Gaussian 09 GINC-HCN136 AMRJ.CORREO.UGR.ES opt freq AM64L-G09RevB.01 11-Feb-2025 Gaussian 09 12-Aug-2010 AM64L-G09RevB.01 11 11 (5D, 7F) SVP RTPSSTPSS SVP FOpt #p SCRF(Solvent=acetonitrile,smd) TPSSTPSS/svp GFINPUT GFPRINT POP=FULL OPT freq=noraman nosymm scf=(maxcyc=400,xqc) 52.0315 -1 1 AuxInfo=1/0/N:1;2;6;10;3;4;5;7;8;9;11/rA:11nC0C0H0H0H0C0H0H0H0O0H0/rB:;;;;;;;;;;/rC:.2335,1.0431,-.2919;-1.2921,1.1195,-.3652;-1.6549,2.1645,-.4675;-1.742,.5541,-1.2424;-1.7746,.7055,.5472;.6187,-.4329,-.322;.1966,-1.0002,-1.2124;1.7184,-.5821,-.3693;.2614,-.9728,.5811;.7009,1.5584,-1.6335;1.167,2.3817,-1.4162; g09 Output=isopropdespC_n1_1.log nproc=56 MEM=16GB Chk=xisopropdespC_n1_1 #p SCRF(Solvent=acetonitrile,smd) TPSSTPSS/svp GFINPUT GFPRINT POP=FUL 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=18,7=101,11=2,16=1,24=110,25=1,30=1,70=32201,71=1,72=2,74=2523/1,2,3 4//1 5/5=2,7=400,8=3,13=1,38=5,53=2/2,8 6/7=3,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=18,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=2,74=2523/1,2,3 4/5=5,16=3/1 5/5=2,7=400,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 12 1 1 1 12 1 1 1 16 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 1 1 1 0 1 1 1 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /usr/local/apps/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 2 2 2 6 6 6 10 2 6 10 3 4 5 7 8 9 11 1.5293 1.5257 1.5113 1.1109 1.1365 1.112 1.137 1.1108 1.1111 0.9707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 6 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 6 10 10 3 4 5 4 5 5 7 8 9 8 9 9 11 107.4114 104.4146 103.5507 112.1559 114.0197 112.0191 105.5249 106.5033 106.0434 113.8544 112.382 111.8917 105.4898 105.941 106.7195 103.8274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 6 6 6 10 10 10 2 2 2 10 10 10 2 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 3 4 5 3 4 5 7 8 9 7 8 9 11 11 -173.362 -53.5037 66.9336 -63.8416 56.0166 176.4539 54.7276 174.5886 -65.3599 -55.3897 64.4713 -175.4772 114.3609 -133.3208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 50 100 0.10000e-02 0.10000e-05 F 11 1.00e+00 50 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 Berny optimization. local minimum Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00230 0.00378 0.00426 0.04967 0.06556 0.06612 0.06766 0.06778 0.14733 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.18752 0.29486 0.29824 0.29902 0.29951 0.31224 0.32386 0.32481 0.32505 0.32515 0.53237 Linear search 1 2 0.00019842 0.00000007 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.89000 2.88315 2.85587 2.09929 2.14762 2.10144 2.14860 2.09911 2.09973 1.83433 1.87468 1.82238 1.80730 1.95749 1.99002 1.95510 1.84176 1.85883 1.85081 1.98713 1.96144 1.95288 1.84114 1.84902 1.86261 1.81213 -3.02574 -0.93382 1.16821 -1.11425 0.97767 3.07970 0.95518 3.04715 -1.14075 -0.96673 1.12524 -3.06265 1.99597 -2.32689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00081 -0.00082 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00081 -0.00082 2.89001 2.88316 2.85587 2.09930 2.14761 2.10144 2.14859 2.09912 2.09973 1.83433 1.87467 1.82238 1.80730 1.95749 1.99002 1.95511 1.84175 1.85883 1.85081 1.98714 1.96144 1.95288 1.84114 1.84902 1.86260 1.81214 -3.02574 -0.93382 1.16822 -1.11425 0.97767 3.07970 0.95521 3.04718 -1.14071 -0.96670 1.12527 -3.06262 1.99516 -2.32771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000907 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.624725e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 2 2 2 6 6 6 10 2 6 10 3 4 5 7 8 9 11 1.5293 1.5257 1.5113 1.1109 1.1365 1.112 1.137 1.1108 1.1111 0.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 6 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 6 10 10 3 4 5 4 5 5 7 8 9 8 9 9 11 107.4114 104.4146 103.5507 112.1559 114.0197 112.0191 105.5249 106.5033 106.0434 113.8544 112.382 111.8917 105.4898 105.941 106.7195 103.8274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 6 6 6 10 10 10 2 2 2 10 10 10 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 3 4 5 3 4 5 7 8 9 7 8 9 11 -173.362 -53.5037 66.9336 -63.8416 56.0166 176.4539 54.7276 174.5886 -65.3599 -55.3897 64.4713 -175.4772 114.3609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:1;2;6;10;3;4;5;7;8;9;11/rA:11nC0C0H0H0H0C0H0H0H0O0H0/rB:;;;;;;;;;;/rC:.2335,1.0431,-.2919;-1.2922,1.1195,-.3652;-1.6549,2.1645,-.4675;-1.742,.5541,-1.2424;-1.7746,.7055,.5472;.6187,-.4329,-.322;.1966,-1.0002,-1.2124;1.7184,-.5821,-.3693;.2614,-.9728,.5811;.7009,1.5584,-1.6335;1.167,2.3817,-1.4162; 0.000000 1.529322 0.000000 2.203257 1.110898 0.000000 2.246179 1.136470 1.789271 0.000000 2.202419 1.112032 1.781170 1.796307 0.000000 1.525698 2.462308 3.454934 2.719230 2.789164 0.000000 2.241333 2.725273 3.741392 2.484956 3.145067 1.136989 0.000000 2.202791 3.458166 4.351158 3.745367 3.833978 1.110802 1.789196 0.000000 2.196934 2.772437 3.822828 3.109659 2.638803 1.111130 1.794799 1.782875 0.000000 1.511260 2.402794 2.697473 2.670102 3.407498 2.385822 2.641609 2.686178 3.391809 0.000000 1.981751 2.957232 2.984986 3.439882 3.913782 3.069163 3.524227 3.191287 4.007689 0.970687 0.000000 8.5176963 8.4662699 4.8219173 0 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:1;2;6;10;3;4;5;7;8;9;11/rA:11nC0C0H0H0H0C0H0H0H0O0H0/rB:;;;;;;;;;;/rC:.2335,1.0431,-.2919;-1.2922,1.1195,-.3652;-1.6549,2.1645,-.4675;-1.742,.5541,-1.2424;-1.7746,.7055,.5472;.6187,-.4329,-.322;.1966,-1.0002,-1.2124;1.7184,-.5821,-.3693;.2614,-.9728,.5811;.7009,1.5584,-1.6335;1.167,2.3817,-1.4162; 0.000000 1.529322 0.000000 2.203257 1.110898 0.000000 2.246179 1.136470 1.789271 0.000000 2.202419 1.112032 1.781170 1.796307 0.000000 1.525698 2.462308 3.454934 2.719230 2.789164 0.000000 2.241333 2.725273 3.741392 2.484956 3.145067 1.136989 0.000000 2.202791 3.458166 4.351158 3.745367 3.833978 1.110802 1.789196 0.000000 2.196934 2.772437 3.822828 3.109659 2.638803 1.111130 1.794799 1.782875 0.000000 1.511260 2.402794 2.697473 2.670102 3.407498 2.385822 2.641609 2.686178 3.391809 0.000000 1.981751 2.957232 2.984986 3.439882 3.913782 3.069163 3.524227 3.191287 4.007689 0.970687 0.000000 8.5176963 8.4662699 4.8219173 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 687 NPtTot= 86878 NUsed= 91843 NTot= 91875 NSgBfM= 95 95 95 95 95 NAtAll= 11 11. 1 Closed 1 1 1 -193.439747548286 -193.493385013416 -0.053637465130 -193.648884147333 -0.155499133917 -193.651937250291 -0.003053102958 -193.652820178102 -0.000882927811 -193.652864466468 -0.000044288366 -193.652875321459 -0.000010854991 -193.652875375177 -0.000000053718 -193.652875376881 -0.000000001703 -193.652875376976 -0.000000000095 -193.652875377000 -0.000000000024 -193.652875377 11 0.8809e-08 2.0106 1.916292209592e+02 -7.067008721630e+02 1.976290662307e+02 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91731 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=14381972. IEnd= 142864 IEndB= 142864 NGot= 2147483648 MDV= 2136967437 LenX= 2136967437 LenY= 2136957971 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814930 -9.955239 -9.954880 -9.929334 -0.839766 -0.635409 -0.573604 -0.443553 -0.362164 -0.338386 -0.320907 -0.296978 -0.292798 -0.253882 -0.251700 -0.157548 -0.072277 0.073735 0.101064 0.113877 0.127554 0.137094 0.165285 0.172942 0.228629 0.241175 0.286692 0.428191 0.458633 0.504598 0.530360 0.533554 0.555533 0.620621 0.636854 0.643140 0.649543 0.656894 0.671939 0.680385 0.702969 0.708875 0.727181 0.770965 0.865791 1.002693 1.016063 1.070528 1.117575 1.205496 1.256039 1.316814 1.350162 1.506945 1.526179 1.565816 1.566807 1.601823 1.652060 1.692326 1.757859 1.787672 1.829679 1.842192 1.849348 1.872298 1.875281 1.957641 2.073701 2.126262 2.149168 2.180546 2.186124 2.262813 2.401590 2.420109 2.450360 2.512893 2.528117 2.599152 2.694628 2.806049 2.842573 2.909643 2.930828 2.990150 3.023732 3.093771 3.126592 3.297677 3.776106 28.780014 15.760580 15.760677 15.778575 2.731410 1.500055 1.382090 1.572327 1.210838 0.949176 1.063117 0.978270 1.624879 1.358160 1.827717 2.238464 1.298261 0.765181 1.048397 0.789382 0.856971 0.845776 0.843860 0.848725 1.826930 1.576501 1.316024 1.407933 1.319206 1.704078 1.965321 1.839092 2.221350 2.334357 2.690222 2.410659 1.960987 2.475732 2.344704 2.229764 2.220713 2.236170 2.226358 2.221730 1.846534 2.341868 3.633125 3.020069 2.536034 2.285285 2.576039 2.719760 2.144000 2.664687 2.333171 2.217558 2.199218 2.456450 2.557118 2.667674 2.860708 2.806043 2.765134 2.879821 2.973084 3.345558 2.795468 2.927027 3.126792 3.274310 3.140799 3.120879 3.258446 4.130412 3.848256 3.550004 3.531429 3.656730 4.206738 3.997782 4.296500 4.416771 4.399931 4.557040 4.606154 4.503303 4.589291 4.645870 4.691506 5.030956 5.744570 1.916292209592D+02 (Enter /usr/local/apps/g09/l716.exe) PT458.900S 2025-02-11T17:02:12.000 -0.63541 -0.57360 -0.44355 -0.36216 -0.33839 -0.32091 -0.29698 -0.29280 -0.25388 -0.25170 -0.15755 -0.07228 0.07373 0.10106 0.11388 0.12755 0.13709 0.16528 0.17294 0.22863 0.24118 0.28669 0.42819 0.45863 0.50460 0.53036 0.53355 0.55553 0.62062 0.63685 0.64314 0.64954 0.65689 0.67194 0.68039 0.70297 0.70887 0.72718 0.77097 0.86579 1.00269 1.01606 1.07053 1.11757 1.20550 1.25604 1.31681 1.35016 1.50695 1.52618 1.56582 1.56681 1.60182 1.65206 1.69233 1.75786 1.78767 1.82968 1.84219 1.84935 1.87230 1.87528 1.95764 2.07370 2.12626 2.14917 2.18055 2.18612 2.26281 2.40159 2.42011 2.45036 2.51289 2.52812 2.59915 2.69463 2.80605 2.84257 2.90964 2.93083 2.99015 3.02373 3.09377 3.12659 3.29768 3.77611 1 2 3 4 5 6 7 8 9 10 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0.01077 -0.00429 0.00554 -0.00024 0.00026 -0.00236 -0.00637 0.02033 0.00239 0.00274 0.00139 -0.00583 -0.00144 -0.00498 -0.00286 0.00011 -0.00040 0.00370 -0.00977 -0.00326 -0.00582 0.00179 -0.00599 0.07791 0.03579 -0.01825 0.03546 -0.00423 -0.00677 -0.01248 0.00568 -0.03107 0.01688 -0.01272 0.03857 -0.00676 -0.00924 0.03282 -0.00451 0.01693 -0.04077 0.11463 0.03308 -0.35528 0.07203 -0.01599 -0.38129 0.16101 -0.09679 0.09140 0.44674 0.04742 0.22932 -0.00405 0.29906 0.08693 -0.24691 0.34925 0.32178 0.03449 -0.01208 -0.16754 -0.25137 0.06770 0.04476 0.13128 0.13991 0.00458 -0.00034 -0.02847 -0.15420 -0.00487 -0.00153 0.01839 0.00266 -0.00914 0.15204 0.00216 -0.12996 -0.20539 -0.05402 -0.36210 0.19756 -0.23709 1 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3PX 3PY 3PZ 4 H 1S 2S 3PX 3PY 3PZ 5 H 1S 2S 3PX 3PY 3PZ 6 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 11 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 1 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3PX|3PY|3PZ|4 H 1S|2S|3PX|3PY|3PZ|5 H 1S|2S|3PX|3PY|3PZ|6 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3PX|3PY|3PZ 1.98721 0.89778 0.55379 0.64375 0.66233 0.61093 0.28804 0.33395 0.41661 0.01433 0.00863 0.00826 0.01409 0.00636 1.98609 0.92117 0.09169 0.71789 0.67296 0.66566 0.30681 0.29157 0.28385 0.00497 0.00895 0.00444 0.00569 0.00803 0.76261 0.25148 0.00479 0.01125 0.00510 0.75714 0.33224 0.00493 0.00643 0.00887 0.76051 0.24937 0.00550 0.00602 0.00985 1.98607 0.91989 0.09490 0.68033 0.71238 0.66654 0.29242 0.30318 0.28414 0.00499 0.00258 0.01078 0.00825 0.00556 0.75715 0.33051 0.00558 0.00566 0.00900 0.76250 0.25075 0.01179 0.00426 0.00505 0.76059 0.24548 0.00573 0.00589 0.00979 1.98923 1.07897 0.70838 1.03226 0.89690 0.91061 0.68626 0.50703 0.59213 0.00398 0.00161 0.00204 0.00129 0.00214 0.69778 0.09148 0.02176 0.02720 0.01526 Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 C C H H H C H H H O H -0.446073 0.030227 -0.035237 -0.109611 -0.031251 0.028007 -0.107895 -0.034348 -0.027480 -0.412845 0.146507 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 10 C C C O -0.446073 -0.145871 -0.141716 -0.266339 -1.00000 -1.86674190e-01 -1.50141483e+00 1.03172152e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4745 -3.8162 2.6224 4.6546 -32.4728 -33.8350 -36.3927 0.8588 -0.8586 0.2533 1.7607 0.3985 -2.1592 0.8588 -0.8586 0.2533 7.0466 -60.8075 65.6746 4.3348 -21.6335 19.3827 -0.7906 -27.3145 15.6424 -2.4467 -199.7026 -246.0462 -188.2464 27.5882 7.3865 35.5149 41.5176 16.5537 69.6546 -71.8192 -62.7450 -76.9508 16.4581 -3.9985 7.1632 0 -193.6528754 8.809E-9 1.798E-5 1.3090222,0.2962808,-1.605303,0.6385162,-0.6383431,0.188289 C01 [X(C3H7O1)] -0.1214525 -0.0070208 -0.2579614 0.000004450 0.000000124 0.000000776 0.000002075 0.000010755 -0.000021094 0.000014659 0.000018604 -0.000033032 0.000008535 0.000012039 -0.000018899 -0.000013901 0.000027178 -0.000020786 -0.000016799 -0.000007085 0.000016247 -0.000007828 -0.000008525 0.000019914 -0.000014093 -0.000018618 0.000034313 -0.000031392 0.000004723 0.000019481 0.000025724 -0.000019449 0.000003313 0.000028570 -0.000019747 -0.000000235 52.0315 AuxInfo=1/0/N:1;2;6;10;3;4;5;7;8;9;11/rA:11nC0C0H0H0H0C0H0H0H0O0H0/rB:;;;;;;;;;;/rC:.2335,1.0431,-.2919;-1.2922,1.1195,-.3652;-1.6549,2.1645,-.4675;-1.742,.5541,-1.2424;-1.7746,.7055,.5472;.6187,-.4329,-.322;.1966,-1.0002,-1.2124;1.7184,-.5821,-.3693;.2614,-.9728,.5811;.7009,1.5584,-1.6335;1.167,2.3817,-1.4162; Gaussian 09 GINC-HCN136 AMRJ.CORREO.UGR.ES opt freq AM64L-G09RevB.01 RTPSSTPSS SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RTPSSTPSS/SVP Freq 0 0 0 0 0 0 0 0 0 0 0 52.0315 AuxInfo=1/0/N:1;2;6;10;3;4;5;7;8;9;11/rA:11nC0C0H0H0H0C0H0H0H0O0H0/rB:;;;;;;;;;;/rC:.2335,1.0431,-.2919;-1.2922,1.1195,-.3652;-1.6549,2.1645,-.4675;-1.742,.5541,-1.2424;-1.7746,.7055,.5472;.6187,-.4329,-.322;.1966,-1.0002,-1.2124;1.7184,-.5821,-.3693;.2614,-.9728,.5811;.7009,1.5584,-1.6335;1.167,2.3817,-1.4162; opt freq Redundant internal coordinates taken from checkpoint file: -1 1 C C H H H C H H H O H 0 0 0 0 0 0 0 0 0 0 0 0.233502 -1.292152 -1.65487 -1.742035 -1.77463 0.618678 0.196619 1.718386 0.261396 0.700866 1.166994 1.043093 1.119484 2.164501 0.554084 0.705544 -0.432877 -1.000177 -0.582149 -0.972769 1.558432 2.381685 -0.291884 -0.365174 -0.467493 -1.242381 0.547232 -0.32197 -1.212353 -0.369322 0.581067 -1.633489 -1.416207 1 2 3 4 5 6 7 8 9 10 11 12 12 1 1 1 12 1 1 1 16 1 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 1 1 1 0 1 1 1 0 1 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 (Enter /usr/local/apps/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 2 2 2 6 6 6 10 2 6 10 3 4 5 7 8 9 11 1.5293 1.5257 1.5113 1.1109 1.1365 1.112 1.137 1.1108 1.1111 0.9707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 6 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 6 10 10 3 4 5 4 5 5 7 8 9 8 9 9 11 107.4114 104.4146 103.5507 112.1559 114.0197 112.0191 105.5249 106.5033 106.0434 113.8544 112.382 111.8917 105.4898 105.941 106.7195 103.8274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 6 6 6 10 10 10 2 2 2 10 10 10 2 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 10 3 4 5 3 4 5 7 8 9 7 8 9 11 11 -173.362 -53.5037 66.9336 -63.8416 56.0166 176.4539 54.7276 174.5886 -65.3599 -55.3897 64.4713 -175.4772 114.3609 -133.3208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00072 0.00555 0.00611 0.04916 0.05430 0.05529 0.05734 0.05792 0.10466 0.11039 0.11214 0.11313 0.12362 0.13138 0.13388 0.15864 0.18032 0.23764 0.25036 0.26530 0.27238 0.29752 0.31119 0.31676 0.31817 0.32200 0.49852 Angle between quadratic step and forces= 64.58 degrees. 1 2 0.00059368 0.00000074 0.00000084 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.89000 2.88315 2.85587 2.09929 2.14762 2.10144 2.14860 2.09911 2.09973 1.83433 1.87468 1.82238 1.80730 1.95749 1.99002 1.95510 1.84176 1.85883 1.85081 1.98713 1.96144 1.95288 1.84114 1.84902 1.86261 1.81213 -3.02574 -0.93382 1.16821 -1.11425 0.97767 3.07970 0.95518 3.04715 -1.14075 -0.96673 1.12524 -3.06265 1.99597 -2.32689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00009 -0.00013 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00009 0.00009 0.00014 -0.00002 -0.00003 0.00002 0.00010 0.00009 0.00012 0.00006 0.00005 0.00009 -0.00258 -0.00262 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00009 -0.00013 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00009 0.00009 0.00014 -0.00002 -0.00003 0.00002 0.00010 0.00009 0.00012 0.00006 0.00005 0.00009 -0.00258 -0.00262 2.89005 2.88311 2.85587 2.09930 2.14760 2.10145 2.14860 2.09912 2.09972 1.83434 1.87467 1.82247 1.80717 1.95748 1.99001 1.95512 1.84176 1.85879 1.85084 1.98712 1.96145 1.95287 1.84114 1.84901 1.86263 1.81214 -3.02565 -0.93373 1.16835 -1.11427 0.97764 3.07973 0.95527 3.04724 -1.14062 -0.96667 1.12529 -3.06257 1.99339 -2.32950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002734 0.000594 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.033570e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 2 2 2 6 6 6 10 2 6 10 3 4 5 7 8 9 11 1.5293 1.5257 1.5113 1.1109 1.1365 1.112 1.137 1.1108 1.1111 0.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 6 1 1 1 3 3 4 1 1 1 7 7 8 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 6 10 10 3 4 5 4 5 5 7 8 9 8 9 9 11 107.4114 104.4146 103.5507 112.1559 114.0197 112.0191 105.5249 106.5033 106.0434 113.8544 112.382 111.8917 105.4898 105.941 106.7195 103.8274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 6 6 6 10 10 10 2 2 2 10 10 10 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 6 6 10 3 4 5 3 4 5 7 8 9 7 8 9 11 -173.362 -53.5037 66.9336 -63.8416 56.0166 176.4539 54.7276 174.5886 -65.3599 -55.3897 64.4713 -175.4772 114.3609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 11 11 11 1.00e+00 50 F IExCor= 2523 DFT=T Ex=TPSS Corr=TPSS ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.529322 0.000000 2.203257 1.110898 0.000000 2.246179 1.136470 1.789271 0.000000 2.202419 1.112032 1.781170 1.796307 0.000000 1.525698 2.462308 3.454934 2.719230 2.789164 0.000000 2.241333 2.725273 3.741392 2.484956 3.145067 1.136989 0.000000 2.202791 3.458166 4.351158 3.745367 3.833978 1.110802 1.789196 0.000000 2.196934 2.772437 3.822828 3.109659 2.638803 1.111130 1.794799 1.782875 0.000000 1.511260 2.402794 2.697473 2.670102 3.407498 2.385822 2.641609 2.686178 3.391809 0.000000 1.981751 2.957232 2.984986 3.439882 3.913782 3.069163 3.524227 3.191287 4.007689 0.970687 0.000000 8.5176963 8.4662699 4.8219173 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 687 NPtTot= 86878 NUsed= 91843 NTot= 91875 NSgBfM= 95 95 95 95 95 NAtAll= 11 11. 1 Closed 1 1 1 -193.652875377000 -193.652875377 1 0.1458e-08 2.0106 1.916292208986e+02 -7.067008700758e+02 1.976290642041e+02 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 91731 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=14381972. IEnd= 142864 IEndB= 142864 NGot= 2147483648 MDV= 2136967437 LenX= 2136967437 LenY= 2136957971 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Forming Gx(P) for the SCF density, NAtomX= 11. Integral derivatives from FoFDir/FoFCou, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 2147483456. G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 3507 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. FoFDir/FoFCou used for L=0 through L=2. Minotr: Closed shell wavefunction. IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2147483534 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11222370. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 3.49D-15 2.78D-09 XBig12= 6.16D+01 3.96D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.49D-15 2.78D-09 XBig12= 6.82D+00 8.06D-01. 33 vectors produced by pass 2 Test12= 3.49D-15 2.78D-09 XBig12= 7.12D-02 4.72D-02. 33 vectors produced by pass 3 Test12= 3.49D-15 2.78D-09 XBig12= 5.27D-05 1.69D-03. 31 vectors produced by pass 4 Test12= 3.49D-15 2.78D-09 XBig12= 1.23D-08 1.89D-05. 7 vectors produced by pass 5 Test12= 3.49D-15 2.78D-09 XBig12= 2.66D-12 2.54D-07. 1 vectors produced by pass 6 Test12= 3.49D-15 2.78D-09 XBig12= 3.88D-16 3.73D-09. Inverted reduced A of dimension 171 with in-core refinement. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814930 -9.955239 -9.954880 -9.929334 -0.839766 -0.635409 -0.573604 -0.443553 -0.362164 -0.338386 -0.320907 -0.296978 -0.292798 -0.253882 -0.251700 -0.157548 -0.072277 0.073735 0.101064 0.113877 0.127554 0.137094 0.165285 0.172942 0.228629 0.241175 0.286692 0.428191 0.458633 0.504598 0.530360 0.533554 0.555533 0.620621 0.636854 0.643140 0.649543 0.656894 0.671939 0.680385 0.702969 0.708875 0.727181 0.770965 0.865791 1.002693 1.016063 1.070528 1.117575 1.205496 1.256039 1.316814 1.350162 1.506945 1.526179 1.565816 1.566807 1.601823 1.652060 1.692326 1.757859 1.787672 1.829679 1.842192 1.849348 1.872298 1.875281 1.957641 2.073701 2.126262 2.149168 2.180546 2.186124 2.262813 2.401590 2.420109 2.450360 2.512893 2.528117 2.599152 2.694628 2.806049 2.842573 2.909643 2.930828 2.990150 3.023732 3.093771 3.126592 3.297677 3.776106 28.780014 15.760580 15.760677 15.778575 2.731410 1.500055 1.382090 1.572327 1.210838 0.949176 1.063117 0.978270 1.624879 1.358160 1.827717 2.238464 1.298261 0.765181 1.048397 0.789382 0.856971 0.845776 0.843860 0.848725 1.826930 1.576501 1.316024 1.407933 1.319206 1.704078 1.965321 1.839093 2.221351 2.334357 2.690222 2.410659 1.960987 2.475733 2.344704 2.229764 2.220713 2.236170 2.226358 2.221730 1.846534 2.341868 3.633125 3.020069 2.536034 2.285285 2.576039 2.719760 2.144000 2.664687 2.333171 2.217558 2.199218 2.456450 2.557118 2.667674 2.860708 2.806043 2.765134 2.879821 2.973084 3.345558 2.795468 2.927027 3.126792 3.274310 3.140799 3.120879 3.258446 4.130412 3.848256 3.550004 3.531429 3.656730 4.206738 3.997782 4.296500 4.416771 4.399931 4.557040 4.606154 4.503303 4.589291 4.645870 4.691506 5.030956 5.744570 1.916292208986D+02 71.583 3.414 74.393 4.158 5.207 60.018 76.576 6.977 80.774 2.589 3.853 67.307 (Enter /usr/local/apps/g09/l716.exe) PT671.900S 2025-02-11T17:02:24.000 -0.63541 -0.57360 -0.44355 -0.36216 -0.33839 -0.32091 -0.29698 -0.29280 -0.25388 -0.25170 -0.15755 -0.07228 0.07373 0.10106 0.11388 0.12755 0.13709 0.16528 0.17294 0.22863 0.24118 0.28669 0.42819 0.45863 0.50460 0.53036 0.53355 0.55553 0.62062 0.63685 0.64314 0.64954 0.65689 0.67194 0.68039 0.70297 0.70887 0.72718 0.77097 0.86579 1.00269 1.01606 1.07053 1.11757 1.20550 1.25604 1.31681 1.35016 1.50695 1.52618 1.56582 1.56681 1.60182 1.65206 1.69233 1.75786 1.78767 1.82968 1.84219 1.84935 1.87230 1.87528 1.95764 2.07370 2.12626 2.14917 2.18055 2.18612 2.26281 2.40159 2.42011 2.45036 2.51289 2.52812 2.59915 2.69463 2.80605 2.84257 2.90964 2.93083 2.99015 3.02373 3.09377 3.12659 3.29768 3.77611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81493 -9.95524 -9.95488 -9.92933 -0.83977 -0.63541 -0.57360 -0.44355 -0.36216 -0.33839 -0.32091 -0.29698 -0.29280 -0.25388 -0.25170 -0.15755 -0.07228 0.07373 0.10106 0.11388 0.12755 0.13709 0.16528 0.17294 0.22863 0.24118 0.28669 0.42819 0.45863 0.50460 0.53036 0.53355 0.55553 0.62062 0.63685 0.64314 0.64954 0.65689 0.67194 0.68039 0.70297 0.70887 0.72718 0.77097 0.86579 1.00269 1.01606 1.07053 1.11757 1.20550 1.25604 1.31681 1.35016 1.50695 1.52618 1.56582 1.56681 1.60182 1.65206 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0.17041 -0.07059 -0.10804 0.01611 -0.02531 -0.05019 -0.18749 -0.08489 0.06460 -0.10842 0.04835 0.11252 0.04118 0.58756 0.03847 -0.00529 -0.05222 -0.02000 0.00746 0.00530 -0.00366 0.04645 -0.05902 -0.00034 0.07455 -0.38248 0.24165 0.15676 0.07983 0.11182 -0.52997 -0.00247 0.00013 -0.00002 -0.00061 -0.02560 0.00983 0.00010 0.01320 -0.01013 -0.00120 -0.00211 0.00126 -0.01200 -0.00372 -0.00631 -0.01384 0.00155 -0.00026 0.00279 0.00009 0.00269 0.00243 0.00145 0.00336 0.00656 0.00654 -0.00897 -0.01154 0.00794 -0.01926 -0.01495 -0.00798 -0.01457 0.15331 -0.04219 -0.00403 0.01747 -0.06615 -0.06137 0.02327 0.00088 -0.03932 -0.00368 -0.04268 -0.09952 -0.01409 0.09612 0.02386 0.20335 0.14254 0.17011 0.06274 -0.02802 -0.04927 -0.38551 -0.04266 -0.04514 -0.01197 -0.22641 -0.04693 -0.10353 0.02215 0.05480 0.03901 -0.04134 -0.05167 0.09062 0.05658 0.05703 -0.22752 0.01826 -0.00259 0.18162 0.99855 0.05914 0.00569 0.02492 -0.05101 0.01486 0.02646 -0.02452 -0.00658 0.00393 -0.00553 -0.03145 0.26840 -0.01070 -0.08816 0.13066 0.23608 -0.92273 -0.00121 -0.00019 -0.00016 0.00057 -0.00466 0.00339 -0.00003 0.01077 -0.00429 0.00554 -0.00024 0.00026 -0.00236 -0.00637 0.02033 0.00239 0.00274 0.00139 -0.00583 -0.00144 -0.00498 -0.00286 0.00011 -0.00040 0.00370 -0.00977 -0.00326 -0.00582 0.00179 -0.00599 0.07791 0.03579 -0.01825 0.03546 -0.00423 -0.00677 -0.01248 0.00568 -0.03107 0.01688 -0.01272 0.03857 -0.00676 -0.00924 0.03282 -0.00451 0.01693 -0.04077 0.11463 0.03308 -0.35528 0.07203 -0.01599 -0.38129 0.16101 -0.09679 0.09140 0.44674 0.04742 0.22932 -0.00405 0.29906 0.08693 -0.24691 0.34925 0.32178 0.03449 -0.01208 -0.16754 -0.25137 0.06770 0.04476 0.13128 0.13991 0.00458 -0.00034 -0.02847 -0.15420 -0.00487 -0.00153 0.01839 0.00266 -0.00914 0.15204 0.00216 -0.12996 -0.20539 -0.05402 -0.36210 0.19756 -0.23709 1 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3PX 3PY 3PZ 4 H 1S 2S 3PX 3PY 3PZ 5 H 1S 2S 3PX 3PY 3PZ 6 C 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 O 1S 2S 3S 4PX 4PY 4PZ 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 11 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 1 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3PX|3PY|3PZ|4 H 1S|2S|3PX|3PY|3PZ|5 H 1S|2S|3PX|3PY|3PZ|6 C 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 O 1S|2S|3S|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3PX|3PY|3PZ 1.98721 0.89778 0.55379 0.64375 0.66233 0.61093 0.28804 0.33395 0.41661 0.01433 0.00863 0.00826 0.01409 0.00636 1.98609 0.92117 0.09169 0.71789 0.67296 0.66566 0.30681 0.29157 0.28385 0.00497 0.00895 0.00444 0.00569 0.00803 0.76261 0.25148 0.00479 0.01125 0.00510 0.75714 0.33224 0.00493 0.00643 0.00887 0.76051 0.24937 0.00550 0.00602 0.00985 1.98607 0.91989 0.09490 0.68033 0.71238 0.66654 0.29242 0.30318 0.28414 0.00499 0.00258 0.01078 0.00825 0.00556 0.75715 0.33051 0.00558 0.00566 0.00900 0.76250 0.25075 0.01179 0.00426 0.00505 0.76059 0.24548 0.00573 0.00589 0.00979 1.98923 1.07897 0.70838 1.03226 0.89690 0.91061 0.68626 0.50703 0.59213 0.00398 0.00161 0.00204 0.00129 0.00214 0.69778 0.09148 0.02176 0.02720 0.01526 Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 C C H H H C H H H O H -0.446073 0.030227 -0.035237 -0.109611 -0.031251 0.028007 -0.107895 -0.034348 -0.027480 -0.412845 0.146507 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 6 10 C C C O -0.446073 -0.145872 -0.141716 -0.266339 -1.00000 -1.86674066e-01 -1.50141481e+00 1.03172157e+00 7.15830103e+01 3.41413013e+00 7.43934620e+01 4.15788517e+00 5.20663906e+00 6.00182364e+01 -0.0006 0.0005 0.0008 22.3966 36.2326 62.6854 111.9603 281.1761 300.3668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 111.7187 281.0340 300.3239 357.6262 390.9615 424.8948 748.4415 852.4188 890.6869 985.0832 1032.0096 1082.0887 1116.4645 1158.0820 1335.6816 1354.7348 1419.5337 1430.4059 1443.5909 1450.8689 2629.4590 2653.4931 2942.7655 2949.7823 2986.5841 2992.9868 3727.0978 1.1219 1.0321 1.0668 2.1010 2.8328 2.2841 5.4573 3.0309 1.5798 1.2472 1.3857 1.6437 2.8071 1.6468 1.2739 1.2437 1.0577 1.0553 1.0500 1.0491 1.0671 1.0631 1.0607 1.0598 1.1009 1.1002 1.0678 0.0082 0.0480 0.0567 0.1583 0.2551 0.2430 1.8011 1.2976 0.7384 0.7130 0.8695 1.1339 2.0616 1.3013 1.3390 1.3448 1.2557 1.2722 1.2892 1.3012 4.3470 4.4102 5.4121 5.4332 5.7854 5.8070 8.7396 96.0101 0.3776 2.8236 3.5160 0.4697 31.9829 170.8813 112.6083 4.6108 19.6650 61.2714 35.4692 14.1200 77.3797 19.0881 5.7278 11.9901 1.5314 12.8260 2.9090 267.2863 1428.5960 154.0542 97.9579 131.7279 155.0453 52.2101 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.00 -0.03 0.01 -0.06 -0.04 0.01 -0.01 0.02 -0.01 -0.05 0.06 0.01 0.01 -0.01 0.06 0.01 0.06 -0.06 0.05 -0.01 0.85 -0.50 0.11 0.00 0.00 0.00 -0.01 0.00 0.03 0.07 -0.02 -0.34 -0.10 -0.28 0.25 0.01 0.36 0.20 0.02 0.00 -0.03 0.33 0.16 -0.27 0.03 -0.04 0.38 -0.35 -0.10 -0.24 -0.01 0.00 0.00 0.09 -0.06 0.01 0.01 0.01 0.00 0.01 0.02 0.02 -0.05 0.04 0.45 0.03 0.37 -0.21 0.03 -0.37 -0.15 0.02 0.01 0.02 0.33 0.10 -0.18 0.03 -0.02 0.40 -0.31 -0.04 -0.14 -0.02 -0.03 -0.03 0.00 -0.03 -0.09 -0.07 -0.09 0.05 -0.05 0.16 -0.05 0.27 0.27 -0.09 -0.12 0.32 -0.12 -0.28 0.30 -0.11 0.17 -0.03 -0.03 0.29 -0.09 -0.05 0.21 0.29 -0.12 0.39 -0.20 -0.04 -0.08 -0.08 0.06 -0.06 -0.08 0.04 0.11 -0.09 -0.01 0.15 0.02 -0.09 0.33 0.07 -0.22 0.24 0.07 -0.17 -0.08 0.13 -0.17 -0.01 -0.15 0.11 -0.02 -0.25 0.18 -0.03 -0.37 0.29 -0.21 0.09 0.16 -0.18 0.16 -0.01 -0.32 0.22 0.04 0.09 0.11 0.19 0.09 -0.03 -0.06 0.00 -0.08 -0.24 0.51 -0.12 -0.19 -0.14 -0.06 -0.20 -0.04 0.08 -0.06 -0.21 0.44 -0.19 -0.06 -0.04 -0.23 -0.02 -0.13 -0.18 -0.11 -0.11 0.04 0.02 -0.11 -0.24 0.02 0.03 0.35 -0.20 0.01 0.06 -0.17 0.00 -0.06 0.11 0.02 -0.03 -0.51 0.03 -0.09 0.04 -0.19 0.06 0.00 0.10 -0.03 0.04 -0.16 -0.05 0.14 -0.48 -0.07 0.13 0.14 -0.32 0.08 0.13 -0.12 0.19 0.19 -0.08 -0.20 0.05 -0.03 -0.42 -0.02 -0.01 -0.17 -0.01 0.03 -0.12 0.00 0.00 0.11 -0.14 -0.05 -0.05 -0.20 0.10 0.07 -0.57 0.03 -0.07 0.12 0.05 -0.03 -0.03 0.13 0.08 0.05 -0.43 -0.06 0.09 -0.01 0.08 0.08 -0.07 -0.39 -0.07 0.05 0.03 -0.18 0.12 0.55 -0.11 0.10 -0.04 -0.13 0.05 0.18 -0.04 -0.09 0.01 0.26 -0.05 0.21 -0.50 -0.07 -0.02 0.01 0.01 -0.04 0.04 -0.05 0.00 -0.01 -0.01 0.00 0.06 0.09 -0.30 -0.07 -0.20 0.55 -0.14 -0.05 -0.23 -0.10 -0.10 -0.05 -0.01 -0.08 0.23 -0.45 0.05 0.00 0.30 0.18 0.04 0.21 0.09 0.01 -0.01 0.00 0.01 -0.01 0.02 -0.01 0.02 0.12 0.03 -0.07 -0.06 0.27 0.04 0.13 -0.31 0.08 0.05 0.17 0.09 0.09 -0.06 -0.01 -0.08 0.15 -0.38 0.09 -0.02 0.24 0.16 0.04 0.23 0.11 0.01 0.01 0.02 0.14 0.11 -0.60 -0.03 -0.07 0.14 0.00 0.09 -0.09 -0.39 -0.03 0.12 -0.07 -0.17 0.14 0.44 -0.08 0.07 0.08 0.04 -0.09 -0.15 -0.09 0.12 0.04 -0.30 0.13 -0.16 0.43 0.06 -0.02 -0.02 -0.03 -0.08 -0.09 0.36 0.32 -0.12 0.02 -0.11 0.01 -0.08 -0.25 -0.01 0.11 -0.35 -0.02 0.12 0.05 0.02 0.03 -0.14 0.07 0.04 0.22 0.09 -0.14 -0.06 0.63 -0.03 0.16 -0.07 0.06 -0.04 0.00 -0.01 -0.08 -0.06 0.30 0.01 0.20 0.02 0.01 -0.08 -0.01 0.31 0.04 0.05 -0.09 0.15 -0.06 -0.03 0.13 0.06 -0.03 -0.06 -0.06 0.13 -0.24 0.04 0.00 0.05 0.11 0.09 0.04 0.06 -0.01 -0.05 -0.03 -0.19 -0.17 0.79 -0.02 0.02 0.00 0.13 0.00 0.01 -0.40 -0.16 -0.02 -0.47 0.09 0.17 -0.48 0.04 -0.26 0.02 -0.08 -0.01 -0.11 0.25 -0.09 0.05 0.23 0.02 -0.09 0.26 0.14 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 0.01 0.07 0.00 0.00 -0.22 -0.09 0.03 -0.26 0.02 0.13 -0.27 0.03 -0.15 -0.03 0.12 -0.01 0.14 -0.44 0.21 -0.08 -0.41 0.04 0.17 -0.46 -0.25 0.00 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