Gaussian 16 GINC-C0089 RABBANI15 Checkingoptimization ES64L-G16RevC.02 18-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 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:31,32;2;3;4;5;21;6;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;33;1/CRV:1.2,2-1;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1O3OOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3OOH/rB:;;;;s1;s6;s2;s3;s1s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s1s31;s5s21;s31;/rC:.4045,-1.3085,.9172;-4.2585,.7733,-.9326;-1.4015,2.7146,-.6431;2.2001,-2.0176,-1.9218;1.6393,2.032,1.4236;-2.4306,-1.5039,.6033;-1.945,.0597,-.574;-5.8755,1.2505,-.6973;-.795,2.1779,-2.1386;.4992,-.7339,-1.0712;-.2736,2.2226,.7086;-4.1655,-.8068,.1453;1.94,3.6596,1.7856;3.371,1.2732,1.5571;1.1945,-2.9868,-.4355;-4.1152,.4279,-2.5877;-2.3408,-3.0852,.0037;-2.537,-1.5377,2.3055;.8412,.1866,-1.0679;1.7867,-3.6129,-.0069;3.6113,.3013,-.1275;3.0429,-.3494,-1.9304;3.4699,-3.162,-1.8972;5.2189,.735,-.4927;3.477,-1.2995,.5215;1.4253,-2.2425,-3.4133;-3.293,2.3222,-.4441;.9497,1.1703,2.8527;-1.3805,4.4162,-.6972;-1.1583,-.1509,-1.1262;-.1005,-.2733,2.5037;.3014,-1.3405,3.0202;1.9771,1.4696,-.3917;-1.0004,.279,2.7678;/R:/0/N:31,2,3,6,5,21,4,8,16,9,29,7,17,18,13,28,24,25,23,26,32,27,12,11,14,33,22,10,15,1/E:(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(25,26)(28,29)/CRV:1.3,8.1,9.1,10.1,11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,28.3,29.3,30.5 g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.3243413/Gau-539873.inp" -scrdir="/tmp/slurmtmp.3243413/" 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 12 16 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 12.0000000 15.9949146 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 3.6000000 5.6000000 5.6000000 1.0000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 1174 A 1017 A 1688 1174 5152.8291994572 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 7 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01858 0.00098 0.00167 0.00257 0.00378 0.00448 0.00669 0.00710 0.00815 0.00858 0.00897 0.01457 0.01688 0.01730 0.01770 0.02071 0.02275 0.02550 0.02898 0.03093 0.03320 0.03842 0.04270 0.04673 0.04973 0.05176 0.05448 0.05864 0.06007 0.06446 0.07057 0.07241 0.07440 0.07753 0.08130 0.08439 0.08826 0.09250 0.09699 0.10119 0.10447 0.10771 0.11326 0.11590 0.12031 0.12185 0.13081 0.13837 0.14005 0.14019 0.14878 0.15053 0.15333 0.16135 0.16445 0.16764 0.17028 0.17083 0.17303 0.17878 0.18130 0.19569 0.19639 0.20232 0.20769 0.22704 0.22908 0.23722 0.25161 0.27781 0.29967 0.31173 0.33539 0.33852 0.34845 0.38820 0.41013 0.42000 0.42401 0.43886 0.44434 0.44692 0.44878 0.45704 0.49715 0.50947 0.52482 0.52657 0.53019 0.53502 0.53992 0.63134 0.71024 0.74697 1.18284 1.77381 6.599546430e-10 -2.50015372e-08 Linear search 1 2 0.00027157 0.00000010 0.00000006 0.00000001 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 5.48848 3.89187 4.27647 3.65763 3.21547 3.62664 3.20560 3.55755 3.21354 3.44405 3.68222 3.21800 4.36114 3.87388 3.50775 3.23162 3.20630 3.91038 3.20949 3.60911 3.35003 3.67310 3.77476 3.62542 3.20101 3.22554 1.86318 1.86364 3.67444 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0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00000 -0.00009 0.00003 -0.00003 0.00000 0.00000 -0.00005 0.00000 0.00004 -0.00006 -0.00002 0.00018 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00008 -0.00000 -0.00001 0.00000 0.00000 -0.00011 -0.00002 -0.00000 0.00005 -0.00011 0.00005 -0.00003 0.00001 -0.00005 0.00000 -0.00005 -0.00002 0.00013 -0.00004 0.00003 -0.00001 -0.00000 0.00003 -0.00003 -0.00002 -0.00003 0.00003 -0.00007 0.00004 0.00002 -0.00004 0.00002 0.00003 -0.00003 -0.00001 -0.00004 0.00008 0.00004 0.00004 -0.00006 0.00001 0.00007 -0.00000 -0.00001 -0.00008 0.00002 -0.00015 0.00022 -0.00003 -0.00008 -0.00012 0.00020 0.00001 -0.00008 -0.00001 -0.00009 -0.00001 -0.00002 0.00002 0.00013 0.00005 0.00002 -0.00005 0.00013 0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00004 0.00000 -0.00002 0.00002 -0.00011 -0.00006 0.00001 -0.00023 -0.00082 -0.00042 -0.00045 -0.00023 -0.00082 -0.00042 -0.00045 -0.00024 -0.00083 -0.00043 -0.00046 0.00001 0.00001 -0.00012 -0.00013 -0.00009 -0.00009 0.00021 0.00031 0.00012 0.00022 0.00009 0.00030 0.00018 0.00040 -0.00029 -0.00026 -0.00033 -0.00028 -0.00025 -0.00032 -0.00037 -0.00033 -0.00036 0.00020 0.00014 0.00018 0.00013 0.00011 0.00011 0.00008 0.00022 0.00020 0.00014 0.00012 -0.00011 -0.00026 -0.00013 -0.00028 -0.00012 -0.00027 -0.00014 -0.00029 0.00002 0.00005 0.00007 0.00008 0.00049 0.00063 0.00050 0.00041 -0.00022 -0.00008 -0.00008 0.00000 0.00030 0.00002 -0.00001 0.00019 0.00101 0.00043 0.00058 0.00063 0.00008 0.00004 0.00004 -0.00010 -0.00005 -0.00005 5.48809 3.89185 4.27642 3.65762 3.21547 3.62664 3.20560 3.55758 3.21354 3.44406 3.68218 3.21800 4.36106 3.87391 3.50772 3.23162 3.20631 3.91033 3.20950 3.60915 3.34998 3.67307 3.77494 3.62542 3.20101 3.22554 1.86315 1.86362 3.67436 1.81871 3.81746 3.22371 3.27721 3.74102 2.34167 2.05390 1.52186 1.83340 1.41041 1.20005 2.24340 1.77687 1.84644 1.80160 1.95661 2.08882 1.95845 1.92456 1.94875 1.85935 2.05436 1.86629 1.79388 1.18701 1.41037 2.72933 1.63175 2.28401 1.60189 1.92439 1.84529 1.89512 1.83906 1.70944 2.71975 1.54438 1.42038 1.78088 1.94655 2.06886 1.68627 1.34753 2.26517 1.33763 2.70380 1.58940 1.50941 1.38731 2.11300 2.20067 1.88367 1.77353 1.91787 1.95357 1.80211 1.84051 1.82602 2.57800 2.06152 1.82304 1.83501 2.01187 1.90477 2.70178 1.74501 1.73071 1.70250 1.57715 1.97450 2.00690 2.27283 1.41808 2.42426 2.23929 3.24381 2.84667 -0.58021 -0.89869 1.54454 -2.82124 -1.75169 -2.07017 0.37306 2.29047 1.68483 1.36635 -2.47361 -0.55620 -2.34977 2.02185 -0.47649 -2.38805 2.60852 0.69695 1.95890 -2.22615 0.54762 2.64576 1.88756 -0.57395 -3.01824 0.80343 -2.84943 1.46773 -0.88002 -2.94516 1.38189 -0.96510 0.80137 3.06440 -1.21336 0.67114 -1.58058 2.65784 0.53396 2.45632 -1.93169 -0.00933 -0.04015 1.88220 2.46178 -1.89905 -0.48595 -2.65353 0.46963 -1.69796 2.43618 0.26859 -1.97764 2.13796 1.29942 0.42513 -1.43606 2.88091 1.27976 -1.26158 -3.05688 -0.77661 0.25124 -2.28140 2.01678 -0.24106 0.75621 -2.52081 -0.69353 2.07315 0.23512 -0.07992 -2.16462 2.10163 0.12023 2.44866 -1.81657 -1.68148 2.26639 0.28723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001672 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.217083e-08 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 4 5 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 28 31 31 6 10 15 31 8 12 16 27 9 11 27 29 10 15 22 23 26 11 13 14 28 33 7 12 17 18 30 19 21 20 22 24 25 31 32 34 2.9044 2.0595 2.263 1.9355 1.7016 1.9191 1.6963 1.8826 1.7005 1.8225 1.9485 1.7029 2.3078 2.05 1.8562 1.7101 1.6967 2.0693 1.6984 1.9099 1.7728 1.9437 1.9975 1.9185 1.6939 1.7069 0.986 0.9862 1.9444 0.9624 2.0201 1.7059 1.7342 1.9797 1.2392 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 6 6 6 10 10 8 8 8 12 12 16 9 9 9 11 11 27 10 10 10 10 15 15 15 22 22 23 11 11 11 11 13 13 13 14 14 28 1 1 1 1 7 7 7 12 12 17 6 1 1 4 3 2 5 1 1 4 14 14 14 22 22 24 4 2 1 1 32 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 10 10 11 12 14 15 15 15 21 21 21 21 21 21 22 27 31 31 31 10 15 31 15 31 12 16 27 16 27 27 11 27 29 27 29 29 15 22 23 26 22 23 26 23 26 26 13 14 28 33 14 28 33 28 33 33 7 12 17 18 12 17 18 17 18 18 30 4 19 19 5 6 21 4 20 20 22 24 25 24 25 25 21 3 32 34 34 87.1935 105.0525 80.8076 68.7598 128.5365 101.8105 105.793 103.2267 112.1063 119.673 112.2132 110.2671 111.6559 106.5329 117.7045 106.9324 102.7828 68.0125 80.8064 156.3826 93.4902 130.8628 91.7842 110.2583 105.7254 108.584 105.371 97.9463 155.8259 88.4842 81.3796 102.0399 111.5282 118.533 96.6162 77.2081 129.7887 76.639 154.9246 91.0531 86.4847 79.492 121.0733 126.078 107.9259 101.6205 109.8869 111.9361 103.2543 105.4548 104.6222 147.701 118.1132 104.4512 105.1408 115.2641 109.1328 154.8011 99.9812 99.1612 97.5471 90.364 113.1308 114.985 130.2232 81.2512 138.8987 128.3083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 15 1 31 6 -1 185.8601 -DE/DX|=|0.0 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 10 10 10 15 15 15 15 31 31 31 31 6 6 15 15 31 31 6 6 10 10 6 6 10 10 8 16 27 8 12 16 9 27 29 9 11 29 15 15 22 22 23 23 26 26 10 10 22 22 23 23 26 26 10 15 23 26 13 14 28 33 11 13 28 33 1 12 17 18 1 7 17 18 5 5 5 14 24 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 31 31 31 31 12 12 12 27 27 27 11 11 11 27 27 27 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 22 22 22 22 11 11 11 11 14 14 14 14 7 7 7 7 12 12 12 12 21 21 21 22 22 7 12 17 18 7 12 17 18 7 12 17 18 4 19 4 19 4 19 4 20 4 20 32 34 32 34 6 6 6 3 3 3 5 5 5 2 2 2 1 19 1 19 1 19 1 19 1 20 1 20 1 20 1 20 21 21 21 21 3 3 3 3 21 21 21 21 30 30 30 30 2 2 2 2 22 24 25 4 4 -33.23 -51.4442 88.5201 -161.6192 -100.3511 -118.5652 21.3991 131.2597 96.5476 78.3335 -141.7022 -31.8416 -134.6325 115.8432 -27.2938 -136.818 149.4619 39.9376 112.2245 -127.5665 31.3691 151.5782 108.1441 -32.9022 -172.9431 46.0106 -163.2436 84.1098 -50.4029 -168.7291 79.1908 -55.2776 45.9367 175.5965 -69.4998 38.4418 -90.5687 152.273 30.586 140.7304 -110.6839 -0.5395 -2.3135 107.831 141.0416 -108.814 -27.8361 -152.0208 26.9149 -97.2698 139.5892 15.4045 -113.3024 122.5128 74.4498 24.355 -82.2846 165.0597 73.2968 -72.3196 -175.1755 -44.52 14.4077 -130.7102 115.5573 -13.8116 43.3104 -144.4326 -39.7357 118.7717 13.4135 -4.6033 -124.0569 120.3788 6.8837 140.2957 -104.0841 -96.3361 129.8579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5.431312 0.000000 4.677828 3.466165 0.000000 3.433185 7.105003 6.082796 0.000000 3.597213 6.474484 3.739520 5.282528 0.000000 2.859125 3.299356 4.517551 5.299415 5.453335 0.000000 3.100947 2.447448 2.710857 4.828406 4.552729 2.016597 0.000000 6.970950 1.702322 4.707752 8.797482 7.847351 4.598454 4.108805 0.000000 4.788744 3.927208 1.700659 5.159467 4.316977 4.873305 2.873572 5.361807 0.000000 2.071950 4.992664 3.960862 2.294400 3.895383 3.461357 2.617494 6.686941 3.360528 0.000000 3.601702 4.546768 1.827976 5.569296 2.050994 4.307040 3.019425 5.856899 2.894849 3.536366 0.000000 4.661876 1.915013 4.545511 6.801532 6.586992 1.925033 2.489798 2.804731 5.048315 4.821368 4.964077 0.000000 5.272045 7.357994 4.237649 6.785482 1.694333 6.867448 5.798322 8.546989 5.007458 5.435099 2.850422 7.740627 0.000000 3.984311 8.040946 5.449378 4.929770 1.895371 6.502333 5.854391 9.517391 5.641987 4.379895 3.860595 7.944744 2.791951 0.000000 2.295743 6.642297 6.268040 2.039541 5.370493 4.052092 4.376806 8.246699 5.790761 2.441922 5.531904 5.815469 7.047273 5.182204 0.000000 5.977224 1.696841 4.046465 6.804926 7.195630 4.092970 2.983328 2.710893 3.779910 4.994233 5.370668 2.999420 8.138456 8.598624 6.669683 0.000000 3.395304 4.409350 5.910901 5.046585 6.636487 1.693582 3.221941 5.637727 5.888981 3.840618 5.739645 2.922473 8.184974 7.350772 3.563867 4.712341 0.000000 3.260762 4.334682 5.297717 6.367182 5.564281 1.705860 3.345709 5.285523 6.049011 4.611653 4.670455 2.802299 6.879392 6.585255 4.851524 5.504362 2.780588 0.000000 2.523239 5.135113 3.406038 2.726578 3.201528 4.044216 2.832503 6.810567 2.790873 0.982012 2.922977 5.246583 4.627234 3.804053 3.255036 5.189796 4.688178 5.075987 0.000000 2.841575 7.525939 7.113872 2.526451 5.825202 4.754561 5.266400 9.101582 6.689044 3.328524 6.229767 6.582287 7.491773 5.369394 0.962529 7.604009 4.161125 5.324300 4.056624 0.000000 3.737203 7.924929 5.587360 3.253956 3.047978 6.348061 5.579469 9.551219 5.194400 3.412834 4.413927 7.860170 4.210859 1.959629 4.092412 8.109708 6.849410 6.863210 2.927612 4.320351 0.000000 3.998728 7.454243 5.549613 1.868949 4.346380 6.140986 5.185176 9.144283 4.600013 2.712219 4.957676 7.515273 5.576529 3.860508 3.550643 7.230061 6.341140 7.105665 2.424577 3.991063 1.999312 0.000000 4.555508 8.726075 7.735495 1.709552 6.430911 6.619488 6.438230 10.404138 6.838303 3.924609 7.056741 8.247334 7.901794 5.622562 2.710098 8.420049 6.114230 7.508932 4.337152 2.570952 3.891881 2.845012 0.000000 5.416833 9.487618 6.911676 4.328033 4.262409 8.045413 7.196094 11.108245 6.399808 4.976690 5.815752 9.531626 4.949231 2.811770 5.481888 9.571190 8.484711 8.552730 4.449197 5.560659 1.704610 2.824560 4.496524 0.000000 3.097854 8.139295 6.424128 2.848812 3.910199 5.911692 5.696086 9.770228 6.117070 3.423991 5.148482 7.667640 5.343507 2.775316 2.995457 8.384041 6.107711 6.277543 3.417889 2.913487 1.732609 2.665191 3.052765 2.863945 0.000000 4.546189 6.895994 6.343358 1.695789 6.458589 5.616689 4.972003 8.536973 5.108357 2.935816 6.309813 6.781075 7.882203 6.391497 3.078082 6.205636 5.154644 6.993007 3.426820 3.689503 4.695390 2.898161 2.706338 5.638009 4.536722 0.000000 5.357899 1.889349 1.941967 7.154827 5.282052 4.059530 2.636852 2.807478 3.021919 4.910614 3.233522 3.301418 5.843358 7.036633 6.951470 2.976400 5.508846 4.799043 4.694853 7.824322 7.200972 7.034913 8.827477 8.658733 7.738343 7.205225 0.000000 3.191852 6.450627 4.487113 5.875536 1.805641 4.861799 4.621142 7.693655 5.382598 4.384765 2.683488 6.115905 2.883838 2.748103 5.306003 7.470060 6.087156 4.448512 4.043572 5.635338 4.089164 5.437805 6.905222 5.441289 4.233392 7.151011 5.495135 0.000000 6.210132 4.648568 1.702643 7.464190 4.393371 6.151614 4.394730 5.497951 2.725841 5.495203 2.830837 5.978875 4.214547 6.126757 7.842442 5.192206 7.595127 6.767838 4.791973 8.658817 6.494235 6.618026 9.077204 7.559393 7.599338 7.719376 2.847283 5.344927 0.000000 2.821064 3.240737 2.916079 3.923873 4.369592 2.537860 0.983933 4.939587 2.565193 1.757995 3.127755 3.330228 5.709514 5.453738 3.749043 3.348678 3.359404 3.949823 2.028702 4.681017 4.894059 4.282097 5.575090 6.469561 5.051813 4.034969 3.337385 4.692701 4.592609 0.000000 1.960522 5.494708 4.530151 5.283921 3.083348 3.248877 3.603478 6.776370 5.295369 3.653978 3.079210 4.729832 4.488508 3.916433 4.204628 6.521602 4.379050 2.752227 3.722107 4.584493 4.585902 5.435764 6.360804 6.187912 4.216653 6.420023 5.061428 1.818893 5.820271 3.782892 0.000000 2.105737 6.394103 5.723970 5.337273 3.963915 3.651219 4.463717 7.660748 6.339899 4.140845 4.286027 5.338816 5.404731 4.288914 3.930585 7.354007 4.373101 2.933582 4.397247 4.066069 4.853802 5.745142 6.126805 6.389858 4.040970 6.592925 6.191649 2.598560 7.056091 4.553991 1.251950 0.000000 3.450283 6.297614 3.609511 3.814641 1.930227 5.409246 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AuxInfo=1/1/N:31,32;2;3;4;5;21;6;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;33;1/CRV:1.2,2-1;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1O3OOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3OOH/rB:;;;;s1;s6;s2;s3;s1s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s1s31;s5s21;s31;/rC:.6563,-1.1331,1.1383;-4.3834,-.1119,-.7657;-1.8614,2.2727,-.944;2.4507,-1.9847,-1.6549;1.3432,2.4897,.9698;-2.1744,-1.7726,1.022;-1.9479,-.4154,-.4261;-6.0496,.1415,-.531;-1.2365,1.5916,-2.3714;.5767,-.8676,-.9024;-.6207,2.1941,.3887;-4.0056,-1.4705,.536;1.3245,4.1876,1.0054;3.2134,2.1102,1.0469;1.687,-2.8286,.0501;-4.2231,-.6869,-2.3535;-1.8258,-3.4078,.75;-2.2072,-1.4571,2.6991;.7788,.0861,-1.0515;2.3989,-3.2563,.5366;3.5109,.8411,-.3959;2.9792,-.2423,-2.0159;3.896,-2.8887,-1.5189;5.0048,1.4125,-.989;3.6599,-.6112,.5401;1.6597,-2.6042,-3.0221;-3.652,1.6099,-.555;.9298,1.8013,2.5502;-2.1329,3.9214,-1.2723;-1.1369,-.5805,-.962;.0155,.0454,2.5336;.5924,-.7907,3.2433;1.6721,1.6002,-.7269;-.8686,.6326,2.7677;/R:/0/N:31,2,3,6,5,21,4,8,16,9,29,7,17,18,13,28,24,25,23,26,32,27,12,11,14,33,22,10,15,1/E:(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(25,26)(28,29)/CRV:1.3,8.1,9.1,10.1,11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,28.3,29.3,30.5 0.0904073 0.0524171 0.0442592 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= 1138 1138 1138 1138 1138 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= 1139 1138 1139 1139 1139 MxSgAt= 34 MxSgA2= 34. 1 -2.97438817e-01 -7.03092782e-01 2.04284691e+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 6 8 8 1 -0.000013368 0.000000212 0.000008660 0.000000537 0.000002665 -0.000006253 0.000007170 -0.000006337 0.000002775 0.000007837 0.000006804 0.000003437 -0.000009841 -0.000004795 0.000023011 0.000003078 -0.000015154 -0.000009020 0.000003488 0.000012446 -0.000012099 -0.000000095 -0.000001319 -0.000007979 0.000006876 0.000009634 0.000006952 0.000011120 -0.000009564 -0.000013665 -0.000012699 0.000004627 0.000013888 0.000004443 -0.000004654 -0.000012632 -0.000006767 -0.000008860 0.000019552 -0.000004202 -0.000007944 0.000004110 -0.000001956 0.000009054 0.000001036 0.000007901 0.000008138 -0.000010170 -0.000001840 -0.000001513 -0.000019352 -0.000004701 -0.000013418 -0.000014869 -0.000002566 0.000007713 0.000007411 0.000000721 0.000000528 -0.000018210 0.000010294 0.000005261 0.000007639 0.000008581 0.000019110 0.000002205 0.000001876 0.000007492 -0.000010783 -0.000000577 0.000006475 0.000013782 0.000000938 -0.000008762 0.000007861 0.000006389 0.000016690 -0.000002196 -0.000007463 0.000004308 0.000006198 -0.008650615 -0.011894005 -0.002861162 -0.000003465 0.000003008 0.000016484 0.000000420 -0.000001794 -0.000003959 0.008629149 0.011884472 0.002857259 0.000003342 -0.000021899 -0.000002897 0.000004398 0.000010933 0.000007834 0.000001597 -0.000019550 -0.000004848 0.011894005 0.002096593 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -2226.18712357019 -2226.18712656726 -0.000002997071 -2226.18712566978 0.000000897479 -2226.18712660652 -0.000000936735 -2226.18712661631 -0.000000009789 -2226.18712662747 -0.000000011158 -2226.18712662986 -0.000000002391 -2226.18712662988 -0.000000000028 -2226.18712663 8 1.870949580327e+03 -1.543055779679e+04 6.195896914237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761150158 LenY= 14759770708 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 /apps/gaussian/g16c02/g16/l716.exe) PT48796.600S 2025-09-18T23:10:27.000 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 C O O H 0.712940 1.903797 1.845529 1.745343 1.764803 1.554981 -0.836298 -0.645028 -0.578510 -0.817568 -0.793985 -0.824592 -0.628125 -0.739558 -0.751378 -0.595427 -0.593065 -0.606671 0.431771 0.351461 1.773827 -0.753604 -0.622332 -0.658224 -0.599448 -0.631230 -0.845078 -0.597755 -0.645407 0.446138 0.329529 -0.444431 -0.770924 0.118517 -2.00000 -18.85103 -18.81544 -18.81270 -18.80966 -18.80677 -18.80317 -18.80198 -18.79849 -18.79722 -18.79485 -18.79216 -18.78983 -18.78782 -18.78695 -18.78560 -18.78541 -18.78245 -18.78143 -18.78115 -18.77525 -18.77382 -18.76820 -10.00193 -3.69967 -2.42743 -2.42347 -2.41347 -2.40766 -2.40628 -2.39936 -1.98515 -1.96376 -1.95451 -1.46260 -1.45552 -1.45462 -1.45056 -1.44627 -1.44557 -1.44355 -1.44061 -1.43876 -1.43863 -1.43475 -1.43300 -1.43188 -1.42951 -1.42760 -1.42711 -1.42452 -1.41871 -0.89449 -0.79734 -0.78657 -0.77278 -0.75627 -0.74826 -0.73822 -0.72898 -0.72355 -0.72300 -0.72054 -0.71810 -0.71361 -0.71264 -0.71184 -0.70464 -0.70244 -0.70146 -0.69752 -0.69455 -0.69217 -0.68880 -0.42613 -0.32517 -0.30800 -0.29443 -0.26557 -0.25572 -0.25352 -0.25103 -0.24385 -0.24152 -0.23222 -0.22659 -0.22192 -0.21634 -0.21568 -0.21374 -0.21171 -0.20997 -0.20513 -0.20397 -0.20160 -0.19852 -0.19583 -0.19111 -0.18924 -0.18705 -0.18572 -0.18454 -0.18250 -0.18020 -0.17624 -0.17011 -0.16743 -0.16581 -0.16260 -0.15876 -0.15546 -0.15325 -0.14846 -0.14484 -0.13919 -0.13707 -0.13185 -0.12975 -0.12898 -0.12524 -0.12321 -0.12090 -0.11569 -0.11360 -0.11330 -0.10949 -0.10738 -0.10445 -0.10187 -0.10063 -0.09748 -0.09600 -0.09433 -0.09175 -0.09021 -0.08764 -0.08362 -0.08111 -0.07972 -0.07689 -0.07539 -0.07178 -0.07106 -0.06581 -0.06160 -0.05311 0.03571 0.05550 0.06191 0.06923 0.07600 0.07991 0.08094 0.08557 0.09324 0.09868 0.10256 0.10476 0.10758 0.11646 0.12445 0.12816 0.13000 0.13872 0.14650 0.15221 0.15611 0.16205 0.16482 0.16753 0.17259 0.17790 0.18003 0.18517 0.18736 0.19180 0.19321 0.19702 0.19882 0.20209 0.20363 0.20818 0.21292 0.21454 0.21677 0.21926 0.22610 0.23164 0.23285 0.23654 0.24160 0.24691 0.24829 0.25324 0.25368 0.25922 0.26430 0.27112 0.27620 0.27994 0.28454 0.28737 0.29581 0.30430 0.31384 0.32231 0.32723 0.34926 0.35790 0.36465 0.37549 0.37914 0.38461 0.39974 0.40873 0.41063 0.41879 0.43020 0.43262 0.43942 0.44250 0.44807 0.45111 0.45537 0.46042 0.46357 0.46589 0.47155 0.47652 0.48082 0.48951 0.49124 0.49274 0.49834 0.49940 0.51662 0.51975 0.52127 0.52413 0.52671 0.52815 0.53217 0.53321 0.53479 0.54361 0.54662 0.55466 0.56103 0.56491 0.56929 0.57415 0.57910 0.58531 0.58688 0.59741 0.59929 0.60749 0.61507 0.61831 0.62175 0.62334 0.62570 0.63275 0.64475 0.64865 0.65638 0.65759 0.66100 0.66281 0.67313 0.67511 0.67691 0.68093 0.68435 0.69320 0.69426 0.69672 0.70011 0.70305 0.71128 0.71282 0.71454 0.72374 0.72693 0.73108 0.73815 0.74291 0.74421 0.74856 0.75166 0.75975 0.76260 0.76801 0.77135 0.77233 0.77700 0.78025 0.78384 0.78554 0.78743 0.79054 0.79338 0.79941 0.80086 0.80534 0.80849 0.81543 0.81693 0.82058 0.82709 0.83010 0.83179 0.83966 0.84857 0.84999 0.85882 0.86302 0.86414 0.87246 0.87970 0.88419 0.88945 0.89730 0.90891 0.91554 0.91997 0.92586 0.93086 0.93685 0.94308 0.95386 0.96114 0.97084 0.97597 0.98016 0.99761 1.00740 1.01335 1.01580 1.01736 1.02896 1.03238 1.03437 1.04485 1.05577 1.05834 1.06454 1.07262 1.07958 1.09456 1.10091 1.10484 1.11638 1.12204 1.12614 1.12907 1.13554 1.13783 1.14658 1.16110 1.16622 1.17282 1.17767 1.18305 1.19372 1.20046 1.20687 1.21505 1.22151 1.22768 1.23969 1.24191 1.25413 1.26074 1.26491 1.27322 1.27894 1.28125 1.28859 1.29813 1.30620 1.30972 1.31379 1.31907 1.32191 1.32623 1.33155 1.33376 1.34397 1.34691 1.35118 1.35811 1.36087 1.36909 1.37261 1.37757 1.38962 1.39474 1.39814 1.40099 1.41296 1.42158 1.43300 1.43869 1.44352 1.45005 1.45579 1.46206 1.46568 1.47016 1.47340 1.48268 1.48992 1.49364 1.50189 1.50487 1.50649 1.51522 1.51628 1.52182 1.52435 1.52518 1.53830 1.53960 1.54230 1.55185 1.55343 1.56231 1.56354 1.56686 1.57584 1.58096 1.58885 1.59494 1.59896 1.60130 1.61610 1.61800 1.62355 1.62453 1.62970 1.63714 1.64063 1.64653 1.65096 1.65931 1.66427 1.66520 1.67312 1.67859 1.68262 1.68627 1.69242 1.69938 1.70085 1.70707 1.70759 1.71377 1.72491 1.73805 1.73832 1.74092 1.74255 1.74991 1.75938 1.76451 1.76727 1.76971 1.77529 1.77924 1.78531 1.79321 1.80117 1.80441 1.80583 1.80995 1.81409 1.81895 1.82030 1.82419 1.82705 1.83203 1.84234 1.84545 1.84675 1.85037 1.86085 1.86494 1.87105 1.87431 1.87806 1.87967 1.89296 1.89411 1.89529 1.90330 1.90615 1.91362 1.91571 1.92278 1.92503 1.93049 1.93955 1.94193 1.95526 1.96302 1.96400 1.96782 1.97867 1.98282 1.99623 2.00097 2.00691 2.01264 2.02131 2.02872 2.04551 2.05328 2.06219 2.06966 2.07529 2.07936 2.09475 2.10307 2.11879 2.12471 2.12841 2.14126 2.15133 2.15921 2.16858 2.17279 2.18367 2.19516 2.20033 2.21116 2.21476 2.21699 2.22898 2.23618 2.24722 2.24801 2.25543 2.25614 2.26064 2.26479 2.26671 2.27084 2.28064 2.28575 2.29666 2.30858 2.30918 2.31545 2.32096 2.32903 2.33313 2.34069 2.34265 2.34916 2.35704 2.36594 2.37269 2.37417 2.37931 2.38989 2.39481 2.41267 2.42258 2.42486 2.44022 2.44983 2.46123 2.47617 2.48045 2.49941 2.50179 2.51460 2.52111 2.52275 2.53323 2.53657 2.54904 2.55211 2.56517 2.56779 2.57194 2.58085 2.58791 2.60337 2.60874 2.61194 2.61616 2.62526 2.63487 2.63829 2.64482 2.66527 2.67795 2.68207 2.68828 2.71042 2.71330 2.74980 2.75503 2.80174 2.84307 2.86340 2.88550 2.90858 2.93498 2.95324 2.95878 2.96254 2.96611 2.97365 2.98071 2.99163 2.99212 2.99590 3.00089 3.00580 3.00776 3.01118 3.01854 3.02017 3.02455 3.02676 3.04166 3.04854 3.05247 3.05597 3.06553 3.06797 3.07861 3.08713 3.09193 3.09824 3.10934 3.11916 3.12680 3.12990 3.13158 3.14632 3.16158 3.16501 3.18700 3.21965 3.23733 3.24033 3.27910 3.28368 3.30833 3.31369 3.31824 3.33816 3.35838 3.36903 3.38409 3.39018 3.40302 3.43069 3.43886 3.45008 3.45820 3.46969 3.48435 3.48985 3.49773 3.50510 3.51750 3.53400 3.54496 3.54940 3.55167 3.57282 3.58927 3.60951 3.62516 3.64373 3.66342 3.67187 3.69628 3.71609 3.73056 3.74891 3.76419 3.79428 3.81303 3.82412 3.85404 3.89784 3.91441 3.93122 3.94422 4.00823 4.07222 4.09796 4.12072 4.12743 4.16478 4.18923 4.19927 4.22113 4.23223 4.24513 4.28855 4.29126 4.30219 4.30509 4.30981 4.31447 4.33818 4.62953 5.38123 5.39074 5.39310 5.39674 5.40464 5.40663 5.40853 5.40914 5.41064 5.41225 5.41335 5.41461 5.41598 5.41861 5.42025 5.42081 5.42206 5.42338 5.42503 5.42610 5.42630 5.42755 5.42843 5.42907 5.43082 5.43267 5.43325 5.43417 5.43496 5.43549 5.43647 5.43684 5.43802 5.44079 5.44302 5.44486 5.44591 5.44652 5.44718 5.44736 5.44782 5.44894 5.44979 5.45010 5.45173 5.45236 5.45422 5.45490 5.45574 5.45618 5.45665 5.45750 5.45803 5.45893 5.45971 5.45975 5.46137 5.46228 5.46379 5.46511 5.46605 5.46814 5.46950 5.47109 5.47240 5.47500 5.47617 5.47689 5.47832 5.48061 5.48152 5.48455 5.48784 5.49058 5.49290 5.49845 5.50089 5.50264 5.50490 5.50963 5.51017 5.51239 5.51928 5.52364 5.52423 5.52503 5.52812 5.52884 5.53471 5.53728 5.53840 5.54569 5.54721 5.55363 5.55540 5.55732 5.56078 5.56244 5.56636 5.56853 5.57360 5.57509 5.58248 5.58530 5.58634 5.58980 5.59090 5.59787 5.59855 5.60490 5.60830 5.61099 5.61403 5.62063 5.62533 5.63040 5.63504 5.63923 5.64314 5.65370 5.66120 5.66346 5.67309 5.67538 5.68137 5.69032 5.69337 5.69910 5.70538 5.70808 5.71256 5.72299 5.73019 5.73572 5.73899 5.75038 5.75222 5.75560 5.76331 5.76751 5.79152 5.80232 5.81312 5.83083 5.83571 5.84725 5.86438 5.89038 6.26884 6.37790 6.39199 6.46357 6.47592 6.49625 6.50868 6.52128 6.53885 6.54208 6.54529 6.55116 6.55175 6.55866 6.56230 6.57775 6.58003 6.58281 6.58522 6.59481 6.59967 6.60206 6.60806 6.61069 6.61482 6.62292 6.62616 6.63734 6.63909 6.64195 6.64554 6.65401 6.66260 6.66901 6.66982 6.67791 6.68634 6.68981 6.69544 6.69667 6.70232 6.70548 6.71032 6.71801 6.72696 6.73266 6.73589 6.73897 6.74496 6.75041 6.75200 6.75725 6.77045 6.77671 6.78728 6.79067 6.80279 6.80487 6.80779 6.81405 6.82416 6.82677 6.83883 6.84422 6.84786 6.85434 6.85930 6.86230 6.86729 6.89382 6.90267 6.91125 6.92756 6.93620 6.94760 6.94865 6.95808 6.97014 6.97450 6.98011 6.98775 7.00913 7.03268 7.03931 7.06871 7.07736 7.10610 7.11438 7.12808 7.13891 7.14758 7.15048 7.18424 7.20250 7.23737 7.24237 7.25318 7.26456 7.26958 7.27466 7.28250 7.28659 7.28899 7.29185 7.30362 7.30640 7.31238 7.31852 7.31926 7.32472 7.35436 7.36462 7.37411 7.42270 7.44480 7.46792 22.98111 25.20931 25.26638 25.31857 25.35876 25.39365 25.43466 30.06550 30.35465 34.56618 43.94316 43.95993 43.99245 44.00465 44.02849 44.04403 44.05918 44.10353 44.11380 44.12968 44.14154 44.15052 44.15844 44.18676 44.19379 44.20805 44.22866 44.23816 44.26445 44.30065 44.30474 44.32728 52.64519 85.16125 85.19019 85.20657 85.21464 85.23748 85.24727 284.87289 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 C O O H 0.724199 1.900752 1.842552 1.746662 1.786758 1.575461 -0.827989 -0.643971 -0.576968 -0.815584 -0.797256 -0.825911 -0.636362 -0.753097 -0.761163 -0.593023 -0.592507 -0.612379 0.440251 0.352592 1.784750 -0.753534 -0.626743 -0.657846 -0.610071 -0.633813 -0.844043 -0.636475 -0.644906 0.451436 0.302083 -0.419992 -0.786486 0.142622 -2.00000 -5.67071604e-01 -9.72900232e-01 2.16678074e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4414 -2.4729 5.5074 6.2068 -417.8943 -360.3436 -334.6991 -1.5728 1.5544 -6.9283 -46.9153 10.6354 36.2799 -1.5728 1.5544 -6.9283 107.4200 -170.3216 84.2552 -5.2150 -29.3827 122.8305 6.0942 5.8720 54.6231 -64.0853 -16536.1312 -7394.0846 -3977.5388 -60.0826 80.7627 33.3566 -192.8190 44.0974 -149.4825 -3658.7888 -3044.6507 -1859.2613 -89.1247 65.2045 -15.0767 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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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0.000004409 1134.7155000000002 AuxInfo=1/1/N:31,32;2;3;4;5;21;6;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;33;1/CRV:1.2,2-1;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1O3OOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3OOH/rB:;;;;s1;s6;s2;s3;s1s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s1s31;s5s21;s31;/rC:.3993,-1.3728,.9156;-4.2789,.7897,-.9567;-1.405,2.7129,-.6093;2.2163,-2.0199,-1.9176;1.6605,2.0582,1.4286;-2.4831,-1.4996,.582;-1.9498,.0289,-.5882;-5.8957,1.2743,-.7415;-.8032,2.1925,-2.1122;.4973,-.7509,-1.0453;-.2829,2.1999,.732;-4.2073,-.8162,.0916;1.9084,3.7035,1.7691;3.4379,1.3634,1.5046;1.2181,-3.0043,-.4219;-4.1073,.4776,-2.6152;-2.3805,-3.0987,.0326;-2.5759,-1.4761,2.2862;.8571,.1667,-1.0124;1.8197,-3.6223,.0052;3.6251,.3295,-.1316;3.0365,-.3548,-1.9388;3.4882,-3.1628,-1.894;5.2264,.736,-.5566;3.4805,-1.2662,.5321;1.429,-2.2538,-3.4022;-3.2996,2.3025,-.4122;1.0402,1.1874,2.8427;-1.39,4.4154,-.6446;-1.1416,-.175,-1.115;-.1374,-.3612,2.476;.252,-1.3915,3.044;1.9555,1.4312,-.3874;-.9309,.3166,2.7796;/R:/0/N:31,2,3,6,5,21,4,8,16,9,29,7,17,18,13,28,24,25,23,26,32,27,12,11,14,33,22,10,15,1/E:(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(25,26)(28,29)/CRV:1.3,8.1,9.1,10.1,11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,28.3,29.3,30.5 Gaussian 16 GINC-C0089 RABBANI15 Checking optimization ES64L-G16RevC.02 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:31,32;2;3;4;5;21;6;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;33;1/CRV:1.2,2-1;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1O3OOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3OOH/rB:;;;;s1;s6;s2;s3;s1s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s1s31;s5s21;s31;/rC:.3993,-1.3728,.9156;-4.2789,.7897,-.9567;-1.405,2.7129,-.6093;2.2163,-2.0199,-1.9176;1.6605,2.0582,1.4286;-2.4831,-1.4996,.582;-1.9498,.0289,-.5882;-5.8957,1.2743,-.7415;-.8032,2.1925,-2.1122;.4973,-.7509,-1.0453;-.2829,2.1999,.732;-4.2073,-.8162,.0916;1.9084,3.7035,1.7691;3.4379,1.3634,1.5046;1.2181,-3.0043,-.4219;-4.1073,.4776,-2.6152;-2.3805,-3.0987,.0326;-2.5759,-1.4761,2.2862;.8571,.1667,-1.0124;1.8197,-3.6223,.0052;3.6251,.3295,-.1316;3.0365,-.3548,-1.9388;3.4882,-3.1628,-1.894;5.2264,.736,-.5566;3.4805,-1.2662,.5321;1.429,-2.2538,-3.4022;-3.2996,2.3025,-.4122;1.0402,1.1874,2.8427;-1.39,4.4154,-.6446;-1.1416,-.175,-1.115;-.1374,-.3612,2.476;.252,-1.3915,3.044;1.9555,1.4312,-.3875;-.9309,.3166,2.7796;/R:/0/N:31,2,3,6,5,21,4,8,16,9,29,7,17,18,13,28,24,25,23,26,32,27,12,11,14,33,22,10,15,1/E:(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(25,26)(28,29)/CRV:1.3,8.1,9.1,10.1,11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,28.3,29.3,30.5 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 12 16 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 12.0000000 15.9949146 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 3.6000000 5.6000000 5.6000000 1.0000000 (Enter /apps/gaussian/g16c02/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 4 5 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 28 31 31 6 10 15 31 8 12 16 27 9 11 27 29 10 15 22 23 26 11 13 14 28 33 7 12 17 18 30 19 21 20 22 24 25 31 32 34 2.9044 2.0595 2.263 1.9355 1.7016 1.9191 1.6963 1.8826 1.7005 1.8225 1.9485 1.7029 2.3078 2.05 1.8562 1.7101 1.6967 2.0693 1.6984 1.9099 1.7728 1.9437 1.9975 1.9185 1.6939 1.7069 0.986 0.9862 1.9444 0.9624 2.0201 1.7059 1.7342 1.9797 1.2392 1.0869 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 A67 A68 6 6 6 10 10 8 8 8 12 12 16 9 9 9 11 11 27 10 10 10 10 15 15 15 22 22 23 11 11 11 11 13 13 13 14 14 28 1 1 1 1 7 7 7 12 12 17 6 1 1 4 3 2 5 1 1 4 14 14 14 22 22 24 4 2 1 1 32 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 10 10 11 12 14 15 15 15 21 21 21 21 21 21 22 27 31 31 31 10 15 31 15 31 12 16 27 16 27 27 11 27 29 27 29 29 15 22 23 26 22 23 26 23 26 26 13 14 28 33 14 28 33 28 33 33 7 12 17 18 12 17 18 17 18 18 30 4 19 19 5 6 21 4 20 20 22 24 25 24 25 25 21 3 32 34 34 87.1935 105.0525 80.8076 68.7598 128.5365 101.8105 105.793 103.2267 112.1063 119.673 112.2132 110.2671 111.6559 106.5329 117.7045 106.9324 102.7828 68.0125 80.8064 156.3826 93.4902 130.8628 91.7842 110.2583 105.7254 108.584 105.371 97.9463 155.8259 88.4842 81.3796 102.0399 111.5282 118.533 96.6162 77.2081 129.7887 76.639 154.9246 91.0531 86.4847 79.492 121.0733 126.078 107.9259 101.6205 109.8869 111.9361 103.2543 105.4548 104.6222 147.701 118.1132 104.4512 105.1408 115.2641 109.1328 154.8011 99.9812 99.1612 97.5471 90.364 113.1308 114.985 130.2232 81.2512 138.8987 128.3083 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A69 A70 15 15 1 1 31 31 6 6 -1 -2 185.8601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.1013 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 10 10 10 10 15 15 15 15 31 31 31 31 6 6 15 15 31 31 6 6 10 10 6 6 10 10 8 16 27 8 12 16 9 27 29 9 11 29 15 15 22 22 23 23 26 26 10 10 22 22 23 23 26 26 10 15 23 26 13 14 28 33 11 13 28 33 1 12 17 18 1 7 17 18 5 5 5 14 24 25 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 21 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 31 31 31 31 12 12 12 27 27 27 11 11 11 27 27 27 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 22 22 22 22 11 11 11 11 14 14 14 14 7 7 7 7 12 12 12 12 21 21 21 22 22 22 7 12 17 18 7 12 17 18 7 12 17 18 4 19 4 19 4 19 4 20 4 20 32 34 32 34 6 6 6 3 3 3 5 5 5 2 2 2 1 19 1 19 1 19 1 19 1 20 1 20 1 20 1 20 21 21 21 21 3 3 3 3 21 21 21 21 30 30 30 30 2 2 2 2 22 24 25 4 4 4 -33.23 -51.4442 88.5201 -161.6192 -100.3511 -118.5652 21.3991 131.2597 96.5476 78.3335 -141.7022 -31.8416 -134.6325 115.8432 -27.2938 -136.818 149.4619 39.9376 112.2245 -127.5665 31.3691 151.5782 108.1441 -32.9022 -172.9431 46.0106 -163.2436 84.1098 -50.4029 -168.7291 79.1908 -55.2776 45.9367 175.5965 -69.4998 38.4418 -90.5687 152.273 30.586 140.7304 -110.6839 -0.5395 -2.3135 107.831 141.0416 -108.814 -27.8361 -152.0208 26.9149 -97.2698 139.5892 15.4045 -113.3024 122.5128 74.4498 24.355 -82.2846 165.0597 73.2968 -72.3196 -175.1755 -44.52 14.4077 -130.7102 115.5573 -13.8116 43.3104 -144.4326 -39.7357 118.7717 13.4135 -4.6033 -124.0569 120.3788 6.8837 140.2957 -104.0841 -96.3361 129.8579 16.46 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|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. -0.01516 0.00142 0.00177 0.00269 0.00412 0.00499 0.00624 0.00697 0.00798 0.00901 0.01017 0.01560 0.01660 0.01738 0.01822 0.02134 0.02333 0.02666 0.02905 0.03062 0.03366 0.03784 0.04357 0.04581 0.05140 0.05208 0.05530 0.05790 0.06126 0.06472 0.06743 0.07191 0.07446 0.07758 0.08180 0.08213 0.08892 0.09188 0.09768 0.09849 0.10234 0.10734 0.11164 0.11697 0.11911 0.12188 0.13159 0.13528 0.13910 0.14217 0.14875 0.14987 0.15601 0.16039 0.16550 0.16632 0.16989 0.17046 0.17250 0.17938 0.18383 0.19123 0.19481 0.20162 0.20807 0.22287 0.22676 0.23810 0.25204 0.27171 0.29738 0.31234 0.33320 0.34590 0.35490 0.37110 0.38362 0.40684 0.40908 0.42079 0.44303 0.44547 0.44823 0.45794 0.49227 0.50658 0.52460 0.52827 0.53019 0.53504 0.54036 0.61641 0.64392 0.73227 0.91608 1.77889 R34 D26 D24 A67 R21 1 0.81872 -0.28887 -0.24254 0.18832 -0.11029 D23 R3 R1 A66 D78 Angle between quadratic step and forces= 80.34 degrees. 1 2 0.00023119 0.00000006 0.00000003 0.00000001 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 5.48848 3.89187 4.27647 3.65763 3.21547 3.62664 3.20560 3.55755 3.21354 3.44405 3.68222 3.21800 4.36114 3.87388 3.50775 3.23162 3.20630 3.91038 3.20949 3.60911 3.35003 3.67310 3.77476 3.62542 3.20101 3.22554 1.86318 1.86364 3.67444 1.81871 3.81746 3.22371 3.27720 3.74112 2.34169 2.05390 1.52181 1.83351 1.41036 1.20008 2.24339 1.77693 1.84644 1.80165 1.95662 2.08869 1.95849 1.92452 1.94876 1.85935 2.05433 1.86632 1.79390 1.18704 1.41034 2.72939 1.63171 2.28399 1.60194 1.92437 1.84526 1.89515 1.83907 1.70949 2.71968 1.54434 1.42034 1.78093 1.94653 2.06879 1.68627 1.34754 2.26524 1.33760 2.70395 1.58918 1.50944 1.38740 2.11313 2.20048 1.88366 1.77361 1.91789 1.95365 1.80213 1.84053 1.82600 2.57787 2.06146 1.82302 1.83505 2.01174 1.90473 2.70179 1.74500 1.73069 1.70252 1.57715 1.97451 2.00687 2.27282 1.41810 2.42424 2.23940 3.24387 2.84665 -0.57997 -0.89787 1.54497 -2.82079 -1.75146 -2.06935 0.37348 2.29091 1.68507 1.36718 -2.47317 -0.55574 -2.34978 2.02185 -0.47637 -2.38793 2.60860 0.69704 1.95869 -2.22646 0.54749 2.64554 1.88747 -0.57425 -3.01843 0.80304 -2.84914 1.46799 -0.87970 -2.94488 1.38214 -0.96478 0.80175 3.06474 -1.21300 0.67094 -1.58072 2.65766 0.53383 2.45621 -1.93180 -0.00942 -0.04038 1.88201 2.46164 -1.89916 -0.48583 -2.65326 0.46975 -1.69768 2.43629 0.26886 -1.97750 2.13825 1.29939 0.42507 -1.43614 2.88083 1.27927 -1.26221 -3.05739 -0.77702 0.25146 -2.28132 2.01686 -0.24106 0.75591 -2.52082 -0.69352 2.07296 0.23411 -0.08034 -2.16520 2.10101 0.12014 2.44862 -1.81661 -1.68138 2.26645 0.28728 -0.00000 -0.00000 0.00000 -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 0.00000 -0.00000 0.00000 -0.00002 -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 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00010 -0.00011 -0.00036 -0.00014 -0.00039 -0.00011 -0.00036 -0.00013 -0.00039 0.00000 0.00005 0.00005 0.00006 0.00004 -0.00002 0.00004 0.00002 0.00006 -0.00000 0.00000 0.00001 0.00027 0.00002 0.00000 0.00017 0.00083 0.00031 0.00042 0.00046 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00002 5.48813 3.89185 4.27641 3.65760 3.21547 3.62664 3.20560 3.55757 3.21354 3.44405 3.68220 3.21799 4.36107 3.87391 3.50772 3.23162 3.20631 3.91036 3.20950 3.60914 3.34996 3.67310 3.77491 3.62541 3.20101 3.22554 1.86315 1.86363 3.67438 1.81870 3.81747 3.22371 3.27721 3.74125 2.34166 2.05390 1.52185 1.83338 1.41041 1.20005 2.24336 1.77689 1.84644 1.80162 1.95661 2.08878 1.95846 1.92454 1.94874 1.85935 2.05437 1.86630 1.79388 1.18700 1.41037 2.72933 1.63175 2.28401 1.60190 1.92438 1.84529 1.89512 1.83906 1.70949 2.71969 1.54434 1.42036 1.78093 1.94654 2.06881 1.68625 1.34753 2.26522 1.33763 2.70384 1.58936 1.50940 1.38734 2.11303 2.20063 1.88367 1.77354 1.91788 1.95358 1.80212 1.84051 1.82603 2.57792 2.06151 1.82304 1.83502 2.01193 1.90481 2.70180 1.74501 1.73070 1.70251 1.57714 1.97451 2.00691 2.27282 1.41815 2.42429 2.23934 3.24379 2.84670 -0.58019 -0.89860 1.54460 -2.82117 -1.75166 -2.07008 0.37313 2.29054 1.68482 1.36641 -2.47357 -0.55616 -2.34975 2.02186 -0.47648 -2.38806 2.60854 0.69697 1.95888 -2.22606 0.54761 2.64585 1.88753 -0.57421 -3.01828 0.80317 -2.84935 1.46781 -0.87992 -2.94513 1.38191 -0.96506 0.80169 3.06471 -1.21304 0.67118 -1.58053 2.65788 0.53395 2.45631 -1.93172 -0.00935 -0.04016 1.88221 2.46176 -1.89906 -0.48594 -2.65363 0.46962 -1.69807 2.43618 0.26849 -1.97763 2.13786 1.29940 0.42513 -1.43609 2.88090 1.27931 -1.26224 -3.05735 -0.77700 0.25152 -2.28132 2.01686 -0.24104 0.75618 -2.52080 -0.69351 2.07313 0.23494 -0.08004 -2.16478 2.10147 0.12017 2.44864 -1.81658 -1.68141 2.26643 0.28726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001408 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.296811e-08 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 4 5 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 28 31 31 6 10 15 31 8 12 16 27 9 11 27 29 10 15 22 23 26 11 13 14 28 33 7 12 17 18 30 19 21 20 22 24 25 31 32 34 2.9044 2.0595 2.263 1.9355 1.7016 1.9191 1.6963 1.8826 1.7005 1.8225 1.9485 1.7029 2.3078 2.05 1.8562 1.7101 1.6967 2.0693 1.6984 1.9099 1.7728 1.9437 1.9975 1.9185 1.6939 1.7069 0.986 0.9862 1.9444 0.9624 2.0201 1.7059 1.7342 1.9797 1.2392 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 6 6 6 10 10 8 8 8 12 12 16 9 9 9 11 11 27 10 10 10 10 15 15 15 22 22 23 11 11 11 11 13 13 13 14 14 28 1 1 1 1 7 7 7 12 12 17 6 1 1 4 3 2 5 1 1 4 14 14 14 22 22 24 4 2 1 1 32 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 10 10 11 12 14 15 15 15 21 21 21 21 21 21 22 27 31 31 31 10 15 31 15 31 12 16 27 16 27 27 11 27 29 27 29 29 15 22 23 26 22 23 26 23 26 26 13 14 28 33 14 28 33 28 33 33 7 12 17 18 12 17 18 17 18 18 30 4 19 19 5 6 21 4 20 20 22 24 25 24 25 25 21 3 32 34 34 87.1935 105.0525 80.8076 68.7598 128.5365 101.8105 105.793 103.2267 112.1063 119.673 112.2132 110.2671 111.6559 106.5329 117.7045 106.9324 102.7828 68.0125 80.8064 156.3826 93.4902 130.8628 91.7842 110.2583 105.7254 108.584 105.371 97.9463 155.8259 88.4842 81.3796 102.0399 111.5282 118.533 96.6162 77.2081 129.7887 76.639 154.9246 91.0531 86.4847 79.492 121.0733 126.078 107.9259 101.6205 109.8869 111.9361 103.2543 105.4548 104.6222 147.701 118.1132 104.4512 105.1408 115.2641 109.1328 154.8011 99.9812 99.1612 97.5471 90.364 113.1308 114.985 130.2232 81.2512 138.8987 128.3083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 15 1 31 6 -1 185.8601 -DE/DX|=|0.0 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 10 10 10 15 15 15 15 31 31 31 31 6 6 15 15 31 31 6 6 10 10 6 6 10 10 8 16 27 8 12 16 9 27 29 9 11 29 15 15 22 22 23 23 26 26 10 10 22 22 23 23 26 26 10 15 23 26 13 14 28 33 11 13 28 33 1 12 17 18 1 7 17 18 5 5 5 14 24 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 31 31 31 31 12 12 12 27 27 27 11 11 11 27 27 27 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 22 22 22 22 11 11 11 11 14 14 14 14 7 7 7 7 12 12 12 12 21 21 21 22 22 7 12 17 18 7 12 17 18 7 12 17 18 4 19 4 19 4 19 4 20 4 20 32 34 32 34 6 6 6 3 3 3 5 5 5 2 2 2 1 19 1 19 1 19 1 19 1 20 1 20 1 20 1 20 21 21 21 21 3 3 3 3 21 21 21 21 30 30 30 30 2 2 2 2 22 24 25 4 4 -33.23 -51.4442 88.5201 -161.6192 -100.3511 -118.5652 21.3991 131.2597 96.5476 78.3335 -141.7022 -31.8416 -134.6325 115.8432 -27.2938 -136.818 149.4619 39.9376 112.2245 -127.5665 31.3691 151.5782 108.1441 -32.9022 -172.9431 46.0106 -163.2436 84.1098 -50.4029 -168.7291 79.1908 -55.2776 45.9367 175.5965 -69.4998 38.4418 -90.5687 152.273 30.586 140.7304 -110.6839 -0.5395 -2.3135 107.831 141.0416 -108.814 -27.8361 -152.0208 26.9149 -97.2698 139.5892 15.4045 -113.3024 122.5128 74.4498 24.355 -82.2846 165.0597 73.2968 -72.3196 -175.1755 -44.52 14.4077 -130.7102 115.5573 -13.8116 43.3104 -144.4326 -39.7357 118.7717 13.4135 -4.6033 -124.0569 120.3788 6.8837 140.2957 -104.0841 -96.3361 129.8579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5137.5241755933 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 5.483352 0.000000 4.719540 3.475434 0.000000 3.427385 7.141708 6.101218 0.000000 3.691214 6.524914 3.738852 5.304334 0.000000 2.904379 3.291436 4.508569 5.348124 5.526615 0.000000 3.121570 2.477776 2.738896 4.829126 4.606462 1.997520 0.000000 7.027101 1.701553 4.717337 8.833971 7.900594 4.592662 4.140651 0.000000 4.829572 3.922132 1.700532 5.186432 4.315698 4.869527 2.884160 5.353041 0.000000 2.059491 5.019257 3.975828 2.307818 3.919725 3.477235 2.608645 6.712970 3.390153 0.000000 3.641851 4.561623 1.822511 5.574266 2.069285 4.306947 3.038908 5.876360 2.891451 3.531980 0.000000 4.712721 1.919136 4.560627 6.837279 6.669387 1.918488 2.504575 2.813379 5.049461 4.840471 4.990833 0.000000 5.364174 7.362265 4.197267 6.814938 1.698391 6.911344 5.826291 8.550333 4.970039 5.454753 2.852750 7.787434 0.000000 4.131119 8.120023 5.453731 4.964828 1.909858 6.641165 5.931877 9.600405 5.635189 4.429355 3.891071 8.074391 2.808078 0.000000 2.263011 6.700520 6.293053 2.049966 5.408181 4.119529 4.388961 8.307509 5.826578 2.446592 5.537867 5.872529 7.090235 5.264509 0.000000 6.016644 1.696331 4.040173 6.834598 7.219281 4.095085 2.994168 2.709974 3.756440 5.017563 5.366250 3.001813 8.112840 8.642149 6.730063 0.000000 3.389036 4.438674 5.927750 5.108522 6.698576 1.693904 3.217481 5.663827 5.923156 3.867181 5.741409 2.924099 8.226744 7.478592 3.628391 4.773055 0.000000 3.277336 4.307020 5.225223 6.397827 5.583292 1.706880 3.304416 5.268112 5.995563 4.590116 4.602855 2.813049 6.870527 6.696148 4.905470 5.494178 2.783843 0.000000 2.509292 5.173943 3.429748 2.729050 3.190815 4.058993 2.842101 6.848411 2.840821 0.986195 2.911421 5.275747 4.620713 3.798310 3.245597 5.226029 4.715538 5.036337 0.000000 2.811857 7.588360 7.135209 2.534148 5.858205 4.832403 5.281259 9.168504 6.721174 3.331205 6.232703 6.648788 7.535640 5.451881 0.962419 7.668412 4.232779 5.397240 4.039555 0.000000 3.794717 7.960207 5.586654 3.270181 3.046616 6.415932 5.601586 9.586947 5.196482 3.432990 4.417701 7.918896 4.235947 1.944431 4.122133 8.122816 6.917066 6.896192 2.909270 4.346783 0.000000 4.017269 7.469180 5.559267 1.856220 4.365209 6.174974 5.180141 9.158118 4.611070 2.720794 4.967673 7.537113 5.611698 3.869111 3.553450 7.223848 6.384215 7.113811 2.424829 3.991962 2.020115 0.000000 4.542977 8.765112 7.753545 1.710101 6.452733 6.674722 6.439136 10.443784 6.866014 3.934787 7.062190 8.286690 7.940989 5.660247 2.710185 8.453601 6.177086 7.555863 4.334142 2.569352 3.914182 2.844408 0.000000 5.469465 9.513848 6.920033 4.302078 4.290079 8.107418 7.211002 11.136653 6.395145 4.981415 5.844280 9.582526 5.022354 2.800143 5.483997 9.561541 8.539096 8.593614 4.429729 5.560167 1.705911 2.810024 4.473301 0.000000 3.106794 8.163993 6.403461 2.857790 3.894535 5.968332 5.693847 9.797396 6.107759 3.413683 5.120211 7.713559 5.357172 2.803941 3.008243 8.397663 6.161038 6.308776 3.364580 2.930346 1.734221 2.670748 3.079396 2.870886 0.000000 4.525474 6.915391 6.363969 1.696703 6.479439 5.634427 4.954275 8.554383 5.139631 2.946452 6.313275 6.785366 7.903287 6.418412 3.080557 6.223332 5.198397 7.000119 3.449212 3.692673 4.711004 2.886483 2.709512 5.608662 4.545632 0.000000 5.380781 1.882577 1.948545 7.167594 5.296286 4.013909 2.650024 2.811626 3.022293 4.913327 3.228064 3.286994 5.817597 7.067486 6.969362 2.972582 5.496844 4.699249 4.711741 7.841212 7.205743 7.038322 8.839622 8.669942 7.719911 7.215238 0.000000 3.267869 6.548718 4.496938 5.859177 1.772762 4.974332 4.696073 7.807693 5.381397 4.378188 2.688967 6.254527 2.870004 2.751441 5.315987 7.535857 6.161813 4.525448 3.992094 5.638444 4.032848 5.406136 6.881317 5.411407 4.161044 7.140861 5.538166 0.000000 6.256099 4.646383 1.702891 7.485881 4.377206 6.138968 4.422485 5.493372 2.727591 5.514828 2.833575 5.987435 4.148778 6.102601 7.867873 5.174348 7.609250 6.686221 4.820416 8.679188 6.489101 6.635019 9.098678 7.571160 7.575380 7.747843 2.857444 5.337282 0.000000 2.816441 3.286021 2.943729 3.914495 4.394183 2.536466 0.985954 4.984081 2.591166 1.738553 3.128766 3.356389 5.715247 5.495504 3.748776 3.386998 3.376244 3.913788 2.030369 4.680562 4.893189 4.262358 5.564930 6.457085 5.026681 4.020033 3.359920 4.720140 4.621166 0.000000 1.935533 5.500949 4.536175 5.253066 3.191060 3.222674 3.581439 6.796024 5.293107 3.599267 3.101966 4.738890 4.605076 4.086588 4.149866 6.510377 4.300661 2.687989 3.665613 4.535382 4.629545 5.437297 6.331670 6.258651 4.205587 6.370971 5.043526 1.979717 5.841534 3.733459 0.000000 2.133591 6.425848 5.739204 5.373153 4.061213 3.681501 4.478613 7.696108 6.367475 4.146459 4.304564 5.378909 5.507046 4.484299 3.943020 7.383989 4.348905 2.928829 4.387276 4.082741 4.942056 5.801428 6.163930 6.498875 4.092560 6.609302 6.180966 2.704146 7.072577 4.551809 1.239172 0.000000 3.461500 6.293069 3.603462 3.784083 1.943719 5.406507 4.154262 7.860712 3.341379 2.705719 2.618062 6.577282 3.133098 2.404527 4.496505 6.529150 6.284633 6.011155 1.787725 5.070522 2.016622 2.600990 5.071824 3.348272 3.232198 4.790127 5.326891 3.366156 4.490389 3.563928 3.973973 4.758615 0.000000 2.845705 5.039123 4.177536 6.117787 3.401957 3.246147 3.530319 6.161546 5.240707 4.220114 2.856436 4.386762 4.533576 4.669818 5.088857 6.262559 4.616463 2.482602 4.195047 5.547794 5.406635 6.201130 7.312748 7.015558 5.197784 7.098650 4.443200 2.155751 5.360565 3.931144 1.086875 2.094426 4.427588 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:31,32;2;3;4;5;21;6;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;33;1/CRV:1.2,2-1;;;;;;;;2*1.1;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1O3OOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3OOH/rB:;;;;s1;s6;s2;s3;s1s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s1s31;s5s21;s31;/rC:.6563,-1.1331,1.1383;-4.3834,-.1119,-.7657;-1.8614,2.2727,-.944;2.4507,-1.9847,-1.6549;1.3432,2.4897,.9698;-2.1744,-1.7726,1.022;-1.9479,-.4154,-.4261;-6.0496,.1415,-.531;-1.2365,1.5916,-2.3714;.5767,-.8676,-.9024;-.6207,2.1941,.3887;-4.0056,-1.4705,.536;1.3245,4.1876,1.0054;3.2134,2.1102,1.0469;1.687,-2.8286,.0501;-4.2231,-.6869,-2.3535;-1.8258,-3.4078,.75;-2.2072,-1.4571,2.6991;.7788,.0861,-1.0515;2.3989,-3.2563,.5366;3.5109,.8411,-.3959;2.9792,-.2423,-2.0159;3.896,-2.8887,-1.5189;5.0048,1.4125,-.989;3.6599,-.6112,.5401;1.6597,-2.6042,-3.0221;-3.652,1.6099,-.555;.9298,1.8013,2.5502;-2.1329,3.9214,-1.2723;-1.1369,-.5805,-.962;.0155,.0454,2.5336;.5924,-.7907,3.2433;1.6721,1.6002,-.7269;-.8686,.6326,2.7677;/R:/0/N:31,2,3,6,5,21,4,8,16,9,29,7,17,18,13,28,24,25,23,26,32,27,12,11,14,33,22,10,15,1/E:(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(25,26)(28,29)/CRV:1.3,8.1,9.1,10.1,11.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1,28.3,29.3,30.5 0.0904073 0.0524171 0.0442592 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= 1138 1138 1138 1138 1138 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2226.18712663007 -2226.18712662968 0.000000000391 -2226.18712662998 -0.000000000303 -2226.18712663 3 1.870949590806e+03 -1.543055788419e+04 6.195896991161e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761150158 LenY= 14759770708 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. 10448 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= 710000000 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 7.81D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.26D-13 1.00D-09 XBig12= 1.16D+03 5.76D+00. 102 vectors produced by pass 2 Test12= 1.26D-13 1.00D-09 XBig12= 2.55D+01 3.45D-01. 102 vectors produced by pass 3 Test12= 1.26D-13 1.00D-09 XBig12= 7.49D-01 4.99D-02. 102 vectors produced by pass 4 Test12= 1.26D-13 1.00D-09 XBig12= 1.11D-02 6.62D-03. 102 vectors produced by pass 5 Test12= 1.26D-13 1.00D-09 XBig12= 8.23D-05 4.49D-04. 102 vectors produced by pass 6 Test12= 1.26D-13 1.00D-09 XBig12= 3.47D-07 2.43D-05. 49 vectors produced by pass 7 Test12= 1.26D-13 1.00D-09 XBig12= 1.29D-09 1.57D-06. 14 vectors produced by pass 8 Test12= 1.26D-13 1.00D-09 XBig12= 4.25D-12 9.00D-08. 3 vectors produced by pass 9 Test12= 1.26D-13 1.00D-09 XBig12= 1.55D-14 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 780 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.659 2.016 365.779 -1.457 13.511 304.452 925.466 -23.547 911.632 -13.002 52.713 881.451 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT92790.600S 2025-09-19T00:06:50.000 -18.85103 -18.81544 -18.81270 -18.80966 -18.80677 -18.80317 -18.80198 -18.79849 -18.79722 -18.79485 -18.79216 -18.78983 -18.78782 -18.78695 -18.78560 -18.78541 -18.78245 -18.78143 -18.78115 -18.77525 -18.77382 -18.76820 -10.00193 -3.69967 -2.42743 -2.42347 -2.41347 -2.40766 -2.40628 -2.39936 -1.98515 -1.96376 -1.95451 -1.46260 -1.45552 -1.45462 -1.45056 -1.44626 -1.44557 -1.44355 -1.44061 -1.43876 -1.43863 -1.43475 -1.43300 -1.43187 -1.42951 -1.42760 -1.42711 -1.42452 -1.41871 -0.89449 -0.79734 -0.78657 -0.77278 -0.75627 -0.74826 -0.73822 -0.72898 -0.72355 -0.72300 -0.72054 -0.71810 -0.71361 -0.71264 -0.71184 -0.70464 -0.70244 -0.70146 -0.69752 -0.69455 -0.69217 -0.68880 -0.42613 -0.32517 -0.30800 -0.29443 -0.26557 -0.25572 -0.25352 -0.25103 -0.24385 -0.24152 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0.92586 0.93086 0.93685 0.94308 0.95386 0.96114 0.97084 0.97597 0.98016 0.99761 1.00740 1.01335 1.01580 1.01736 1.02896 1.03238 1.03437 1.04485 1.05577 1.05834 1.06454 1.07262 1.07958 1.09456 1.10091 1.10484 1.11638 1.12204 1.12614 1.12907 1.13554 1.13783 1.14658 1.16110 1.16622 1.17282 1.17767 1.18305 1.19372 1.20046 1.20687 1.21505 1.22151 1.22768 1.23969 1.24192 1.25413 1.26074 1.26491 1.27322 1.27894 1.28125 1.28859 1.29813 1.30620 1.30972 1.31379 1.31907 1.32191 1.32623 1.33155 1.33376 1.34397 1.34691 1.35118 1.35811 1.36087 1.36909 1.37261 1.37757 1.38962 1.39474 1.39814 1.40099 1.41296 1.42158 1.43300 1.43869 1.44352 1.45005 1.45579 1.46206 1.46568 1.47016 1.47341 1.48268 1.48992 1.49364 1.50189 1.50487 1.50649 1.51522 1.51628 1.52182 1.52435 1.52518 1.53830 1.53960 1.54230 1.55185 1.55343 1.56231 1.56354 1.56686 1.57584 1.58096 1.58885 1.59495 1.59896 1.60130 1.61610 1.61800 1.62355 1.62453 1.62970 1.63714 1.64063 1.64653 1.65096 1.65931 1.66427 1.66520 1.67312 1.67859 1.68262 1.68627 1.69242 1.69938 1.70085 1.70707 1.70759 1.71377 1.72491 1.73805 1.73832 1.74092 1.74255 1.74991 1.75938 1.76451 1.76727 1.76971 1.77529 1.77924 1.78531 1.79321 1.80117 1.80441 1.80583 1.80995 1.81409 1.81895 1.82030 1.82419 1.82705 1.83203 1.84234 1.84545 1.84675 1.85037 1.86085 1.86494 1.87105 1.87431 1.87806 1.87967 1.89296 1.89411 1.89529 1.90330 1.90615 1.91362 1.91571 1.92278 1.92503 1.93049 1.93955 1.94193 1.95526 1.96302 1.96400 1.96782 1.97867 1.98282 1.99623 2.00097 2.00691 2.01264 2.02131 2.02872 2.04551 2.05328 2.06219 2.06966 2.07529 2.07936 2.09475 2.10307 2.11879 2.12471 2.12841 2.14126 2.15133 2.15921 2.16858 2.17279 2.18367 2.19516 2.20033 2.21116 2.21476 2.21699 2.22898 2.23618 2.24722 2.24801 2.25543 2.25614 2.26064 2.26479 2.26671 2.27084 2.28064 2.28575 2.29666 2.30858 2.30918 2.31545 2.32096 2.32903 2.33313 2.34069 2.34265 2.34916 2.35704 2.36594 2.37269 2.37417 2.37931 2.38989 2.39481 2.41267 2.42258 2.42486 2.44022 2.44983 2.46123 2.47617 2.48045 2.49941 2.50179 2.51460 2.52111 2.52275 2.53323 2.53657 2.54904 2.55211 2.56517 2.56779 2.57194 2.58085 2.58791 2.60337 2.60874 2.61194 2.61616 2.62526 2.63487 2.63829 2.64482 2.66527 2.67795 2.68207 2.68828 2.71042 2.71330 2.74980 2.75503 2.80174 2.84307 2.86340 2.88550 2.90858 2.93498 2.95324 2.95878 2.96254 2.96611 2.97365 2.98071 2.99163 2.99212 2.99590 3.00089 3.00580 3.00776 3.01118 3.01854 3.02017 3.02455 3.02676 3.04166 3.04854 3.05247 3.05597 3.06553 3.06797 3.07861 3.08713 3.09193 3.09824 3.10934 3.11916 3.12680 3.12990 3.13158 3.14632 3.16158 3.16501 3.18700 3.21965 3.23733 3.24033 3.27910 3.28368 3.30833 3.31369 3.31824 3.33816 3.35838 3.36903 3.38409 3.39019 3.40302 3.43069 3.43886 3.45008 3.45820 3.46969 3.48435 3.48985 3.49773 3.50510 3.51750 3.53400 3.54496 3.54940 3.55167 3.57282 3.58927 3.60951 3.62516 3.64373 3.66342 3.67187 3.69628 3.71609 3.73056 3.74891 3.76419 3.79428 3.81303 3.82412 3.85404 3.89784 3.91441 3.93122 3.94422 4.00823 4.07222 4.09796 4.12072 4.12743 4.16478 4.18923 4.19927 4.22113 4.23223 4.24513 4.28855 4.29126 4.30219 4.30509 4.30981 4.31447 4.33818 4.62953 5.38123 5.39074 5.39310 5.39674 5.40464 5.40663 5.40853 5.40914 5.41064 5.41225 5.41335 5.41461 5.41598 5.41861 5.42025 5.42081 5.42206 5.42338 5.42503 5.42610 5.42630 5.42755 5.42843 5.42907 5.43082 5.43267 5.43325 5.43417 5.43496 5.43549 5.43647 5.43684 5.43802 5.44079 5.44302 5.44486 5.44591 5.44652 5.44718 5.44736 5.44782 5.44894 5.44979 5.45010 5.45173 5.45236 5.45422 5.45490 5.45573 5.45618 5.45665 5.45750 5.45803 5.45893 5.45971 5.45975 5.46137 5.46228 5.46379 5.46511 5.46605 5.46814 5.46950 5.47109 5.47240 5.47500 5.47617 5.47689 5.47832 5.48061 5.48152 5.48455 5.48784 5.49058 5.49290 5.49845 5.50089 5.50264 5.50490 5.50963 5.51017 5.51239 5.51928 5.52364 5.52423 5.52503 5.52812 5.52884 5.53471 5.53728 5.53840 5.54569 5.54721 5.55363 5.55540 5.55732 5.56078 5.56244 5.56636 5.56853 5.57360 5.57509 5.58248 5.58530 5.58634 5.58980 5.59090 5.59787 5.59855 5.60490 5.60830 5.61099 5.61403 5.62063 5.62533 5.63040 5.63504 5.63923 5.64314 5.65370 5.66120 5.66346 5.67309 5.67538 5.68137 5.69032 5.69337 5.69910 5.70538 5.70808 5.71256 5.72299 5.73019 5.73572 5.73899 5.75038 5.75222 5.75560 5.76331 5.76751 5.79152 5.80232 5.81312 5.83083 5.83571 5.84725 5.86438 5.89038 6.26884 6.37790 6.39199 6.46357 6.47592 6.49625 6.50868 6.52128 6.53885 6.54208 6.54529 6.55116 6.55175 6.55866 6.56230 6.57775 6.58003 6.58281 6.58522 6.59481 6.59967 6.60206 6.60806 6.61069 6.61482 6.62292 6.62616 6.63734 6.63909 6.64195 6.64554 6.65401 6.66260 6.66901 6.66982 6.67791 6.68634 6.68981 6.69544 6.69667 6.70232 6.70548 6.71032 6.71801 6.72696 6.73266 6.73589 6.73897 6.74496 6.75041 6.75200 6.75725 6.77045 6.77671 6.78728 6.79067 6.80279 6.80487 6.80779 6.81404 6.82416 6.82677 6.83883 6.84422 6.84786 6.85434 6.85930 6.86230 6.86729 6.89382 6.90267 6.91125 6.92756 6.93620 6.94760 6.94865 6.95808 6.97014 6.97450 6.98011 6.98775 7.00913 7.03268 7.03931 7.06871 7.07736 7.10610 7.11438 7.12808 7.13891 7.14758 7.15048 7.18424 7.20250 7.23737 7.24237 7.25318 7.26456 7.26957 7.27466 7.28250 7.28659 7.28899 7.29185 7.30362 7.30640 7.31238 7.31852 7.31926 7.32472 7.35436 7.36462 7.37411 7.42270 7.44480 7.46792 22.98111 25.20931 25.26638 25.31857 25.35876 25.39366 25.43466 30.06550 30.35465 34.56618 43.94316 43.95993 43.99245 44.00465 44.02849 44.04403 44.05918 44.10353 44.11380 44.12968 44.14154 44.15052 44.15844 44.18676 44.19379 44.20805 44.22866 44.23816 44.26445 44.30065 44.30474 44.32727 52.64519 85.16125 85.19019 85.20657 85.21464 85.23748 85.24727 284.87289 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 C O O H 0.724200 1.900755 1.842554 1.746664 1.786759 1.575465 -0.827988 -0.643972 -0.576967 -0.815584 -0.797256 -0.825911 -0.636361 -0.753097 -0.761163 -0.593023 -0.592510 -0.612382 0.440251 0.352592 1.784748 -0.753533 -0.626742 -0.657846 -0.610072 -0.633815 -0.844043 -0.636475 -0.644909 0.451435 0.302082 -0.419992 -0.786486 0.142622 -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 C O O 0.724200 1.900755 1.842554 1.746664 1.786759 1.575465 -0.376553 -0.643972 -0.576967 -0.375333 -0.797256 -0.825911 -0.636361 -0.753097 -0.408571 -0.593023 -0.592510 -0.612382 1.784748 -0.753533 -0.626742 -0.657846 -0.610072 -0.633815 -0.844043 -0.636475 -0.644909 0.444704 -0.419992 -0.786486 -2.00000 -5.67078808e-01 -9.72892518e-01 2.16677582e+00 4.36658942e+02 2.01606427e+00 3.65779029e+02 -1.45657580e+00 1.35110140e+01 3.04451542e+02 -217.3157 -5.3750 -0.0004 -0.0004 -0.0002 2.7985 4.7187 27.6081 28.4999 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 -217.3155 27.6078 28.4388 39.6280 41.0010 49.0581 56.7007 66.6043 67.2470 74.3228 81.4341 83.2817 95.1366 97.8212 108.6997 120.4118 126.8824 140.0075 142.1698 147.3478 152.0767 167.2721 170.2223 182.6559 185.4944 185.7735 192.7634 201.6247 206.1132 211.6418 217.8034 226.0532 228.8995 242.4302 253.2909 256.0673 270.7769 274.5475 283.4354 310.9384 313.5617 315.2400 321.6057 327.3067 330.1985 343.8803 347.8287 354.9985 356.4177 363.9391 367.5791 372.4262 375.6598 392.1363 422.5747 450.1368 466.9864 482.7126 502.4426 511.6711 521.3305 545.1559 564.7563 583.1361 597.4258 623.3484 641.4944 672.2095 689.9182 715.4597 749.0394 778.2879 794.8306 844.3829 875.3363 901.7957 942.7805 949.4251 950.5068 957.3106 962.3274 966.1647 977.7595 983.5764 985.5117 989.2517 997.6647 1009.7506 1082.5016 1102.4755 1110.9941 1534.9658 3140.6045 3339.7073 3388.4039 3834.3810 13.1986 25.2197 24.4895 25.0836 25.3461 26.5342 21.9423 29.0538 19.0273 19.3824 22.5106 18.6612 21.5373 27.8277 13.9065 17.1380 11.2428 16.3612 20.4682 19.6016 12.9344 20.1641 16.8107 16.7220 19.4255 12.5320 18.0350 13.7939 14.5387 23.3679 18.9811 16.7889 14.3751 15.6730 15.3257 13.7087 11.9888 16.1208 16.9147 13.6823 14.8287 13.4076 16.7078 10.4977 14.1566 13.7071 14.7368 10.5294 15.9667 16.3072 15.2836 13.5702 15.0529 9.0272 10.7998 12.5877 7.0134 4.6732 8.4604 11.0697 6.4115 11.4253 3.0225 6.8122 9.7875 14.1178 4.1246 10.0932 6.7692 2.7555 2.5449 5.4857 7.6165 11.0133 1.2967 13.0870 3.8568 7.8949 6.6043 3.4686 15.5120 3.0342 13.6347 13.9012 13.9203 7.0681 17.0355 1.2677 1.1129 1.0790 1.3422 9.7495 1.0980 1.0693 1.0664 1.0658 0.3672 0.0113 0.0117 0.0232 0.0251 0.0376 0.0416 0.0759 0.0507 0.0631 0.0880 0.0763 0.1149 0.1569 0.0968 0.1464 0.1066 0.1890 0.2437 0.2507 0.1762 0.3324 0.2870 0.3287 0.3938 0.2548 0.3948 0.3304 0.3639 0.6167 0.5305 0.5055 0.4438 0.5427 0.5793 0.5296 0.5179 0.7159 0.8006 0.7794 0.8590 0.7850 1.0182 0.6626 0.9094 0.9550 1.0505 0.7818 1.1950 1.2726 1.2167 1.1090 1.2516 0.8179 1.1362 1.5027 0.9011 0.6416 1.2584 1.7075 1.0267 2.0006 0.5680 1.3648 2.0582 3.2321 1.0000 2.6871 1.8984 0.8310 0.8413 1.9578 2.8350 4.6264 0.5854 6.2706 2.0198 4.1929 3.5155 1.8729 8.4638 1.6688 7.6800 7.9235 7.9657 4.0754 9.9902 0.7615 0.7684 0.7727 0.9761 13.5342 6.3807 7.0266 7.2138 9.2322 110.6454 0.1918 0.0211 0.1930 0.3308 0.0986 1.5229 0.2737 0.2174 0.9708 1.4642 0.5188 0.9980 2.3326 2.5377 2.7159 2.1385 1.8731 2.2706 2.5952 0.7139 5.2764 0.2118 5.2662 16.0546 1.4037 3.7413 5.6918 8.1404 3.1128 38.5634 6.6432 37.6385 26.0324 28.9322 14.4816 9.9026 18.8125 21.0121 73.3207 13.9571 2.6884 5.7122 18.0276 24.1266 23.8543 27.8176 22.1219 16.9458 2.3464 19.2147 1.2830 4.2646 14.2555 110.2780 14.1276 84.5642 41.8770 6.3321 13.6122 127.3477 50.6308 77.2590 188.2510 15.7463 370.2431 28.0148 402.8540 257.9946 117.8647 147.5901 1184.0868 439.7107 226.0703 62.1803 262.6292 158.1447 64.6106 76.8318 542.1564 22.4267 250.2692 416.2784 157.8252 73.7853 109.0411 106.9303 21.0824 112.6749 43.2208 55.2363 172.9354 5.8415 534.2543 195.8543 55.2959 0.02 -0.04 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.00 0.02 0.01 -0.01 0.01 0.08 0.02 -0.04 -0.01 -0.01 0.00 -0.04 0.02 -0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 0.07 0.07 -0.03 -0.03 0.01 -0.01 -0.03 0.01 0.01 0.10 -0.15 0.07 0.01 -0.06 0.00 0.05 0.05 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