XYZZ 10.3313 YYZZ -47.7214 XZZZ 19.4497 YZZZ -17.8628 ZZZZ -88.7012 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12152.0636 XXXY -1282.5058 XXXZ 1174.0268 XXYY -5017.5790 XXYZ 970.4027 XXZZ -7134.4846 XYYY 367.9168 XYYZ -898.3584 XYZZ 914.5889 XZZZ -275.6684 YYYY 3723.1360 YYYZ -347.8465 YYZZ 1294.4430 YZZZ -622.5562 ZZZZ 5840.0416 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 07:18:42 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 07:18:43 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 -0.0001184 -0.0001445 -0.0000710 H 2 0.0000014 0.0000000 -0.0000005 C 3 0.0000621 0.0002443 0.0000216 N 4 0.0002089 0.0000662 0.0000134 C 5 -0.0001030 -0.0001628 -0.0000385 N 6 -0.0000475 -0.0000048 0.0001152 C 7 0.0000048 0.0000303 -0.0000152 H 8 -0.0000040 0.0000106 0.0000072 H 9 0.0000042 -0.0000053 0.0000120 C 10 0.0000034 -0.0000138 0.0000128 H 11 0.0000052 -0.0000176 -0.0000077 H 12 0.0000028 -0.0000101 -0.0000102 N 13 -0.0000864 0.0000403 0.0000458 H 14 0.0000667 0.0000473 -0.0000582 H 15 -0.0000179 0.0000011 0.0000103 H 16 0.0000179 -0.0000815 -0.0000370 E(HF) = -356.9477487 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.3 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001184 0.0000014 0.0000621 0.0002089 -0.0001030 -0.0000475 2 -0.0001445 -0.0000000 0.0002443 0.0000662 -0.0001628 -0.0000048 3 -0.0000710 -0.0000005 0.0000216 0.0000134 -0.0000385 0.0001152 7 8 9 10 11 12 1 0.0000048 -0.0000040 0.0000042 0.0000034 0.0000052 0.0000028 2 0.0000303 0.0000106 -0.0000053 -0.0000138 -0.0000176 -0.0000101 3 -0.0000152 0.0000072 0.0000120 0.0000128 -0.0000077 -0.0000102 13 14 15 16 1 -0.0000864 0.0000667 -0.0000179 0.0000179 2 0.0000403 0.0000473 0.0000011 -0.0000815 3 0.0000458 -0.0000582 0.0000103 -0.0000370 Max gradient component = 2.443E-004 RMS gradient = 7.054E-005 Gradient time: CPU 10.54 s wall 10655.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 07:18:54 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 07:18:54 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 07:18:55 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 07:18:55 2006 # ##################################################### 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 -356.9469427964 8.14E-005 2 -356.9477481556 1.35E-005 3 -356.9477488426 5.93E-006 4 -356.9477489491 2.63E-006 5 -356.9477489614 7.92E-007 6 -356.9477489417 4.39E-007 7 -356.9477489306 2.57E-007 8 -356.9477489201 1.68E-007 9 -356.9477489238 1.05E-007 10 -356.9477489053 5.83E-008 Convergence criterion met --------------------------------------- SCF time: CPU 31.75 s wall 33027.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 07:19:29 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010274 2 H 0.289425 3 C 0.365995 4 N -0.524908 5 C 0.430353 6 N -0.517359 7 C -0.389513 8 H 0.224388 9 H 0.243125 10 C -0.220260 11 H 0.267814 12 H 0.280212 13 N -0.861772 14 H 0.472151 15 H 0.464785 16 H 0.465288 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4270 Y -0.9591 Z 0.4767 Tot 7.5039 Quadrupole Moments (Debye-Ang) XX 3.7896 XY -5.5939 YY -45.1596 XZ -0.5201 YZ -1.0394 ZZ -44.5962 Traceless Quadrupole Moments (Debye-Ang) QXX 97.3350 QYY -49.5126 QZZ -47.8224 QXY -16.7818 QXZ -1.5603 QYZ -3.1182 Octapole Moments (Debye-Ang^2) XXX -106.7477 XXY -12.0835 XYY -41.7623 YYY 12.4021 XXZ 10.2527 XYZ 1.2370 YYZ 4.1820 XZZ -46.0568 YZZ 6.1354 ZZZ 8.7931 Traceless Octapole Moments (Debye-Ang^2) XXX 149.8858 YYY 127.9455 ZZZ -77.1537 XXY -200.6145 XXZ 84.1067 XYY -42.7336 XYZ 18.5545 XZZ -17.1521 YYZ -6.9530 YZZ 72.6690 Hexadecapole Moments (Debye-Ang^3) XXXX -650.5409 XXXY -7.3711 XXYY -211.3743 XYYY 8.4624 YYYY -180.4667 XXXZ 33.3900 XXYZ 5.5821 XYYZ -1.1931 YYYZ -14.4400 XXZZ -219.6530 XYZZ 10.3367 YYZZ -47.7548 XZZZ 19.4950 YZZZ -17.9124 ZZZZ -88.9063 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12137.0369 XXXY -1288.2293 XXXZ 1179.8127 XXYY -5009.2727 XXYZ 973.9880 XXZZ -7127.7641 XYYY 374.2935 XYYZ -900.6551 XYZZ 913.9358 XZZZ -279.1577 YYYY 3717.3095 YYYZ -352.5945 YYZZ 1291.9632 YZZZ -621.3936 ZZZZ 5835.8009 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 07:19:29 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 07:19:30 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 0.0002248 0.0001486 0.0001006 H 2 0.0000083 0.0000187 0.0000266 C 3 0.0001777 -0.0003037 -0.0002079 N 4 -0.0001975 0.0000902 -0.0000250 C 5 -0.0000469 0.0001189 0.0000452 N 6 -0.0001858 -0.0001142 0.0000720 C 7 -0.0000014 -0.0000032 -0.0000005 H 8 0.0000124 0.0000121 0.0000135 H 9 -0.0000186 0.0000263 0.0000097 C 10 -0.0000155 0.0000583 0.0000271 H 11 -0.0000048 -0.0000072 -0.0000163 H 12 0.0000060 -0.0000193 -0.0000191 N 13 0.0000375 -0.0000380 -0.0000006 H 14 0.0000124 0.0000172 -0.0000325 H 15 -0.0000179 0.0000260 0.0000003 H 16 0.0000093 -0.0000307 0.0000068 E(HF) = -356.9477489 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.4 Fast HF Program Wall Time: 000:00:10.8 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0002248 0.0000083 0.0001777 -0.0001975 -0.0000469 -0.0001858 2 0.0001486 0.0000187 -0.0003037 0.0000902 0.0001189 -0.0001142 3 0.0001006 0.0000266 -0.0002079 -0.0000250 0.0000452 0.0000720 7 8 9 10 11 12 1 -0.0000014 0.0000124 -0.0000186 -0.0000155 -0.0000048 0.0000060 2 -0.0000032 0.0000121 0.0000263 0.0000583 -0.0000072 -0.0000193 3 -0.0000005 0.0000135 0.0000097 0.0000271 -0.0000163 -0.0000191 13 14 15 16 1 0.0000375 0.0000124 -0.0000179 0.0000093 2 -0.0000380 0.0000172 0.0000260 -0.0000307 3 -0.0000006 -0.0000325 0.0000003 0.0000068 Max gradient component = 3.037E-004 RMS gradient = 8.937E-005 Gradient time: CPU 10.78 s wall 11216.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 07:19:41 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 07:19:41 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 07:19:42 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 07:19:42 2006 # ##################################################### 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 -356.9482206699 6.49E-005 2 -356.9477491390 8.77E-006 3 -356.9477495442 4.39E-006 4 -356.9477496722 2.72E-006 5 -356.9477497464 1.52E-006 6 -356.9477498022 1.14E-006 7 -356.9477498688 6.01E-007 8 -356.9477498798 2.90E-007 9 -356.9477498982 1.31E-007 10 -356.9477498955 6.16E-008 Convergence criterion met --------------------------------------- SCF time: CPU 32.86 s wall 34049.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 07:20:17 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010209 2 H 0.289441 3 C 0.366194 4 N -0.524973 5 C 0.430308 6 N -0.517376 7 C -0.389490 8 H 0.224382 9 H 0.243110 10 C -0.220240 11 H 0.267809 12 H 0.280196 13 N -0.861814 14 H 0.472160 15 H 0.464785 16 H 0.465299 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4261 Y -0.9595 Z 0.4778 Tot 7.5030 Quadrupole Moments (Debye-Ang) XX 3.7894 XY -5.5931 YY -45.1576 XZ -0.5253 YZ -1.0409 ZZ -44.5967 Traceless Quadrupole Moments (Debye-Ang) QXX 97.3332 QYY -49.5080 QZZ -47.8252 QXY -16.7794 QXZ -1.5759 QYZ -3.1226 Octapole Moments (Debye-Ang^2) XXX -106.7174 XXY -12.0798 XYY -41.7610 YYY 12.4014 XXZ 10.2605 XYZ 1.2373 YYZ 4.1835 XZZ -46.0528 YZZ 6.1315 ZZZ 8.7955 Traceless Octapole Moments (Debye-Ang^2) XXX 150.0195 YYY 127.9427 ZZZ -77.2223 XXY -200.5557 XXZ 84.1884 XYY -42.8215 XYZ 18.5602 XZZ -17.1980 YYZ -6.9661 YZZ 72.6130 Hexadecapole Moments (Debye-Ang^3) XXXX -650.4236 XXXY -7.3812 XXYY -211.3606 XYYY 8.4720 YYYY -180.4181 XXXZ 33.2876 XXYZ 5.5957 XYYZ -1.2122 YYYZ -14.4390 XXZZ -219.5983 XYZZ 10.3347 YYZZ -47.7585 XZZZ 19.4328 YZZZ -17.9103 ZZZZ -88.9543 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12134.8736 XXXY -1289.1690 XXXZ 1177.3282 XXYY -5010.7591 XXYZ 975.1986 XXZZ -7124.1External AB INITIO PROGRAM: converted archive file Jobname.Temp 16 136 48 120 1 1 136 0 RHF 6-31G(d) OPT GEOMETRY 6 6.3544412 0.1530759 0.4593186 1 8.1910692 0.7268131 1.0368205 6 5.2669261 -1.8268128 -0.6411294 7 4.1455674 1.5256614 0.5165271 6 2.3088673 0.0969157 -0.3827248 7 2.9928947 -2.2794658 -1.1464067 6 -0.3473929 1.0215837 -0.6712932 1 -0.8101582 1.2258202 -2.6625774 1 -0.4318300 2.8744795 0.2003032 6 -2.1836831 -0.8085374 0.5824532 1 -1.9194118 -0.9038976 2.6034098 1 -2.0475532 -2.6822803 -0.2109882 7 -4.8845828 0.0594700 0.1582205 1 -6.1429486 -1.1317193 0.9647739 1 -5.3032405 0.1534744 -1.7040647 1 -5.1889647 1.7954192 0.8973576 BASIS 0 6 1 1 0 1 3 7 1 0 1 1 10 1 0 2 1 11 1 0 0 3 12 2 0 0 1 15 2 0 0 6 16 3 0 1 3 22 3 0 1 1 25 3 0 2 1 26 3 0 0 6 27 4 0 1 3 33 4 0 1 1 36 4 0 2 1 37 4 0 0 6 38 5 0 1 3 44 5 0 1 1 47 5 0 2 1 48 5 0 0 6 49 6 0 1 3 55 6 0 1 1 58 6 0 2 1 59 6 0 0 6 60 7 0 1 3 66 7 0 1 1 69 7 0 2 1 70 7 0 0 3 71 8 0 0 1 74 8 0 0 3 75 9 0 0 1 78 9 0 0 6 79 10 0 1 3 85 10 0 1 1 88 10 0 2 1 89 10 0 0 3 90 11 0 0 1 93 11 0 0 3 94 12 0 0 1 97 12 0 0 6 98 13 0 1 3 104 13 0 1 1 107 13 0 2 1 108 13 0 0 3 109 14 0 0 1 112 14 0 0 3 113 15 0 0 1 116 15 0 0 3 117 16 0 0 1 120 16 0 3.0475249000D+003 5.3633438234D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.5736951000D+002 9.8945060758D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.0394869000D+002 1.5972822308D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.9210155000D+001 2.0791870615D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.2866630000D+000 1.7741742532D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.1639270000D+000 6.1257982601D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.8682724000D+000 -3.9955635160D-001 1.2960827175D+000 0.0000000000D+000 0.0000000000D+000 1.8812885000D+000 -1.8415523929D-001 9.9375362822D-001 0.0000000000D+000 0.0000000000D+000 5.4424930000D-001 5.1639037938D-001 4.9595271376D-001 0.0000000000D+000 0.0000000000D+000 1.6871440000D-001 1.8761787212D-001 1.5412755095D-001 0.0000000000D+000 0.0000000000D+000 8.0000000000D-001 0.0000000000D+000 0.0000000000D+000 1.1138249281D+000 0.0000000000D+000 1.8731137000D+001 2.1493541833D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.8253937000D+000 3.6457112721D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.4012170000D-001 4.1505142766D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.6127780000D-001 1.8138068393D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.0475249000D+003 5.3633438234D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.5736951000D+002 9.8945060758D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.0394869000D+002 1.5972822308D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.9210155000D+001 2.0791870615D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.2866630000D+000 1.7741742532D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.1639270000D+000 6.1257982601D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.8682724000D+000 -3.9955635160D-001 1.2960827175D+000 0.0000000000D+000 0.0000000000D+000 1.8812885000D+000 -1.8415523929D-001 9.9375362822D-001 0.0000000000D+000 0.0000000000D+000 5.4424930000D-001 5.1639037938D-001 4.9595271376D-001 0.0000000000D+000 0.0000000000D+000 1.6871440000D-001 1.8761787212D-001 1.5412755095D-001 0.0000000000D+000 0.0000000000D+000 8.0000000000D-001 0.0000000000D+000 0.0000000000D+000 1.1138249281D+000 0.0000000000D+000 4.1735110000D+003 6.7900795717D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.2745790000D+002 1.2504643275D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.4290210000D+002 2.0203691378D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.0234330000D+001 2.6442129843D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.2820210000D+001 2.2650039968D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.3904370000D+000 7.7918723086D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.1626358000D+001 -5.1587381029D-001 2.0680595460D+000 0.0000000000D+000 0.0000000000D+000 2.7162800000D+000 -2.5502391857D-001 1.6100106206D+000 0.0000000000D+000 0.0000000000D+000 7.7221800000D-001 6.7273441626D-001 7.6448998766D-001 0.0000000000D+000 0.0000000000D+000 2.1203130000D-001 2.2269479901D-001 2.0508790938D-001 0.0000000000D+000 0.0000000000D+000 8.0000000000D-001 0.0000000000D+000 0.0000000000D+000 1.1138249281D+000 0.0000000000D+000 3.0475249000D+003 5.3633438234D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.5736951000D+002 9.8945060758D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.0394869000D+002 1.5972822308D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.9210155000D+001 2.0791870615D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.2866630000D+000 1.7741742532D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.1639270000D+000 6.1257982601D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.8682724000D+000 -3.9955635160D-001 1.2960827175D+000 0.0000000000D+000 0.0000000000D+000 1.8812885000D+000 -1.8415523929D-001 9.9375362822D-001 0.0000000000D+000 0.0000000000D+000 5.4424930000D-001 5.1639037938D-001 4.9595271376D-001 0.0000000000D+000 0.0000000000D+000 1.6871440000D-001 1.8761787212D-001 1.5412755095D-001 0.0000000000D+000 0.0000000000D+000 8.0000000000D-001 0.0000000000D+000 0.0000000000D+000 1.1138249281D+000 0.0000000000D+000 4.1735110000D+003 6.7900795717D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.2745790000D+002 1.2504643275D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.4290210000D+002 2.0203691378D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.0234330000D+001 2.6442129843D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.2820210000D+001 2.2650039968D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.3904370000D+000 7.7918723086D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.1626358000D+001 -5.1587381029D-001 2.0680595460D+000 0.0000000000D+000 0.0000000000D+000 2.7162800000D+000 -2.5502391857D-001 1.6100106206D+000 0.0000000000D+000 0.0000000000D+000 7.7221800000D-001 6.7273441626D-001 7.6448998766D-001 0.0000000000D+000 0.0000000000D+000 2.1203130000D-001 2.2269479901D-001 2.0508790938D-001 0.0000000000D+000 0.0000000000D+000 8.0000000000D-001 0.0000000000D+000 0.0000000000D+000 1.1138249281D+000 0.0000000000D+000 3.0475249000D+003 5.3633438234D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 4.5736951000D+002 9.8945060758D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 1.0394869000D+002 1.5972822308D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.9210155000D+001 2.0791870615D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 9.2866630000D+000 1.7741742532D+000 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 3.1639270000D+000 6.1257982601D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 7.8682724000D+000 -3.9955635160D-001 1.2960827175D+000 0.0000000000D+000 0.0000000000D+000 1.8812885000D+000 -1.8415523929D-001 9.9375362822D-001 0.0000000000D+000 0.0000000000D+000 5.4424930000D-001 5.1639037938D-001 4.9595271376D-001 0.0000000000D+000 0.0000000000D+000 1.6871440000D-001 1.8761787212D-001 1.5412755095D-001 0.0000000000D+000 0.0000000000D+000 8.0000000000D-001 0.0000000000D+000 0.0000000000D+000 1.1138249281D+000 0.0000000000D+000 1.8731137000D+001 2.1493541833D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 2.8253937000D+000 3.6457112721D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 6.4012170000D-001 4.1505142766D-001 0.0000000000D+000 0.0000000000D+000 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1.3521205034D-002 1.3258652460D-003 8.9837105860D-004 -3.4242027455D-002 9.1273025429D-002 -5.1602675362D-003 -1.5817541901D-001 -1.0590333994D-001 2.0598123160D-003 7.5176008971D-002 -2.1697399470D-002 -3.9741146960D-002 4.6365459758D-003 -8.5789656340D-003 5.6540570143D-003 2.1509852726D-002 8.9308461292D-003 7.1749702376D-004 2.3019847355D-002 -2.5449978864D-003 3.9147916811D-002 -4.7655661363D-002 -2.4295813285D-001 3.9610623630D-001 1.0330436355D-001 -1.6222247367D-001 -3.6058148954D-001 5.4648887744D-001 1.4262973734D-001 1.1369291628D-002 4.1823928758D-003 -3.1159661306D-003 1.4418178893D-002 8.0992130362D-003 8.6675382588D-003 1.1474061626D-002 -3.1708692082D-002 -1.0568785114D-001 1.4240309268D-001 5.9790693209D-002 -3.3236195844D-002 -1.1361921002D-001 1.4400102832D-001 6.5415974609D-002 -3.4074599417D-003 1.4854309458D-003 -1.3138273001D-003 -3.8480139529D-003 -6.0178019717D-003 -8.9524068685D-004 5.1279424421D-002 -9.6154993318D-002 -5.7977828867D-002 1.0324800882D-001 5.8268637129D-002 -3.6953295821D-001 -1.1968319448D-001 1.6731804237D-001 8.3749601369D-002 4.6052556327D-003 9.4207993813D-006 1.1049426753D-003 -1.2490908567D-002 -3.1350413940D-003 1.5092479592D-004 -4.6116525282D-002 9.7360456067D-002 8.5443950542D-002 -9.9038294335D-002 -4.0645869144D-002 2.7717664405D-001 2.7737772869D-002 -9.7697445677D-002 -5.6674351274D-002 -2.5280506960D-003 -1.0050493543D-002 -8.4026435464D-005 2.2150678577D-002 6.5545562227D-003 -7.8173069219D-004 -9.0507821314D-003 2.7224525187D-002 5.2302996191D-002 -3.1729682157D-002 -3.6008250419D-003 -2.6290304480D-002 8.7342569625D-002 -4.2485257294D-002 -3.4108658088D-003 -4.1093965616D-004 -3.4893513881D-003 3.7935134054D-003 6.0257648402D-003 4.6843986671D-003 -2.2296287536D-003 1.5688010784D-002 4.4863353027D-002 -2.4496911327D-002 -2.8559609532D-002 -5.6381598075D-004 2.6285610917D-003 1.1650154386D-002 3.5523362056D-003 -2.4887432788D-004 8.6725135880D-003 1.7551694107D-002 2.1702943134D-002 -2.1907609532D-002 2.8183626753D-003 -2.4081391158D-003 6.8705006327D-004 6.8875207894D-004 -3.8879544783D-004 -3.1178174667D-004 1.7179223775D-003 1.2833074264D-002 -6.4931027974D-003 4.5844490492D-003 -7.4749615103D-003 1.2878095109D-002 5.3060886484D-003 4.1787582452D-003 4.8035454497D-003 8.9415339103D-002 -8.8318220391D-003 6.3290777587D-003 1.8283419294D-002 -2.0278827205D-003 -1.1203153700D-003 -2.9580460866D-004 -1.1680001472D-003 1.3844679071D-004 4.9533188306D-004 -6.6919441386D-003 -4.4891434860D-002 1.8663910048D-004 -1.4168098550D-002 7.5100711664D-004 -5.9390871662D-002 -4.8426003722D-003 1.1690645404D-002 -5.4995206485D-003 7.2331574361D-004 -1.4372639561D-002 9.8977698800D-004 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 07:20:18 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 0.0001000 0.0000357 0.0000412 H 2 -0.0000089 0.0000082 0.0000033 C 3 0.0000091 -0.0000638 -0.0001261 N 4 -0.0000995 0.0000126 -0.0000370 C 5 0.0000333 0.0000404 0.0000321 N 6 -0.0000584 -0.0000431 0.0001183 C 7 0.0000098 0.0000072 0.0000026 H 8 -0.0000021 0.0000107 0.0000015 H 9 0.0000022 0.0000087 0.0000064 C 10 0.0000013 -0.0000022 -0.0000050 H 11 -0.0000061 -0.0000001 -0.0000122 H 12 -0.0000003 -0.0000017 -0.0000141 N 13 0.0000521 -0.0000309 -0.0000276 H 14 -0.0000344 -0.0000332 0.0000080 H 15 0.0000016 0.0000183 -0.0000257 H 16 0.0000002 0.0000331 0.0000342 E(HF) = -356.9477499 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.4 Fast HF Program Wall Time: 000:00:10.6 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0001000 -0.0000089 0.0000091 -0.0000995 0.0000333 -0.0000584 2 0.0000357 0.0000082 -0.0000638 0.0000126 0.0000404 -0.0000431 3 0.0000412 0.0000033 -0.0001261 -0.0000370 0.0000321 0.0001183 7 8 9 10 11 12 1 0.0000098 -0.0000021 0.0000022 0.0000013 -0.0000061 -0.0000003 2 0.0000072 0.0000107 0.0000087 -0.0000022 -0.0000001 -0.0000017 3 0.0000026 0.0000015 0.0000064 -0.0000050 -0.0000122 -0.0000141 13 14 15 16 1 0.0000521 -0.0000344 0.0000016 0.0000002 2 -0.0000309 -0.0000332 0.0000183 0.0000331 3 -0.0000276 0.0000080 -0.0000257 0.0000342 Max gradient component = 1.261E-004 RMS gradient = 4.044E-005 Gradient time: CPU 10.78 s wall 11035.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 07:20:29 2006 # ##################################################### ##################################################### # Entering anlman.exe on Wed Dec 20 07:20:30 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010209 2 H 0.289441 3 C 0.366194 4 N -0.524973 5 C 0.430308 6 N -0.517376 7 C -0.389490 8 H 0.224382 9 H 0.243110 10 C -0.220240 11 H 0.267809 12 H 0.280196 13 N -0.861814 14 H 0.472160 15 H 0.464785 16 H 0.465299 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4261 Y -0.9595 Z 0.4778 Tot 7.5030 Quadrupole Moments (Debye-Ang) XX 3.7894 XY -5.5931 YY -45.1576 XZ -0.5253 YZ -1.0409 ZZ -44.5967 Traceless Quadrupole Moments (Debye-Ang) QXX 97.3332 QYY -49.5080 QZZ -47.8252 QXY -16.7794 QXZ -1.5759 QYZ -3.1226 Octapole Moments (Debye-Ang^2) XXX -106.7174 XXY -12.0798 XYY -41.7610 YYY 12.4014 XXZ 10.2605 XYZ 1.2373 YYZ 4.1835 XZZ -46.0528 YZZ 6.1315 ZZZ 8.7955 Traceless Octapole Moments (Debye-Ang^2) XXX 150.0195 YYY 127.9427 ZZZ -77.2223 XXY -200.5557 XXZ 84.1884 XYY -42.8215 XYZ 18.5602 XZZ -17.1980 YYZ -6.9661 YZZ 72.6130 Hexadecapole Moments (Debye-Ang^3) XXXX -650.4236 XXXY -7.3812 XXYY -211.3606 XYYY 8.4720 YYYY -180.4181 XXXZ 33.2876 XXYZ 5.5957 XYYZ -1.2122 YYYZ -14.4390 XXZZ -219.5983 XYZZ 10.3347 YYZZ -47.7585 XZZZ 19.4328 YZZZ -17.9103 ZZZZ -88.9543 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12134.8736 XXXY -1289.1690 XXXZ 1177.3282 XXYY -5010.7591 XXYZ 975.1986 XXZZ -7124.1146 XYYY 375.4108 XYYZ -899.9060 XYZZ 913.7582 XZZZ -277.4223 YYYY 3719.3669 YYYZ -353.1466 YYZZ 1291.3922 YZZZ -622.0520 ZZZZ 5832.7224 ----------------------------------------------------------------- ---F6--- Total job wall time: 2e+005 s sian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4690 Y -1.4626 Z 0.3660 Tot 7.6196 Quadrupole Moments (Debye-Ang) XX 3.1321 XY -6.4860 YY -44.5066 XZ -0.9779 YZ -0.8739 ZZ -44.8194 Traceless Quadrupole Moments (Debye-Ang) QXX 95.5902 QYY -404 4.5272026329D-003 1.6872204056D-002 -1.4742036166D-002 -8.0357640405D-004 4.1226375695D-004 -1.4951295179D-004 1.5845093152D-003 7.9579253493D-004 -1.0472555235D-003 -6.8869283773D-004 -1.0188414640D-002 1.4969164162D-004 -3.4169882419D-004 -1.9310628951D-002 1.1603063453D-002 1.9602055315D-002 9.7332962831D-003 -2.9727040794D-002 3.7060299040D-002 3.9971016906D-002 -1.0219054845D-003 6.9274202737D-004 -4.2378133678D-004 1.7424547503D-003 4.0583353463D-004 5.6451342667D-004 4.5602673876D-003 -1.1240005862D-002 3.0780152545D-003 1.0454965546D-002 -3.0831174138D-003 -1.9814279413D-002 7.7385596592D-003 -7.3593734355D-004 -2.8682685767D-004 2.1249069229D-003 -8.3068800254D-004 -6.3469133190D-004 -6.5158072758D-004 -1.8355443167D-003 -1.2765815698D-004 -1.2039674122D-002 2.3392294129D-002 -5.4483197934D-002 1.8988346582D-002 5.0166305282D-003 1.1681196476D-001 -1.0487994120D-001 5.0433662746D-002 -1.4312448114D-002 8.1845331926D-005 -3.4991615556D-004 7.8446815858D-004 -2.4860227012D-003 2.3482664283D-004 5.9126488202D-004 8.7849805668D-004 2.8020636203D-004 1.4471190563D-002 -7.8690241182D-003 -7.8396825245D-003 -4.8057685655D-003 3.3245813577D-002 -1.2422341559D-002 -1.6281959420D-002 2.1832111274D-003 -8.6946759005D-004 6.9408120331D-004 5.0756841767D-004 2.1385667831D-003 -8.6398923117D-004 1.9196470011D-002 -1.9096808734D-002 1.7297807069D-002 -4.5585975887D-002 3.1901382102D-002 -2.5632656200D-001 -8.5136683559D-002 -1.7829962191D-001 1.3579670676D-001 1.1229928967D-002 -4.3423910434D-003 -2.9090420694D-003 -2.7276920466D-003 8.1049475916D-004 2.0985641594D-003 -2.2661473277D-002 1.8083957639D-001 -2.3637032790D-002 1.5203182542D-001 2.3451032870D-002 -1.6553863380D-002 -8.0614938246D-002 5.3612638689D-002 -3.3419334555D-002 -4.8619555896D-001 -2.4802298483D-001 1.3759030093D-001 -8.4050485388D-002 -1.9404657171D-003 3.7993672075D-003 5.8042016262D-003 3.4669024814D-003 -1.1405351557D-003 2.9625292054D-003 -8.6180687589D-003 2.6803139585D-001 -6.4614744906D-003 2.5889547950D-001 1.1887973648D-001 -1.5707588485D-001 1.0397117204D-001 -3.3849906177D-002 1.7446809352D-002 -1.7917824315D+000 3.1826568429D-001 -1.1859740158D-001 6.1608739048D-002 2.3858407467D-002 2.6181673358D-002 2.7117160469D-002 1.9220258262D-003 -1.3333807934D-003 1.1791082847D-003 4.3152327432D-002 8.4769226092D-001 4.5297430950D-002 8.5667049052D-001 4.5751159842D-002 8.6006193273D-001 -4.2245827960D-004 2.2694490909D-003 1.1973757729D-002 2.3036493104D-002 -5.9656556463D-002 -2.0005298539D-002 1.2351307712D-002 7.0774782567D-002 -8.5044479170D-002 2.5124987007D-003 -9.1610669611D-003 7.4053951630D-003 4.9732866518D-004 -1.0040747655D-002 1.3524402202D-002 -9.3863725565D-004 -6.6706170491D-003 1.6851198288D-003 -8.0291993185D-004 2.0487071448D-002 3.9631618248D-002 -5.4447284797D-002 -5.7569787161D-002 8.6006898286D-002 7.4546513437D-002 -6.8723782799D-002 4.4295532932D-003 5.5448529017D-003 -1.0284561679D-002 7.5876901238D-003 -1.4671360393D-002 -6.0966709667D-003 -8.3646109625D-005 -2.7931468622D-003 -4.0363252992D-002 -6.5346786311D-002 1.9771046505D-001 2.5417498604D-002 -8.7109536239D-002 -1.1315558513D-001 2.7562048886D-001 -1.3867143999D-003 1.2706507435D-003 2.1836532045D-004 -1.4163280539D-003 1.0271277931D-002 -2.8941053476D-003 -3.9289221279D-003 2.6481978569D-002 2.2897837348D-002 8.5109493055D-002 -2.0021631482D-001 -8.3914443262D-002 4.6168434481D-002 8.3915443255D-002 -2.7414422624D-001 -6.7779519277D-003 3.4790954834D-003 3.4999487565D-003 -8.4987038330D-003 1.4096213464D-002 -2.3144839791D-003 -7.7846182924D-003 1.3396481155D-002 -3.3218239465D-002 -6.1067166916D-002 1.5545379171D-001 1.1778167945D-001 9.8971758252D-003 -8.3671559617D-002 2.5112252917D-001 -3.0097084408D-003 3.4788587101D-003 -1.6049869532D-003 -1.5408101998D-003 8.7782970315D-003 -3.3867976200D-003 -2.6446213899D-002 1.1858183872D-002 4.2412013747D-004 3.4067564253D-002 -9.2204329427D-002 5.9425621340D-001 3.6685045577D-004 1.0604263614D-001 -3.6689106984D-001 1.5697623393D-002 -8.5661801834D-003 -1.3023778177D-002 6.8625307614D-003 -1.8018253785D-002 4.5069660152D-003 -5.3828173080D-002 -7.6035166928D-001 -1.2119741310D-002 -1.4717955517D-001 -3.1368786225D-002 5.9153845051D-002 -4.8087937920D-002 6.6312995794D-002 -4.5758018399D-002 3.7941098763D-001 -2.3653853437D-001 7.5233333329D-002 8.0582759892D-002 -1.1484282582D-002 9.7639581683D-003 8.1140524712D-003 -1.5401558209D-003 2.0601019669D-003 -7.4912990035D-003 2.3271714311D-002 -4.2030272233D-002 2.0037216192D-003 -3.5629732921D-002 2.3294236811D-002 -3.8775474451D-002 -1.4843504575D-003 1.0864125621D-001 -2.1616432442D-001 -3.1445872781D-001 -1.9197851277D-002 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-2.0759175981D-001 -2.5514688837D-001 6.5047910181D-002 -1.0469626340D-001 4.4975261655D-002 -9.1298545836D-003 6.0567747515D-002 1.2756672578D-003 3.8747109448D-002 1.4334415476D-001 -4.9945673767D-002 2.0208355384D-002 -2.8903130807D-003 -9.509331 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 3 BEGIN "OPT" "HF" "6-31G*" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE SCF_ITERS = 10.00000000 PROP VALUE SCF_CTIME = 32.85700000 PROP VALUE CORR_ENERGIES 1 BEGIN -356.9477499 END PROP VALUE QM_DIPOLE 3 BEGIN -7.4260677 -0.9594940 0.4778440 END PROP VALUE QM_QUADPOLE 6 BEGIN 97.3332463 -49.5080193 -47.8252270 -16.7794146 -1.5759482 -3.1226010 END PROP VALUE QM_OCTPOLE 10 BEGIN 150.0195316 127.9427291 -77.2223069 -200.5557303 84.1884315 -42.8215442 18.5602016 -107.1979874 -6.9661247 72.6130012 END PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1730000000 PROP VALUE BE_TIME_MIN = 0.1740000000 PROP VALUE SOLV_SM54_A = -81.59308400 PROP VALUE BE_TIME_MIN = 0.003000000000 PROP STRING PROP_KEYWORDS 2 BEGIN "POP" "MULPOP" END PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -223988.1256 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 18.7266444 1.3956189 17.1187171 4.7543697 14.0503961 5.1819495 15.5986019 1.5274924 1.5126516 18.5744389 1.4865849 1.4836016 6.3552391 3.6639169 3.6550295 3.6577553 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 19.7347511 5.0894120 19.3033168 8.0426957 9.2380631 8.9751962 11.1102046 5.3570409 5.3273210 13.0429389 5.2748847 5.2688638 3.3920765 8.7485610 8.6389661 8.6543742 END PROP VALUE CPKVOLUME = 118.7430079 PROP VALUE CPKAREA = 145.1986667 PROP VALUE OVALITY = 1.242814970 PROP VALUE WEIGHT = 110.1400000 PROP VALUE HOMO_N = 29.00000000 PROP VALUE E_HOMO = -0.4649452758 PROP VALUE E_LUMO = -0.08676047117 PROP VALUE TOT_ELECTRONEG = 0.2758528735 PROP VALUE TOT_HARDNESS = 0.1890924023 PROP STRING LogP_GC = "FAILED" PROP VALUE MO_ENERGY 136 BEGIN -15.8984288 -15.7257645 -15.7071595 -11.4980249 -11.4781425 -11.4460480 -11.4141749 -11.4101037 -1.5231244 -1.5184755 -1.3209357 -1.2473595 -1.1406890 -1.0581527 -0.9807727 -0.9737961 -0.9193547 -0.8916086 -0.8518716 -0.8228262 -0.7978050 -0.7642134 -0.7243989 -0.7163460 -0.6937089 -0.6651159 -0.5563407 -0.5332668 -0.4649453 -0.086760471 -0.022067673 0.047671083 0.056762388 0.064962571 0.088055216 0.1016103 0.1333724 0.1366951 0.1649565 0.1798928 0.1865619 0.2320367 0.2440426 0.2810857 0.3379668 0.3955869 0.4333272 0.4971694 0.5396767 0.5506215 0.5713011 0.5800431 0.5960689 0.6085887 0.6313691 0.6763417 0.7114598 0.7165342 0.7436866 0.7473614 0.7647230 0.7780205 0.8345236 0.8607739 0.8749132 0.8950541 0.9076496 0.9109070 0.9233121 0.9341028 0.9504785 0.9672978 0.9724144 0.9949006 1.0244345 1.0301875 1.0312149 1.0499618 1.0785509 1.1461372 1.2095824 1.2394125 1.3018801 1.3660133 1.4023186 1.4699584 1.4879799 1.5292404 1.5579796 1.6003304 1.6113118 1.6792459 1.6942209 1.7611553 1.8343452 1.9037895 1.9192908 1.9777320 2.0053585 2.0113514 2.0645390 2.0820508 2.0968644 2.1482061 2.2540503 2.2923843 2.3540721 2.3627344 2.4321111 2.4385439 2.4579652 2.4953461 2.5293307 2.5800925 2.5994942 2.6115987 2.6870322 2.6998440 2.7187137 2.8052654 2.8202165 2.8728535 2.8773262 2.9499717 3.0293681 3.2352098 3.2696222 3.4407584 3.9587543 4.3102652 4.3419260 4.4167563 4.4535429 4.5447163 4.6615714 4.7839147 END DIPOLE -7.4174782 -0.96163546 0.47335250 PROP VALUE DIPOLE_VEC 3 BEGIN -7.4174782 -0.9616355 0.4733525 END PROP VALUE DIPOLE_MAG = 7.494517248 PROP STRING PRINT_MUL = "PRINTED" PROP VALUE Q_MINUS_MUL = -0.8618144159 PROP VALUE Q_PLUS_MUL = 0.4721601684 MULLIKEN 0.010208673 0.28944130 0.36619396 -0.52497310 0.43030813 -0.51737637 -0.38948975 0.22438170 0.24311045 -0.22024014 0.26780921 0.28019624 -0.86181442 0.47216017 0.46478488 0.46529906 PROP VALUE MULCHARGES BYATOM BEGIN 0.010208673 0.2894413 0.3661940 -0.5249731 0.4303081 -0.5173764 -0.3894898 0.2243817 0.2431105 -0.2202401 0.2678092 0.2801962 -0.8618144 0.4721602 0.4647849 0.4652991 END PROP VALUE Q_MINUS_NAO = -0.7921098574 PROP VALUE Q_PLUS_NAO = 0.4755033101 NPA -0.18468734 0.28139280 0.66666344 -0.48890030 0.36919479 -0.61640463 -0.48865324 0.24792658 0.26523238 -0.20121442 0.25790070 0.26587441 -0.79210986 0.47550331 0.47118713 0.47109423 PROP VALUE NATCHARGES BYATOM BEGIN -0.1846873 0.2813928 0.6666634 -0.4889003 0.3691948 -0.6164046 -0.4886532 0.2479266 0.2652324 -0.2012144 0.2579007 0.2658744 -0.7921099 0.4755033 0.4711871 0.4710942 END PROP STRING PRINT_NAT = "PRINTED" PROP VALUE CHELP_INFO = 1025.501100 PROP VALUE Q1_POINTS = 88.00000000 PROP VALUE Q1_COORDS 88 3 BEGIN 6.4544412 0.1530759 0.4593186 6.2544412 0.1530759 0.4593186 6.3544412 0.2530759 0.4593186 6.3544412 0.053075900 0.4593186 6.3544412 0.1530759 0.5593186 6.3544412 0.1530759 0.3593186 6.2967062 0.0953409 0.4015836 6.4121762 0.2108109 0.4015836 6.4121762 0.0953409 0.5170536 6.2967062 0.2108109 0.5170536 8.1910692 0.7268131 1.0368205 5.3669261 -1.8268128 -0.6411294 5.1669261 -1.8268128 -0.6411294 5.2669261 -1.7268128 -0.6411294 5.2669261 -1.9268128 -0.6411294 5.2669261 -1.8        ўџџџўџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ§џџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ268128 -0.5411294 5.2669261 -1.8268128 -0.7411294 5.2091911 -1.8845478 -0.6988644 5.3246611 -1.7690778 -0.6988644 5.3246611 -1.8845478 -0.5833944 5.2091911 -1.7690778 -0.5833944 4.2455674 1.5256614 0.5165271 4.0455674 1.5256614 0.5165271 4.1455674 1.6256614 0.5165271 4.1455674 1.4256614 0.5165271 4.1455674 1.5256614 0.6165271 4.1455674 1.5256614 0.4165271 4.0878324 1.4679264 0.4587921 4.2033024 1.5833964 0.4587921 4.2033024 1.4679264 0.5742621 4.0878324 1.5833964 0.5742621 2.4088673 0.0969157 -0.3827248 2.2088673 0.0969157 -0.3827248 2.3088673 0.1969157 -0.3827248 2.3088673 -0.0030843000 -0.3827248 2.3088673 0.0969157 -0.2827248 2.3088673 0.0969157 -0.4827248 2.2511323 0.039180674 -0.4404598 2.3666023 0.1546507 -0.4404598 2.3666023 0.039180674 -0.3249898 2.2511323 0.1546507 -0.3249898 3.0928947 -2.2794658 -1.1464067 2.8928947 -2.2794658 -1.1464067 2.9928947 -2.1794658 -1.1464067 2.9928947 -2.3794658 -1.1464067 2.9928947 -2.2794658 -1.0464067 2.9928947 -2.2794658 -1.2464067 2.9351597 -2.3372008 -1.2041417 3.0506297 -2.2217308 -1.2041417 3.0506297 -2.3372008 -1.0886717 2.9351597 -2.2217308 -1.0886717 -0.2473929 1.0215837 -0.6712932 -0.4473929 1.0215837 -0.6712932 -0.3473929 1.1215837 -0.6712932 -0.3473929 0.9215837 -0.6712932 -0.3473929 1.0215837 -0.5712932 -0.3473929 1.0215837 -0.7712932 -0.4051279 0.9638487 -0.7290282 -0.2896579 1.0793187 -0.7290282 -0.2896579 0.9638487 -0.6135582 -0.4051279 1.0793187 -0.6135582 -0.8101582 1.2258202 -2.6625774 -0.4318300 2.8744795 0.2003032 -2.0836831 -0.8085374 0.5824532 -2.2836831 -0.8085374 0.5824532 -2.1836831 -0.7085374 0.5824532 -2.1836831 -0.9085374 0.5824532 -2.1836831 -0.8085374 0.6824532 -2.1836831 -0.8085374 0.4824532 -2.2414181 -0.8662724 0.5247182 -2.1259481 -0.7508024 0.5247182 -2.1259481 -0.8662724 0.6401882 -2.2414181 -0.7508024 0.6401882 -1.9194118 -0.9038976 2.6034098 -2.0475532 -2.6822803 -0.2109882 -4.7845828 0.059470000 0.1582205 -4.9845828 0.059470000 0.1582205 -4.8845828 0.1594700 0.1582205 -4.8845828 -0.040530000 0.1582205 -4.8845828 0.059470000 0.2582205 -4.8845828 0.059470000 0.058220500 -4.9423178 0.0017349741 0.1004855 -4.8268478 0.1172050 0.1004855 -4.8268478 0.0017349741 0.2159555 -4.9423178 0.1172050 0.2159555 -6.1429486 -1.1317193 0.9647739 -5.3032405 0.1534744 -1.7040647 -5.1889647 1.7954192 0.8973576 END PROP VALUE Q1_CHARGES 88 BEGIN 10.1192215 -1.5700633 10.3090250 5.8445928 -17.9864883 -5.9953185 5.4495766 -15.2085950 -1.2027774 10.0820580 0.3714789 12.4335705 3.7006293 9.1227501 8.5035578 -16.6555302 -17.6338155 4.5145749 -2.9068845 1.6011785 -3.0253225 24.7388396 9.4626944 -2.3576967 -12.8887780 -14.6229576 -3.3701555 8.6172213 -17.3236351 4.6193638 2.9870476 5.2450584 0.6863796 12.1676874 12.7216604 -14.9027949 -16.3842128 2.1131044 -0.3258754 0.4680890 -1.7417597 27.8861627 10.1648317 0.8635686 -4.3830167 -23.9028374 -10.1929079 -1.4889933 -12.0292102 1.2723859 11.9139168 10.3281528 3.6798222 8.3016771 2.4928010 -8.1782818 -16.0302679 6.0525651 -2.4125046 1.0754401 -5.5700866 0.2608780 0.1984497 -1.1887550 1.5234604 2.0432859 5.4224055 -6.2815000 -1.4619688 -5.9350230 2.2818030 0.7195730 2.3638213 0.2535975 0.2444387 14.8042417 8.8655925 -9.1367132 6.4754426 -10.7285054 -11.6508370 -6.0426155 6.7523535 -5.8516676 6.2199611 0.4075916 0.4274924 0.3932806 END PROP VALUE Q1_RMS = 1.569135523 PROP VALUE Q1_PRMS = 0.02390264609 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN -0.1587687 -1.7161682 -0.2407320 -0.3126714 0.3352158 0.6420139 -0.9772297 -0.2506509 0.1260542 0.4295749 0.3714789 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.3452917 1.8092453 -1.6103679 -0.1962279 0.6580381 0.7182365 -1.3762746 0.040772612 0.1620230 0.037587064 -0.1380561 0.3155330 -1.3693468 -0.4662303 1.3669073 -0.6280478 -0.7388595 -0.2193776 0.3708086 0.3269053 0.047336461 1.1248940 -0.8228780 -0.072629670 0.2455707 1.0104181 -1.2559888 0.041163487 0.062518215 0.0030813930 0.1039001 1.3957122 1.3481983 0.4340407 1.5292876 -0.1478511 -1.3814365 -0.3591266 -0.0013624879 0.2848557 -0.2606826 1.4225928 -0.7408577 0.8018956 0.5571578 0.4275109 -0.9846687 0.1093969 0.2032098 0.024469516 0.2608780 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1984497 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.5128977 0.2750904 0.5881092 -0.2363811 0.012737944 0.3004340 -0.3131719 -0.0905951 -0.1326134 -0.088389115 0.2535975 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2444387 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.2927472 1.6153411 -0.3190441 0.1842972 0.9733821 -0.088933166 -0.8844489 0.0045918035 -0.3344101 -0.0097276016 0.4075916 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.4274924 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.3932806 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP -0.36051247 0.30946186 0.70124646 -0.38817402 0.32346427 -0.55844766 -0.24893648 0.13263950 0.12862059 0.25805607 0.079124149 0.089302738 -0.64187970 0.39078757 0.39129997 0.39394715 PROP VALUE ESPCHARGES BYATOM BEGIN -0.3605125 0.3094619 0.7012465 -0.3881740 0.3234643 -0.5584477 -0.2489365 0.1326395 0.1286206 0.2580561 0.079124149 0.089302738 -0.6418797 0.3907876 0.3913000 0.3939471 END PROP VALUE CHELP_RMS = 3.026320020 PROP VALUE CHELP_PRMS = 3.026320020 PROP VALUE MOMENT_I_cm 3 BEGIN 0.2503003 0.036654777 0.033630417 END PROP VALUE MOMENT_I 3 BEGIN 67.3497206 459.9032827 501.2620614 END PROP VALUE TOTAL_MASS = 110.0718220 PROP VALUE PROP_TIME_MIN = 0.029 .0625926243D-002 1.6946562097D-003 -2.8987141444D-004 4.0592580918D-002 -3.5407819004D-003 3.0678185620D-002 -2.3176250125D-002 1.4511120127D-003 2.1466257071D-002 -8.2178118475D-002 6.5706841450D-002 2.7844039562D-001 1.4678856339D-001 -4.6434729462D-001 -1.0995859639D-001 3.8696689426D-001 1.8965222551LES\WAVEFUNCTION\SPARTAN04V101\WFQM.exeНUЂNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFSemi.exeНUЄNormal exit from: 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3.8405560279D-004 2.1378891260D-004 -7.7428203140D-003 1.0467728828D-002 1.0302448975D-002 7.1906785576D-005 -1.1853140066D-003 -1.5409254412D-003 -1.5549805314D-003 -3.3012522696D-004 -2.0706282285D-003 2.5413353511D-002 -1.3483758627D-001 -1.1924904725D-001 3.2617027617D-004 1.9246327626D-002 5.5614526350D-003 5.4809903569D-003 -3.0566134560D-002 -9.0854823089D-003 -2.4387582672D-002 1.3562772943D-001 1.1688658528D-001 GEOMETRY2 6 6.35563765034000 0.16072008475100 0.45078963067400 1 8.19250402791000 0.71640577675800 1.04529316014000 6 5.27353171985000 -1.77280088280000 -0.73461812698300 7 4.14304635298000 1.52117585187000 0.57365560221400 6 2.30788802305000 0.12427518831500 -0.37837150380500 7 2.99828837437000 -2.21387842669000 -1.24642045848000 6 -0.35276656910700 1.05073832729000 -0.61828984011000 1 -0.82012229318600 1.34844127699000 -2.59665732264000 1 -0.44328378572500 2.85955722463000 0.34104560141900 6 -2.17939636887000 -0.84379561307500 0.55068164501800 1 -1.91487482950000 -1.02880261496000 2.56537833642000 1 -2.03371752461000 -2.67921473250000 -0.32625044946000 7 -4.88557410024000 0.02892976108450 0.16570723974200 1 -6.13685855474000 -1.19443747959000 0.93386934678800 1 -5.30977094397000 0.18567925093200 -1.69098760456000 1 -5.19453117856000 1.73700700700000 0.96517474363300 6D-001 -1.0310002085D-002 -8.8035063074D-002 -2.0381615954D-002 1.1998485699D-002 9.1519075349D-003 3.0620956329D-001 3.4200611673D-001 4.5487404115D-001 1.1954217254D-001 -6.2365572561D-002 1.9099949762D-001 -1.6972111617D-001 -2.1954194449D-001 2.4682056360D-002 4.0793780888D-001 3.1177541633D-001 3.7323078702D-002 1.0657680668D-001 4.1248539170D-002 -4.6992327837D-001 7.6729098846D-005 -6.0380767456 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 3 BEGIN "OPT" "HF" "6-31G*" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE SCF_ITERS = 9.000000000 PROP VALUE SCF_CTIME = 28.90100000 PROP VALUE CORR_ENERGIES 1 BEGIN -356.9477475 END PROP VALUE QM_DIPOLE 3 BEGIN -7.4226877 -1.0157391 0.4400367 END PROP VALUE QM_QUADPOLE 6 BEGIN 97.4758659 -49.3836400 -48.0922260 -16.0239842 -2.5293813 -3.1534787 END PROP VALUE QM_OCTPOLE 10 BEGIN 153.0836524 128.9790095 -65.9832441 -203.1233949 73.3194751 -46.8206300 22.2150464 -106.2630224 -7.3362310 74.1443854 END PROP VALUE BE_TIME_MIN = 0.1670000000 PROP VALUE BE_TIME_MIN = 0.1700000000 PROP VALUE BE_TIME_MIN = 0.1700000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE SOLV_SM54_A = -81.58835640 PROP VALUE BE_TIME_MIN = 0.003000000000 PROP STRING PROP_KEYWORDS 2 BEGIN "POP" "MULPOP" END PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -223988.1241 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 18.7246383 1.3959167 17.1217102 4.7537696 14.0512699 5.1814979 15.5984719 1.5274286 1.5128711 18.5749452 1.4865875 1.4836032 6.3574060 3.6637282 3.6551370 3.6575344 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 19.7300830 5.0900257 19.3088978 8.0422833 9.2421916 8.9704807 11.1099784 5.3569132 5.3277612 13.0421877 5.2748898 5.2688671 3.3935548 8.7484497 8.6447085 8.6492245 END PROP VALUE CPKVOLUME = 118.7465158 PROP VALUE CPKAREA = 145.2004970 PROP VALUE OVALITY = 1.242806160 PROP VALUE WEIGHT = 110.1400000 PROP VALUE HOMO_N = 29.00000000 PROP VALUE E_HOMO = -0.4649308643 PROP VALUE E_LUMO = -0.08685784271 PROP VALUE TOT_ELECTRONEG = 0.2758943535 PROP VALUE TOT_HARDNESS = 0.1890365108 PROP STRING LogP_GC = "FAILED" PROP VALUE MO_ENERGY 136 BEGIN -15.8983955 -15.7257958 -15.7071400 -11.4979152 -11.4781900 -11.4460896 -11.4142148 -11.4101310 -1.5230927 -1.5184010 -1.3209621 -1.2473722 -1.1406420 -1.0580877 -0.9807211 -0.9737692 -0.9194140 -0.8916924 -0.8517633 -0.8227671 -0.7979567 -0.7641415 -0.7243421 -0.7163962 -0.6936844 -0.6651107 -0.5564098 -0.5332714 -0.4649309 -0.086857843 -0.022053130 0.047782721 0.056936817 0.064707949 0.087948379 0.1014547 0.1334632 0.1366030 0.1649627 0.1798370 0.1867244 0.2318780 0.2441996 0.2812554 0.3380013 0.3955042 0.4333231 0.4972264 0.5397205 0.5505346 0.5713779 0.5800257 0.5960535 0.6086384 0.6313064 0.6764099 0.7113915 0.7165095 0.7436541 0.7471967 0.7650064 0.7780819 0.8347001 0.8606002 0.8745601 0.8952101 0.9077567 0.9109294 0.9233816 0.9340287 0.9504685 0.9673618 0.9724144 0.9948884 1.0246072 1.0303387 1.0307910 1.0499063 1.0785129 1.1455083 1.2090835 1.2391789 1.3017771 1.3658069 1.4027808 1.4700801 1.4880461 1.5291559 1.5578474 1.6000152 1.6107476 1.6791352 1.6944448 1.7609122 1.8346518 1.9039606 1.9195616 1.9777553 2.0051464 2.0116935 2.0648809 2.0819836 2.0964879 2.1481754 2.2540435 2.2922939 2.3534103 2.3630066 2.4324172 2.4388667 2.4570625 2.4965989 2.5291696 2.5799414 2.5994395 2.6112833 2.6870281 2.6997671 2.7185627 2.8050056 2.8201883 2.8731490 2.8768709 2.9500531 3.0291690 3.2352893 3.2692573 3.4406709 3.9585909 4.3100644 4.3417339 4.4164836 4.4533734 4.5445511 4.6609359 4.7838161 END DIPOLE -7.4143232 -1.0177888 0.43559728 PROP VALUE DIPOLE_VEC 3 BEGIN -7.4143232 -1.0177888 0.4355973 END PROP VALUE DIPOLE_MAG = 7.496521050 PROP STRING PRINT_MUL = "PRINTED" PROP VALUE Q_MINUS_MUL = -0.8619343196 PROP VALUE Q_PLUS_MUL = 0.4721448172 MULLIKEN 0.010495846 0.28940594 0.36589699 -0.52493906 0.43038068 -0.51743448 -0.38949429 0.22436903 0.24307191 -0.22010024 0.26775883 0.28031742 -0.86193432 0.47214482 0.46480149 0.46525944 PROP VALUE MULCHARGES BYATOM BEGIN 0.010495846 0.2894059 0.3658970 -0.5249391 0.4303807 -0.5174345 -0.3894943 0.2243690 0.2430719 -0.2201002 0.2677588 0.2803174 -0.8619343 0.4721448 0.4648015 0.4652594 END PROP VALUE Q_MINUS_NAO = -0.7921807143 PROP VALUE Q_PLUS_NAO = 0.4754766946 NPA -0.18404013 0.28132752 0.66610432 -0.48896907 0.36932380 -0.61646437 -0.48873535 0.24793687 0.26523454 -0.20107826 0.25786404 0.26596388 -0.79218071 0.47547669 0.47118770 0.47104853 PROP VALUE NATCHARGES BYATOM BEGIN -0.1840401 0.2813275 0.6661043 -0.4889691 0.3693238 -0.6164644 -0.4887354 0.2479369 0.2652345 -0.2010783 0.2578640 0.2659639 -0.7921807 0.4754767 0.4711877 0.4710485 END PROP STRING PRINT_NAT = "PRINTED" PROP VALUE CHELP_INFO = 1025.501100 PROP VALUE Q1_POINTS = 88.00000000 PROP VALUE Q1_COORDS 88 3 BEGIN 6.4556377 0.1607201 0.4507896 6.2556377 0.1607201 0.4507896 6.3556377 0.2607201 0.4507896 6.3556377 0.060720100 0.4507896 6.3556377 0.1607201 0.5507896 6.3556377 0.1607201 0.3507896 6.2979027 0.1029851 0.3930546 6.4133727 0.2184551 0.3930546 6.4133727 0.1029851 0.5085246 6.2979027 0.2184551 0.5085246 8.1925040 0.7164058 1.0452932 5.3735317 -1.7728009 -0.7346181 5.1735317 -1.7728009 -0.7346181 5.2735317 -1.6728009 -0.7346181 5.2735317 -1.8728009 -0.7346181 5.2735317 -1.7728009 -0.6346181 5.2735317 -1.7728009 -0.8346181 5.2157967 -1.8305359 -0.7923531 5.3312667 -1.7150659 -0.7923531 5.3312667 -1.8305359 -0.6768831 5.2157967 -1.7150659 -0.6768831 4.2430464 1.5211759 0.5736556 4.0430464 1.5211759 0.5736556 4.1430464 1.6211759 0.5736556 4.1430464 1.4211759 0.5736556 4.1430464 1.5211759 0.6736556 4.1430464 1.5211759 0.4736556 4.0853114 1.4634409 0.5159206 4.2007814 1.5789109 0.5159206 4.2007814 1.4634409 0.6313906 4.0853114 1.5789109 0.6313906 2.4078880 0.1242752 -0.3783715 2.2078880 0.1242752 -0.3783715 2.3078880 0.2242752 -0.3783715 2.3078880 0.024275200 -0.3783715 2.3078880 0.1242752 -0.2783715 2.3078880 0.1242752 -0.4783715 2.2501530 0.066540174 -0.4361065 2.3656230 0.1820102 -0.4361065 2.3656230 0.066540174 -0.3206365 2.2501530 0.1820102 -0.3206365 3.0982884 -2.2138784 -1.2464205 2.8982884 -2.2138784 -1.2464205 2.9982884 -2.1138784 -1.2464205 2.9982884 -2.3138784 -1.2464205 2.9982884 -2.2138784 -1.1464205 2.9982884 -2.2138784 -1.3464205 2.9405534 -2.2716134 -1.3041555 3.0560234 -2.1561434 -1.3041555 3.0560234 -2.2716134 -1.1886855 2.9405534 -2.1561434 -1.1886855 -0.2527666 1.0507383 -0.6182898 -0.4527666 1.0507383 -0.6182898 -0.3527666 1.1507383 -0.6182898 -0.3527666 0.9507383 -0.6182898 -0.3527666 1.0507383 -0.5182898 -0.3527666 1.0507383 -0.7182898 -0.4105016 0.9930033 -0.6760248 -0.2950316 1.1084733 -0.6760248 -0.2950316 0.9930033 -0.5605548 -0.4105016 1.1084733 -0.5605548 -0.8201223 1.3484413 -2.5966573 -0.4432838 2.8595572 0.3410456 -2.0793964 -0.8437956 0.5506816 -2.2793964 -0.8437956 0.5506816 -2.1793964 -0.7437956 0.5506816 -2.1793964 -0.9437956 0.5506816 -2.1793964 -0.8437956 0.6506816 -2.1793964 -0.8437956 0.4506816 -2.2371314 -0.9015306 0.4929466 -2.1216614 -0.7860606 0.4929466 -2.1216614 -0.9015306 0.6084166 -2.2371314 -0.7860606 0.6084166 -1.9148748 -1.0288026 2.5653783 -2.0337175 -2.6792147 -0.3262504 -4.7855741 0.028929800 0.1657072 -4.9855741 0.028929800 0.1657072 -4.8855741 0.1289298 0.1657072 -4.8855741 -0.071070200 0.1657072 -4.8855741 0.028929800 0.2657072 -4.8855741 0.028929800 0.065707200 -4.9433091 -0.028805226 0.1079722 -4.8278391 0.086664826 0.1079722 -4.8278391 -0.028805226 0.2234422 -4.9433091 0.086664826 0.2234422 -6.1368586 -1.1944375 0.9338693 -5.3097709 0.1856793 -1.6909876 -5.1945312 1.7370070 0.9651747 END PROP VALUE Q1_CHARGES 88 BEGIN 10.4539248 -1.0547877 8.3000372 4.4694275 -16.3845316 -4.9611522 5.1581625 -14.5574577 -1.6840907 10.0928942 0.3708075 13.2373299 3.4031807 8.6677036 7.8707887 -16.5548223 -17.1097350 4.8659639 -3.3925583 1.3346829 -2.6714027 24.3463562 9.7103279 -3.1820324 -11.5354935 -14.7866285 -3.9064546 7.7370260 -15.8179925 3.7590538 3.5478137 5.9959984 0.1657950 11.5593344 12.3054745 -14.7259380 -15.8130224 2.6981359 -0.6743598 -0.032675159 -1.4205078 29.2963141 10.7921456 -2.0609333 -5.7110818 -22.6685210 -9.0757285 -1.7032391 -11.8939355 0.5296418 12.5760277 10.7558241 3.3403918 8.0802404 2.4957001 -8.1667029 -15.8083614 6.2019200 -3.0290961 0.9656151 -5.0591850 0.2591167 0.1946782 -0.1412374 2.5559854 1.3666788 5.3576295 -7.1324000 -1.9558623 -6.2378860 2.4848733 0.6532200 2.4869802 0.2643974 0.2433043 15.8813155 10.8706674 -9.2260128 5.1520447 -11.4083265 -12.5048587 -5.9659178 6.6522763 -4.7027771 4.9811537 0.4031757 0.4290132 0.3971558 END PROP VALUE Q1_RMS = 1.557294838 PROP VALUE Q1_PRMS = 0.02378898013 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN -0.1675737 -1.6959729 -0.1913024 -0.2901872 0.3681367 0.5041109 -0.8722477 -0.2394863 0.1067601 0.4235178 0.3708075 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.3488686 1.8752521 -1.5969901 -0.2712910 0.6778829 0.6737670 -1.3516499 0.037791032 0.1649365 0.057187471 -0.1280241 0.2944116 -1.3641872 -0.5072515 1.3653113 -0.6024597 -0.7628516 -0.2069381 0.3196126 0.3139310 0.058235106 1.1904522 -0.8880738 -0.2338889 0.2554847 0.9697040 -1.2251888 0.046758721 0.064017685 0.026690078 0.080690032 1.4398145 1.1998993 0.4635653 1.6096538 -0.3212530 -1.2884008 -0.3591043 -0.024955619 0.2990480 -0.2236539 1.4140808 -0.8191762 0.8758468 0.5593302 0.4173064 -0.9766366 0.0977197 0.2051627 0.043117724 0.2591167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1946782 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.5620185 0.3253272 0.5346609 -0.3041316 0.0967387 0.2706058 -0.3673445 -0.0927011 -0.1419658 -0.0926444 0.2643974 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2433043 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.2704352 1.7039005 -0.3816882 0.2188048 1.0959061 -0.1477514 -0.9481547 0.0054866077 -0.2999227 -0.039460459 0.4031757 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.4290132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.3971558 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP -0.36353916 0.31087295 0.70267155 -0.38953131 0.32407546 -0.55998871 -0.23846881 0.12953811 0.12676572 0.25226735 0.079745545 0.090040344 -0.63701868 0.39018726 0.39027844 0.39210395 PROP VALUE ESPCHARGES BYATOM BEGIN -0.3635392 0.3108730 0.7026716 -0.3895313 0.3240755 -0.5599887 -0.2384688 0.1295381 0.1267657 0.2522673 0.079745545 0.0900403 -0.6370187 0.3901873 0.3902784 0.3921039 END PROP VALUE CHELP_RMS = 3.020116418 PROP VALUE CHELP_PRMS = 3.020116418 PROP VALUE MOMENT_I_cm 3 BEGIN 0.2504849 0.036649091 0.033618104 END PROP VALUE MOMENT_I 3 BEGIN 67.3000699 459.9746370 501.4456626 END PROP VALUE TOTAL_MASS = 110.0718220 PROP VALUE PROP_TIME_MIN = 0.029 1.1846598827D-001 -3.2653407500D-001 4.1787547350D-001 2.7080608973D-002 5.8894691414D-003 -2.4290652878D-002 3.5315501390D-002 3.7683247294D-002 -1.8398141165D-002 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-1.3840469399D-003 1.7809446946D-002 5.2349599094D-003 7.2846904953D-003 -3.0479433935D-002 -9.1668894884D-003 -2.6633588602D-002 1.4205612732D-001 1.1733983808D-001 GEOMETRY2 6 6.35608686227000 0.16126124266300 0.44586294950600 1 8.19369298119000 0.71912082132600 1.03626359401000 6 5.27304296062000 -1.77570538838000 -0.73428903641400 7 4.14338956863000 1.52185349209000 0.56690668654300 6 2.30710388038000 0.12133491364200 -0.37843849923400 7 2.99627033202000 -2.21934899012000 -1.23865328324000 6 -0.35294855289800 1.04794758948000 -0.62236073233400 1 -0.82052879528600 1.33550283255000 -2.60226418477000 1 -0.44224646291300 2.86161935313000 0.32771834414600 6 -2.18009955408000 -0.84104304611200 0.55547771528000 1 -1.91361679706000 -1.01913467213000 2.57066703551000 1 -2.03583917101000 -2.67962040051000 -0.31534025400100 7 -4.88494261648000 0.03087961334540 0.16895421343500 1 -6.13652432796000 -1.19152365481000 0.93828674463100 1 -5.31004018625000 0.18783122250900 -1.68754495623000 1 -5.19280012117000 1.73902507133000 0.96875366316700 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 3 BEGIN "OPT" "HF" "6-31G*" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE SCF_ITERS = 9.000000000 PROP VALUE SCF_CTIME = 28.14000000 PROP VALUE CORR_ENERGIES 1 BEGIN -356.9477475 END PROP VALUE QM_DIPOLE 3 BEGIN -7.4239447 -1.0085412 0.4480006 END PROP VALUE QM_QUADPOLE 6 BEGIN 97.4760906 -49.4187733 -48.0573174 -16.0554325 -2.5866808 -3.1367266 END PROP VALUE QM_OCTPOLE 10 BEGIN 153.2247560 128.5867990 -66.5862550 -202.5538419 73.8568636 -46.5974370 22.1597351 -106.6273190 -7.2706086 73.9670429 END PROP VALUE BE_TIME_MIN = 0.1670000000 PROP VALUE BE_TIME_MIN = 0.1710000000 PROP VALUE BE_TIME_MIN = 0.1700000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1700000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE SOLV_SM54_A = -81.59554240 PROP VALUE BE_TIME_MIN = 0.003000000000 PROP STRING PROP_KEYWORDS 2 BEGIN "POP" "MULPOP" END PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -223988.1240 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 18.7259478 1.3961164 17.1242710 4.7546684 14.0501187 5.1804887 15.5992066 1.5276756 1.5126494 18.5736931 1.4869532 1.4839627 6.3542034 3.6636137 3.6555605 3.6567767 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 19.7311429 5.0904374 19.3128816 8.0434126 9.2390974 8.9691293 11.1116993 5.3574071 5.3273166 13.0378718 5.2756275 5.2695927 3.3915029 8.7478964 8.6448797 8.6477000 END PROP VALUE CPKVOLUME = 118.7459058 PROP VALUE CPKAREA = 145.1975952 PROP VALUE OVALITY = 1.242785578 PROP VALUE WEIGHT = 110.1400000 PROP VALUE HOMO_N = 29.00000000 PROP VALUE E_HOMO = -0.4649161864 PROP VALUE E_LUMO = -0.08688572028 PROP VALUE TOT_ELECTRONEG = 0.2759009533 PROP VALUE TOT_HARDNESS = 0.1890152331 PROP STRING LogP_GC = "FAILED" PROP VALUE MO_ENERGY 136 BEGIN -15.8984469 -15.7257744 -15.7071442 -11.4978739 -11.4781297 -11.4460627 -11.4143079 -11.4101219 -1.5230825 -1.5185304 -1.3208948 -1.2473446 -1.1406052 -1.0581031 -0.9808296 -0.9738399 -0.9194587 -0.8916401 -0.8518826 -0.8227606 -0.7978863 -0.7640816 -0.7243528 -0.7163278 -0.6936725 -0.6650369 -0.5564203 -0.5332252 -0.4649162 -0.086885720 -0.022076548 0.047743883 0.056840359 0.064740107 0.087838111 0.1015798 0.1334877 0.1366159 0.1649800 0.1799328 0.1867125 0.2319013 0.2441776 0.2812409 0.3380929 0.3954672 0.4332891 0.4973644 0.5396962 0.5506342 0.5714059 0.5799327 0.5960966 0.6087369 0.6313135 0.6762583 0.7113658 0.7164987 0.7436125 0.7472520 0.7651684 0.7780385 0.8348414 0.8604408 0.8743170 0.8952574 0.9076753 0.9108655 0.9233470 0.9340911 0.9505249 0.9673574 0.9723004 0.9948706 1.0246286 1.0302295 1.0305952 1.0499064 1.0783638 1.1454959 1.2092769 1.2392724 1.3017239 1.3655709 1.4029320 1.4702291 1.4880025 1.5291499 1.5578520 1.6000827 1.6107572 1.6790974 1.6944028 1.7611067 1.8344473 1.9043144 1.9196797 1.9777978 2.0053315 2.0118754 2.0649328 2.0820147 2.0966741 2.1481743 2.2542461 2.2919826 2.3535185 2.3630118 2.4324802 2.4388119 2.4568220 2.4964306 2.5292652 2.5801210 2.5991183 2.6112414 2.6871203 2.6999181 2.7185119 2.8048386 2.8202732 2.8731963 2.8766977 2.9501125 3.0290667 3.2350482 3.2690692 3.4404661 3.9587948 4.3100563 4.3416237 4.4161678 4.4533821 4.5445974 4.6607054 4.7838181 END DIPOLE -7.4155843 -1.0105752 0.44355649 PROP VALUE DIPOLE_VEC 3 BEGIN -7.4155843 -1.0105752 0.4435565 END PROP VALUE DIPOLE_MAG = 7.497259155 PROP STRING PRINT_MUL = "PRINTED" PROP VALUE Q_MINUS_MUL = -0.8616735855 PROP VALUE Q_PLUS_MUL = 0.4721645726 MULLIKEN 0.010664938 0.28943590 0.36556293 -0.52512342 0.43050391 -0.51727772 -0.38951802 0.22438105 0.24308853 -0.22036146 0.26778354 0.28027352 -0.86167359 0.47216457 0.46486514 0.46523026 PROP VALUE MULCHARGES BYATOM BEGIN 0.010664938 0.2894359 0.3655629 -0.5251234 0.4305039 -0.5172777 -0.3895180 0.2243810 0.2430885 -0.2203615 0.2677835 0.2802735 -0.8616736 0.4721646 0.4648651 0.4652303 END PROP VALUE Q_MINUS_NAO = -0.7919639776 PROP VALUE Q_PLUS_NAO = 0.4754919959 NPA -0.18363552 0.28133662 0.66569796 -0.48910583 0.36936824 -0.61642137 -0.48867340 0.24794395 0.26522524 -0.20138121 0.25791810 0.26594504 -0.79196398 0.47549200 0.47122778 0.47102647 PROP VALUE NATCHARGES BYATOM BEGIN -0.1836355 0.2813366 0.6656980 -0.4891058 0.3693682 -0.6164214 -0.4886734 0.2479439 0.2652252 -0.2013812 0.2579181 0.2659450 -0.7919640 0.4754920 0.4712278 0.4710265 END PROP STRING PRINT_NAT = "PRINTED" PROP VALUE CHELP_INFO = 1025.501100 PROP VALUE Q1_POINTS = 88.00000000 PROP VALUE Q1_COORDS 88 3 BEGIN 6.4560869 0.1612612 0.4458629 6.2560869 0.1612612 0.4458629 6.3560869 0.2612612 0.4458629 6.3560869 0.061261200 0.4458629 6.3560869 0.1612612 0.5458629 6.3560869 0.1612612 0.3458629 6.2983519 0.1035262 0.3881279 6.4138219 0.2189962 0.3881279 6.4138219 0.1035262 0.5035979 6.2983519 0.2189962 0.5035979 8.1936930 0.7191208 1.0362636 5.3730430 -1.7757054 -0.7342890 5.1730430 -1.7757054 -0.7342890 5.2730430 -1.6757054 -0.7342890 5.2730430 -1.8757054 -0.7342890 5.2730430 -1.7757054 -0.6342890 5.2730430 -1.7757054 -0.8342890 5.2153080 -1.8334404 -0.7920240 5.3307780 -1.7179704 -0.7920240 5.3307780 -1.8334404 -0.6765540 5.2153080 -1.7179704 -0.6765540 4.2433896 1.5218535 0.5669067 4.0433896 1.5218535 0.5669067 4.1433896 1.6218535 0.5669067 4.1433896 1.4218535 0.5669067 4.1433896 1.5218535 0.6669067 4.1433896 1.5218535 0.4669067 4.0856546 1.4641185 0.5091717 4.2011246 1.5795885 0.5091717 4.2011246 1.4641185 0.6246417 4.0856546 1.5795885 0.6246417 2.4071039 0.1213349 -0.3784385 2.2071039 0.1213349 -0.3784385 2.3071039 0.2213349 -0.3784385 2.3071039 0.021334900 -0.3784385 2.3071039 0.1213349 -0.2784385 2.3071039 0.1213349 -0.4784385 2.2493689 0.063599874 -0.4361735 2.3648389 0.1790699 -0.4361735 2.3648389 0.063599874 -0.3207035 2.2493689 0.1790699 -0.3207035 3.0962703 -2.2193490 -1.2386533 2.8962703 -2.2193490 -1.2386533 2.9962703 -2.1193490 -1.2386533 2.9962703 -2.3193490 -1.2386533 2.9962703 -2.2193490 -1.1386533 2.9962703 -2.2193490 -1.3386533 2.9385353 -2.2770840 -1.2963883 3.0540053 -2.1616140 -1.2963883 3.0540053 -2.2770840 -1.1809183 2.9385353 -2.1616140 -1.1809183 -0.2529486 1.0479476 -0.6223607 -0.4529486 1.0479476 -0.6223607 -0.3529486 1.1479476 -0.6223607 -0.3529486 0.9479476 -0.6223607 -0.3529486 1.0479476 -0.5223607 -0.3529486 1.0479476 -0.7223607 -0.4106836 0.9902126 -0.6800957 -0.2952136 1.1056826 -0.6800957 -0.2952136 0.9902126 -0.5646257 -0.4106836 1.1056826 -0.5646257 -0.8205288 1.3355028 -2.6022642 -0.4422465 2.8616194 0.3277183 -2.0800996 -0.8410430 0.5554777 -2.2800996 -0.8410430 0.5554777 -2.1800996 -0.7410430 0.5554777 -2.1800996 -0.9410430 0.5554777 -2.1800996 -0.8410430 0.6554777 -2.1800996 -0.8410430 0.4554777 -2.2378346 -0.8987780 0.4977427 -2.1223646 -0.7833080 0.4977427 -2.1223646 -0.8987780 0.6132127 -2.2378346 -0.7833080 0.6132127 -1.9136168 -1.0191347 2.5706670 -2.0358392 -2.6796204 -0.3153403 -4.7849426 0.030879600 0.1689542 -4.9849426 0.030879600 0.1689542 -4.8849426 0.1308796 0.1689542 -4.8849426 -0.069120400 0.1689542 -4.8849426 0.030879600 0.2689542 -4.8849426 0.030879600 0.068954200 -4.9426776 -0.026855426 0.1112192 -4.8272076 0.088614626 0.1112192 -4.8272076 -0.026855426 0.2266892 -4.9426776 0.088614626 0.2266892 -6.1365243 -1.1915237 0.9382867 -5.3100402 0.1878312 -1.6875450 -5.1928001 1.7390251 0.9687537 END PROP VALUE Q1_CHARGES 88 BEGIN 10.2456532 -1.1327049 8.2506702 4.3852080 -16.1455198 -4.7990472 5.1633364 -14.4741022 -1.6397272 9.9783793 0.3712712 12.9815380 3.3718242 8.8087380 7.8736698 -16.4930776 -17.0445229 4.8033943 -3.3712023 1.5339243 -2.8160088 24.1855030 9.5356183 -3.1735190 -11.6052750 -14.5267741 -3.7596288 7.7604356 -15.7788128 3.7547465 3.4729912 5.8917473 0.2068292 11.5976548 12.3223888 -14.6673498 -15.8511655 2.5910442 -0.5602198 0.024122038 -1.4990068 29.2297974 10.9218190 -1.9940019 -5.3439977 -22.7971323 -9.4402164 -1.8465716 -11.5178931 0.3436992 12.5321030 10.7278245 3.2922424 7.9793999 2.5324099 -8.0351941 -15.8059019 6.1357380 -2.9892604 0.9206966 -4.9642676 0.2592025 0.1902936 -0.1776182 2.5285131 1.3054744 5.3988074 -7.1236871 -1.8885171 -6.2185702 2.4406767 0.6474605 2.5170221 0.2651331 0.2425300 15.6896365 10.7170843 -9.2226242 4.8644045 -11.0690338 -12.1988169 -5.8382397 6.5605808 -4.5972823 4.8242582 0.4036422 0.4280473 0.3973066 END PROP VALUE Q1_RMS = 1.559206323 PROP VALUE Q1_PRMS = 0.02381404143 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN -0.1678542 -1.6943179 -0.1942854 -0.2939249 0.3568415 0.4989724 -0.8558139 -0.2373523 0.1078453 0.4203298 0.3712712 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.3517231 1.8809801 -1.6000175 -0.2581089 0.6665169 0.6797921 -1.3463090 0.036502039 0.1684320 0.051434709 -0.1347150 0.3105931 -1.3523223 -0.4993207 1.3516408 -0.6050640 -0.7465767 -0.2050323 0.3203488 0.3127706 0.056044459 1.2058416 -0.8700250 -0.2135246 0.2527667 0.9717648 -1.2245315 0.047145359 0.062862010 0.021895431 0.087605487 1.4453234 1.2206627 0.4556382 1.6121471 -0.3037977 -1.3083494 -0.3528835 -0.033850140 0.2939732 -0.2063127 1.4142396 -0.8180598 0.9198442 0.5563428 0.4148040 -0.9711468 0.0966930 0.2018565 0.043572518 0.2592025 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1902936 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.5704385 0.3084915 0.5045763 -0.3118186 0.0942678 0.2699030 -0.3641708 -0.0933622 -0.1415932 -0.0913088 0.2651331 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2425300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.2700326 1.7005307 -0.3784143 0.2144337 1.0817639 -0.1594322 -0.9223318 0.0066617548 -0.2934438 -0.040038954 0.4036422 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.4280473 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.3973066 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP -0.36149718 0.31034628 0.70134722 -0.39012467 0.32427021 -0.55978284 -0.23897961 0.12954012 0.12696991 0.25257198 0.079716415 0.089994493 -0.63698373 0.39017137 0.39042123 0.39201880 PROP VALUE ESPCHARGES BYATOM BEGIN -0.3614972 0.3103463 0.7013472 -0.3901247 0.3242702 -0.5597828 -0.2389796 0.1295401 0.1269699 0.2525720 0.079716415 0.089994493 -0.6369837 0.3901714 0.3904212 0.3920188 END PROP VALUE CHELP_RMS = 3.020271350 PROP VALUE CHELP_PRMS = 3.020271350 PROP VALUE MOMENT_I_cm 3 BEGIN 0.2505444 0.036650455 0.033619722 END PROP VALUE MOMENT_I 3 BEGIN 67.2840972 459.9575125 501.4215178 END PROP VALUE TOTAL_MASS = 110.0718220 PROP VALUE PROP_TIME_MIN = 0.029 НUЂNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFSemi.exeНUЄNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFProp.exeНUЎNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFStrt.exeНUNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFMech.exeНSЌNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTAN04V101\WFQM.exeНUЂNormal exit from: C:\PROGRAM FILES\WAVEFUNCTION\SPARTANSpartan '04 Mechanics Program: (PC/x86) Release 121 Adjusted 6 (out of 48) low frequency modes Reason for exit: Successful completion QmMm CPU Time : 000:00:00.1 QmMm Wall Time: 000:00:00.1 Spartan '04 Quantum Mechanics Program: (PC/x86) Release 121 Job type: Geometry optimization. Method: RHF Basis set: 6-31G(D) Number of shells: 48 Number of basis functions: 136 SCF model: A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation Optimization: Step Energy Max Grad. Max Dist. 1 -356.9402130 0.045130 0.141398 2 -356.9461763 0.017421 0.107598 3 -356.9473927 0.009529 0.159612 4 -356.9474046 0.004544 0.118253 5 -356.9474339 0.007862 0.086050 6 -356.9477243 0.001290 0.037803 7 -356.9477281 0.000907 0.026098 8 -356.9477425 0.000445 0.019165 9 -356.9477453 0.000389 0.024569 10 -356.9477480 0.000129 0.025883 11 -356.9477475 0.000147 0.017099 Reason for exit: Sucessful completion Quantum Mechanics Program CPU Time : 000:19:17.4 Quantum Mechanics Program Wall Time: 000:10:37.6 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 -81.588 Memory Used: 665.23 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 000:00:00.2 Semi-Empirical Program Wall Time: 000:00:00.2 Spartan '04 Properties Program: (PC/x86) Release 121 Dipole moment: X = -7.414323 Y = -1.017789 Z = 0.435597 Total Dipole: 7.496521 Debye Mulliken Population Analysis AO atom type Occupancy -- ---- ---- --------- 1 C1 S 1.996406 2 C1 S 0.668980 3 C1 PX 0.756448 4 C1 PY 0.636994 5 C1 PZ 0.619084 6 C1 S 0.438293 7 C1 PX 0.216062 8 C1 PY 0.181743 9 C1 PZ 0.391147 10 C1 DXX 0.049538 11 C1 DYY 0.009001 12 C1 DZZ -0.010066 13 C1 DXY 0.016320 14 C1 DXZ 0.009987 15 C1 DYZ 0.009568 16 H2 S 0.510704 17 H2 S 0.199891 18 C2 S 1.997205 19 C2 S 0.758727 20 C2 PX 0.671585 21 C2 PY 0.383628 22 C2 PZ 0.732155 23 C2 S 0.444082 24 C2 PX 0.072690 25 C2 PY 0.133692 26 C2 PZ 0.371665 27 C2 DXX 0.027215 28 C2 DYY 0.001793 29 C2 DZZ -0.008228 30 C2 DXY 0.021173 31 C2 DXZ 0.018681 32 C2 DYZ 0.008040 33 N1 S 1.996239 34 N1 S 0.798584 35 N1 PX 0.715443 36 N1 PY 0.889946 37 N1 PZ 0.728325 38 N1 S 0.960375 39 N1 PX 0.275294 40 N1 PY 0.562766 41 N1 PZ 0.556877 42 N1 DXX 0.012750 43 N1 DYY -0.003276 44 N1 DZZ -0.007639 45 N1 DXY 0.019983 46 N1 DXZ 0.010389 47 N1 DYZ 0.008882 48 C3 S 1.996391 49 C3 S 0.664660 50 C3 PX 0.708441 51 C3 PY 0.643731 52 C3 PZ 0.617809 53 C3 S 0.311628 54 C3 PX 0.100497 55 C3 PY 0.082344 56 C3 PZ 0.335859 57 C3 DXX 0.037279 58 C3 DYY 0.023567 59 C3 DZZ -0.009524 60 C3 DXY 0.028268 61 C3 DXZ 0.012863 62 C3 DYZ 0.015807 63 N2 S 1.996108 64 N2 S 0.780842 65 N2 PX 0.793148 66 N2 PY 0.824939 67 N2 PZ 0.773252 68 N2 S 0.943506 69 N2 PX 0.348039 70 N2 PY 0.455291 71 N2 PZ 0.557404 72 N2 DXX 0.013787 73 N2 DYY 0.009579 74 N2 DZZ -0.008477 75 N2 DXY 0.008222 76 N2 DXZ 0.012236 77 N2 DYZ 0.009558 78 C4 S 1.996880 79 C4 S 0.633152 80 C4 PX 0.672618 81 C4 PY 0.691650 82 C4 PZ 0.708699 83 C4 S 0.611732 84 C4 PX 0.261260 85 C4 PY 0.330482 86 C4 PZ 0.402151 87 C4 DXX 0.013505 88 C4 DYY 0.016720 89 C4 DZZ 0.022440 90 C4 DXY 0.010414 91 C4 DXZ 0.007988 92 C4 DYZ 0.009804 93 H3 S 0.521081 94 H3 S 0.254550 95 H4 S 0.517439 96 H4 S 0.239489 97 C5 S 1.996822 98 C5 S 0.644899 99 C5 PX 0.510830 100 C5 PY 0.733094 101 C5 PZ 0.756241 102 C5 S 0.621797 103 C5 PX 0.110876 104 C5 PY 0.342462 105 C5 PZ 0.413369 106 C5 DXX 0.014009 107 C5 DYY 0.022271 108 C5 DZZ 0.028632 109 C5 DXY 0.010606 110 C5 DXZ 0.005210 111 C5 DYZ 0.008982 112 H1 S 0.521355 113 H1 S 0.210886 114 H5 S 0.518892 115 H5 S 0.200791 116 N4 S 1.995379 117 N4 S 0.768041 118 N4 PX 0.849647 119 N4 PY 0.845373 120 N4 PZ 0.845730 121 N4 S 0.808260 122 N4 PX 0.532075 123 N4 PY 0.559753 124 N4 PZ 0.558521 125 N4 DXX 0.018263 126 N4 DYY 0.026728 127 N4 DZZ 0.028907 128 N4 DXY 0.010742 129 N4 DXZ 0.007746 130 N4 DYZ 0.006771 131 H6 S 0.473800 132 H6 S 0.054055 133 H7 S 0.475369 134 H7 S 0.059830 135 H8 S 0.475479 136 H8 S 0.059261 Atom Occupancy Charge ------ ----------- ----------- C1 5.989504 0.010496 H2 0.710594 0.289406 C2 5.634103 0.365897 N1 7.524939 -0.524939 C3 5.569619 0.430381 N2 7.517434 -0.517434 C4 6.389494 -0.389494 H3 0.775631 0.224369 H4 0.756928 0.243072 C5 6.220100 -0.220100 H1 0.732241 0.267759 H5 0.719683 0.280317 N4 7.861934 -0.861934 H6 0.527855 0.472145 H7 0.535199 0.464801 H8 0.534741 0.465259 Total Charge = 1.00 Dipole : x = -6.8476, y = 0.0356, z = 1.0062 = 6.9212 debye Natural Atomic Orbital Populations Nao Atom Type Basis Occupancy --- ------ ------- ----- --------- 1 C1 S MIN 1.998793 2 C1 S MIN 0.976450 3 C1 S RYD 0.002801 4 C1 S RYD 0.000064 5 C1 PX MIN 1.126322 6 C1 PX RYD 0.005000 7 C1 PY MIN 0.965179 8 C1 PY RYD 0.008255 9 C1 PZ MIN 1.086504 10 C1 PZ RYD 0.004180 11 C1 DXY RYD 0.001944 12 C1 DXZ RYD 0.001944 13 C1 DYZ RYD 0.001360 14 C1 DXX-YY RYD 0.003167 15 C1 D3ZZ-RR RYD 0.002075 16 H2 S MIN 0.718226 17 H2 S RYD 0.000446 18 C2 S MIN 1.998625 19 C2 S MIN 0.942148 20 C2 S RYD 0.001739 21 C2 S RYD 0.000112 22 C2 PX MIN 0.760250 23 C2 PX RYD 0.007804 24 C2 PY MIN 0.511657 25 C2 PY RYD 0.004423 26 C2 PZ MIN 1.091304 27 C2 PZ RYD 0.004619 28 C2 DXY RYD 0.003098 29 C2 DXZ RYD 0.002696 30 C2 DYZ RYD 0.001257 31 C2 DXX-YY RYD 0.001992 32 C2 D3ZZ-RR RYD 0.002172 33 N1 S MIN 1.999428 34 N1 S MIN 1.404048 35 N1 S RYD 0.000113 36 N1 S RYD 0.000021 37 N1 PX MIN 1.164821 38 N1 PX RYD 0.002375 39 N1 PY MIN 1.570581 40 N1 PY RYD 0.003394 41 N1 PZ MIN 1.326333 42 N1 PZ RYD 0.001362 43 N1 DXY RYD 0.004611 44 N1 DXZ RYD 0.001540 45 N1 DYZ RYD 0.004625 46 N1 DXX-YY RYD 0.002381 47 N1 D3ZZ-RR RYD 0.003336 48 C3 S MIN 1.999252 49 C3 S MIN 0.787909 50 C3 S RYD 0.005043 51 C3 S RYD 0.000167 52 C3 PX MIN 0.954757 53 C3 PX RYD 0.005730 54 C3 PY MIN 0.847068 55 C3 PY RYD 0.014725 56 C3 PZ MIN 0.996508 57 C3 PZ RYD 0.008060 58 C3 DXY RYD 0.002833 59 C3 DXZ RYD 0.001592 60 C3 DYZ RYD 0.001954 61 C3 DXX-YY RYD 0.003062 62 C3 D3ZZ-RR RYD 0.002017 63 N2 S MIN 1.999204 64 N2 S MIN 1.418797 65 N2 S RYD 0.001054 66 N2 S RYD 0.000025 67 N2 PX MIN 1.335111 68 N2 PX RYD 0.004234 69 N2 PY MIN 1.440005 70 N2 PY RYD 0.002724 71 N2 PZ MIN 1.391698 72 N2 PZ RYD 0.002623 73 N2 DXY RYD 0.003700 74 N2 DXZ RYD 0.003284 75 N2 DYZ RYD 0.004577 76 N2 DXX-YY RYD 0.005304 77 N2 D3ZZ-RR RYD 0.004123 78 C4 S MIN 1.999224 79 C4 S MIN 1.038861 80 C4 S RYD 0.001222 81 C4 S RYD 0.000032 82 C4 PX MIN 1.052689 83 C4 PX RYD 0.003646 84 C4 PY MIN 1.156582 85 C4 PY RYD 0.003751 86 C4 PZ MIN 1.220725 87 C4 PZ RYD 0.004539 88 C4 DXY RYD 0.001404 89 C4 DXZ RYD 0.000963 90 C4 DYZ RYD 0.001690 91 C4 DXX-YY RYD 0.001297 92 C4 D3ZZ-RR RYD 0.002110 93 H3 S MIN 0.750695 94 H3 S RYD 0.001368 95 H4 S MIN 0.733580 96 H4 S RYD 0.001186 97 C5 S MIN 1.999323 98 C5 S MIN 1.054719 99 C5 S RYD 0.001445 100 C5 S RYD 0.000038 101 C5 PX MIN 0.731402 102 C5 PX RYD 0.003499 103 C5 PY MIN 1.159395 104 C5 PY RYD 0.002048 105 C5 PZ MIN 1.236719 106 C5 PZ RYD 0.003827 107 C5 DXY RYD 0.001286 108 C5 DXZ RYD 0.000467 109 C5 DYZ RYD 0.001672 110 C5 DXX-YY RYD 0.002268 111 C5 D3ZZ-RR RYD 0.002967 112 H1 S MIN 0.741028 113 H1 S RYD 0.001108 114 H5 S MIN 0.732810 115 H5 S RYD 0.001226 116 N4 S MIN 1.999680 117 N4 S MIN 1.391325 118 N4 S RYD 0.000573 119 N4 S RYD 0.000011 120 N4 PX MIN 1.430704 121 N4 PX RYD 0.001529 122 N4 PY MIN 1.476613 123 N4 PY RYD 0.000902 124 N4 PZ MIN 1.481473 125 N4 PZ RYD 0.000888 126 N4 DXY RYD 0.001805 127 N4 DXZ RYD 0.001085 128 N4 DYZ RYD 0.001419 129 N4 DXX-YY RYD 0.001706 130 N4 D3ZZ-RR RYD 0.002467 131 H6 S MIN 0.523643 132 H6 S RYD 0.000880 133 H7 S MIN 0.527653 134 H7 S RYD 0.001160 135 H8 S MIN 0.527851 136 H8 S RYD 0.001101 Total MIN occupancy: 57.777676 Total RYD occupancy: 0.222324 Total occupancy: 58.000000 Natural Atomic Populations and Charges Atom Occupancy Charge ------ ----------- ----------- C1 6.184040 -0.184040 H2 0.718672 0.281328 C2 5.333896 0.666104 N1 7.488969 -0.488969 C3 5.630676 0.369324 N2 7.616464 -0.616464 C4 6.488735 -0.488735 H3 0.752063 0.247937 H4 0.734765 0.265235 C5 6.201078 -0.201078 H1 0.742136 0.257864 H5 0.734036 0.265964 N4 7.792181 -0.792181 H6 0.524523 0.475477 H7 0.528812 0.471188 H8 0.528951 0.471049 Total Charge = 1.00 Dipole : x = -7.9173, y = -0.6509, z = 0.6439 = 7.9700 debye Q-minus(NAO) = -0.7922 Q-plus(NAO) = 0.4755 Electrostatic Charges and Quadrapoles Atom Charge ------ ------------- 1 C1 ... Q0 : -0.167574 ... Qx : -1.695973 ... Qy : -0.191302 ... Qz : -0.290187 ... Qxx: 0.368137 ... Qyy: 0.504111 ... Qzz: -0.872248 ... Qxy: -0.239486 ... Qxz: 0.106760 ... Qyz: 0.423518 11 H2 0.370808 12 C2 ... Q0 : -0.348869 ... Qx : 1.875252 ... Qy : -1.596990 ... Qz : -0.271291 ... Qxx: 0.677883 ... Qyy: 0.673767 ... Qzz: -1.351650 ... Qxy: 0.037791 ... Qxz: 0.164936 ... Qyz: 0.057187 22 N1 ... Q0 : -0.128024 ... Qx : 0.294412 ... Qy : -1.364187 ... Qz : -0.507251 ... Qxx: 1.365311 ... Qyy: -0.602460 ... Qzz: -0.762852 ... Qxy: -0.206938 ... Qxz: 0.319613 ... Qyz: 0.313931 32 C3 ... Q0 : 0.058235 ... Qx : 1.190452 ... Qy : -0.888074 ... Qz : -0.233889 ... Qxx: 0.255485 ... Qyy: 0.969704 ... Qzz: -1.225189 ... Qxy: 0.046759 ... Qxz: 0.064018 ... Qyz: 0.026690 42 N2 ... Q0 : 0.080690 ... Qx : 1.439814 ... Qy : 1.199899 ... Qz : 0.463565 ... Qxx: 1.609654 ... Qyy: -0.321253 ... Qzz: -1.288401 ... Qxy: -0.359104 ... Qxz: -0.024956 ... Qyz: 0.299048 52 C4 ... Q0 : -0.223654 ... Qx : 1.414081 ... Qy : -0.819176 ... Qz : 0.875847 ... Qxx: 0.559330 ... Qyy: 0.417306 ... Qzz: -0.976637 ... Qxy: 0.097720 ... Qxz: 0.205163 ... Qyz: 0.043118 62 H3 0.259117 63 H4 0.194678 64 C5 ... Q0 : -0.562019 ... Qx : 0.325327 ... Qy : 0.534661 ... Qz : -0.304132 ... Qxx: 0.096739 ... Qyy: 0.270606 ... Qzz: -0.367344 ... Qxy: -0.092701 ... Qxz: -0.141966 ... Qyz: -0.092644 74 H1 0.264397 75 H5 0.243304 76 N4 ... Q0 : -0.270435 ... Qx : 1.703901 ... Qy : -0.381688 ... Qz : 0.218805 ... Qxx: 1.095906 ... Qyy: -0.147751 ... Qzz: -0.948155 ... Qxy: 0.005487 ... Qxz: -0.299923 ... Qyz: -0.039460 86 H6 0.403176 87 H7 0.429013 88 H8 0.397156 RMS fit: 1.557295 %RMS fit: 2.378898 Total Charge = 1.00 Dipole : x = -7.4585, y = -0.9843, z = 0.4168 = 7.5347 debye Electrostatic Charges Atom Charge ------ ------------- 1 C1 -0.363539 2 H2 0.310873 3 C2 0.702672 4 N1 -0.389531 5 C3 0.324075 6 N2 -0.559989 7 C4 -0.238469 8 H3 0.129538 9 H4 0.126766 10 C5 0.252267 11 H1 0.079746 12 H5 0.090040 13 N4 -0.637019 14 H6 0.390187 15 H7 0.390278 16 H8 0.392104 RMS fit: 3.020116 %RMS fit: 4.812291 Total Charge = 1.00 Dipole : x = -7.5182, y = -0.9515, z = 0.3622 = 7.5869 debye Reason for exit: Successful completion Properties Program CPU Time : 000:00:01.7 Properties Program Wall Time: 000:00:01.7 џџџџџџџџџџџџўџџџuџџџџџџџџџџџџўџџџQ џџџџџџџџџџџџўџџџ;@џџџџџџџџџџџџўџџџЇџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ§џџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ 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 Љ 1995 - 2003 ---------------------------------------------------- Spartan 'O4 Quantum Mechanics Module 121 Windows PC (Intel x86) -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment M001 $end $molecule 1 1 6 3.0685059661 0.25181157731 -1.4042589038 1 3.8777374051 0.62492390831 -1.9703793908 6 2.9155377761 -0.58049737569 -0.34455952381 7 1.7095041291 0.51036042131 -1.6000458208 6 1.0168786941 -0.15071876069 -0.66442569481 7 1.8397026791 -0.88401372369 0.20714787419 6 -0.46206724887 -0.16631302469 -0.53340168181 1 -0.85304427788 -1.1423348627 -0.80318876281 1 -0.84867719188 0.57592629831 -1.2206045328 6 -0.82218225188 0.16634795731 0.91825407519 1 -0.55313416587 1.1767846093 1.1805502862 1 -0.37451724287 -0.53691091869 1.6013622612 7 -2.3633338509 0.058091202313 1.1236376702 1 -2.6136846849 0.26792782231 2.0873822312 1 -2.6848067089 -0.88295145369 0.90691804519 1 -2.8524190259 0.71156632331 0.51561186819 $end $rem JOBTYPE OPT TIDY_SYM TRUE EXCHANGE HF BASIS 6-31G(d) 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 128 MB Processing $rem in the input. ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 6-31G(d) ... USE_SP_DERIV 2 ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Total Memory Limit in MB = 128 Mega-Array Size in MB = 31 ##################################################### # Entering fldman.exe on Wed Dec 20 00:19:07 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 basis functions ##################################################### # Entering gesman.exe on Wed Dec 20 00:19:07 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.67E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 00:19:08 2006 # ##################################################### 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 -360.4299741987 7.68E-002 2 -356.7844060077 7.11E-003 3 -356.9070722102 3.73E-003 4 -356.9351273095 1.17E-003 5 -356.9391153649 4.88E-004 6 -356.9399132063 1.62E-004 7 -356.9401258136 7.76E-005 8 -356.9401931546 3.74E-005 9 -356.9402093700 1.57E-005 10 -356.9402120433 6.89E-006 11 -356.9402126882 3.10E-006 12 -356.9402128658 1.95E-006 13 -356.9402129599 1.42E-006 14 -356.9402130564 9.04E-007 15 -356.9402131061 5.03E-007 16 -356.9402130737 2.33E-007 17 -356.9402130392 9.39E-008 Convergence criterion met --------------------------------------- SCF time: CPU 59.58 s wall 59996.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 00:20:09 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C -0.006332 2 H 0.283909 3 C 0.381173 4 N -0.510929 5 C 0.424488 6 N -0.526301 7 C -0.389404 8 H 0.228969 9 H 0.247649 10 C -0.213437 11 H 0.270054 12 H 0.284309 13 N -0.876830 14 H 0.471927 15 H 0.465135 16 H 0.465618 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.5041 Y -1.4725 Z 0.3465 Tot 7.6550 Quadrupole Moments (Debye-Ang) XX 2.9523 XY -6.5065 YY -44.4527 XZ -1.0351 YZ -0.9122 ZZ -44.7673 Traceless Quadrupole Moments (Debye-Ang) QXX 95.1246 QYY -47.0903 QZZ -48.0343 QXY -19.5194 QXZ -3.1052 QYZ -2.7366 Octapole Moments (Debye-Ang^2) XXX -109.0022 XXY -18.7701 XYY -40.8289 YYY 8.6704 XXZ 8.5374 XYZ 1.6023 YYZ 3.5034 XZZ -46.8510 YZZ 5.5005 ZZZ 8.8928 Traceless Octapole Moments (Debye-Ang^2) XXX 135.1056 YYY 171.4487 ZZZ -55.0104 XXY -267.7534 XXZ 65.2598 XYY -22.3868 XYZ 24.0350 XZZ -12.7188 YYZ -10.2494 YZZ 96.3047 Hexadecapole Moments (Debye-Ang^3) XXXX -672.7225 XXXY -20.0685 XXYY -210.4898 XYYY 3.1482 YYYY -182.8536 XXXZ 27.8783 XXYZ 6.2880 XYYZ -3.7192 YYYZ -13.6057 XXZZ -222.4984 XYZZ 8.9939 YYZZ -48.0359 XZZZ 19.4393 YZZZ -18.1876 ZZZZ -89.1387 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 11717.2263 XXXY -1750.5020 XXXZ 965.2958 XXYY -4615.3639 XXYZ 1040.0041 XXZZ -7101.8624 XYYY 687.2455 XYYZ -1044.4955 XYZZ 1063.2565 XZZZ 79.1997 YYYY 3363.6406 YYYZ -289.2997 YYZZ 1251.7233 YZZZ -750.7044 ZZZZ 5850.1391 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 00:20:09 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 00:20:09 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 0.0225955 -0.0003663 0.0026492 H 2 -0.0057155 -0.0018787 -0.0017231 C 3 0.0232273 -0.0405968 -0.0093797 N 4 -0.0007285 0.0238170 0.0102237 C 5 -0.0570456 0.0248959 -0.0012463 N 6 0.0123844 -0.0049191 -0.0001037 C 7 0.0046706 0.0052878 -0.0033035 H 8 0.0008523 -0.0011911 0.0004033 H 9 0.0007974 -0.0011853 0.0006330 C 10 0.0112761 -0.0102803 0.0057649 H 11 0.0011134 0.0009739 -0.0006100 H 12 0.0017845 0.0008555 -0.0009495 N 13 -0.0147642 0.0040720 -0.0020578 H 14 -0.0022534 -0.0055593 0.0031805 H 15 0.0008365 -0.0000033 -0.0070803 H 16 0.0009693 0.0060782 0.0035994 E(HF) = -356.9402130 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.0 Fast HF Program Wall Time: 000:00:10.0 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0225955 -0.0057155 0.0232273 -0.0007285 -0.0570456 0.0123844 2 -0.0003663 -0.0018787 -0.0405968 0.0238170 0.0248959 -0.0049191 3 0.0026492 -0.0017231 -0.0093797 0.0102237 -0.0012463 -0.0001037 7 8 9 10 11 12 1 0.0046706 0.0008523 0.0007974 0.0112761 0.0011134 0.0017845 2 0.0052878 -0.0011911 -0.0011853 -0.0102803 0.0009739 0.0008555 3 -0.0033035 0.0004033 0.0006330 0.0057649 -0.0006100 -0.0009495 13 14 15 16 1 -0.0147642 -0.0022534 0.0008365 0.0009693 2 0.0040720 -0.0055593 -0.0000033 0.0060782 3 -0.0020578 0.0031805 -0.0070803 0.0035994 Max gradient component = 5.705E-002 RMS gradient = 1.314E-002 Gradient time: CPU 10.40 s wall 10425.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 00:20:20 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 00:20:21 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 00:20:21 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.44E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 00:20:22 2006 # ##################################################### 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 -357.0451353913 3.70E-003 2 -356.9448364918 6.18E-004 3 -356.9458730292 2.84E-004 4 -356.9460927204 8.31E-005 5 -356.9461547538 3.92E-005 6 -356.9461697238 1.92E-005 7 -356.9461747429 9.33E-006 8 -356.9461757286 4.57E-006 9 -356.9461760040 2.51E-006 10 -356.9461761627 1.63E-006 11 -356.9461762362 1.08E-006 12 -356.9461762816 5.19E-007 13 -356.9461762734 2.20E-007 14 -356.9461762696 7.14E-008 Convergence criterion met --------------------------------------- SCF time: CPU 49.30 s wall 49631.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 00:21:12 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.012302 2 H 0.289186 3 C 0.356564 4 N -0.523253 5 C 0.421120 6 N -0.503172 7 C -0.384055 8 H 0.222172 9 H 0.242402 10 C -0.226695 11 H 0.266209 12 H 0.280482 13 N -0.855106 14 H 0.471789 15 H 0.464576 16 H 0.465478 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4719 Y -1.3078 Z 0.3297 Tot 7.5926 Quadrupole Moments (Debye-Ang) XX 2.9920 XY -5.4039 YY -44.7175 XZ -0.8561 YZ -0.9358 ZZ -44.6403 Traceless Quadrupole Moments (Debye-Ang) QXX 95.3418 QYY -47.7867 QZZ -47.5552 QXY -16.2117 QXZ -2.5682 QYZ -2.8073 Octapole Moments (Debye-Ang^2) XXX -108.5284 XXY -15.0759 XYY -41.2845 YYY 9.0567 XXZ 8.6476 XYZ 1.3794 YYZ 3.5963 XZZ -45.3692 YZZ 5.1971 ZZZ 8.9575 Traceless Octapole Moments (Debye-Ang^2) XXX 128.7128 YYY 143.2501 ZZZ -56.4502 XXY -223.6725 XXZ 66.1101 XYY -33.7209 XYZ 20.6913 XZZ -4.9919 YYZ -9.6599 YZZ 80.4224 Hexadecapole Moments (Debye-Ang^3) XXXX -647.0129 XXXY -9.7765 XXYY -209.6603 XYYY 3.0464 YYYY -175.0124 XXXZ 31.2904 XXYZ 5.3453 XYYZ -2.9971 YYYZ -14.1079 XXZZ -216.5827 XYZZ 7.7998 YYZZ -46.7370 XZZZ 19.3737 YZZZ -18.3224 ZZZZ -90.1696 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 11933.2853 XXXY -1074.6689 XXXZ 1140.4797 XXYY -5018.8123 XXYZ 962.6975 XXZZ -6914.4730 XYYY 271.7312 XYYZ -1029.7052 XYZZ 802.9378 XZZZ -110.7745 YYYY 3727.1791 YYYZ -277.0138 YYZZ 1291.6332 YZZZ -685.6836 ZZZZ 5622.8398 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 00:21:13 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 00:21:13 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 0.0002653 0.0130772 0.0061853 H 2 0.0000124 0.0004234 -0.0001693 C 3 -0.0308244 -0.0046610 -0.0066809 N 4 0.0083855 -0.0086189 -0.0017519 C 5 0.0133135 -0.0133307 -0.0032567 N 6 0.0095338 0.0170429 0.0078102 C 7 -0.0019082 -0.0023456 -0.0008075 H 8 0.0002175 -0.0003168 -0.0004646 H 9 0.0008969 -0.0001473 -0.0001139 C 10 -0.0061381 0.0018225 -0.0018756 H 11 -0.0001094 0.0005197 -0.0004776 H 12 -0.0009412 0.0003428 -0.0002178 N 13 0.0074517 -0.0022807 0.0022712 H 14 0.0001000 0.0005180 -0.0007688 H 15 -0.0000449 -0.0005277 0.0010266 H 16 -0.0002104 -0.0015178 -0.0007088 E(HF) = -356.9461763 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.3 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0002653 0.0000124 -0.0308244 0.0083855 0.0133135 0.0095338 2 0.0130772 0.0004234 -0.0046610 -0.0086189 -0.0133307 0.0170429 3 0.0061853 -0.0001693 -0.0066809 -0.0017519 -0.0032567 0.0078102 7 8 9 10 11 12 1 -0.0019082 0.0002175 0.0008969 -0.0061381 -0.0001094 -0.0009412 2 -0.0023456 -0.0003168 -0.0001473 0.0018225 0.0005197 0.0003428 3 -0.0008075 -0.0004646 -0.0001139 -0.0018756 -0.0004776 -0.0002178 13 14 15 16 1 0.0074517 0.0001000 -0.0000449 -0.0002104 2 -0.0022807 0.0005180 -0.0005277 -0.0015178 3 0.0022712 -0.0007688 0.0010266 -0.0007088 Max gradient component = 3.082E-002 RMS gradient = 6.937E-003 Gradient time: CPU 10.61 s wall 10645.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 00:21:24 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 00:21:24 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 00:21:25 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.54E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 00:21:25 2006 # ##################################################### 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 -356.9158583916 3.03E-003 2 -356.9463426505 4.44E-004 3 -356.9471024350 2.01E-004 4 -356.9472536125 9.58E-005 5 -356.9473201412 4.63E-005 6 -356.9473456635 3.15E-005 7 -356.9473719469 1.99E-005 8 -356.9473859341 1.18E-005 9 -356.9473914021 6.05E-006 10 -356.9473926085 2.50E-006 11 -356.9473927517 1.10E-006 12 -356.9473927771 4.36E-007 13 -356.9473927793 1.91E-007 14 -356.9473927254 8.16E-008 Convergence criterion met --------------------------------------- SCF time: CPU 49.55 s wall 49951.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 00:22:16 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.003920 2 H 0.286840 3 C 0.366674 4 N -0.515283 5 C 0.424941 6 N -0.514433 7 C -0.389460 8 H 0.225049 9 H 0.243676 10 C -0.219719 11 H 0.267931 12 H 0.280918 13 N -0.862469 14 H 0.471937 15 H 0.464763 16 H 0.464715 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4727 Y -1.0546 Z 0.4085 Tot 7.5578 Quadrupole Moments (Debye-Ang) XX 3.2521 XY -5.3512 YY -44.9610 XZ -0.9195 YZ -1.1064 ZZ -44.6718 Traceless Quadrupole Moments (Debye-Ang) QXX 96.1369 QYY -48.5022 QZZ -47.6347 QXY -16.0536 QXZ -2.7585 QYZ -3.3191 Octapole Moments (Debye-Ang^2) XXX -108.8043 XXY -13.3707 XYY -41.7857 YYY 10.9498 XXZ 9.4788 XYZ 1.4255 YYZ 4.1419 XZZ -45.8574 YZZ 5.8026 ZZZ 10.0989 Traceless Octapole Moments (Debye-Ang^2) XXX 135.9627 YYY 133.8117 ZZZ -61.9926 XXY -210.7061 XXZ 71.0235 XYY -37.4438 XYZ 21.3818 XZZ -8.5189 YYZ -9.0309 YZZ 76.8943 Hexadecapole Moments (Debye-Ang^3) XXXX -657.2684 XXXY -8.8316 XXYY -210.7847 XYYY 7.1895 YYYY -174.8349 XXXZ 32.8720 XXYZ 5.3990 XYYZ -1.5936 YYYZ -16.7431 XXZZ -218.4372 XYZZ 9.1288 YYZZ -47.4467 XZZZ 22.5771 YZZZ -20.8482 ZZZZ -95.0864 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 11846.2008 XXXY -1264.2187 XXXZ 1028.0663 XXYY -4980.6260 XXYZ 1037.0595 XXZZ -6865.5747 XYYY 417.9977 XYYZ -975.1602 XYZZ 846.2210 XZZZ -52.9060 YYYY 3693.5641 YYYZ -347.5445 YYZZ 1287.0619 YZZZ -689.5150 ZZZZ 5578.5128 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 00:22:16 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 00:22:17 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 -0.0082530 -0.0039164 -0.0014809 H 2 0.0007616 0.0010630 -0.0004551 C 3 -0.0039913 -0.0000788 -0.0015541 N 4 -0.0022095 -0.0061776 -0.0024412 C 5 0.0038377 0.0062265 0.0025416 N 6 0.0102497 0.0017276 0.0036295 C 7 -0.0008922 -0.0014064 0.0008380 H 8 -0.0002768 0.0005526 -0.0002677 H 9 -0.0010468 0.0004680 -0.0003409 C 10 0.0021044 0.0015376 -0.0003007 H 11 0.0001443 -0.0001013 0.0000330 H 12 0.0004225 0.0003943 0.0000192 N 13 -0.0009348 -0.0012198 -0.0005878 H 14 0.0002839 0.0008255 -0.0001144 H 15 -0.0001417 0.0004647 0.0007661 H 16 -0.0000578 -0.0003595 -0.0002845 E(HF) = -356.9473927 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0082530 0.0007616 -0.0039913 -0.0022095 0.0038377 0.0102497 2 -0.0039164 0.0010630 -0.0000788 -0.0061776 0.0062265 0.0017276 3 -0.0014809 -0.0004551 -0.0015541 -0.0024412 0.0025416 0.0036295 7 8 9 10 11 12 1 -0.0008922 -0.0002768 -0.0010468 0.0021044 0.0001443 0.0004225 2 -0.0014064 0.0005526 0.0004680 0.0015376 -0.0001013 0.0003943 3 0.0008380 -0.0002677 -0.0003409 -0.0003007 0.0000330 0.0000192 13 14 15 16 1 -0.0009348 0.0002839 -0.0001417 -0.0000578 2 -0.0012198 0.0008255 0.0004647 -0.0003595 3 -0.0005878 -0.0001144 0.0007661 -0.0002845 Max gradient component = 1.025E-002 RMS gradient = 2.713E-003 Gradient time: CPU 10.58 s wall 10595.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 00:22:27 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 00:22:28 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 00:22:28 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 00:22:29 2006 # ##################################################### 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 -356.9205975130 3.27E-003 2 -356.9461362547 4.18E-004 3 -356.9470501913 1.61E-004 4 -356.9472286481 8.85E-005 5 -356.9472950407 4.85E-005 6 -356.9473303312 3.66E-005 7 -356.9473752231 2.25E-005 8 -356.9473984992 1.17E-005 9 -356.9474035498 5.54E-006 10 -356.9474043864 2.32E-006 11 -356.9474045292 1.16E-006 12 -356.9474045477 6.01E-007 13 -356.9474045419 2.67E-007 14 -356.9474045285 1.05E-007 15 -356.9474046121 2.91E-008 Convergence criterion met --------------------------------------- SCF time: CPU 51.80 s wall 52155.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 00:23:22 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.007227 2 H 0.287747 3 C 0.368770 4 N -0.518726 5 C 0.427447 6 N -0.518220 7 C -0.388117 8 H 0.223752 9 H 0.243212 10 C -0.219262 11 H 0.267338 12 H 0.280873 13 N -0.863460 14 H 0.471866 15 H 0.464760 16 H 0.464794 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4145 Y -1.1722 Z 0.4701 Tot 7.5213 Quadrupole Moments (Debye-Ang) XX 3.5740 XY -5.7413 YY -44.9273 XZ -0.7051 YZ -0.9855 ZZ -44.6489 Traceless Quadrupole Moments (Debye-Ang) QXX 96.7241 QYY -48.7796 QZZ -47.9445 QXY -17.2239 QXZ -2.1154 QYZ -2.9566 Octapole Moments (Debye-Ang^2) XXX -107.6504 XXY -14.4412 XYY -41.4043 YYY 10.6295 XXZ 9.7476 XYZ 1.5419 YYZ 4.2020 XZZ -45.9694 YZZ 5.8417 ZZZ 9.8229 Traceless Octapole Moments (Debye-Ang^2) XXX 140.4610 YYY 141.1730 ZZZ -66.6088 XXY -222.7081 XXZ 74.8960 XYY -35.9920 XYZ 23.1279 XZZ -14.4690 YYZ -8.2873 YZZ 81.5351 Hexadecapole Moments (Debye-Ang^3) XXXX -654.8262 XXXY -12.7358 XXYY -210.5489 XYYY 5.0576 YYYY -181.0571 XXXZ 33.5930 XXYZ 6.1552 XYYZ -1.4438 YYYZ -14.4659 XXZZ -218.7523 XYZZ 8.6755 YYZZ -47.3393 XZZZ 21.6307 YZZZ -18.6413 ZZZZ -88.9729 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 11911.4849 XXXY -1382.1384 XXXZ 1107.1691 XXYY -4895.9585 XXYZ 1040.9593 XXZZ -7015.5264 XYYY 486.1660 XYYZ -958.2939 XYZZ 895.9725 XZZZ -148.8752 YYYY 3590.8521 YYYZ -334.9414 YYZZ 1305.1064 YZZZ -706.0179 ZZZZ 5710.4200 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 00:23:22 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 00:23:22 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 -0.0058444 0.0021371 -0.0014772 H 2 0.0002072 0.0000813 0.0013601 C 3 0.0027633 -0.0075376 -0.0009678 N 4 0.0024859 0.0017232 -0.0010794 C 5 -0.0028559 0.0023468 0.0017525 N 6 0.0034392 0.0001078 -0.0008803 C 7 0.0002150 -0.0000585 0.0000053 H 8 0.0005168 0.0003836 0.0004275 H 9 -0.0010544 0.0002873 0.0004100 C 10 0.0021351 0.0005078 0.0007735 H 11 -0.0000233 -0.0003041 0.0002260 H 12 0.0004515 0.0001070 -0.0000851 N 13 -0.0024984 -0.0003437 -0.0007705 H 14 0.0000950 0.0003657 0.0000029 H 15 -0.0000928 0.0002258 0.0003141 H 16 0.0000603 -0.0000295 -0.0000118 E(HF) = -356.9474046 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.1 Fast HF Program Wall Time: 000:00:10.1 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0058444 0.0002072 0.0027633 0.0024859 -0.0028559 0.0034392 2 0.0021371 0.0000813 -0.0075376 0.0017232 0.0023468 0.0001078 3 -0.0014772 0.0013601 -0.0009678 -0.0010794 0.0017525 -0.0008803 7 8 9 10 11 12 1 0.0002150 0.0005168 -0.0010544 0.0021351 -0.0000233 0.0004515 2 -0.0000585 0.0003836 0.0002873 0.0005078 -0.0003041 0.0001070 3 0.0000053 0.0004275 0.0004100 0.0007735 0.0002260 -0.0000851 13 14 15 16 1 -0.0024984 0.0000950 -0.0000928 0.0000603 2 -0.0003437 0.0003657 0.0002258 -0.0000295 3 -0.0007705 0.0000029 0.0003141 -0.0000118 Max gradient component = 7.538E-003 RMS gradient = 1.842E-003 Gradient time: CPU 10.54 s wall 10535.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 00:23:33 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 00:23:34 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 00:23:34 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.52E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 00:23:34 2006 # ##################################################### 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 -356.9220498471 2.35E-003 2 -356.9468616269 3.14E-004 3 -356.9473330283 1.44E-004 4 -356.9474048857 7.34E-005 5 -356.9474280605 2.47E-005 6 -356.9474313613 1.00E-005 7 -356.9474327742 5.56E-006 8 -356.9474334192 3.23E-006 9 -356.9474337196 2.04E-006 10 -356.9474338625 1.16E-006 11 -356.9474339042 6.32E-007 12 -356.9474339090 2.59E-007 13 -356.9474338969 1.04E-007 14 -356.9474338598 4.59E-008 Convergence criterion met --------------------------------------- SCF time: CPU 47.41 s wall 47939.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 00:24:23 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.012089 2 H 0.290367 3 C 0.365453 4 N -0.527486 5 C 0.427408 6 N -0.515965 7 C -0.388649 8 H 0.223521 9 H 0.245185 10 C -0.220689 11 H 0.267627 12 H 0.281303 13 N -0.862748 14 H 0.472058 15 H 0.464581 16 H 0.465945 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4418 Y -1.0758 Z 0.3088 Tot 7.5255 Quadrupole Moments (Debye-Ang) XX 3.8633 XY -5.2473 YY -45.0571 XZ -0.9580 YZ -1.0032 ZZ -44.7976 Traceless Quadrupole Moments (Debye-Ang) QXX 97.5813 QYY -49.1798 QZZ -48.4015 QXY -15.7419 QXZ -2.8740 QYZ -3.0097 Octapole Moments (Debye-Ang^2) XXX -106.1519 XXY -13.2032 XYY -42.2102 YYY 10.8550 XXZ 7.9798 XYZ 1.5145 YYZ 3.9485 XZZ -46.1532 YZZ 5.5951 ZZZ 9.3478 Traceless Octapole Moments (Debye-Ang^2) XXX 158.3588 YYY 133.6032 ZZZ -51.2681 XXY -207.7888 XXZ 55.8686 XYY -49.6072 XYZ 22.7174 XZZ -18.7516 YYZ -4.6005 YZZ 74.1856 Hexadecapole Moments (Debye-Ang^3) XXXX -647.4331 XXXY -7.8467 XXYY -213.1732 XYYY 5.6623 YYYY -177.1209 XXXZ 30.4007 XXYZ 6.1821 XYYZ -1.8089 YYYZ -16.1925 XXZZ -221.1371 XYZZ 8.0796 YYZZ -47.3294 XZZZ 21.9696 YZZZ -20.3715 ZZZZ -92.2640 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12455.5581 XXXY -1089.1852 XXXZ 916.8117 XXYY -5232.9766 XXYZ 1099.2804 XXZZ -7222.5815 XYYY 329.2549 XYYZ -948.3599 XYZZ 759.9303 XZZZ 31.5482 YYYY 3867.5500 YYYZ -349.7486 YYZZ 1365.4266 YZZZ -749.5318 ZZZZ 5857.1548 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 00:24:23 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 00:24:24 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 0.0121266 0.0047541 0.0046838 H 2 -0.0006735 -0.0003245 -0.0010838 C 3 -0.0043104 -0.0052671 -0.0033628 N 4 0.0027026 0.0067885 0.0053023 C 5 -0.0083861 -0.0021074 -0.0037935 N 6 -0.0017099 -0.0026869 -0.0007978 C 7 0.0007218 0.0018401 -0.0012322 H 8 -0.0003133 -0.0005511 0.0001999 H 9 0.0011004 -0.0002952 0.0001165 C 10 0.0000917 -0.0027308 -0.0006293 H 11 -0.0001976 0.0003676 -0.0000795 H 12 0.0000787 -0.0005886 0.0002624 N 13 -0.0013199 0.0018780 0.0012865 H 14 -0.0002631 -0.0011345 0.0000167 H 15 0.0003686 -0.0006365 -0.0011563 H 16 -0.0000166 0.0006943 0.0002669 E(HF) = -356.9474339 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.1 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0121266 -0.0006735 -0.0043104 0.0027026 -0.0083861 -0.0017099 2 0.0047541 -0.0003245 -0.0052671 0.0067885 -0.0021074 -0.0026869 3 0.0046838 -0.0010838 -0.0033628 0.0053023 -0.0037935 -0.0007978 7 8 9 10 11 12 1 0.0007218 -0.0003133 0.0011004 0.0000917 -0.0001976 0.0000787 2 0.0018401 -0.0005511 -0.0002952 -0.0027308 0.0003676 -0.0005886 3 -0.0012322 0.0001999 0.0001165 -0.0006293 -0.0000795 0.0002624 13 14 15 16 1 -0.0013199 -0.0002631 0.0003686 -0.0000166 2 0.0018780 -0.0011345 -0.0006365 0.0006943 3 0.0012865 0.0000167 -0.0011563 0.0002669 Max gradient component = 1.213E-002 RMS gradient = 3.091E-003 Gradient time: CPU 10.52 s wall 10555.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 00:24:34 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 00:24:35 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 00:24:35 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.50E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 00:24:36 2006 # ##################################################### 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 -356.9655228940 1.10E-003 2 -356.9475298239 1.87E-004 3 -356.9476741532 8.65E-005 4 -356.9476998079 4.60E-005 5 -356.9477117849 1.83E-005 6 -356.9477159969 1.29E-005 7 -356.9477209994 7.99E-006 8 -356.9477234331 4.53E-006 9 -356.9477241883 1.97E-006 10 -356.9477243051 8.47E-007 11 -356.9477242994 3.47E-007 12 -356.9477243025 1.42E-007 13 -356.9477242864 6.61E-008 Convergence criterion met --------------------------------------- SCF time: CPU 44.70 s wall 45014.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 00:25:22 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.011169 2 H 0.289351 3 C 0.363897 4 N -0.525416 5 C 0.430576 6 N -0.515920 7 C -0.389523 8 H 0.224408 9 H 0.243032 10 C -0.221471 11 H 0.267925 12 H 0.279972 13 N -0.860512 14 H 0.472222 15 H 0.465056 16 H 0.465235 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4343 Y -1.0144 Z 0.4578 Tot 7.5171 Quadrupole Moments (Debye-Ang) XX 3.7486 XY -5.3208 YY -45.1308 XZ -0.8155 YZ -1.0580 ZZ -44.6531 Traceless Quadrupole Moments (Debye-Ang) QXX 97.2811 QYY -49.3572 QZZ -47.9239 QXY -15.9625 QXZ -2.4464 QYZ -3.1740 Octapole Moments (Debye-Ang^2) XXX -106.8008 XXY -12.6612 XYY -42.0368 YYY 11.1414 XXZ 10.0011 XYZ 1.4517 YYZ 4.2570 XZZ -45.9211 YZZ 5.8118 ZZZ 9.8758 Traceless Octapole Moments (Debye-Ang^2) XXX 150.8163 YYY 128.4930 ZZZ -69.0687 XXY -202.7941 XXZ 77.6148 XYY -46.2753 XYZ 21.7756 XZZ -14.5409 YYZ -8.5461 YZZ 74.3011 Hexadecapole Moments (Debye-Ang^3) XXXX -650.6796 XXXY -8.8979 XXYY -212.0493 XYYY 6.1722 YYYY -177.0905 XXXZ 33.8775 XXYZ 5.9098 XYYZ -1.2738 YYYZ -16.0785 XXZZ -218.7426 XYZZ 8.4810 YYZZ -47.2569 XZZZ 21.9496 YZZZ -20.1680 ZZZZ -92.6330 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12122.5739 XXXY -1193.2713 XXXZ 1102.2403 XXYY -5126.6580 XXYZ 1073.0618 XXZZ -6995.9159 XYYY 389.0987 XYYZ -952.0484 XYZZ 804.1726 XZZZ -150.1918 YYYY 3792.6972 YYYZ -330.6541 YYZZ 1333.9608 YZZZ -742.4077 ZZZZ 5661.9551 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 00:25:22 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 00:25:22 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 0.0005297 0.0008372 0.0004795 H 2 -0.0001691 -0.0001384 0.0001013 C 3 -0.0019698 -0.0000897 -0.0007265 N 4 -0.0002689 -0.0010776 -0.0006355 C 5 0.0012908 -0.0008458 0.0000196 N 6 0.0002513 0.0017963 0.0010220 C 7 0.0000923 -0.0000585 0.0001257 H 8 -0.0000658 -0.0001546 -0.0001618 H 9 0.0002874 -0.0001576 -0.0002177 C 10 -0.0013701 0.0005893 0.0005810 H 11 0.0001366 -0.0000924 -0.0000455 H 12 -0.0002260 0.0002326 -0.0002856 N 13 0.0014945 -0.0008587 -0.0005981 H 14 -0.0000131 0.0000166 0.0001538 H 15 -0.0001449 0.0000559 0.0000369 H 16 0.0001451 -0.0000546 0.0001508 E(HF) = -356.9477243 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0005297 -0.0001691 -0.0019698 -0.0002689 0.0012908 0.0002513 2 0.0008372 -0.0001384 -0.0000897 -0.0010776 -0.0008458 0.0017963 3 0.0004795 0.0001013 -0.0007265 -0.0006355 0.0000196 0.0010220 7 8 9 10 11 12 1 0.0000923 -0.0000658 0.0002874 -0.0013701 0.0001366 -0.0002260 2 -0.0000585 -0.0001546 -0.0001576 0.0005893 -0.0000924 0.0002326 3 0.0001257 -0.0001618 -0.0002177 0.0005810 -0.0000455 -0.0002856 13 14 15 16 1 0.0014945 -0.0000131 -0.0001449 0.0001451 2 -0.0008587 0.0000166 0.0000559 -0.0000546 3 -0.0005981 0.0001538 0.0000369 0.0001508 Max gradient component = 1.970E-003 RMS gradient = 6.532E-004 Gradient time: CPU 10.55 s wall 10565.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 00:25:33 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 00:25:33 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 00:25:34 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 00:25:34 2006 # ##################################################### 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 -356.9461078596 6.13E-004 2 -356.9476571952 9.24E-005 3 -356.9477013756 3.64E-005 4 -356.9477125618 2.33E-005 5 -356.9477179945 1.37E-005 6 -356.9477228374 9.88E-006 7 -356.9477269349 4.89E-006 8 -356.9477278592 2.32E-006 9 -356.9477279794 1.11E-006 10 -356.9477280144 5.08E-007 11 -356.9477280280 2.30E-007 12 -356.9477280339 1.04E-007 13 -356.9477280717 4.51E-008 Convergence criterion met --------------------------------------- SCF time: CPU 43.65 s wall 44083.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 00:26:19 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010307 2 H 0.289087 3 C 0.366027 4 N -0.523776 5 C 0.429885 6 N -0.517279 7 C -0.389460 8 H 0.223896 9 H 0.243295 10 C -0.219584 11 H 0.267582 12 H 0.280516 13 N -0.862377 14 H 0.472093 15 H 0.464554 16 H 0.465235 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4088 Y -1.0314 Z 0.4030 Tot 7.4911 Quadrupole Moments (Debye-Ang) XX 3.8639 XY -5.3751 YY -45.0668 XZ -0.8998 YZ -1.0319 ZZ -44.7053 Traceless Quadrupole Moments (Debye-Ang) QXX 97.4999 QYY -49.2922 QZZ -48.2077 QXY -16.1254 QXZ -2.6995 QYZ -3.0956 Octapole Moments (Debye-Ang^2) XXX -106.4098 XXY -12.7548 XYY -41.8935 YYY 11.3293 XXZ 8.9753 XYZ 1.5055 YYZ 4.1516 XZZ -46.0201 YZZ 5.8882 ZZZ 9.6040 Traceless Octapole Moments (Debye-Ang^2) XXX 152.7637 YYY 129.7746 ZZZ -60.5184 XXY -204.7098 XXZ 66.4370 XYY -45.4322 XYZ 22.5819 XZZ -17.3315 YYZ -5.9186 YZZ 74.9352 Hexadecapole Moments (Debye-Ang^3) XXXX -649.2541 XXXY -8.7176 XXYY -211.6317 XYYY 6.5149 YYYY -178.0750 XXXZ 31.1912 XXYZ 6.2022 XYYZ -1.3545 YYYZ -15.8700 XXZZ -219.7761 XYZZ 8.4353 YYZZ -47.2474 XZZZ 21.8381 YZZZ -19.9939 ZZZZ -91.4628 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12202.9724 XXXY -1195.8138 XXXZ 949.7141 XXYY -5085.3966 XXYZ 1081.2509 XXZZ -7117.5759 XYYY 403.6000 XYYZ -917.3481 XYZZ 792.2138 XZZZ -32.3660 YYYY 3743.0726 YYYZ -376.3012 YYZZ 1342.3240 YZZZ -704.9496 ZZZZ 5775.2519 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 00:26:20 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 00:26:20 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 -0.0025096 0.0003000 -0.0005061 H 2 0.0002247 0.0002302 -0.0002138 C 3 0.0011669 -0.0006791 0.0002320 N 4 0.0005947 -0.0006778 0.0004009 C 5 0.0006539 0.0000408 -0.0001648 N 6 -0.0001160 0.0003953 0.0002120 C 7 -0.0000571 -0.0002304 -0.0001370 H 8 0.0000494 0.0002065 0.0001126 H 9 -0.0002453 0.0001285 0.0001452 C 10 0.0008743 -0.0000798 -0.0004104 H 11 -0.0001800 0.0000888 0.0000161 H 12 0.0001939 -0.0000232 0.0001295 N 13 -0.0006648 0.0001650 0.0004018 H 14 0.0000226 0.0001176 -0.0001635 H 15 0.0000959 0.0000542 0.0001103 H 16 -0.0001033 -0.0000367 -0.0001647 E(HF) = -356.9477281 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0025096 0.0002247 0.0011669 0.0005947 0.0006539 -0.0001160 2 0.0003000 0.0002302 -0.0006791 -0.0006778 0.0000408 0.0003953 3 -0.0005061 -0.0002138 0.0002320 0.0004009 -0.0001648 0.0002120 7 8 9 10 11 12 1 -0.0000571 0.0000494 -0.0002453 0.0008743 -0.0001800 0.0001939 2 -0.0002304 0.0002065 0.0001285 -0.0000798 0.0000888 -0.0000232 3 -0.0001370 0.0001126 0.0001452 -0.0004104 0.0000161 0.0001295 13 14 15 16 1 -0.0006648 0.0000226 0.0000959 -0.0001033 2 0.0001650 0.0001176 0.0000542 -0.0000367 3 0.0004018 -0.0001635 0.0001103 -0.0001647 Max gradient component = 2.510E-003 RMS gradient = 5.065E-004 Gradient time: CPU 10.54 s wall 10535.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 00:26:31 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 00:26:31 2006 # ###########################################џџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ§џџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ########## Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 00:26:32 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.50E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 00:26:32 2006 # ##################################################### 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 -356.9442575514 4.07E-004 2 -356.9477096321 6.13E-005 3 -356.9477296818 2.38E-005 4 -356.9477350866 1.43E-005 5 -356.9477376466 9.76E-006 6 -356.9477397327 7.32E-006 7 -356.9477419779 3.31E-006 8 -356.9477424050 1.56E-006 9 -356.9477424456 6.15E-007 10 -356.9477424448 2.87E-007 11 -356.9477424408 1.28E-007 12 -356.9477424555 5.82E-008 Convergence criterion met --------------------------------------- SCF time: CPU 40.25 s wall 40548.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 00:27:13 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010644 2 H 0.289424 3 C 0.365722 4 N -0.524864 5 C 0.430126 6 N -0.517438 7 C -0.389501 8 H 0.224295 9 H 0.243322 10 C -0.219980 11 H 0.267722 12 H 0.280498 13 N -0.862163 14 H 0.472112 15 H 0.464756 16 H 0.465327 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4285 Y -1.0235 Z 0.4463 Tot 7.5119 Quadrupole Moments (Debye-Ang) XX 3.8005 XY -5.3444 YY -45.1185 XZ -0.8025 YZ -1.0510 ZZ -44.6830 Traceless Quadrupole Moments (Debye-Ang) QXX 97.4024 QYY -49.3543 QZZ -48.0481 QXY -16.0331 QXZ -2.4074 QYZ -3.1531 Octapole Moments (Debye-Ang^2) XXX -106.7283 XXY -12.7953 XYY -42.0940 YYY 11.1835 XXZ 9.7539 XYZ 1.4719 YYZ 4.2944 XZZ -45.9670 YZZ 5.8445 ZZZ 9.9632 Traceless Octapole Moments (Debye-Ang^2) XXX 152.1793 YYY 129.6584 ZZZ -66.6560 XXY -204.6280 XXZ 74.2743 XYY -47.0421 XYZ 22.0781 XZZ -15.1372 YYZ -7.6183 YZZ 74.9696 Hexadecapole Moments (Debye-Ang^3) XXXX -650.9576 XXXY -9.1538 XXYY -212.2947 XYYY 6.3052 YYYY -177.6226 XXXZ 33.8159 XXYZ 6.0388 XYYZ -1.1438 YYYZ -16.0967 XXZZ -219.3377 XYZZ 8.5254 YYZZ -47.3293 XZZZ 22.4134 YZZZ -20.1918 ZZZZ -92.3976 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12172.4427 XXXY -1216.6030 XXXZ 1071.8201 XXYY -5130.0989 XXYZ 1084.9464 XXZZ -7042.3438 XYYY 406.5923 XYYZ -946.3782 XYZZ 810.0107 XZZZ -125.4419 YYYY 3791.7114 YYYZ -337.5500 YYZZ 1338.3875 YZZZ -747.3964 ZZZZ 5703.9564 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 00:27:14 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 00:27:14 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 0.0002349 -0.0000714 0.0002265 H 2 -0.0000008 -0.0000934 0.0001693 C 3 0.0000510 -0.0000299 -0.0001814 N 4 0.0003313 0.0005908 -0.0003320 C 5 -0.0005686 0.0000872 0.0001850 N 6 0.0001138 -0.0004611 -0.0002270 C 7 -0.0000553 -0.0000133 0.0001331 H 8 0.0000053 0.0000160 0.0000332 H 9 -0.0000312 0.0000347 0.0000702 C 10 0.0003312 -0.0002482 -0.0002218 H 11 -0.0000195 0.0000183 0.0000047 H 12 0.0001081 -0.0000954 0.0000936 N 13 -0.0005096 0.0003517 0.0001256 H 14 0.0000142 -0.0000431 -0.0000381 H 15 0.0000470 -0.0000526 -0.0000129 H 16 -0.0000519 0.0000096 -0.0000280 E(HF) = -356.9477425 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0002349 -0.0000008 0.0000510 0.0003313 -0.0005686 0.0001138 2 -0.0000714 -0.0000934 -0.0000299 0.0005908 0.0000872 -0.0004611 3 0.0002265 0.0001693 -0.0001814 -0.0003320 0.0001850 -0.0002270 7 8 9 10 11 12 1 -0.0000553 0.0000053 -0.0000312 0.0003312 -0.0000195 0.0001081 2 -0.0000133 0.0000160 0.0000347 -0.0002482 0.0000183 -0.0000954 3 0.0001331 0.0000332 0.0000702 -0.0002218 0.0000047 0.0000936 13 14 15 16 1 -0.0005096 0.0000142 0.0000470 -0.0000519 2 0.0003517 -0.0000431 -0.0000526 0.0000096 3 0.0001256 -0.0000381 -0.0000129 -0.0000280 Max gradient component = 5.908E-004 RMS gradient = 2.086E-004 Gradient time: CPU 10.54 s wall 10555.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 00:27:25 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 00:27:25 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 00:27:26 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 00:27:26 2006 # ##################################################### 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 -356.9484938266 1.97E-004 2 -356.9477380957 3.47E-005 3 -356.9477435758 1.15E-005 4 -356.9477444649 6.41E-006 5 -356.9477447566 3.42E-006 6 -356.9477449429 2.58E-006 7 -356.9477451610 1.53E-006 8 -356.9477452683 6.74E-007 9 -356.9477452838 2.49E-007 10 -356.9477452988 1.10E-007 11 -356.9477453247 4.65E-008 Convergence criterion met --------------------------------------- SCF time: CPU 36.18 s wall 36642.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 00:28:04 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010745 2 H 0.289435 3 C 0.365393 4 N -0.525300 5 C 0.430552 6 N -0.517123 7 C -0.389487 8 H 0.224432 9 H 0.243058 10 C -0.220650 11 H 0.267921 12 H 0.280088 13 N -0.861395 14 H 0.472182 15 H 0.464913 16 H 0.465235 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4245 Y -1.0080 Z 0.4410 Tot 7.5056 Quadrupole Moments (Debye-Ang) XX 3.8459 XY -5.3344 YY -45.1274 XZ -0.8570 YZ -1.0527 ZZ -44.6797 Traceless Quadrupole Moments (Debye-Ang) QXX 97.4990 QYY -49.4211 QZZ -48.0779 QXY -16.0033 QXZ -2.5711 QYZ -3.1580 Octapole Moments (Debye-Ang^2) XXX -106.4913 XXY -12.5597 XYY -42.0314 YYY 11.3049 XXZ 9.6532 XYZ 1.4748 YYZ 4.2274 XZZ -46.0098 YZZ 5.8485 ZZZ 9.7393 Traceless Octapole Moments (Debye-Ang^2) XXX 153.4226 YYY 128.2300 ZZZ -66.4899 XXY -202.1769 XXZ 73.9390 XYY -46.8733 XYZ 22.1216 XZZ -16.5493 YYZ -7.4492 YZZ 73.9469 Hexadecapole Moments (Debye-Ang^3) XXXX -649.8873 XXXY -8.7109 XXYY -212.1296 XYYY 6.3921 YYYY -177.6967 XXXZ 32.6553 XXYZ 6.0641 XYYZ -1.3010 YYYZ -16.0403 XXZZ -219.2853 XYZZ 8.4888 YYZZ -47.2759 XZZZ 21.7401 YZZZ -20.1417 ZZZZ -92.1883 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12184.6449 XXXY -1192.2948 XXXZ 1039.5575 XXYY -5129.0065 XXYZ 1086.3769 XXZZ -7055.6384 XYYY 393.5222 XYYZ -933.0197 XYZZ 798.7726 XZZZ -106.5377 YYYY 3786.6652 YYYZ -335.3030 YYZZ 1342.3413 YZZZ -751.0739 ZZZZ 5713.2971 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 00:28:04 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 00:28:05 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 0.0004177 0.0003016 0.0000890 H 2 -0.0000353 0.0000158 -0.0000406 C 3 0.0001066 -0.0002831 -0.0002492 N 4 -0.0000637 0.0000093 0.0002671 C 5 -0.0001257 -0.0002183 -0.0001821 N 6 -0.0004119 0.0001976 0.0002766 C 7 0.0000671 0.0001647 -0.0000584 H 8 -0.0000133 -0.0000520 -0.0000402 H 9 0.0000585 -0.0000614 -0.0000808 C 10 -0.0004402 0.0002491 0.0003489 H 11 0.0000726 -0.0001052 -0.0000014 H 12 -0.0001090 0.0000805 -0.0001435 N 13 0.0004810 -0.0003252 -0.0003013 H 14 -0.0000117 0.0000104 0.0000669 H 15 -0.0000701 0.0000252 -0.0000146 H 16 0.0000773 -0.0000091 0.0000634 E(HF) = -356.9477453 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 0.0004177 -0.0000353 0.0001066 -0.0000637 -0.0001257 -0.0004119 2 0.0003016 0.0000158 -0.0002831 0.0000093 -0.0002183 0.0001976 3 0.0000890 -0.0000406 -0.0002492 0.0002671 -0.0001821 0.0002766 7 8 9 10 11 12 1 0.0000671 -0.0000133 0.0000585 -0.0004402 0.0000726 -0.0001090 2 0.0001647 -0.0000520 -0.0000614 0.0002491 -0.0001052 0.0000805 3 -0.0000584 -0.0000402 -0.0000808 0.0003489 -0.0000014 -0.0001435 13 14 15 16 1 0.0004810 -0.0000117 -0.0000701 0.0000773 2 -0.0003252 0.0000104 0.0000252 -0.0000091 3 -0.0003013 0.0000669 -0.0000146 0.0000634 Max gradient component = 4.810E-004 RMS gradient = 1.948E-004 Gradient time: CPU 10.54 s wall 10535.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 00:28:15 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 00:28:16 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 00:28:16 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 00:28:17 2006 # ##################################################### 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 -356.9481927783 9.57E-005 2 -356.9477457248 2.13E-005 3 -356.9477477060 6.23E-006 4 -356.9477478591 2.88E-006 5 -356.9477478926 8.30E-007 6 -356.9477479079 4.36E-007 7 -356.9477479325 2.84E-007 8 -356.9477479570 1.84E-007 9 -356.9477479695 1.02E-007 10 -356.9477479904 5.11E-008 Convergence criterion met --------------------------------------- SCF time: CPU 31.25 s wall 31605.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 00:28:49 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010615 2 H 0.289402 3 C 0.365642 4 N -0.525004 5 C 0.430382 6 N -0.517236 7 C -0.389524 8 H 0.224286 9 H 0.243191 10 C -0.220234 11 H 0.267790 12 H 0.280270 13 N -0.861797 14 H 0.472150 15 H 0.464762 16 H 0.465304 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4221 Y -1.0137 Z 0.4413 Tot 7.5040 Quadrupole Moments (Debye-Ang) XX 3.8347 XY -5.3405 YY -45.1170 XZ -0.8460 YZ -1.0502 ZZ -44.6836 Traceless Quadrupole Moments (Debye-Ang) QXX 97.4701 QYY -49.3851 QZZ -48.0850 QXY -16.0214 QXZ -2.5379 QYZ -3.1506 Octapole Moments (Debye-Ang^2) XXX -106.5293 XXY -12.6332 XYY -42.0428 YYY 11.2701 XXZ 9.6329 XYZ 1.4739 YYZ 4.2533 XZZ -45.9812 YZZ 5.8831 ZZZ 9.8181 Traceless Octapole Moments (Debye-Ang^2) XXX 153.0403 YYY 128.3714 ZZZ -66.0669 XXY -203.0580 XXZ 73.3803 XYY -46.9825 XYZ 22.1085 XZZ -16.0579 YYZ -7.3134 YZZ 74.6866 Hexadecapole Moments (Debye-Ang^3) XXXX -650.0741 XXXY -8.7931 XXYY -212.0420 XYYY 6.5023 YYYY -177.6672 XXXZ 32.9046 XXYZ 6.1109 XYYZ -1.2363 YYYZ -16.0401 XXZZ -219.3693 XYZZ 8.4465 YYZZ -47.3015 XZZZ 21.9988 YZZZ -20.1255 ZZZZ -92.2364 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12179.2794 XXXY -1200.2854 XXXZ 1039.9610 XXYY -5119.1778 XXYZ 1090.5824 XXZZ -7060.1016 XYYY 405.7357 XYYZ -934.8144 XYZZ 794.5497 XZZZ -105.1466 YYYY 3779.2720 YYYZ -337.3951 YYZZ 1339.9059 YZZZ -753.1873 ZZZZ 5720.1957 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 00:28:49 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 00:28:50 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 -0.0001165 0.0001058 0.0000093 H 2 -0.0000019 0.0000005 0.0000031 C 3 0.0001778 -0.0000367 -0.0000870 N 4 0.0000586 -0.0000645 -0.0000209 C 5 0.0000787 -0.0001113 -0.0000089 N 6 -0.0002335 0.0001029 0.0001383 C 7 0.0000141 0.0000068 -0.0000030 H 8 -0.0000032 0.0000076 0.0000074 H 9 0.0000066 0.0000059 0.0000018 C 10 0.0000026 -0.0000216 -0.0000075 H 11 -0.0000053 0.0000165 -0.0000073 H 12 -0.0000028 0.0000005 0.0000052 N 13 0.0000259 -0.0000094 -0.0000168 H 14 -0.0000013 -0.0000167 -0.0000301 H 15 -0.0000033 0.0000239 -0.0000007 H 16 0.0000035 -0.0000101 0.0000172 E(HF) = -356.9477480 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0001165 -0.0000019 0.0001778 0.0000586 0.0000787 -0.0002335 2 0.0001058 0.0000005 -0.0000367 -0.0000645 -0.0001113 0.0001029 3 0.0000093 0.0000031 -0.0000870 -0.0000209 -0.0000089 0.0001383 7 8 9 10 11 12 1 0.0000141 -0.0000032 0.0000066 0.0000026 -0.0000053 -0.0000028 2 0.0000068 0.0000076 0.0000059 -0.0000216 0.0000165 0.0000005 3 -0.0000030 0.0000074 0.0000018 -0.0000075 -0.0000073 0.0000052 13 14 15 16 1 0.0000259 -0.0000013 -0.0000033 0.0000035 2 -0.0000094 -0.0000167 0.0000239 -0.0000101 3 -0.0000168 -0.0000301 -0.0000007 0.0000172 Max gradient component = 2.335E-004 RMS gradient = 6.139E-005 Gradient time: CPU 10.56 s wall 10555.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 00:29:00 2006 # ##################################################### ##################################################### # Entering fldman.exe on Wed Dec 20 00:29:01 2006 # ##################################################### Requested basis set is 6-31G(d) There are 48 shells and 136 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 Wed Dec 20 00:29:01 2006 # ##################################################### Smallest overlap matrix eigenvalue = 1.49E-003 Multipole matrices computed through 2nd order ##################################################### # Entering scfman.exe on Wed Dec 20 00:29:02 2006 # ##################################################### 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 -356.9475547247 1.06E-004 2 -356.9477433977 2.94E-005 3 -356.9477472814 5.73E-006 4 -356.9477474262 2.75E-006 5 -356.9477474515 6.81E-007 6 -356.9477474620 4.78E-007 7 -356.9477474783 3.46E-007 8 -356.9477474936 1.63E-007 9 -356.9477475107 8.89E-008 Convergence criterion met --------------------------------------- SCF time: CPU 28.90 s wall 29162.00 s ##################################################### # Entering anlman.exe on Wed Dec 20 00:29:32 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010496 2 H 0.289406 3 C 0.365897 4 N -0.524939 5 C 0.430381 6 N -0.517434 7 C -0.389494 8 H 0.224369 9 H 0.243072 10 C -0.220100 11 H 0.267759 12 H 0.280317 13 N -0.861934 14 H 0.472145 15 H 0.464801 16 H 0.465259 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4227 Y -1.0157 Z 0.4400 Tot 7.5048 Quadrupole Moments (Debye-Ang) XX 3.8368 XY -5.3413 YY -45.1164 XZ -0.8431 YZ -1.0512 ZZ -44.6859 Traceless Quadrupole Moments (Debye-Ang) QXX 97.4759 QYY -49.3836 QZZ -48.0922 QXY -16.0240 QXZ -2.5294 QYZ -3.1535 Octapole Moments (Debye-Ang^2) XXX -106.5440 XXY -12.6456 XYY -42.0379 YYY 11.2864 XXZ 9.6276 XYZ 1.4810 YYZ 4.2505 XZZ -46.0007 YZZ 5.8389 ZZZ 9.8199 Traceless Octapole Moments (Debye-Ang^2) XXX 153.0837 YYY 128.9790 ZZZ -65.9832 XXY -203.1234 XXZ 73.3195 XYY -46.8206 XYZ 22.2150 XZZ -16.2630 YYZ -7.3362 YZZ 74.1444 Hexadecapole Moments (Debye-Ang^3) XXXX -650.1607 XXXY -8.9100 XXYY -212.1805 XYYY 6.3453 YYYY -177.7180 XXXZ 32.8136 XXYZ 6.0699 XYYZ -1.2471 YYYZ -16.0524 XXZZ -219.3041 XYZZ 8.5499 YYZZ -47.2931 XZZZ 21.9528 YZZZ -20.1633 ZZZZ -92.2025 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12182.4735 XXXY -1204.8851 XXXZ 1037.0575 XXYY -5129.3113 XXYZ 1087.0731 XXZZ -7053.1622 XYYY 396.9225 XYYZ -933.7329 XYZZ 807.9626 XZZZ -103.3247 YYYY 3788.1240 YYYZ -336.2897 YYZZ 1341.1873 YZZZ -750.7834 ZZZZ 5711.9750 ----------------------------------------------------------------- ---F6--- ##################################################### # Entering drvman.exe on Wed Dec 20 00:29:32 2006 # ##################################################### Calculating analytic gradient of the SCF energy Spartan '04 Fast HF Program: (PC/x86) Release 121 Calculation started: Wed Dec 20 00:29:32 2006 JOBNAME.TEMP Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 48 24 S shells 16 SP shells 8 6D shells Number of basis functions: 136 Number of electrons: 58 Number of heavy atoms: 8 Number of hydrogens: 8 Use of molecular symmetry disabled Molecular charge: 1 Spin multiplicity: 1 Memory model: direct 8.1 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ C 1 -0.0002279 -0.0000287 0.0000180 H 2 0.0000231 0.0000040 0.0000007 C 3 0.0001959 0.0000534 -0.0000190 N 4 0.0001362 0.0000192 -0.0000942 C 5 0.0000108 0.0000279 0.0000464 N 6 -0.0000873 -0.0000860 0.0000351 C 7 -0.0000139 -0.0000685 0.0000048 H 8 0.0000102 0.0000434 0.0000219 H 9 -0.0000334 0.0000119 0.0000508 C 10 0.0001581 -0.0000589 -0.0001072 H 11 -0.0000360 -0.0000107 -0.0000055 H 12 0.0000517 -0.0000064 -0.0000098 N 13 -0.0001990 0.0000875 0.0000940 H 14 0.0000044 0.0000247 0.0000077 H 15 0.0000436 -0.0000263 0.0000046 H 16 -0.0000365 0.0000134 -0.0000484 E(HF) = -356.9477475 a.u. Reason for exit: Successful completion Fast HF Program CPU Time : 000:00:10.2 Fast HF Program Wall Time: 000:00:10.2 Gradient of SCF Energy 1 2 3 4 5 6 1 -0.0002279 0.0000231 0.0001959 0.0001362 0.0000108 -0.0000873 2 -0.0000287 0.0000040 0.0000534 0.0000192 0.0000279 -0.0000860 3 0.0000180 0.0000007 -0.0000190 -0.0000942 0.0000464 0.0000351 7 8 9 10 11 12 1 -0.0000139 0.0000102 -0.0000334 0.0001581 -0.0000360 0.0000517 2 -0.0000685 0.0000434 0.0000119 -0.0000589 -0.0000107 -0.0000064 3 0.0000048 0.0000219 0.0000508 -0.0001072 -0.0000055 -0.0000098 13 14 15 16 1 -0.0001990 0.0000044 0.0000436 -0.0000365 2 0.0000875 0.0000247 -0.0000263 0.0000134 3 0.0000940 0.0000077 0.0000046 -0.0000484 Max gradient component = 2.279E-004 RMS gradient = 7.374E-005 Gradient time: CPU 10.55 s wall 10565.00 s +++F6+++ ---F6--- ##################################################### # Entering optman.exe on Wed Dec 20 00:29:43 2006 # ##################################################### ##################################################### # Entering anlman.exe on Wed Dec 20 00:29:44 2006 # ##################################################### +++F6+++ Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.010496 2 H 0.289406 3 C 0.365897 4 N -0.524939 5 C 0.430381 6 N -0.517434 7 C -0.389494 8 H 0.224369 9 H 0.243072 10 C -0.220100 11 H 0.267759 12 H 0.280317 13 N -0.861934 14 H 0.472145 15 H 0.464801 16 H 0.465259 ---------------------------------------- Sum of atomic charges = 1.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 4.8032 Dipole Moment (Debye) X -7.4227 Y -1.0157 Z 0.4400 Tot 7.5048 Quadrupole Moments (Debye-Ang) XX 3.8368 XY -5.3413 YY -45.1164 XZ -0.8431 YZ -1.0512 ZZ -44.6859 Traceless Quadrupole Moments (Debye-Ang) QXX 97.4759 QYY -49.3836 QZZ -48.0922 QXY -16.0240 QXZ -2.5294 QYZ -3.1535 Octapole Moments (Debye-Ang^2) XXX -106.5440 XXY -12.6456 XYY -42.0379 YYY 11.2864 XXZ 9.6276 XYZ 1.4810 YYZ 4.2505 XZZ -46.0007 YZZ 5.8389 ZZZ 9.8199 Traceless Octapole Moments (Debye-Ang^2) XXX 153.0837 YYY 128.9790 ZZZ -65.9832 XXY -203.1234 XXZ 73.3195 XYY -46.8206 XYZ 22.2150 XZZ -16.2630 YYZ -7.3362 YZZ 74.1444 Hexadecapole Moments (Debye-Ang^3) XXXX -650.1607 XXXY -8.9100 XXYY -212.1805 XYYY 6.3453 YYYY -177.7180 XXXZ 32.8136 XXYZ 6.0699 XYYZ -1.2471 YYYZ -16.0524 XXZZ -219.3041 XYZZ 8.5499 YYZZ -47.2931 XZZZ 21.9528 YZZZ -20.1633 ZZZZ -92.2025 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX 12182.4735 XXXY -1204.8851 XXXZ 1037.0575 XXYY -5129.3113 XXYZ 1087.0731 XXZZ -7053.1622 XYYY 396.9225 XYYZ -933.7329 XYZZ 807.9626 XZZZ -103.3247 YYYY 3788.1240 YYYZ -336.2897 YYZZ 1341.1873 YZZZ -750.7834 ZZZZ 5711.9750 ----------------------------------------------------------------- ---F6--- Total job wall time: 6.4e+005 s External AB INITIO PROGRAM: converted archive file Jobname.Temp 16 136 48 120 1 1 136 0 RHF 6-31G(d) OPT GEOMETRY 6 6.3556377 0.1607201 0.4507896 1 8.1925040 0.7164058 1.0452932 6 5.2735317 -1.7728009 -0.7346181 7 4.1430464 1.5211759 0.5736556 6 2.3078880 0.1242752 -0.3783715 7 2.9982884 -2.2138784 -1.2464205 6 -0.3527666 1.0507383 -0.6182898 1 -0.8201223 1.3484413 -2.5966573 1 -0.4432838 2.8595572 0.3410456 6 -2.1793964 -0.8437956 0.5506816 1 -1.9148748 -1.0288026 2.5653783 1 -2.0337175 -2.6792147 -0.3262504 7 -4.8855741 0.0289298 0.1657072 1 -6.1368586 -1.1944375 0.9338693 1 -5.3097709 0.1856793 -1.6909876 1 -5.1945312 1.7370070 0.9651747 BASIS 0 6 1 1 0 1 3 7 1 0 1 1 10 1 0 2 1 11 1 0 0 3 12 2 0 0 1 15 2 0 0 6 16 3 0 1 3 22 3 0 1 1 25 3 0 2 1 26 3 0 0 6 27 4 0 1 3 33 4 0 1 1 36 4 0 2 1 37 4 0 0 6 38 5 0 1 3 44 5 0 1 1 47 5 0 2 1 48 5 0 0 6 49 6 0 1 3 55 6 0 1 1 58 6 0 2 1 59 6 0 0 6 60 7 0 1 3 66 7 0 1 1 69 7 0 2 1 70 7 0 0 3 71 8 0 0 1 74 8 0 0 3 75 9 0 0 1 78 9 0 0 6 79 10 0 1 3 85 10 0 1 1 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0.0000000000D+000 1.6127780000D-001 1.8138068393D-001 0.0000000000D+000 0.0000000000D+000 0.0000000000D+000 ENERGY -3.5694774751D+002 0.0000000000D+00 WAVEFUNC 6-31G(d) QCHEM -1.5898395509D+001 -1.5725795802D+001 -1.5707140005D+001 -1.1497915195D+001 -1.1478190027D+001 -1.1446089612D+001 -1.1414214762D+001 -1.1410130995D+001 -1.5230927311D+000 -1.5184009734D+000 -1.3209621087D+000 -1.2473721876D+000 -1.1406420310D+000 -1.0580877403D+000 -9.8072114987D-001 -9.7376919350D-001 -9.1941399939D-001 -8.9169242487D-001 -8.5176327267D-001 -8.2276712465D-001 -7.9795670432D-001 -7.6414150948D-001 -7.2434210301D-001 -7.1639620570D-001 -6.9368439020D-001 -6.6511073115D-001 -5.5640983433D-001 -5.3327144969D-001 -4.6493086433D-001 -8.6857842712D-002 -2.2053129776D-002 4.7782721466D-002 5.6936817213D-002 6.4707949471D-002 8.7948379283D-002 1.0145471709D-001 1.3346320025D-001 1.3660300710D-001 1.6496266319D-001 1.7983700687D-001 1.8672438446D-001 2.3187799979D-001 2.4419958027D-001 2.8125535402D-001 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3.8906731247D-004 3.8405560279D-004 2.1378891260D-004 -7.7428203140D-003 1.0467728828D-002 1.0302448975D-002 7.1906785576D-005 -1.1853140066D-003 -1.5409254412D-003 -1.5549805314D-003 -3.3012522696D-004 -2.0706282285D-003 2.5413353511D-002 -1.3483758627D-001 -1.1924904725D-001 3.2617027617D-004 1.9246327626D-002 5.5614526350D-003 5.4809903569D-003 -3.0566134560D-002 -9.0854823089D-003 -2.4387582672D-002 1.3562772943D-001 1.1688658528D-001 GEOMETRY2 6 6.35563765034000 0.16072008475100 0.45078963067400 1 8.19250402791000 0.71640577675800 1.04529316014000 6 5.27353171985000 -1.77280088280000 -0.73461812698300 7 4.14304635298000 1.52117585187000 0.57365560221400 6 2.30788802305000 0.12427518831500 -0.37837150380500 7 2.99828837437000 -2.21387842669000 -1.24642045848000 6 -0.35276656910700 1.05073832729000 -0.61828984011000 1 -0.82012229318600 1.34844127699000 -2.59665732264000 1 -0.44328378572500 2.85955722463000 0.34104560141900 6 -2.17939636887000 -0.84379561307500 0.55068164501800 1 -1.91487482950000 -1.02880261496000 2.56537833642000 1 -2.03371752461000 -2.67921473250000 -0.32625044946000 7 -4.88557410024000 0.02892976108450 0.16570723974200 1 -6.13685855474000 -1.19443747959000 0.93386934678800 1 -5.30977094397000 0.18567925093200 -1.69098760456000 1 -5.19453117856000 1.73700700700000 0.96517474363300 Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 3 BEGIN "OPT" "HF" "6-31G*" END PROP STRING CALCULATION_VERSION = " 121" PROP STRING CALCULATION_TARGET = "PC/x86" PROP VALUE BE_TIME_MIN = 0.002000000000 PROP VALUE SCF_ITERS = 9.000000000 PROP VALUE SCF_CTIME = 28.90100000 PROP VALUE CORR_ENERGIES 1 BEGIN -356.9477475 END PROP VALUE QM_DIPOLE 3 BEGIN -7.4226877 -1.0157391 0.4400367 END PROP VALUE QM_QUADPOLE 6 BEGIN 97.4758659 -49.3836400 -48.0922260 -16.0239842 -2.5293813 -3.1534787 END PROP VALUE QM_OCTPOLE 10 BEGIN 153.0836524 128.9790095 -65.9832441 -203.1233949 73.3194751 -46.8206300 22.2150464 -106.2630224 -7.3362310 74.1443854 END PROP VALUE BE_TIME_MIN = 0.1670000000 PROP VALUE BE_TIME_MIN = 0.1700000000 PROP VALUE BE_TIME_MIN = 0.1700000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE BE_TIME_MIN = 0.1690000000 PROP VALUE SOLV_SM54_A = -81.58835640 PROP VALUE BE_TIME_MIN = 0.003000000000 PROP STRING PROP_KEYWORDS 2 BEGIN "POP" "MULPOP" END PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "C1" PROP VALUE E_KCAL = -223988.1241 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 18.7246383 1.3959167 17.1217102 4.7537696 14.0512699 5.1814979 15.5984719 1.5274286 1.5128711 18.5749452 1.4865875 1.4836032 6.3574060 3.6637282 3.6551370 3.6575344 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 19.7300830 5.0900257 19.3088978 8.0422833 9.2421916 8.9704807 11.1099784 5.3569132 5.3277612 13.0421877 5.2748898 5.2688671 3.3935548 8.7484497 8.6447085 8.6492245 END PROP VALUE CPKVOLUME = 118.7465158 PROP VALUE CPKAREA = 145.2004970 PROP VALUE OVALITY = 1.242806160 PROP VALUE WEIGHT = 110.1400000 PROP VALUE HOMO_N = 29.00000000 PROP VALUE E_HOMO = -0.4649308643 PROP VALUE E_LUMO = -0.08685784271 PROP VALUE TOT_ELECTRONEG = 0.2758943535 PROP VALUE TOT_HARDNESS = 0.1890365108 PROP STRING LogP_GC = "FAILED" PROP VALUE MO_ENERGY 136 BEGIN -15.8983955 -15.7257958 -15.7071400 -11.4979152 -11.4781900 -11.4460896 -11.4142148 -11.4101310 -1.5230927 -1.5184010 -1.3209621 -1.2473722 -1.1406420 -1.0580877 -0.9807211 -0.9737692 -0.9194140 -0.8916924 -0.8517633 -0.8227671 -0.7979567 -0.7641415 -0.7243421 -0.7163962 -0.6936844 -0.6651107 -0.5564098 -0.5332714 -0.4649309 -0.086857843 -0.022053130 0.047782721 0.056936817 0.064707949 0.087948379 0.1014547 0.1334632 0.1366030 0.1649627 0.1798370 0.1867244 0.2318780 0.2441996 0.2812554 0.3380013 0.3955042 0.4333231 0.4972264 0.5397205 0.5505346 0.5713779 0.5800257 0.5960535 0.6086384 0.6313064 0.6764099 0.7113915 0.7165095 0.7436541 0.7471967 0.7650064 0.7780819 0.8347001 0.8606002 0.8745601 0.8952101 0.9077567 0.9109294 0.9233816 0.9340287 0.9504685 0.9673618 0.9724144 0.9948884 1.0246072 1.0303387 1.0307910 1.0499063 1.0785129 1.1455083 1.2090835 1.2391789 1.3017771 1.3658069 1.4027808 1.4700801 1.4880461 1.5291559 1.5578474 1.6000152 1.6107476 1.6791352 1.6944448 1.7609122 1.8346518 1.9039606 1.9195616 1.9777553 2.0051464 2.0116935 2.0648809 2.0819836 2.0964879 2.1481754 2.2540435 2.2922939 2.3534103 2.3630066 2.4324172 2.4388667 2.4570625 2.4965989 2.5291696 2.5799414 2.5994395 2.6112833 2.6870281 2.6997671 2.7185627 2.8050056 2.8201883 2.8731490 2.8768709 2.9500531 3.0291690 3.2352893 3.2692573 3.4406709 3.9585909 4.3100644 4.3417339 4.4164836 4.4533734 4.5445511 4.6609359 4.7838161 END DIPOLE -7.4143232 -1.0177888 0.43559728 PROP VALUE DIPOLE_VEC 3 BEGIN -7.4143232 -1.0177888 0.4355973 END PROP VALUE DIPOLE_MAG = 7.496521050 PROP STRING PRINT_MUL = "PRINTED" PROP VALUE Q_MINUS_MUL = -0.8619343196 PROP VALUE Q_PLUS_MUL = 0.4721448172 MULLIKEN 0.010495846 0.28940594 0.36589699 -0.52493906 0.43038068 -0.51743448 -0.38949429 0.22436903 0.24307191 -0.22010024 0.26775883 0.28031742 -0.86193432 0.47214482 0.46480149 0.46525944 PROP VALUE MULCHARGES BYATOM BEGIN 0.010495846 0.2894059 0.3658970 -0.5249391 0.4303807 -0.5174345 -0.3894943 0.2243690 0.2430719 -0.2201002 0.2677588 0.2803174 -0.8619343 0.4721448 0.4648015 0.4652594 END PROP VALUE Q_MINUS_NAO = -0.7921807143 PROP VALUE Q_PLUS_NAO = 0.4754766946 NPA -0.18404013 0.28132752 0.66610432 -0.48896907 0.36932380 -0.61646437 -0.48873535 0.24793687 0.26523454 -0.20107826 0.25786404 0.26596388 -0.79218071 0.47547669 0.47118770 0.47104853 PROP VALUE NATCHARGES BYATOM BEGIN -0.1840401 0.2813275 0.6661043 -0.4889691 0.3693238 -0.6164644 -0.4887354 0.2479369 0.2652345 -0.2010783 0.2578640 0.2659639 -0.7921807 0.4754767 0.4711877 0.4710485 END PROP STRING PRINT_NAT = "PRINTED" PROP VALUE CHELP_INFO = 1025.501100 PROP VALUE Q1_POINTS = 88.00000000 PROP VALUE Q1_COORDS 88 3 BEGIN 6.4556377 0.1607201 0.4507896 6.2556377 0.1607201 0.4507896 6.3556377 0.2607201 0.4507896 6.3556377 0.060720100 0.4507896 6.3556377 0.1607201 0.5507896 6.3556377 0.1607201 0.3507896 6.2979027 0.1029851 0.3930546 6.4133727 0.2184551 0.3930546 6.4133727 0.1029851 0.5085246 6.2979027 0.2184551 0.5085246 8.1925040 0.7164058 1.0452932 5.3735317 -1.7728009 -0.7346181 5.1735317 -1.7728009 -0.7346181 5.2735317 -1.6728009 -0.7346181 5.2735317 -1.8728009 -0.7346181 5.2735317 -1.7728009 -0.6346181 5.2735317 -1.7728009 -0.8346181 5.2157967 -1.8305359 -0.7923531 5.3312667 -1.7150659 -0.7923531 5.3312667 -1.8305359 -0.6768831 5.2157967 -1.7150659 -0.6768831 4.2430464 1.5211759 0.5736556 4.0430464 1.5211759 0.5736556 4.1430464 1.6211759 0.5736556 4.1430464 1.4211759 0.5736556 4.1430464 1.5211759 0.6736556 4.1430464 1.5211759 0.4736556 4.0853114 1.4634409 0.5159206 4.2007814 1.5789109 0.5159206 4.2007814 1.4634409 0.6313906 4.0853114 1.5789109 0.6313906 2.4078880 0.1242752 -0.3783715 2.2078880 0.1242752 -0.3783715 2.3078880 0.2242752 -0.3783715 2.3078880 0.024275200 -0.3783715 2.3078880 0.1242752 -0.2783715 2.3078880 0.1242752 -0.4783715 2.2501530 0.066540174 -0.4361065 2.3656230 0.1820102 -0.4361065 2.3656230 0.066540174 -0.3206365 2.2501530 0.1820102 -0.3206365 3.0982884 -2.2138784 -1.2464205 2.8982884 -2.2138784 -1.2464205 2.9982884 -2.1138784 -1.2464205 2.9982884 -2.3138784 -1.2464205 2.9982884 -2.2138784 -1.1464205 2.9982884 -2.2138784 -1.3464205 2.9405534 -2.2716134 -1.3041555 3.0560234 -2.1561434 -1.3041555 3.0560234 -2.2716134 -1.1886855 2.9405534 -2.1561434 -1.1886855 -0.2527666 1.0507383 -0.6182898 -0.4527666 1.0507383 -0.6182898 -0.3527666 1.1507383 -0.6182898 -0.3527666 0.9507383 -0.6182898 -0.3527666 1.0507383 -0.5182898 -0.3527666 1.0507383 -0.7182898 -0.4105016 0.9930033 -0.6760248 -0.2950316 1.1084733 -0.6760248 -0.2950316 0.9930033 -0.5605548 -0.4105016 1.1084733 -0.5605548 -0.8201223 1.3484413 -2.5966573 -0.4432838 2.8595572 0.3410456 -2.0793964 -0.8437956 0.5506816 -2.2793964 -0.8437956 0.5506816 -2.1793964 -0.7437956 0.5506816 -2.1793964 -0.9437956 0.5506816 -2.1793964 -0.8437956 0.6506816 -2.1793964 -0.8437956 0.4506816 -2.2371314 -0.9015306 0.4929466 -2.1216614 -0.7860606 0.4929466 -2.1216614 -0.9015306 0.6084166 -2.2371314 -0.7860606 0.6084166 -1.9148748 -1.0288026 2.5653783 -2.0337175 -2.6792147 -0.3262504 -4.7855741 0.028929800 0.1657072 -4.9855741 0.028929800 0.1657072 -4.8855741 0.1289298 0.1657072 -4.8855741 -0.071070200 0.1657072 -4.8855741 0.028929800 0.2657072 -4.8855741 0.028929800 0.065707200 -4.9433091 -0.028805226 0.1079722 -4.8278391 0.086664826 0.1079722 -4.8278391 -0.028805226 0.2234422 -4.9433091 0.086664826 0.2234422 -6.1368586 -1.1944375 0.9338693 -5.3097709 0.1856793 -1.6909876 -5.1945312 1.7370070 0.9651747 END PROP VALUE Q1_CHARGES 88 BEGIN 10.4539248 -1.0547877 8.3000372 4.4694275 -16.3845316 -4.9611522 5.1581625 -14.5574577 -1.6840907 10.0928942 0.3708075 13.2373299 3.4031807 8.6677036 7.8707887 -16.5548223 -17.1097350 4.8659639 -3.3925583 1.3346829 -2.6714027 24.3463562 9.7103279 -3.1820324 -11.5354935 -14.7866285 -3.9064546 7.7370260 -15.8179925 3.7590538 3.5478137 5.9959984 0.1657950 11.5593344 12.3054745 -14.7259380 -15.8130224 2.6981359 -0.6743598 -0.032675159 -1.4205078 29.2963141 10.7921456 -2.0609333 -5.7110818 -22.6685210 -9.0757285 -1.7032391 -11.8939355 0.5296418 12.5760277 10.7558241 3.3403918 8.0802404 2.4957001 -8.1667029 -15.8083614 6.2019200 -3.0290961 0.9656151 -5.0591850 0.2591167 0.1946782 -0.1412374 2.5559854 1.3666788 5.3576295 -7.1324000 -1.9558623 -6.2378860 2.4848733 0.6532200 2.4869802 0.2643974 0.2433043 15.8813155 10.8706674 -9.2260128 5.1520447 -11.4083265 -12.5048587 -5.9659178 6.6522763 -4.7027771 4.9811537 0.4031757 0.4290132 0.3971558 END PROP VALUE Q1_RMS = 1.557294838 PROP VALUE Q1_PRMS = 0.02378898013 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN -0.1675737 -1.6959729 -0.1913024 -0.2901872 0.3681367 0.5041109 -0.8722477 -0.2394863 0.1067601 0.4235178 0.3708075 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.3488686 1.8752521 -1.5969901 -0.2712910 0.6778829 0.6737670 -1.3516499 0.037791032 0.1649365 0.057187471 -0.1280241 0.2944116 -1.3641872 -0.5072515 1.3653113 -0.6024597 -0.7628516 -0.2069381 0.3196126 0.3139310 0.058235106 1.1904522 -0.8880738 -0.2338889 0.2554847 0.9697040 -1.2251888 0.046758721 0.064017685 0.026690078 0.080690032 1.4398145 1.1998993 0.4635653 1.6096538 -0.3212530 -1.2884008 -0.3591043 -0.024955619 0.2990480 -0.2236539 1.4140808 -0.8191762 0.8758468 0.5593302 0.4173064 -0.9766366 0.0977197 0.2051627 0.043117724 0.2591167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.1946782 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.5620185 0.3253272 0.5346609 -0.3041316 0.0967387 0.2706058 -0.3673445 -0.0927011 -0.1419658 -0.0926444 0.2643974 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.2433043 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.2704352 1.7039005 -0.3816882 0.2188048 1.0959061 -0.1477514 -0.9481547 0.0054866077 -0.2999227 -0.039460459 0.4031757 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.4290132 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.3971558 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 END CHELP -0.36353916 0.31087295 0.70267155 -0.38953131 0.32407546 -0.55998871 -0.23846881 0.12953811 0.12676572 0.25226735 0.079745545 0.090040344 -0.63701868 0.39018726 0.39027844 0.39210395 PROP VALUE ESPCHARGES BYATOM BEGIN -0.3635392 0.3108730 0.7026716 -0.3895313 0.3240755 -0.5599887 -0.2384688 0.1295381 0.1267657 0.2522673 0.079745545 0.0900403 -0.6370187 0.3901873 0.3902784 0.3921039 END PROP VALUE CHELP_RMS = 3.020116418 PROP VALUE CHELP_PRMS = 3.020116418 PROP VALUE MOMENT_I_cm 3 BEGIN 0.2504849 0.036649091 0.033618104 END PROP VALUE MOMENT_I 3 BEGIN 67.3000699 459.9746370 501.4456626 END PROP VALUE TOTAL_MASS = 110.0718220 PROP VALUE PROP_TIME_MIN = 0.029 џџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџџ