Gaussian 16 GINC-O0642 RABBANI15 Checkingoptimization ES64L-G16RevA.03 3-Jan-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 145 145 1017 (5D, 7F) def2TZVP 96 96 C1[X(CH4Mo6O22Pt)] C1[X(CH4Mo6O22Pt)] RM06L def2TZVP FTS #p guess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze)freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134.7155000000002 AuxInfo=1/1/N:32,33;2;3;5;21;4;6;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;31;1;34/CRV:1.1,2.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HOC2O1H/rB:;;;;s1;s6;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s5s21;s1;s32;s1;/rC:-.9013,-1.6583,-.506;4.2567,-.2203,.7586;2.0233,2.4966,.7869;-2.8684,-.7281,2.1603;-.6076,2.0331,-1.8139;1.979,-2.0155,-.7996;1.8286,-.3802,.3786;5.9416,-.1138,.5505;1.0677,1.8389,2.0375;-.8381,-.429,1.1339;1.0912,2.5671,-.7582;3.8152,-1.5481,-.5611;-.4714,3.3407,-2.8972;-2.4175,1.5023,-2.1063;-2.2409,-2.4608,1.2332;4.0222,-.81,2.3321;1.7898,-3.5753,-.1578;1.8055,-2.101,-2.4872;-.7023,.5267,.9887;-3.0309,-2.9332,.9514;-3.1642,1.289,-.3174;-3.033,1.0671,1.6703;-4.4705,-1.3131,2.29;-4.5639,2.253,-.4183;-3.5126,-.4231,-.4328;-2.2491,-.7629,3.7385;3.7132,1.5755,.6095;.18,.5637,-2.3954;2.4349,4.0907,1.2349;1.1156,-.3654,1.0428;-1.3661,2.1158,-.0275;-.9788,-2.796,-1.9345;-1.0632,-3.4983,-2.8356;-.2156,-.5909,-1.5608;/R:/0/N:32,2,3,4,6,5,21,33,8,16,9,29,15,23,26,7,17,18,13,28,24,25,27,12,11,22,14,31,10,1/E:(9,10)(11,12)(14,15)(17,18)(19,20)(21,22)(27,28)/CRV:1.2,8.1,9.1,10.1,11.1,12.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,29.3 g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.34704631/Gau-12092.inp" -scrdir="/tmp/slurmtmp.34704631/" nprocshared=28 mem=110gb chk=run.chk #p guess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m0 1/5=1,10=3,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,71=1,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,17=20,38=6,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,14=-2,25=1,30=1,71=1,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization Redundant internal coordinates found in file. (old form). 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 34 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 1 98 16 16 16 16 16 16 16 16 1 16 12 16 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 12.0000000 15.9949146 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1176.2400000 206.6400000 206.6400000 206.6400000 206.6400000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 5.6000000 3.6000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 1174 A 1017 A 1688 1174 5089.9034436418 34 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 4 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03361 0.00146 0.00188 0.00373 0.00474 0.00592 0.00628 0.00875 0.01092 0.01196 0.01367 0.01720 0.01999 0.02415 0.03146 0.03227 0.03507 0.03594 0.03971 0.04268 0.04493 0.04816 0.04967 0.05906 0.06331 0.06540 0.06959 0.07252 0.07875 0.08101 0.08546 0.08774 0.08941 0.09310 0.09630 0.09943 0.10325 0.10622 0.10789 0.11323 0.11732 0.12103 0.12256 0.12886 0.13211 0.13528 0.13831 0.13933 0.14339 0.14857 0.15131 0.15496 0.15687 0.16205 0.16315 0.16606 0.16827 0.17418 0.17887 0.18048 0.18283 0.18900 0.19294 0.19490 0.20276 0.21817 0.23470 0.26561 0.27440 0.28979 0.29615 0.32333 0.35612 0.36283 0.38762 0.43565 0.44086 0.44659 0.45605 0.45819 0.46693 0.48250 0.49139 0.49840 0.51028 0.52390 0.52700 0.53262 0.53883 0.55314 0.75435 1.13101 1.20587 2.53363 6.29111 22.18971 3.277129262e-11 0.00000000e+00 Linear search 1 2 0.00005175 0.00000009 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 5.49650 3.87752 3.45164 3.17485 3.21475 3.63176 3.20652 3.55851 3.22366 3.41415 3.65074 3.22421 3.88660 3.53760 3.23172 3.20416 3.91001 3.21740 3.59940 5.77213 3.35163 3.65943 3.82520 3.61205 3.20750 3.20983 1.84120 1.84379 3.69395 1.81911 3.77434 3.21695 3.30609 3.78916 2.71924 2.16558 1.70161 1.45393 1.17317 1.68206 1.49045 1.75916 1.84664 1.78865 1.94469 2.13773 1.94487 1.93114 1.95431 1.87803 1.97443 1.88836 1.83115 2.36865 1.60635 1.86583 1.83567 1.87115 1.83871 1.63265 2.76385 2.09614 1.58338 1.41224 1.76531 2.17052 1.97667 2.18559 1.70785 1.35507 1.90970 2.11560 1.33730 2.70316 1.53823 1.58148 1.36684 2.11508 2.22801 1.85722 1.80557 1.89529 2.05155 2.06920 2.58405 2.06827 1.87181 2.04378 2.11538 1.95210 2.67824 1.76895 1.68894 1.30717 1.75313 1.54716 1.41430 1.96494 2.10623 2.21173 1.95221 2.34406 3.15555 3.17575 3.11368 3.13095 -0.30378 -0.37200 1.83778 -2.55028 2.86572 2.79750 -1.27590 0.61922 1.33328 1.26505 -2.80835 -0.91323 1.44895 0.26611 -3.10455 1.22600 -1.14159 -3.08484 1.25039 -1.11713 -0.15179 2.05718 -2.20514 0.66627 -1.53036 2.69822 -1.73306 0.26196 2.12454 0.39077 -1.51721 2.81493 2.69821 0.37809 0.36656 -1.60660 0.51440 -0.15451 1.99635 -1.90279 -2.22927 -0.07841 2.30564 1.63786 -2.49447 -0.11042 0.65269 -2.51846 -0.73400 2.05301 0.25859 0.19082 -1.89241 2.39512 -1.71838 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0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00005 -0.00003 -0.00003 -0.00004 -0.00007 -0.00004 -0.00004 -0.00003 -0.00006 -0.00004 -0.00004 0.00004 0.00008 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00003 -0.00020 -0.00020 -0.00020 -0.00006 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00020 0.00026 0.00023 0.00020 0.00019 -0.00005 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00000 5.49650 3.87752 3.45164 3.17490 3.21475 3.63176 3.20652 3.55852 3.22366 3.41415 3.65073 3.22421 3.88660 3.53761 3.23172 3.20416 3.91000 3.21740 3.59940 5.77214 3.35164 3.65943 3.82521 3.61205 3.20750 3.20983 1.84120 1.84379 3.69396 1.81911 3.77433 3.21695 3.30610 3.78915 2.71918 2.16558 1.70161 1.45394 1.17314 1.68205 1.49045 1.75915 1.84664 1.78864 1.94469 2.13775 1.94486 1.93114 1.95430 1.87804 1.97443 1.88836 1.83116 2.36865 1.60635 1.86584 1.83567 1.87115 1.83871 1.63264 2.76385 2.09614 1.58340 1.41223 1.76530 2.17052 1.97666 2.18560 1.70786 1.35507 1.90971 2.11559 1.33730 2.70316 1.53824 1.58148 1.36684 2.11507 2.22802 1.85722 1.80557 1.89529 2.05155 2.06919 2.58402 2.06827 1.87182 2.04378 2.11536 1.95211 2.67824 1.76895 1.68893 1.30716 1.75314 1.54716 1.41430 1.96493 2.10621 2.21175 1.95221 2.34407 3.15554 3.17576 3.11369 3.13095 -0.30380 -0.37206 1.83775 -2.55032 2.86569 2.79744 -1.27594 0.61917 1.33324 1.26499 -2.80839 -0.91327 1.44900 0.26619 -3.10455 1.22600 -1.14159 -3.08481 1.25043 -1.11710 -0.15198 2.05698 -2.20533 0.66620 -1.53041 2.69816 -1.73311 0.26192 2.12450 0.39076 -1.51722 2.81492 2.69842 0.37835 0.36678 -1.60640 0.51459 -0.15456 1.99629 -1.90285 -2.22929 -0.07844 2.30560 1.63783 -2.49450 -0.11046 0.65271 -2.51845 -0.73399 2.05303 0.25863 0.19083 -1.89240 2.39513 -1.71838 -1.51843 2.23789 0.27055 -1.95537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000232 0.000052 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.975071e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 21 28 32 6 10 32 34 8 12 16 27 9 11 27 29 15 22 23 26 11 13 14 21 28 31 7 12 17 18 30 19 21 20 22 24 25 31 34 33 2.9086 2.0519 1.8265 1.6801 1.7012 1.9218 1.6968 1.8831 1.7059 1.8067 1.9319 1.7062 2.0567 1.872 1.7101 1.6956 2.0691 1.7026 1.9047 3.0545 1.7736 1.9365 2.0242 1.9114 1.6973 1.6986 0.9743 0.9757 1.9548 0.9626 1.9973 1.7023 1.7495 2.0051 1.439 1.146 -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|-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|-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 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 6 6 10 32 8 8 8 12 12 16 9 9 9 11 11 27 15 15 15 22 22 23 11 11 11 11 11 13 13 13 13 14 14 21 28 1 1 1 1 7 7 7 12 12 17 6 1 3 2 4 5 5 5 14 14 14 14 22 22 22 24 24 25 4 2 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 11 12 15 21 21 21 21 21 21 21 21 21 21 21 21 21 22 27 10 32 34 34 34 12 16 27 16 27 27 11 27 29 27 29 29 22 23 26 23 26 26 13 14 21 28 31 14 21 28 31 28 31 28 31 7 12 17 18 12 17 18 17 18 18 30 19 5 6 20 22 24 25 22 24 25 31 24 25 31 25 31 31 21 3 97.4953 83.3042 67.2179 96.375 85.3967 100.7922 105.8048 102.4821 111.4224 122.4831 111.4326 110.6463 111.9736 107.6034 113.1267 108.1951 104.9174 135.7137 92.037 106.9045 105.1759 107.209 105.3505 93.5437 158.357 120.1002 90.721 80.9153 101.1448 124.3619 113.2546 125.2251 97.8526 77.6399 109.4176 121.2151 76.6217 154.8799 88.1341 90.6124 78.3144 121.1849 127.6558 106.4107 103.4517 108.592 117.5454 118.5566 148.0551 118.5033 107.2469 117.0999 121.2021 111.847 153.452 101.3532 96.7692 74.8951 100.4472 88.6456 81.0332 112.5825 120.6779 126.7228 111.8536 134.3048 -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|-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|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 10 1 10 1 32 1 32 33 32 6 17 6 -1 -1 -2 180.7995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.9572 178.4008 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 10 10 32 32 32 32 34 34 34 34 6 34 8 16 27 8 12 16 9 27 29 9 11 29 22 23 26 15 23 26 13 14 21 28 31 11 11 11 13 13 13 28 28 28 1 12 17 18 1 7 17 18 5 14 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 21 21 21 21 6 6 6 6 6 6 6 6 6 6 6 6 10 10 12 12 12 27 27 27 11 11 11 27 27 27 15 15 15 22 22 22 11 11 11 11 11 21 21 21 21 21 21 21 21 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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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 5.502022 0.000000 5.242822 3.517183 0.000000 3.441472 7.279490 6.017761 0.000000 3.927210 5.946147 3.728263 5.341296 0.000000 2.917181 3.292279 4.783106 5.823765 4.910221 0.000000 3.141359 2.462905 2.912124 5.035645 4.070082 2.021156 0.000000 7.094154 1.701008 4.714170 8.976967 7.286368 4.598034 4.125227 0.000000 4.751452 4.005767 1.705821 4.700791 4.204444 4.872026 2.873253 5.457070 0.000000 2.050363 5.112946 4.106963 2.294590 3.847623 3.767169 2.772057 6.812102 3.097129 0.000000 4.678437 4.482261 1.805793 5.920726 2.070166 4.668039 3.243862 5.694398 2.889105 4.034758 0.000000 4.718123 1.923418 4.624652 7.262894 5.827110 1.909748 2.488689 2.795432 5.076763 5.077286 4.939012 0.000000 5.558116 6.957021 4.528573 6.919479 1.703537 6.252461 5.464930 8.058925 5.382884 5.531256 2.759603 6.908853 0.000000 3.853486 7.464658 5.392601 4.835510 1.908738 5.780312 5.267658 8.918860 5.425109 4.089437 3.906783 7.109131 2.791571 0.000000 2.337416 6.889507 6.554273 2.062902 5.669911 4.705175 4.649796 8.539850 5.484653 2.471019 6.352124 6.381992 7.338231 5.185584 0.000000 5.745852 1.696680 4.161322 6.893253 6.834217 3.928838 2.968641 2.709793 3.978995 5.020317 5.435538 2.993033 8.047693 8.155758 6.569597 0.000000 3.322330 4.264024 6.149347 5.931180 6.320080 1.697221 3.240026 5.451762 5.886793 4.298036 6.211084 2.893909 7.774811 6.876025 4.407214 4.339407 0.000000 3.383471 4.481112 5.648376 6.732697 4.833905 1.698566 3.342740 5.503068 6.044809 4.784964 5.028977 2.838018 5.913043 5.564389 5.508579 5.459449 2.756744 0.000000 2.654751 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AuxInfo=1/1/N:32,33;2;3;5;21;4;6;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;31;1;34/CRV:1.1,2.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HOC2O1H/rB:;;;;s1;s6;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s5s21;s1;s32;s1;/rC:-.8696,-1.6696,-.5119;4.2538,-.1655,.7792;1.9834,2.5188,.7887;-2.8674,-.756,2.1551;-.6359,2.0265,-1.8163;2.0074,-1.9873,-.7979;1.8319,-.3539,.3847;5.9386,-.0366,.5817;1.0274,1.8536,2.0351;-.841,-.4369,1.1282;1.0611,2.5688,-.764;3.8367,-1.4935,-.5458;-.5141,3.3378,-2.8954;-2.434,1.4722,-2.1121;-2.2284,-2.4799,1.2332;4.0169,-.7615,2.3502;1.8417,-3.5532,-.1642;1.849,-2.0672,-2.4872;-.7062,.5196,.9904;-3.0133,-2.9584,.9474;-3.1851,1.256,-.3204;-3.0478,1.0405,1.6605;-4.4668,-1.3468,2.287;-4.5936,2.2057,-.4307;-3.5187,-.4571,-.442;-2.2477,-.782,3.7332;3.6885,1.6245,.6299;.1697,.5595,-2.4032;2.3674,4.121,1.2321;1.1176,-.3521,1.0473;-1.394,2.1115,-.0364;-.9219,-2.8061,-1.9408;-.994,-3.5096,-2.8426;-.1969,-.5668,-1.586;/R:/0/N:32,2,3,4,6,5,21,33,8,16,9,29,15,23,26,7,17,18,13,28,24,25,27,12,11,22,14,31,10,1/E:(9,10)(11,12)(14,15)(17,18)(19,20)(21,22)(27,28)/CRV:1.2,8.1,9.1,10.1,11.1,12.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,29.3 0.0843168 0.0523799 0.0450114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1131 1129 1131 1131 1131 MxSgAt= 34 MxSgA2= 34. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1137 1129 1131 1131 1137 MxSgAt= 34 MxSgA2= 34. 1 1.12970743e-01 -2.16930903e+00 -1.45278330e+00 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 78 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 1 1 42 8 8 8 8 8 8 8 8 1 8 6 8 1 -0.000783643 -0.001152946 0.001107609 -0.000004556 -0.000039658 -0.000033622 0.000046281 0.000024909 -0.000021412 0.000049313 -0.000014250 0.000051393 0.000111821 -0.000045924 0.000000505 0.000029233 -0.000003765 0.000021270 -0.000036266 0.000019035 -0.000007701 0.000023912 0.000005268 -0.000016394 0.000007101 -0.000023526 -0.000011485 0.000022462 0.000015622 -0.000026097 -0.000001342 -0.000026094 -0.000008270 0.000021908 0.000006478 0.000029984 -0.000023303 0.000027798 -0.000008931 -0.000043090 -0.000033929 -0.000005976 0.000008671 -0.000013874 0.000006283 -0.000008336 0.000003153 0.000003456 -0.000004235 -0.000003390 -0.000006440 -0.000022728 0.000007975 -0.000001734 -0.000008600 0.000012367 0.000013352 -0.000007959 -0.000003703 0.000006420 0.000021628 0.000097051 0.000018716 -0.000033029 0.000036569 -0.000044650 -0.000028869 0.000003081 -0.000011638 0.000004475 -0.000022899 0.000015200 -0.000033354 -0.000038502 0.000008686 -0.000003531 0.000000726 0.000014506 -0.000042360 -0.000002373 0.000020294 0.001109407 0.003308253 -0.002385065 0.000001266 -0.000004854 -0.000007179 0.000007791 0.000001759 -0.000007627 -0.000014375 0.000018761 0.000012277 0.000059368 -0.000025377 0.000035672 -0.000037265 0.000010367 -0.000005365 -0.000387796 -0.002144108 0.001243965 0.003308253 0.000518279 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -2226.24567955863 -2226.24568101720 -0.000001458575 -2226.24567692741 0.000004089796 -2226.24568125727 -0.000004329859 -2226.24568131223 -0.000000054961 -2226.24568134195 -0.000000029729 -2226.24568134694 -0.000000004983 -2226.24568134831 -0.000000001369 -2226.24568134859 -0.000000000280 -2226.24568134872 -0.000000000133 -2226.24568135 10 1.870861269414e+03 -1.533327134572e+04 6.147000011590e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761150866 LenY= 14759771416 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT48933.900S Fri Jan 3 21:17:16 2025 Mulliken charges: 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 Pt Mo Mo Mo Mo Mo O O O O O O O O O O O O H H Mo O O O O O O O O H O C O H 0.646987 1.908946 1.885290 1.732901 1.804698 1.610270 -0.833352 -0.639234 -0.607282 -0.819685 -0.785782 -0.822734 -0.647610 -0.744322 -0.754218 -0.588730 -0.589287 -0.581403 0.398233 0.344359 1.763975 -0.732975 -0.627533 -0.660978 -0.622479 -0.631867 -0.861350 -0.608216 -0.662456 0.421360 -0.759414 0.235283 -0.278603 0.107207 -2.00000 -18.88759 -18.81553 -18.81222 -18.80932 -18.80698 -18.80454 -18.80175 -18.79732 -18.79219 -18.79123 -18.78935 -18.78673 -18.78598 -18.78569 -18.78487 -18.78328 -18.78251 -18.78081 -18.77986 -18.77349 -18.77336 -18.76868 -10.01614 -3.72356 -2.42715 -2.42399 -2.41135 -2.40890 -2.40432 -2.39865 -2.00981 -1.98833 -1.97588 -1.46208 -1.45621 -1.45460 -1.45057 -1.44625 -1.44372 -1.44334 -1.44144 -1.43773 -1.43641 -1.43277 -1.43150 -1.43063 -1.42983 -1.42735 -1.42619 -1.42417 -1.41747 -0.94843 -0.79343 -0.78250 -0.77211 -0.75664 -0.74804 -0.73779 -0.72835 -0.72392 -0.72204 -0.71978 -0.71877 -0.71462 -0.71403 -0.71063 -0.70462 -0.70125 -0.69735 -0.69537 -0.69489 -0.69261 -0.68831 -0.40800 -0.32056 -0.30522 -0.29325 -0.28070 -0.27760 -0.26507 -0.25418 -0.24458 -0.24411 -0.23728 -0.22903 -0.22664 -0.22128 -0.21719 -0.21417 -0.21190 -0.21114 -0.20923 -0.20621 -0.20387 -0.19865 -0.19725 -0.19642 -0.19149 -0.18764 -0.18533 -0.18200 -0.18183 -0.17957 -0.17623 -0.17200 -0.16798 -0.16736 -0.16221 -0.15978 -0.15368 -0.15169 -0.15034 -0.14800 -0.14437 -0.13945 -0.13717 -0.13221 -0.13061 -0.12781 -0.12295 -0.12129 -0.11895 -0.11746 -0.11483 -0.11214 -0.10998 -0.10807 -0.10598 -0.10486 -0.10394 -0.10390 -0.09621 -0.09408 -0.09157 -0.08872 -0.08671 -0.08507 -0.08177 -0.08031 -0.07812 -0.07517 -0.07064 -0.06973 -0.06805 -0.05971 0.03808 0.05566 0.06099 0.07117 0.07608 0.08080 0.08132 0.09270 0.09445 0.10011 0.10165 0.10537 0.10995 0.11344 0.12250 0.12532 0.13183 0.13829 0.14283 0.15026 0.15693 0.16243 0.16312 0.16867 0.17322 0.17877 0.17958 0.18533 0.18824 0.19017 0.19175 0.19268 0.19874 0.20012 0.20448 0.20609 0.21130 0.21202 0.21436 0.22019 0.22691 0.22971 0.23541 0.23973 0.24532 0.24753 0.24848 0.25349 0.25446 0.26104 0.26354 0.26473 0.27155 0.27666 0.28397 0.28453 0.29525 0.30635 0.31181 0.32556 0.32897 0.33276 0.35197 0.36097 0.37201 0.38769 0.39032 0.39917 0.40888 0.41030 0.41864 0.42292 0.42786 0.43840 0.43907 0.45132 0.45238 0.45720 0.46000 0.46323 0.46730 0.47571 0.48117 0.48563 0.48672 0.48879 0.49604 0.49775 0.50305 0.50527 0.51068 0.51336 0.51812 0.52230 0.53146 0.53409 0.53492 0.53942 0.54092 0.54702 0.54880 0.55765 0.55945 0.56502 0.56641 0.57000 0.57818 0.58609 0.58992 0.59288 0.59983 0.60676 0.60904 0.61538 0.62286 0.62541 0.62915 0.63586 0.64458 0.65165 0.65268 0.65974 0.66496 0.66730 0.67091 0.67431 0.67990 0.68466 0.68875 0.69386 0.69715 0.70321 0.70800 0.70888 0.71053 0.71707 0.72038 0.72490 0.72596 0.73438 0.73722 0.74306 0.74558 0.74808 0.75023 0.75909 0.76268 0.77134 0.77321 0.77551 0.77591 0.78035 0.78648 0.78762 0.79056 0.79567 0.79675 0.80173 0.80637 0.81182 0.81322 0.81487 0.82106 0.82804 0.83174 0.83370 0.83987 0.84206 0.84641 0.84951 0.85712 0.86045 0.86700 0.87227 0.88357 0.89001 0.89361 0.90235 0.90900 0.91600 0.92287 0.93203 0.93830 0.94942 0.95369 0.96566 0.96759 0.98150 0.98303 0.99575 0.99699 1.00352 1.00914 1.01803 1.02274 1.03163 1.03693 1.04301 1.05190 1.06041 1.06959 1.07222 1.07670 1.08355 1.09324 1.09367 1.10301 1.11396 1.11916 1.12122 1.13105 1.14291 1.14774 1.15305 1.15339 1.15706 1.16556 1.17948 1.18898 1.19077 1.19468 1.19650 1.20418 1.21776 1.22802 1.23721 1.24856 1.25551 1.26168 1.26592 1.27141 1.27465 1.27855 1.28956 1.29857 1.30604 1.30781 1.31840 1.32346 1.32493 1.32750 1.33290 1.34195 1.34741 1.35301 1.35866 1.36389 1.36843 1.37420 1.38359 1.38598 1.39691 1.39928 1.40725 1.41440 1.42233 1.42648 1.43146 1.43466 1.44443 1.44699 1.45247 1.45955 1.46514 1.47450 1.47490 1.48316 1.48629 1.49263 1.49733 1.50111 1.50824 1.51258 1.52148 1.52673 1.53036 1.53570 1.53856 1.54843 1.55159 1.55304 1.56282 1.56574 1.57258 1.57798 1.58182 1.58585 1.59143 1.60087 1.60195 1.60425 1.60765 1.61211 1.61677 1.62206 1.63132 1.63237 1.63773 1.64321 1.64744 1.65270 1.65941 1.66235 1.67125 1.67326 1.68130 1.68581 1.69037 1.69908 1.70219 1.70695 1.71055 1.72024 1.72498 1.72967 1.73220 1.74006 1.74502 1.74976 1.75152 1.75568 1.75678 1.75908 1.76716 1.77145 1.77513 1.78470 1.79053 1.79571 1.79700 1.80249 1.80682 1.81129 1.81672 1.82334 1.82790 1.83131 1.83375 1.84288 1.84591 1.84925 1.85298 1.85839 1.86362 1.87127 1.87676 1.88096 1.88607 1.89380 1.89474 1.90126 1.91140 1.91425 1.91867 1.92300 1.92813 1.93729 1.94023 1.94751 1.95261 1.96570 1.97001 1.97549 1.98591 1.98682 1.99373 1.99390 2.00882 2.02401 2.02800 2.03978 2.04780 2.05730 2.07147 2.07878 2.08542 2.09841 2.10258 2.10739 2.12707 2.13423 2.14135 2.14754 2.15394 2.16650 2.18037 2.18628 2.19064 2.20006 2.21132 2.21359 2.21395 2.22280 2.23098 2.23837 2.24339 2.24980 2.25689 2.26196 2.26270 2.26798 2.27366 2.27819 2.27867 2.28555 2.30080 2.30557 2.31266 2.31764 2.32387 2.32621 2.33267 2.33985 2.34549 2.35003 2.35528 2.36053 2.37104 2.37170 2.37414 2.38303 2.38707 2.40007 2.41585 2.42338 2.43568 2.45819 2.46894 2.47904 2.48519 2.49077 2.50335 2.51148 2.52118 2.53098 2.53641 2.54352 2.54834 2.55688 2.56511 2.56721 2.58224 2.59389 2.60187 2.60746 2.61235 2.62141 2.62410 2.62931 2.64122 2.64535 2.65943 2.67123 2.67999 2.69375 2.71058 2.73753 2.75854 2.78597 2.79898 2.85871 2.87676 2.88963 2.90533 2.92927 2.94198 2.95519 2.96614 2.96887 2.98069 2.98634 2.98953 2.99279 2.99317 3.00098 3.00701 3.00916 3.01374 3.02066 3.02488 3.03056 3.03663 3.03804 3.05145 3.05638 3.06151 3.06282 3.07120 3.07317 3.07713 3.08356 3.09350 3.10080 3.10289 3.12178 3.12309 3.13054 3.13982 3.14230 3.15086 3.16274 3.17046 3.19172 3.19696 3.20889 3.21402 3.22631 3.24096 3.25229 3.26643 3.28942 3.30679 3.32021 3.32266 3.34815 3.36733 3.37460 3.39629 3.40410 3.43137 3.44160 3.46489 3.47469 3.48633 3.49416 3.51091 3.51850 3.54427 3.55133 3.55915 3.56935 3.57708 3.60224 3.62379 3.62956 3.64577 3.66395 3.69598 3.71652 3.73217 3.74154 3.76709 3.79312 3.80239 3.81529 3.83876 3.89238 3.92470 3.95571 3.97230 3.97798 4.10063 4.10446 4.12570 4.13615 4.15372 4.17369 4.19058 4.19752 4.21833 4.25033 4.28023 4.29031 4.30129 4.30501 4.30706 4.33624 4.91866 5.38206 5.39037 5.39049 5.39064 5.39244 5.39584 5.40363 5.40642 5.40823 5.40896 5.41175 5.41283 5.41450 5.41588 5.41761 5.41870 5.42084 5.42219 5.42443 5.42508 5.42568 5.42728 5.42826 5.43002 5.43075 5.43230 5.43332 5.43380 5.43518 5.43551 5.43644 5.43708 5.43730 5.43890 5.43977 5.44212 5.44319 5.44401 5.44591 5.44710 5.44835 5.44920 5.45099 5.45132 5.45236 5.45300 5.45344 5.45419 5.45458 5.45480 5.45537 5.45696 5.45713 5.45799 5.45900 5.45969 5.46077 5.46145 5.46229 5.46341 5.46492 5.46584 5.46749 5.46939 5.47035 5.47316 5.47553 5.47704 5.47872 5.47937 5.48143 5.48173 5.48516 5.48657 5.49354 5.49650 5.49904 5.50138 5.50201 5.50804 5.50968 5.51259 5.51560 5.51812 5.51991 5.52200 5.52642 5.52916 5.53114 5.53793 5.54016 5.54136 5.54605 5.54895 5.55222 5.55306 5.55922 5.56149 5.56521 5.56640 5.56733 5.57175 5.58314 5.58456 5.58696 5.58903 5.59174 5.59415 5.59843 5.59985 5.60366 5.60695 5.61186 5.61871 5.62745 5.63032 5.63290 5.63619 5.65034 5.65666 5.66483 5.66684 5.67730 5.67878 5.68944 5.70106 5.70312 5.70712 5.71240 5.72093 5.72882 5.73505 5.74130 5.74687 5.74813 5.75994 5.76321 5.76588 5.76738 5.76820 5.78475 5.80050 5.80429 5.81737 5.83519 5.85088 5.86222 5.90681 6.43695 6.48161 6.50002 6.50808 6.51468 6.53048 6.53298 6.53500 6.54114 6.54389 6.54898 6.55528 6.55827 6.56054 6.56526 6.57322 6.57842 6.58068 6.58376 6.58746 6.58805 6.59586 6.59747 6.60259 6.60823 6.61120 6.62062 6.62710 6.63786 6.64195 6.64546 6.65042 6.65686 6.65945 6.66186 6.67133 6.67952 6.68121 6.68482 6.69210 6.69656 6.70269 6.70926 6.71461 6.72040 6.72963 6.73302 6.74279 6.74594 6.74728 6.75517 6.76251 6.76546 6.77495 6.77978 6.79356 6.79771 6.80344 6.81025 6.81103 6.82219 6.82453 6.83280 6.83870 6.84049 6.85292 6.85493 6.86055 6.87078 6.88977 6.89357 6.90339 6.90804 6.91470 6.92847 6.94633 6.96184 6.96768 6.97462 6.98372 6.99178 7.01276 7.02025 7.03353 7.03827 7.04427 7.05475 7.06429 7.08687 7.10037 7.11759 7.12783 7.13316 7.18829 7.21027 7.24767 7.25367 7.26580 7.27108 7.27344 7.28346 7.28811 7.29225 7.30249 7.31394 7.31585 7.31868 7.32733 7.33161 7.34240 7.36337 7.36712 7.38692 7.40655 7.44480 7.45231 23.27583 25.20646 25.27479 25.30934 25.34795 25.41243 25.43866 29.94206 31.31990 34.59556 43.94231 43.96370 43.99290 44.00951 44.02572 44.06640 44.08892 44.10498 44.11874 44.13371 44.14062 44.15241 44.17260 44.17699 44.18972 44.20613 44.22697 44.23627 44.25710 44.26795 44.29179 44.31194 52.68223 85.16014 85.19444 85.20374 85.21127 85.24680 85.24841 284.87870 1-A. Mulliken charges: 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 Pt Mo Mo Mo Mo Mo O O O O O O O O O O O O H H Mo O O O O O O O O H O C O H 0.631825 1.908732 1.885011 1.736056 1.804940 1.604636 -0.833446 -0.639662 -0.607559 -0.821914 -0.785141 -0.822535 -0.646177 -0.742929 -0.752247 -0.589428 -0.589633 -0.581129 0.396442 0.343767 1.764766 -0.734147 -0.626226 -0.660809 -0.620170 -0.631199 -0.861302 -0.602681 -0.662082 0.420291 -0.756468 0.233355 -0.281036 0.118096 -2.00000 9.83791927e-02 -2.11515725e+00 -1.44746334e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2501 -5.3762 -3.6791 6.5193 -411.7562 -350.5861 -349.1091 7.9842 3.9796 6.1632 -41.2724 19.8977 21.3747 7.9842 3.9796 6.1632 -102.1643 -191.9918 -58.2190 -62.7531 -62.9638 -111.7381 24.9467 -31.3465 11.9862 -51.1171 -15752.6974 -7230.5449 -4797.3655 246.5589 -4.4891 38.7596 -13.2454 157.2122 140.6223 -3487.8158 -3146.4851 -2066.0012 99.6396 -64.0768 7.7213 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(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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-0.000000860 1134.7155000000002 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Gaussian 16 GINC-O0642 RABBANI15 Checking optimization ES64L-G16RevA.03 96 C1[X(CH4Mo6O22Pt)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134.7155000000002 AuxInfo=1/1/N:32,33;2;3;5;21;4;6;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;31;1;34/CRV:1.1,2.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HOC2O1H/rB:;;;;s1;s6;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s5s21;s1;s32;s1;/rC:-.89,-1.6633,-.509;4.256,-.2229,.7651;2.0189,2.4892,.7833;-2.8672,-.726,2.1651;-.6152,2.0302,-1.813;1.9819,-2.0163,-.805;1.8306,-.3813,.3788;5.9415,-.1148,.5619;1.059,1.8353,2.0327;-.8406,-.4316,1.1313;1.0919,2.5511,-.7663;3.818,-1.5452,-.5589;-.4808,3.3403,-2.8921;-2.4209,1.4982,-2.1028;-2.2528,-2.4574,1.2404;4.0171,-.8166,2.3367;1.799,-3.5802,-.1712;1.8168,-2.0936,-2.4937;-.6945,.5232,.9934;-3.0444,-2.926,.9571;-3.1686,1.2906,-.3087;-3.0271,1.0727,1.6717;-4.4734,-1.2971,2.3022;-4.5656,2.2577,-.4138;-3.5237,-.4182,-.4297;-2.2426,-.7603,3.741;3.7123,1.574,.6184;.1702,.5536,-2.4031;2.4241,4.0863,1.2259;1.1186,-.3709,1.0438;-1.3661,2.1239,-.0305;-.9611,-2.7985,-1.9382;-1.045,-3.5007,-2.8399;-.2074,-.5684,-1.5851;/R:/0/N:32,2,3,4,6,5,21,33,8,16,9,29,15,23,26,7,17,18,13,28,24,25,27,12,11,22,14,31,10,1/E:(9,10)(11,12)(14,15)(17,18)(19,20)(21,22)(27,28)/CRV:1.2,8.1,9.1,10.1,11.1,12.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,29.3 Checking optimization Redundant internal coordinates found in file. (old form). 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 34 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 1 98 16 16 16 16 16 16 16 16 1 16 12 16 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 12.0000000 15.9949146 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1176.2400000 206.6400000 206.6400000 206.6400000 206.6400000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 5.6000000 3.6000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "run.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 21 28 32 6 10 32 34 8 12 16 27 9 11 27 29 15 22 23 26 11 13 14 21 28 31 7 12 17 18 30 19 21 20 22 24 25 31 34 33 2.9086 2.0519 1.8265 1.6801 1.7012 1.9218 1.6968 1.8831 1.7059 1.8067 1.9319 1.7062 2.0567 1.872 1.7101 1.6956 2.0691 1.7026 1.9047 3.0545 1.7736 1.9365 2.0242 1.9114 1.6973 1.6986 0.9743 0.9757 1.9548 0.9626 1.9973 1.7023 1.7495 2.0051 1.439 1.146 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|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|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 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 6 6 10 32 8 8 8 12 12 16 9 9 9 11 11 27 15 15 15 22 22 23 11 11 11 11 11 13 13 13 13 14 14 21 28 1 1 1 1 7 7 7 12 12 17 6 1 3 2 4 5 5 5 14 14 14 14 22 22 22 24 24 25 4 2 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 11 12 15 21 21 21 21 21 21 21 21 21 21 21 21 21 22 27 10 32 34 34 34 12 16 27 16 27 27 11 27 29 27 29 29 22 23 26 23 26 26 13 14 21 28 31 14 21 28 31 28 31 28 31 7 12 17 18 12 17 18 17 18 18 30 19 5 6 20 22 24 25 22 24 25 31 24 25 31 25 31 31 21 3 97.4953 83.3042 67.2179 96.375 85.3967 100.7922 105.8048 102.4821 111.4224 122.4831 111.4326 110.6463 111.9736 107.6034 113.1267 108.1951 104.9174 135.7137 92.037 106.9045 105.1759 107.209 105.3505 93.5437 158.357 120.1002 90.721 80.9153 101.1448 124.3619 113.2546 125.2251 97.8526 77.6399 109.4176 121.2151 76.6217 154.8799 88.1341 90.6124 78.3144 121.1849 127.6558 106.4107 103.4517 108.592 117.5454 118.5566 148.0551 118.5033 107.2469 117.0999 121.2021 111.847 153.452 101.3532 96.7692 74.8951 100.4472 88.6456 81.0332 112.5825 120.6779 126.7228 111.8536 134.3048 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|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|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|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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A67 A68 A69 A70 10 1 10 1 1 32 1 32 32 33 32 33 6 17 6 17 -1 -1 -2 -2 180.7995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.9572 178.4008 179.3903 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 10 10 10 10 32 32 32 32 34 34 34 34 6 34 8 16 27 8 12 16 9 27 29 9 11 29 22 23 26 15 23 26 13 14 21 28 31 11 11 11 13 13 13 28 28 28 1 12 17 18 1 7 17 18 5 14 24 25 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 21 21 21 21 21 6 6 6 6 6 6 6 6 6 6 6 6 10 10 12 12 12 27 27 27 11 11 11 27 27 27 15 15 15 22 22 22 11 11 11 11 11 21 21 21 21 21 21 21 21 21 7 7 7 7 12 12 12 12 22 22 22 22 22 7 12 17 18 7 12 17 18 7 12 17 18 19 19 6 6 6 3 3 3 5 5 5 2 2 2 20 20 20 21 21 21 3 3 3 3 3 22 24 25 22 24 25 22 24 25 30 30 30 30 2 2 2 2 4 4 4 4 4 -17.4053 -21.3141 105.2971 -146.1205 164.1939 160.2851 -73.1036 35.4787 76.3911 72.4823 -160.9065 -52.3242 83.0189 15.247 -177.8777 70.2444 -65.4082 -176.7483 71.6419 -64.0067 -8.6967 117.8676 -126.345 38.1743 -87.6829 154.5965 -99.2972 15.0094 121.7274 22.3897 -86.9297 161.2836 154.5962 21.663 21.0023 -92.0515 29.4732 -8.8526 114.3825 -109.0218 -127.7275 -4.4924 132.1033 93.8424 -142.9225 -6.3269 37.3963 -144.2971 -42.0548 117.6289 14.8163 10.9331 -108.4274 137.2302 -98.4558 -87.0017 128.221 15.5005 -112.0342 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|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|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|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 Berny optimization. saddle point 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. -0.03487 0.00078 0.00167 0.00373 0.00468 0.00561 0.00623 0.00828 0.01065 0.01095 0.01326 0.01701 0.01948 0.02433 0.03097 0.03215 0.03494 0.03603 0.03934 0.04225 0.04488 0.04789 0.04985 0.05865 0.06270 0.06521 0.06923 0.07234 0.07887 0.08064 0.08521 0.08743 0.08915 0.09254 0.09609 0.09895 0.10087 0.10608 0.10697 0.11234 0.11624 0.12157 0.12232 0.12873 0.13198 0.13516 0.13828 0.14065 0.14311 0.14807 0.15265 0.15541 0.15688 0.16228 0.16381 0.16618 0.16829 0.17528 0.17881 0.18041 0.18322 0.18813 0.19359 0.19560 0.20314 0.21787 0.23986 0.26612 0.27439 0.28940 0.29472 0.32294 0.35485 0.35695 0.38873 0.43638 0.44069 0.44640 0.45578 0.46015 0.46781 0.48682 0.49095 0.49215 0.50973 0.52387 0.52697 0.53222 0.53795 0.54915 0.76830 1.12743 1.18500 2.35470 6.12077 21.58502 R35 R4 R21 R13 D14 1 -0.85925 0.36966 0.13156 -0.10123 -0.09644 R31 R22 A3 R1 R29 Angle between quadratic step and forces= 84.14 degrees. 1 2 0.00014549 0.00000031 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 5.49650 3.87752 3.45164 3.17485 3.21475 3.63176 3.20652 3.55851 3.22366 3.41415 3.65074 3.22421 3.88660 3.53760 3.23172 3.20416 3.91001 3.21740 3.59940 5.77213 3.35163 3.65943 3.82520 3.61205 3.20750 3.20983 1.84120 1.84379 3.69395 1.81911 3.77434 3.21695 3.30609 3.78916 2.71924 2.16558 1.70161 1.45393 1.17317 1.68206 1.49045 1.75916 1.84664 1.78865 1.94469 2.13773 1.94487 1.93114 1.95431 1.87803 1.97443 1.88836 1.83115 2.36865 1.60635 1.86583 1.83567 1.87115 1.83871 1.63265 2.76385 2.09614 1.58338 1.41224 1.76531 2.17052 1.97667 2.18559 1.70785 1.35507 1.90970 2.11560 1.33730 2.70316 1.53823 1.58148 1.36684 2.11508 2.22801 1.85722 1.80557 1.89529 2.05155 2.06920 2.58405 2.06827 1.87181 2.04378 2.11538 1.95210 2.67824 1.76895 1.68894 1.30717 1.75313 1.54716 1.41430 1.96494 2.10623 2.21173 1.95221 2.34406 3.15555 3.17575 3.11368 3.13095 -0.30378 -0.37200 1.83778 -2.55028 2.86572 2.79750 -1.27590 0.61922 1.33328 1.26505 -2.80835 -0.91323 1.44895 0.26611 -3.10455 1.22600 -1.14159 -3.08484 1.25039 -1.11713 -0.15179 2.05718 -2.20514 0.66627 -1.53036 2.69822 -1.73306 0.26196 2.12454 0.39077 -1.51721 2.81493 2.69821 0.37809 0.36656 -1.60660 0.51440 -0.15451 1.99635 -1.90279 -2.22927 -0.07841 2.30564 1.63786 -2.49447 -0.11042 0.65269 -2.51846 -0.73400 2.05301 0.25859 0.19082 -1.89241 2.39512 -1.71838 -1.51847 2.23788 0.27054 -1.95537 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 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0.00058 0.00055 -0.00015 -0.00017 -0.00017 -0.00007 -0.00009 -0.00009 -0.00007 -0.00009 -0.00009 0.00007 0.00000 -0.00000 0.00004 0.00023 0.00008 0.00013 0.00014 -0.00003 0.00009 0.00002 0.00003 -0.00003 5.49648 3.87752 3.45164 3.17492 3.21475 3.63176 3.20652 3.55853 3.22367 3.41415 3.65072 3.22421 3.88660 3.53761 3.23171 3.20416 3.90999 3.21740 3.59940 5.77215 3.35164 3.65944 3.82524 3.61206 3.20749 3.20983 1.84120 1.84379 3.69396 1.81911 3.77434 3.21695 3.30611 3.78913 2.71919 2.16558 1.70162 1.45395 1.17307 1.68204 1.49047 1.75914 1.84664 1.78863 1.94469 2.13776 1.94486 1.93114 1.95431 1.87804 1.97443 1.88835 1.83116 2.36864 1.60635 1.86584 1.83567 1.87115 1.83871 1.63262 2.76385 2.09614 1.58343 1.41223 1.76530 2.17050 1.97666 2.18562 1.70786 1.35507 1.90973 2.11558 1.33731 2.70314 1.53827 1.58148 1.36682 2.11503 2.22807 1.85722 1.80556 1.89528 2.05154 2.06920 2.58397 2.06826 1.87181 2.04379 2.11533 1.95215 2.67823 1.76896 1.68892 1.30717 1.75315 1.54715 1.41431 1.96493 2.10618 2.21178 1.95220 2.34407 3.15557 3.17577 3.11370 3.13095 -0.30385 -0.37222 1.83765 -2.55042 2.86564 2.79727 -1.27604 0.61907 1.33317 1.26480 -2.80851 -0.91339 1.44897 0.26623 -3.10461 1.22594 -1.14166 -3.08480 1.25045 -1.11709 -0.15232 2.05665 -2.20566 0.66613 -1.53049 2.69809 -1.73308 0.26195 2.12453 0.39074 -1.51724 2.81490 2.69879 0.37883 0.36720 -1.60602 0.51495 -0.15465 1.99618 -1.90296 -2.22934 -0.07850 2.30554 1.63779 -2.49456 -0.11051 0.65276 -2.51846 -0.73400 2.05305 0.25882 0.19090 -1.89228 2.39526 -1.71840 -1.51837 2.23790 0.27056 -1.95540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000631 0.000146 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.926940e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 21 28 32 6 10 32 34 8 12 16 27 9 11 27 29 15 22 23 26 11 13 14 21 28 31 7 12 17 18 30 19 21 20 22 24 25 31 34 33 2.9086 2.0519 1.8265 1.6801 1.7012 1.9218 1.6968 1.8831 1.7059 1.8067 1.9319 1.7062 2.0567 1.872 1.7101 1.6956 2.0691 1.7026 1.9047 3.0545 1.7736 1.9365 2.0242 1.9114 1.6973 1.6986 0.9743 0.9757 1.9548 0.9626 1.9973 1.7023 1.7495 2.0051 1.439 1.146 -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|-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|-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 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 6 6 10 32 8 8 8 12 12 16 9 9 9 11 11 27 15 15 15 22 22 23 11 11 11 11 11 13 13 13 13 14 14 21 28 1 1 1 1 7 7 7 12 12 17 6 1 3 2 4 5 5 5 14 14 14 14 22 22 22 24 24 25 4 2 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 11 12 15 21 21 21 21 21 21 21 21 21 21 21 21 21 22 27 10 32 34 34 34 12 16 27 16 27 27 11 27 29 27 29 29 22 23 26 23 26 26 13 14 21 28 31 14 21 28 31 28 31 28 31 7 12 17 18 12 17 18 17 18 18 30 19 5 6 20 22 24 25 22 24 25 31 24 25 31 25 31 31 21 3 97.4953 83.3042 67.2179 96.375 85.3967 100.7922 105.8048 102.4821 111.4224 122.4831 111.4326 110.6463 111.9736 107.6034 113.1267 108.1951 104.9174 135.7137 92.037 106.9045 105.1759 107.209 105.3505 93.5437 158.357 120.1002 90.721 80.9153 101.1448 124.3619 113.2546 125.2251 97.8526 77.6399 109.4176 121.2151 76.6217 154.8799 88.1341 90.6124 78.3144 121.1849 127.6558 106.4107 103.4517 108.592 117.5454 118.5566 148.0551 118.5033 107.2469 117.0999 121.2021 111.847 153.452 101.3532 96.7692 74.8951 100.4472 88.6456 81.0332 112.5825 120.6779 126.7228 111.8536 134.3048 -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|-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|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 10 1 10 1 32 1 32 33 32 6 17 6 -1 -1 -2 180.7995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.9572 178.4008 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 10 10 32 32 32 32 34 34 34 34 6 34 8 16 27 8 12 16 9 27 29 9 11 29 22 23 26 15 23 26 13 14 21 28 31 11 11 11 13 13 13 28 28 28 1 12 17 18 1 7 17 18 5 14 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 21 21 21 21 6 6 6 6 6 6 6 6 6 6 6 6 10 10 12 12 12 27 27 27 11 11 11 27 27 27 15 15 15 22 22 22 11 11 11 11 11 21 21 21 21 21 21 21 21 21 7 7 7 7 12 12 12 12 22 22 22 22 7 12 17 18 7 12 17 18 7 12 17 18 19 19 6 6 6 3 3 3 5 5 5 2 2 2 20 20 20 21 21 21 3 3 3 3 3 22 24 25 22 24 25 22 24 25 30 30 30 30 2 2 2 2 4 4 4 4 -17.4053 -21.3141 105.2971 -146.1205 164.1939 160.2851 -73.1036 35.4787 76.3911 72.4823 -160.9065 -52.3242 83.0189 15.247 -177.8777 70.2444 -65.4082 -176.7483 71.6419 -64.0067 -8.6967 117.8676 -126.345 38.1743 -87.6829 154.5965 -99.2972 15.0094 121.7274 22.3897 -86.9297 161.2836 154.5962 21.663 21.0023 -92.0515 29.4732 -8.8526 114.3825 -109.0218 -127.7275 -4.4924 132.1033 93.8424 -142.9225 -6.3269 37.3963 -144.2971 -42.0548 117.6289 14.8163 10.9331 -108.4274 137.2302 -98.4558 -87.0017 128.221 15.5005 -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|-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|-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|-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 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1174 A 1017 A 1017 1688 1174 145 145 5089.1643833707 34 34 34 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 5.493549 0.000000 5.232073 3.515704 0.000000 3.455259 7.276895 6.010121 0.000000 3.926573 5.954101 3.726847 5.337974 0.000000 2.908624 3.294390 4.777391 5.831007 4.912796 0.000000 3.135753 2.461097 2.904991 5.037760 4.074453 2.024209 0.000000 7.086183 1.701174 4.713433 8.974281 7.295978 4.600281 4.123644 0.000000 4.743326 4.007963 1.705889 4.689716 4.198807 4.872329 2.871306 5.459410 0.000000 2.051893 5.113974 4.102297 2.294040 3.844530 3.771923 2.775600 6.813335 3.091898 0.000000 4.664283 4.477908 1.806688 5.916733 2.069088 4.653527 3.233602 5.691196 2.889221 4.028921 0.000000 4.709686 1.921844 4.616757 7.265193 5.831753 1.911417 2.486692 2.794969 5.075087 5.079295 4.924890 0.000000 5.557191 6.964831 4.525596 6.914117 1.702576 6.254163 5.467333 8.069336 5.374865 5.526701 2.759597 6.913165 0.000000 3.857347 7.467854 5.387387 4.833388 1.904720 5.781140 5.269398 8.923759 5.415375 4.084297 3.903263 7.111279 2.789332 0.000000 2.355497 6.897999 6.551676 2.056700 5.669547 4.723446 4.661099 8.549503 5.479287 2.471813 6.348144 6.397128 7.336930 5.181928 0.000000 5.735329 1.696818 4.163381 6.887048 6.839698 3.930805 2.967069 2.710271 3.984383 5.019763 5.433789 2.992455 8.052969 8.155704 6.573027 0.000000 3.319569 4.264406 6.147946 5.948010 6.324640 1.697334 3.245990 5.450415 5.893506 4.310251 6.200632 2.892686 7.777833 6.879665 4.435158 4.341329 0.000000 3.383908 4.479914 5.637513 6.746475 4.835685 1.698567 3.344177 5.501486 6.041483 4.792194 5.008322 2.837104 5.913132 5.568855 5.535127 5.459394 2.757617 0.000000 2.660125 5.011554 3.357338 2.766635 3.186451 4.104458 2.751683 6.680524 2.424128 0.975690 3.224956 5.200973 4.804056 3.676727 3.372384 5.079159 4.940857 5.031342 0.000000 2.895780 7.787128 7.415659 2.516084 6.175698 5.403378 5.529486 9.423683 6.376950 3.333079 7.076632 7.162180 7.788145 5.415329 0.962630 7.497836 5.015955 6.019317 4.173814 0.000000 3.735998 7.652947 5.434950 3.205809 3.054479 6.140830 5.315953 9.258862 4.863215 3.234046 4.466551 7.544285 4.254304 1.954756 4.157632 7.941753 6.958528 6.409458 2.899237 4.404303 0.000000 4.099800 7.452797 5.315862 1.872020 4.344800 6.384872 5.232881 9.114731 4.172346 2.708465 5.009596 7.660570 5.696793 3.846477 3.639623 7.323427 6.952542 7.130185 2.490645 4.062113 1.997295 0.000000 4.569243 8.928503 7.667671 1.710150 6.549222 7.200214 6.654168 10.625266 6.363331 3.913724 7.429502 8.774614 8.026659 5.606348 2.721153 8.504104 7.118540 7.949959 4.393933 2.550449 3.900758 2.846970 0.000000 5.375243 9.239229 6.696434 4.293918 4.197065 7.828808 6.964449 10.815727 6.148143 4.847191 5.676084 9.206915 4.898900 2.833579 5.506131 9.522519 8.639939 7.999657 4.469277 5.573551 1.702339 2.849599 4.474617 0.000000 2.914265 7.873292 6.375281 2.694146 4.045716 5.745138 5.415060 9.521820 5.669426 3.104161 5.498547 7.428770 5.426668 2.772734 2.926223 8.042029 6.196492 5.965558 3.303911 2.905539 1.749509 2.623888 3.022884 2.871606 0.000000 4.550566 7.167671 6.121063 1.695569 6.425130 6.331674 5.295133 8.803525 4.533848 2.980597 6.511515 7.472293 7.994768 6.267634 3.022086 6.415477 6.292232 7.558316 3.404857 3.617148 4.632889 2.873603 2.708281 5.636240 4.376401 0.000000 5.738602 1.883083 1.931889 7.139494 4.984584 4.232060 2.724245 2.797274 3.018035 5.001404 3.120588 3.335663 5.746717 6.710206 7.226361 2.959784 5.554281 5.170040 4.545783 8.125119 6.948767 6.839617 8.836482 8.369925 7.577988 7.117564 0.000000 3.102604 5.228202 4.161397 5.633138 1.773608 3.527120 3.371916 6.522720 4.702056 3.805882 2.742109 4.594789 2.903260 2.774301 5.311523 6.256279 4.972186 3.118784 3.505038 5.807980 4.009688 5.205441 6.865038 5.411980 4.299287 6.730398 4.766183 0.000000 6.859404 4.705050 1.706179 7.213853 4.764404 6.446900 4.585857 5.519269 2.753464 5.574861 2.846091 6.069830 5.094384 6.422904 8.043229 5.273505 7.817873 7.238530 4.740858 8.896664 6.438094 6.244775 8.815656 7.408697 7.642512 7.182865 2.887952 5.543489 0.000000 2.848825 3.153232 3.009765 4.155724 4.114940 2.621231 0.974323 4.853711 2.418470 1.962063 3.437375 3.351774 5.641146 5.091496 3.969607 3.204895 3.498440 3.996188 2.022151 4.885339 4.792651 4.434542 5.806146 6.429933 4.870719 4.327081 3.269700 3.692626 4.648097 0.000000 3.846841 6.143936 3.500549 3.898193 1.936486 5.380544 4.081933 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5.817279 5.324689 3.514995 5.704884 4.980808 1.438960 6.040919 2.950963 3.317744 2.380389 3.297660 0.000000 CH4Mo6O22Pt(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1134.7155000000002 AuxInfo=1/1/N:32,33;2;3;5;21;4;6;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;31;1;34/CRV:1.1,2.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HOC2O1H/rB:;;;;s1;s6;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s5s21;s1;s32;s1;/rC:-.8696,-1.6696,-.5119;4.2538,-.1655,.7792;1.9834,2.5188,.7887;-2.8674,-.756,2.1551;-.6359,2.0265,-1.8163;2.0074,-1.9873,-.7979;1.8319,-.3539,.3847;5.9386,-.0366,.5817;1.0274,1.8536,2.0351;-.841,-.4369,1.1282;1.0611,2.5688,-.764;3.8367,-1.4935,-.5458;-.5141,3.3378,-2.8954;-2.434,1.4722,-2.1121;-2.2284,-2.4799,1.2332;4.0169,-.7615,2.3502;1.8417,-3.5532,-.1642;1.849,-2.0672,-2.4872;-.7062,.5196,.9904;-3.0133,-2.9584,.9474;-3.1851,1.256,-.3204;-3.0478,1.0405,1.6605;-4.4668,-1.3468,2.287;-4.5936,2.2057,-.4307;-3.5187,-.4571,-.442;-2.2477,-.782,3.7332;3.6885,1.6245,.6299;.1697,.5595,-2.4032;2.3674,4.121,1.2321;1.1176,-.3521,1.0473;-1.394,2.1115,-.0364;-.9219,-2.8061,-1.9408;-.994,-3.5096,-2.8426;-.1969,-.5668,-1.586;/R:/0/N:32,2,3,4,6,5,21,33,8,16,9,29,15,23,26,7,17,18,13,28,24,25,27,12,11,22,14,31,10,1/E:(9,10)(11,12)(14,15)(17,18)(19,20)(21,22)(27,28)/CRV:1.2,8.1,9.1,10.1,11.1,12.1,14.1,15.1,17.1,18.1,19.1,20.1,21.1,22.1,29.3 0.0843168 0.0523799 0.0450114 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1137 1129 1131 1131 1137 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2226.24568134879 -2226.24568135 1 1.870861243820e+03 -1.533327124265e+04 6.146999934110e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761150866 LenY= 14759771416 Requested convergence on RMS density matrix=1.00D-08 within 350 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. 10357 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.26D-13 1.00D-09 XBig12= 1.04D+03 1.37D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.26D-13 1.00D-09 XBig12= 1.18D+03 5.60D+00. 102 vectors produced by pass 2 Test12= 1.26D-13 1.00D-09 XBig12= 2.55D+01 4.37D-01. 102 vectors produced by pass 3 Test12= 1.26D-13 1.00D-09 XBig12= 7.46D-01 4.97D-02. 102 vectors produced by pass 4 Test12= 1.26D-13 1.00D-09 XBig12= 9.83D-03 6.34D-03. 102 vectors produced by pass 5 Test12= 1.26D-13 1.00D-09 XBig12= 7.73D-05 4.89D-04. 102 vectors produced by pass 6 Test12= 1.26D-13 1.00D-09 XBig12= 3.46D-07 2.81D-05. 47 vectors produced by pass 7 Test12= 1.26D-13 1.00D-09 XBig12= 1.45D-09 1.69D-06. 16 vectors produced by pass 8 Test12= 1.26D-13 1.00D-09 XBig12= 4.77D-12 8.85D-08. 3 vectors produced by pass 9 Test12= 1.26D-13 1.00D-09 XBig12= 2.20D-14 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 780 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.109 4.950 365.223 2.206 -5.970 326.668 924.686 45.605 899.726 -16.658 -35.886 896.307 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT151715.300S Fri Jan 3 22:47:56 2025 -18.88759 -18.81553 -18.81222 -18.80932 -18.80698 -18.80454 -18.80175 -18.79732 -18.79219 -18.79123 -18.78935 -18.78673 -18.78598 -18.78569 -18.78487 -18.78328 -18.78251 -18.78081 -18.77986 -18.77349 -18.77336 -18.76868 -10.01614 -3.72356 -2.42715 -2.42399 -2.41135 -2.40890 -2.40432 -2.39865 -2.00981 -1.98833 -1.97587 -1.46208 -1.45621 -1.45460 -1.45057 -1.44625 -1.44372 -1.44334 -1.44144 -1.43773 -1.43641 -1.43277 -1.43150 -1.43063 -1.42983 -1.42735 -1.42619 -1.42417 -1.41747 -0.94843 -0.79343 -0.78250 -0.77211 -0.75664 -0.74804 -0.73779 -0.72835 -0.72392 -0.72204 -0.71978 -0.71877 -0.71462 -0.71403 -0.71063 -0.70462 -0.70125 -0.69735 -0.69537 -0.69489 -0.69261 -0.68831 -0.40800 -0.32056 -0.30522 -0.29325 -0.28070 -0.27760 -0.26507 -0.25418 -0.24458 -0.24411 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5.61186 5.61871 5.62745 5.63032 5.63290 5.63619 5.65034 5.65666 5.66483 5.66684 5.67730 5.67878 5.68944 5.70106 5.70312 5.70712 5.71239 5.72093 5.72882 5.73505 5.74130 5.74687 5.74813 5.75994 5.76321 5.76588 5.76738 5.76820 5.78475 5.80050 5.80429 5.81737 5.83519 5.85088 5.86222 5.90681 6.43695 6.48161 6.50002 6.50808 6.51468 6.53048 6.53298 6.53500 6.54114 6.54389 6.54898 6.55528 6.55827 6.56054 6.56526 6.57322 6.57842 6.58068 6.58376 6.58746 6.58805 6.59586 6.59747 6.60259 6.60823 6.61120 6.62062 6.62710 6.63786 6.64195 6.64546 6.65042 6.65686 6.65945 6.66186 6.67133 6.67952 6.68121 6.68482 6.69210 6.69656 6.70269 6.70926 6.71461 6.72039 6.72963 6.73302 6.74279 6.74594 6.74728 6.75517 6.76251 6.76546 6.77495 6.77978 6.79356 6.79771 6.80344 6.81025 6.81103 6.82219 6.82453 6.83280 6.83870 6.84049 6.85292 6.85493 6.86055 6.87078 6.88977 6.89357 6.90339 6.90804 6.91470 6.92847 6.94633 6.96184 6.96768 6.97462 6.98372 6.99178 7.01276 7.02025 7.03353 7.03827 7.04427 7.05475 7.06429 7.08687 7.10037 7.11759 7.12783 7.13316 7.18829 7.21027 7.24767 7.25367 7.26580 7.27108 7.27344 7.28346 7.28811 7.29225 7.30249 7.31394 7.31585 7.31868 7.32733 7.33161 7.34240 7.36337 7.36712 7.38692 7.40655 7.44480 7.45231 23.27583 25.20646 25.27479 25.30934 25.34795 25.41243 25.43866 29.94206 31.31990 34.59556 43.94231 43.96370 43.99290 44.00951 44.02572 44.06640 44.08892 44.10498 44.11874 44.13371 44.14062 44.15241 44.17260 44.17700 44.18972 44.20613 44.22697 44.23627 44.25710 44.26795 44.29179 44.31194 52.68223 85.16014 85.19444 85.20374 85.21127 85.24680 85.24841 284.87870 1-A. Mulliken charges: 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 Pt Mo Mo Mo Mo Mo O O O O O O O O O O O O H H Mo O O O O O O O O H O C O H 0.631831 1.908726 1.885005 1.736048 1.804938 1.604621 -0.833446 -0.639656 -0.607561 -0.821914 -0.785139 -0.822536 -0.646175 -0.742932 -0.752249 -0.589427 -0.589628 -0.581122 0.396442 0.343768 1.764768 -0.734146 -0.626222 -0.660805 -0.620172 -0.631196 -0.861302 -0.602682 -0.662076 0.420291 -0.756467 0.233356 -0.281037 0.118095 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 22 23 24 25 26 27 28 29 31 32 33 Pt Mo Mo Mo Mo Mo O O O O O O O O O O O O Mo O O O O O O O O O C O 0.631831 1.908726 1.885005 1.736048 1.804938 1.604621 -0.413155 -0.639656 -0.607561 -0.425472 -0.785139 -0.822536 -0.646175 -0.742932 -0.408481 -0.589427 -0.589628 -0.581122 1.764768 -0.734146 -0.626222 -0.660805 -0.620172 -0.631196 -0.861302 -0.484587 -0.662076 -0.756467 0.233356 -0.281037 -2.00000 9.83617531e-02 -2.11513679e+00 -1.44746270e+00 4.32108901e+02 4.95030671e+00 3.65222527e+02 2.20550270e+00 -5.97023288e+00 3.26668032e+02 -691.2966 -5.5009 -1.6812 -0.0005 -0.0003 -0.0003 3.9006 21.6659 30.0711 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 92 93 94 95 96 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|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|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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -691.2964 21.6289 30.0401 34.7713 40.2547 43.9117 52.9109 55.6187 66.7684 71.2661 74.6894 78.7733 90.9945 94.1541 102.8896 105.2372 108.4944 123.8316 140.9836 144.7181 145.9885 160.5879 161.6468 166.4138 179.5264 186.0480 188.8940 194.6137 198.4740 205.8156 209.1178 213.1017 217.6771 231.2350 235.1278 239.5066 249.3326 261.8670 273.0864 291.1193 304.0044 309.4389 310.5676 315.9400 328.5518 336.3069 348.5511 355.3291 359.1339 362.9442 367.3456 370.7897 371.7989 377.2662 453.3005 478.3718 486.6868 494.6542 508.0576 522.3993 535.3214 538.3142 545.5528 555.5649 562.2502 579.8359 587.9753 624.3217 649.8349 682.6800 691.2927 736.9919 791.7865 802.7004 851.2089 855.9670 880.9752 886.7406 902.6017 943.4724 947.3381 953.7685 960.3834 964.9092 967.6838 982.9626 984.8790 986.8948 990.9780 995.3852 1041.2824 1074.3586 2122.6070 3582.0930 3606.1303 3832.9374 1.8357 25.7883 23.1045 27.0082 23.5228 26.2695 23.4114 29.4221 16.6060 18.2532 23.9726 19.5011 21.3629 16.6660 16.0372 17.3235 25.0431 15.4917 15.9984 24.8815 18.5473 21.7654 20.3053 17.7854 11.7325 25.2806 19.0934 15.7141 14.8406 16.6267 14.6939 16.8111 12.6879 17.0135 16.1270 15.2647 17.0673 16.9410 13.8270 12.0392 15.3874 11.3782 14.7517 10.9251 10.8929 12.1775 16.3007 11.9634 16.9477 17.2618 14.4419 14.3678 13.1581 11.6642 7.9109 2.7124 11.2152 17.9049 2.1475 6.1282 10.4595 8.3366 9.0679 7.8374 8.3107 6.3216 13.0383 15.1477 1.7369 13.8855 9.3546 6.5654 2.8227 1.8834 1.3586 2.6679 4.7045 1.3986 2.1588 3.8803 6.2413 12.5602 10.9863 8.1823 5.8474 16.0845 11.3430 6.0286 4.6886 15.0550 1.1125 1.1994 12.8813 1.0677 1.0656 1.0658 0.5169 0.0071 0.0123 0.0192 0.0225 0.0298 0.0386 0.0536 0.0436 0.0546 0.0788 0.0713 0.1042 0.0870 0.1000 0.1130 0.1737 0.1400 0.1874 0.3070 0.2329 0.3307 0.3126 0.2902 0.2228 0.5156 0.4014 0.3507 0.3444 0.4150 0.3786 0.4498 0.3542 0.5360 0.5253 0.5159 0.6251 0.6845 0.6075 0.6012 0.8379 0.6419 0.8383 0.6425 0.6928 0.8115 1.1668 0.8900 1.2879 1.3397 1.1482 1.1639 1.0717 0.9781 0.9577 0.3657 1.5651 2.5812 0.3266 0.9854 1.7660 1.4233 1.5901 1.4253 1.5479 1.2522 2.6558 3.4787 0.4321 3.8128 2.6339 2.1011 1.0426 0.7150 0.5800 1.1517 2.1513 0.6479 1.0362 2.0350 3.3002 6.7318 5.9702 4.4885 3.2261 9.1565 6.4825 3.4594 2.7128 8.7885 0.7107 0.8157 34.1939 8.0719 8.1644 9.2253 1472.9903 0.1478 1.3756 0.1324 0.0363 0.1857 0.1057 0.5757 0.3325 1.6188 0.9470 0.3824 0.3093 0.3597 0.7738 2.1217 2.2003 5.4519 0.3610 5.0126 2.2253 1.9280 2.4787 4.2973 3.9351 19.8846 6.0859 10.2058 2.0431 1.0148 19.9254 27.1716 1.6810 25.0324 10.0249 8.7117 14.5645 37.7463 20.8107 0.0360 23.5824 119.3885 2.1044 6.2064 22.7818 32.7175 13.8264 19.1462 22.6477 45.7885 15.8376 3.5130 40.5106 7.1461 21.8731 146.2052 28.3988 3.0249 25.4402 91.8256 85.3663 22.2242 8.6053 86.2262 111.4192 24.9103 217.0522 324.9050 57.3190 44.7936 658.1118 789.2310 674.8240 346.0169 109.9294 124.2029 318.2928 276.6548 485.9095 155.6821 368.5327 168.0839 372.0024 296.7504 238.7296 30.6323 58.5196 180.3651 92.3552 110.3609 26.5337 161.9365 723.3511 199.4317 183.4434 47.7390 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 0.02 -0.02 -0.01 -0.02 0.01 0.02 0.01 0.00 -0.02 0.01 0.04 0.01 -0.02 -0.04 0.01 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1.793 1.869 34 0.655 1.787 1.839 35 0.657 1.780 1.807 36 0.662 1.764 1.735 37 0.669 1.743 1.649 38 0.676 1.723 1.577 39 0.687 1.690 1.467 40 0.695 1.666 1.395 41 0.699 1.656 1.365 42 0.699 1.654 1.359 43 0.703 1.643 1.331 44 0.712 1.618 1.267 45 0.717 1.603 1.230 46 0.726 1.578 1.173 47 0.731 1.564 1.142 48 0.734 1.556 1.126 49 0.737 1.549 1.109 50 0.740 1.539 1.091 51 0.743 1.532 1.077 52 0.744 1.530 1.072 53 0.748 1.519 1.050 54 0.812 1.354 0.786 55 0.835 1.298 0.714 56 0.843 1.280 0.692 57 0.850 1.262 0.672 58 0.863 1.232 0.638 59 0.877 1.200 0.604 60 0.890 1.172 0.575 61 0.893 1.165 0.569 62 0.901 1.149 0.553 63 0.911 1.128 0.533 64 0.918 1.113 0.519 65 0.936 1.075 0.486 66 0.945 1.057 0.471 0.239469e-21 -21.620750 -49.783616 0.357248e+34 33.552969 77.258567 0.253689e-38 -38.595698 -88.869878 1 0.957655e+01 0.981209 2.259317 2 0.689223e+01 0.838359 1.930394 3 0.595266e+01 0.774711 1.783838 4 0.513975e+01 0.710942 1.637004 5 0.471031e+01 0.673049 1.549753 6 0.390587e+01 0.591718 1.362480 7 0.371465e+01 0.569918 1.312284 8 0.309025e+01 0.489993 1.128251 9 0.289348e+01 0.461420 1.062459 10 0.275952e+01 0.440834 1.015058 11 0.261487e+01 0.417451 0.961216 12 0.225914e+01 0.353943 0.814983 13 0.218209e+01 0.338873 0.780284 14 0.199351e+01 0.299618 0.689896 15 0.194812e+01 0.289615 0.666864 16 0.188836e+01 0.276085 0.635709 17 0.164880e+01 0.217167 0.500046 18 0.144188e+01 0.158929 0.365947 19 0.140323e+01 0.147129 0.338776 20 0.139052e+01 0.143178 0.329680 21 0.125868e+01 0.099915 0.230063 22 0.125002e+01 0.096919 0.223163 23 0.121240e+01 0.083644 0.192598 24 0.111896e+01 0.048815 0.112402 25 0.107728e+01 0.032327 0.074435 26 0.105996e+01 0.025290 0.058233 27 0.102665e+01 0.011424 0.026304 28 0.100522e+01 0.002263 0.005211 29 0.966623e+00 -0.014743 -0.033947 30 0.950116e+00 -0.022223 -0.051171 31 0.930859e+00 -0.031116 -0.071648 32 0.909582e+00 -0.041158 -0.094770 33 0.851305e+00 -0.069915 -0.160985 34 0.835767e+00 -0.077915 -0.179405 35 0.818869e+00 -0.086785 -0.199831 36 0.783023e+00 -0.106226 -0.244594 37 0.741035e+00 -0.130161 -0.299707 38 0.706574e+00 -0.150842 -0.347327 39 0.656488e+00 -0.182774 -0.420852 40 0.624155e+00 -0.204708 -0.471357 41 0.611281e+00 -0.213759 -0.492198 42 0.608661e+00 -0.215625 -0.496494 43 0.596430e+00 -0.224440 -0.516793 44 0.569201e+00 -0.244734 -0.563521 45 0.553413e+00 -0.256951 -0.591651 46 0.529829e+00 -0.275864 -0.635201 47 0.517430e+00 -0.286148 -0.658881 48 0.510662e+00 -0.291867 -0.672048 49 0.504017e+00 -0.297555 -0.685145 50 0.496502e+00 -0.304079 -0.700168 51 0.490738e+00 -0.309150 -0.711845 52 0.489068e+00 -0.310631 -0.715254 53 0.480165e+00 -0.318609 -0.733625 54 0.377292e+00 -0.423322 -0.974735 55 0.350104e+00 -0.455803 -1.049526 56 0.341666e+00 -0.466398 -1.073921 57 0.333831e+00 -0.476473 -1.097120 58 0.321172e+00 -0.493262 -1.135779 59 0.308305e+00 -0.511020 -1.176667 60 0.297270e+00 -0.526850 -1.213116 61 0.294785e+00 -0.530494 -1.221508 62 0.288884e+00 -0.539277 -1.241731 63 0.280962e+00 -0.551352 -1.269535 64 0.275823e+00 -0.559370 -1.287997 65 0.262845e+00 -0.580300 -1.336191 66 0.257091e+00 -0.589914 -1.358326 0.378461e+17 16.578021 38.172305 1 0.100896e+02 1.003874 2.311504 2 0.741034e+01 0.869838 2.002876 3 0.647362e+01 0.811147 1.867736 4 0.566401e+01 0.753124 1.734132 5 0.523677e+01 0.719063 1.655705 6 0.443774e+01 0.647162 1.490145 7 0.424815e+01 0.628200 1.446483 8 0.363044e+01 0.559959 1.289353 9 0.343636e+01 0.536099 1.234413 10 0.330446e+01 0.519100 1.195272 11 0.316225e+01 0.499996 1.151283 12 0.281381e+01 0.449294 1.034538 13 0.273864e+01 0.437535 1.007462 14 0.255525e+01 0.407434 0.938152 15 0.251126e+01 0.399892 0.920784 16 0.245344e+01 0.389775 0.897489 17 0.222294e+01 0.346928 0.798832 18 0.202611e+01 0.306663 0.706118 19 0.198965e+01 0.298776 0.687958 20 0.197769e+01 0.296157 0.681927 21 0.185435e+01 0.268193 0.617536 22 0.184631e+01 0.266306 0.613191 23 0.181145e+01 0.258026 0.594128 24 0.172559e+01 0.236938 0.545570 25 0.168765e+01 0.227283 0.523340 26 0.167197e+01 0.223229 0.514004 27 0.164194e+01 0.215356 0.495875 28 0.162271e+01 0.210241 0.484097 29 0.158828e+01 0.200928 0.462654 30 0.157365e+01 0.196908 0.453396 31 0.155664e+01 0.192189 0.442533 32 0.153795e+01 0.186942 0.430450 33 0.148728e+01 0.172393 0.396948 34 0.147391e+01 0.168472 0.387921 35 0.145945e+01 0.164190 0.378061 36 0.142904e+01 0.155046 0.357006 37 0.139394e+01 0.144245 0.332136 38 0.136559e+01 0.135321 0.311587 39 0.132521e+01 0.122286 0.281573 40 0.129973e+01 0.113853 0.262157 41 0.128972e+01 0.110497 0.254429 42 0.128770e+01 0.109814 0.252856 43 0.127829e+01 0.106628 0.245520 44 0.125762e+01 0.099550 0.229222 45 0.124583e+01 0.095460 0.219804 46 0.122850e+01 0.089377 0.205798 47 0.121954e+01 0.086195 0.198471 48 0.121469e+01 0.084464 0.194485 49 0.120995e+01 0.082769 0.190582 50 0.120464e+01 0.080856 0.186179 51 0.120059e+01 0.079394 0.182812 52 0.119942e+01 0.078971 0.181838 53 0.119322e+01 0.076722 0.176658 54 0.112638e+01 0.051684 0.119007 55 0.111039e+01 0.045474 0.104709 56 0.110559e+01 0.043593 0.100376 57 0.110120e+01 0.041867 0.096402 58 0.109427e+01 0.039123 0.090083 59 0.108741e+01 0.036394 0.083800 60 0.108170e+01 0.034105 0.078529 61 0.108043e+01 0.033596 0.077359 62 0.107745e+01 0.032399 0.074601 63 0.107353e+01 0.030815 0.070955 64 0.107103e+01 0.029803 0.068623 65 0.106488e+01 0.027300 0.062860 66 0.106222e+01 0.026216 0.060365 0.100000e+01 0.000000 0.000000 0.153349e+10 9.185680 21.150811 0.615556e+08 7.789267 17.935451 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2500 -5.3761 -3.6791 6.5193 -411.7552 -350.5853 -349.1088 7.9842 3.9795 6.1632 -41.2721 19.8978 21.3743 7.9842 3.9795 6.1632 -102.1630 -191.9906 -58.2186 -62.7526 -62.9628 -111.7371 24.9466 -31.3466 11.9863 -51.1167 -15752.6562 -7230.5321 -4797.3612 246.5587 -4.4894 38.7615 -13.2443 157.2094 140.6218 -3487.8106 -3146.4821 -2065.9995 99.6390 -64.0762 7.7215 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2226.2456813 7.277E-9 3.607E-6 0.1199513 0.157975 -30.5103144,14.63667,15.8736444,6.5095703,3.1754127,4.5227316 C01 [X(C1H4Mo6O22Pt1)] 0.0673307 -2.1156374 -1.4485068 -0.0543758 -0.2087468 -0.3907601 -0.1527041 -0.3130753 -0.1693137 -0.750664 -0.0670962 0.3357788 3.1517279 0.0311569 0.1402531 -0.1424958 2.7290953 0.1923244 0.670093 0.1874665 2.0662304 2.7548069 -0.1549092 0.3487981 0.1849526 2.7254678 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