Gaussian 16 GINC-O0035 RABBANI15 Checking optimization ES64L-G16RevA.03 30-Aug-2024 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 FOpt #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1134.7155000000002 -2 1 AuxInfo=1/1/N:31,32,33;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;1;34/E:(2,3);;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.2,2.1,3.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1OOOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3O1O1H/rB:;;;;s1;s6;s2;s3;s1;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;s31;s1;/rC:.18,-1.2652,.2465;-4.4652,.2987,-.2218;-1.7402,2.3883,-.8609;2.4246,-1.4811,-1.7027;1.5323,2.2348,.8168;-2.4049,-2.0932,.8277;-1.9973,-.3029,-.4972;-6.0176,.7779,.2851;-1.2477,1.6657,-2.3296;1.2525,.377,-.69;-.4272,2.2261,.4027;-4.04,-1.0859,.9924;2.0761,3.182,-.4748;3.0625,1.1743,1.2471;2.4001,-1.5054,.519;-4.6392,-.3212,-1.7953;-2.6712,-3.1401,-.4778;-2.3561,-3.0765,2.2161;.7335,.7004,-1.4448;2.6602,-2.3645,.8691;4.4163,.1554,.4274;4.0501,-.4615,-1.3022;2.8069,-3.1392,-1.8646;5.702,1.247,.1933;5.031,-1.0657,1.454;1.6653,-.9178,-3.1293;-3.5033,1.9287,-.2588;1.4975,3.2854,2.1458;-1.8909,4.0489,-1.1874;-1.9311,-.5594,-1.4288;-.4113,-.1226,1.9432;.4881,.5856,2.3503;-1.5885,-.336,2.2238;-.2967,-2.6444,.9126;/R:/0/N:31,5,3,21,2,4,6,32,33,13,28,9,29,24,25,8,16,23,26,7,17,18,10,11,14,27,22,12,15,1/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,21.1,22.1,29.3,30.5 g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.33132881/Gau-3198.inp" -scrdir="/tmp/slurmtmp.33132881/" nprocshared=28 mem=110gb chk=01.chk #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-53/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=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 1/18=20,19=15,26=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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) 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 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 31 31 4 6 10 15 31 34 8 12 16 27 9 11 27 29 15 22 23 26 11 13 14 28 7 12 17 18 30 19 21 20 22 24 25 32 33 2.9807 2.7758 2.1736 2.2496 2.1293 1.6041 1.7019 1.89 1.7001 1.8931 1.7093 1.8296 1.9189 1.6991 2.222 1.9602 1.7092 1.7115 2.0028 1.6915 1.9108 1.6945 2.2643 1.9275 1.6945 1.702 0.9685 0.9714 1.8823 0.9634 1.8724 1.7027 1.7097 1.215 1.2289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 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 4 4 4 4 6 6 6 6 10 10 15 15 31 8 8 8 12 12 16 9 9 9 11 11 27 1 1 1 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 1 7 7 7 12 12 17 6 1 3 2 5 1 4 14 14 14 22 22 24 4 2 1 1 32 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 11 12 14 15 15 21 21 21 21 21 21 22 27 31 31 31 6 10 31 34 10 15 31 34 15 31 31 34 34 12 16 27 16 27 27 11 27 29 27 29 29 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 7 12 17 18 12 17 18 17 18 18 30 19 5 6 21 20 20 22 24 25 24 25 25 21 3 32 33 33 144.7466 53.228 140.2683 115.6627 140.8156 149.5168 74.6124 51.6719 69.2613 94.2953 103.5772 98.6942 92.7486 102.7151 106.557 103.1146 110.5189 121.9402 110.3555 110.437 115.6641 105.881 114.9249 106.4393 102.2941 116.9504 107.4944 100.7846 79.0808 94.9667 146.319 109.7861 111.5307 109.851 99.1546 145.8558 98.3221 103.0233 104.9656 100.5987 58.2611 130.6877 99.7472 108.4448 77.8485 93.7819 158.2707 104.797 104.8681 106.0266 111.4539 108.8191 147.6283 121.2519 141.1048 113.933 111.7174 116.1025 104.8308 112.5641 103.408 112.932 105.6004 121.4839 132.7848 111.9807 110.778 137.2075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 10 10 1 1 34 34 4 4 -1 -2 168.8908 estimate D2E/DX2|estimate D2E/DX2 172.5598 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 6 10 10 10 31 31 31 34 34 34 4 4 4 4 10 10 10 10 15 15 15 15 31 31 31 31 34 34 34 34 4 6 15 31 6 10 31 34 4 4 6 6 10 10 15 15 34 34 8 16 27 8 12 16 9 27 29 9 11 29 22 23 26 1 15 23 26 13 14 28 11 13 28 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 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 21 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 15 15 15 15 31 31 31 31 31 31 31 31 31 31 12 12 12 27 27 27 11 11 11 27 27 27 15 15 15 22 22 22 22 11 11 11 14 14 14 7 7 7 7 12 12 12 12 21 21 21 22 22 22 22 23 26 22 23 26 22 23 26 22 23 26 7 12 17 18 7 12 17 18 7 12 17 18 7 12 17 18 7 12 17 18 19 19 19 19 20 20 20 20 32 33 32 33 32 33 32 33 32 33 6 6 6 3 3 3 5 5 5 2 2 2 20 20 20 21 21 21 21 3 3 3 21 21 21 30 30 30 30 2 2 2 2 22 24 25 4 4 4 179.9197 -56.1335 58.858 51.6644 175.6112 -69.3974 10.5043 134.4511 -110.5575 -120.8954 3.0514 118.0428 -86.334 -117.2167 2.0867 112.7325 9.0683 -21.8144 97.489 -151.8652 177.3841 146.5014 -94.1953 16.4506 86.6714 55.7887 175.0921 -74.2621 -167.0104 162.1069 -78.5897 32.0561 98.4624 -35.7 150.6068 -106.491 18.2914 -169.5724 100.9464 5.9647 -9.8864 168.369 176.4269 -5.3177 -41.8035 136.4519 27.8819 -153.8627 127.5117 -54.233 176.2593 62.9078 -69.2359 -173.3609 72.3362 -59.8748 37.6301 170.6946 -76.8525 41.5603 -89.017 156.1066 -104.9815 4.244 142.4057 19.3277 -12.0522 -103.4448 134.5576 24.5782 -105.5347 131.3121 84.6562 -44.5416 -152.7779 90.4607 -113.0005 -8.6659 147.2876 41.9943 15.4732 -75.2664 173.2907 -21.6166 91.7648 -153.9499 -53.4846 -167.678 78.6789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 1174 A 1017 A 1688 1174 5110.1278978611 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. local minimum Step number 123 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00264 0.00360 0.00495 0.00578 0.00773 0.00794 0.00865 0.00999 0.01233 0.01498 0.01634 0.01991 0.02418 0.02476 0.02678 0.02704 0.03284 0.03458 0.03716 0.03734 0.04597 0.04805 0.05686 0.05765 0.06375 0.06844 0.07220 0.07447 0.07791 0.08238 0.08805 0.08994 0.09369 0.09851 0.11254 0.11828 0.12454 0.13220 0.13716 0.13882 0.14160 0.14437 0.14879 0.15650 0.15912 0.16935 0.17202 0.18131 0.18659 0.19140 0.19523 0.20148 0.20406 0.21381 0.21861 0.22048 0.22108 0.22862 0.23052 0.23604 0.24050 0.24198 0.24770 0.25280 0.25661 0.26823 0.28424 0.29704 0.31331 0.33970 0.40908 0.43170 0.44110 0.44565 0.44765 0.45475 0.45750 0.45832 0.46026 0.46141 0.47557 0.48266 0.49522 0.51720 0.52952 0.54595 0.56205 0.59276 0.64104 0.85709 0.88912 0.95722 1.21023 1.48039 3.77804 -3.01383221e-07 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 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 6.85588 5.11491 4.36988 4.14680 3.79452 2.92613 3.22213 3.61305 3.21119 3.68201 3.24179 3.52583 3.57134 3.21119 4.31123 3.62087 3.20609 3.20876 3.67163 3.31963 3.64122 3.18904 4.37183 3.63011 3.21980 3.21809 1.82659 1.83719 3.67341 1.81724 3.65409 3.21125 3.21933 2.41291 2.33666 2.26091 0.53175 2.28058 2.41426 1.77704 2.58469 1.21719 1.47586 1.16135 2.00387 2.47991 1.77444 1.37432 1.73123 1.86692 1.69680 1.87121 2.36407 1.86759 1.91204 2.02545 1.84351 2.06976 1.81900 1.75879 1.78408 1.88334 2.25281 1.30361 1.64827 2.78372 1.83003 1.84056 1.83449 1.65700 2.59744 1.81916 1.52646 1.89203 1.82270 1.30815 2.47156 1.66404 1.72833 1.28770 1.55486 2.86002 1.84697 1.83094 1.85919 1.80461 2.14039 2.95987 2.08881 1.91436 2.15257 2.07153 2.33732 1.78341 1.84360 1.78060 1.83272 1.83532 1.99766 2.20533 1.94844 2.15746 2.17728 2.94601 3.37975 -3.07332 -1.14963 1.08386 2.71409 -1.64540 0.58809 1.52155 -2.83794 -0.60445 -0.66566 1.25804 -2.79166 -0.88665 -1.52160 0.64243 2.52221 -0.63766 -1.27261 0.89142 2.77120 -1.76010 -2.39505 -0.23103 1.64876 1.32272 0.68776 2.85179 -1.55161 2.71874 2.08379 -2.03537 -0.15559 -2.58116 0.94461 -2.74294 -0.32878 -1.10686 -2.39943 2.12454 0.61303 -0.92118 2.21863 -3.10768 0.03213 -1.46700 1.67281 -0.01664 3.12317 1.63426 -1.50911 -2.63127 1.71327 -0.70732 2.91508 0.97792 -1.44365 0.46318 2.84394 -1.50268 0.92124 -1.41188 2.90155 -1.26072 0.55793 -2.88841 -0.24901 -0.63155 -2.21277 2.13873 -0.07645 -1.70416 1.85071 1.77409 0.11000 -1.78118 1.66117 -1.87413 -0.01052 2.87992 0.57153 -0.06765 -1.53859 2.78255 -0.62436 1.47428 -2.89317 -0.31177 -2.41144 1.96058 -0.00001 0.00002 -0.00002 -0.00002 -0.00005 -0.00000 -0.00000 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 0.00005 -0.00000 0.00006 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00003 -0.00008 0.00003 -0.00004 0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00008 0.00004 0.00001 -0.00004 -0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00005 0.00008 -0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00007 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00001 0.00007 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00003 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00003 -0.00004 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00000 -0.00003 0.00004 -0.00002 0.00005 0.00002 0.00001 -0.00002 0.00005 0.00002 -0.00002 -0.00004 0.00004 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00004 0.00002 -0.00002 -0.00000 -0.00001 0.00005 0.00001 0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00014 0.00005 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0.00009 -0.00005 0.00062 -0.00003 -0.00010 0.00011 0.00003 -0.00001 -0.00007 -0.00001 -0.00004 0.00012 -0.00000 -0.00002 0.00008 0.00003 -0.00009 0.00006 0.00006 -0.00011 -0.00006 -0.00017 -0.00008 -0.00001 -0.00012 -0.00004 0.00015 0.00004 0.00013 0.00010 -0.00001 0.00007 0.00014 0.00008 0.00021 0.00011 0.00011 0.00004 0.00018 0.00008 0.00020 0.00014 0.00027 0.00017 -0.00016 -0.00023 -0.00009 -0.00019 0.00001 -0.00006 0.00007 -0.00002 -0.00024 -0.00028 -0.00038 -0.00027 -0.00030 -0.00028 0.00027 -0.00017 0.00033 0.00020 0.00035 0.00022 0.00046 0.00033 0.00002 -0.00011 0.00044 0.00031 0.00002 0.00004 0.00007 -0.00027 -0.00030 -0.00027 -0.00023 -0.00039 -0.00019 0.00031 0.00040 0.00026 0.00016 0.00014 0.00012 -0.00009 -0.00018 -0.00001 0.00008 0.00010 0.00014 0.00001 -0.00006 0.00004 0.00007 -0.00035 -0.00030 -0.00007 -0.00035 0.00018 0.00010 0.00018 0.00012 0.00028 0.00013 0.00010 -0.00013 0.00004 0.00002 6.85629 5.11493 4.37002 4.14690 3.79431 2.92614 3.22213 3.61317 3.21120 3.68192 3.24176 3.52579 3.57137 3.21120 4.31132 3.62090 3.20608 3.20877 3.67169 3.31961 3.64117 3.18904 4.37157 3.63008 3.21982 3.21811 1.82660 1.83716 3.67356 1.81723 3.65408 3.21125 3.21930 2.41285 2.33670 2.26092 0.53172 2.28035 2.41435 1.77706 2.58459 1.21719 1.47583 1.16125 2.00362 2.48000 1.77459 1.37447 1.73123 1.86691 1.69683 1.87120 2.36407 1.86759 1.91186 2.02515 1.84357 2.07025 1.81893 1.75879 1.78399 1.88332 2.25301 1.30366 1.64809 2.78396 1.82997 1.84054 1.83444 1.65689 2.59748 1.81916 1.52654 1.89198 1.82269 1.30828 2.47172 1.66378 1.72821 1.28773 1.55485 2.86005 1.84719 1.83092 1.85917 1.80470 2.14035 2.96049 2.08878 1.91426 2.15268 2.07156 2.33730 1.78335 1.84359 1.78056 1.83284 1.83532 1.99764 2.20541 1.94847 2.15737 2.17734 2.94607 3.37964 -3.07338 -1.14980 1.08378 2.71408 -1.64552 0.58805 1.52170 -2.83790 -0.60432 -0.66556 1.25802 -2.79158 -0.88650 -1.52152 0.64263 2.52232 -0.63755 -1.27256 0.89159 2.77128 -1.75990 -2.39491 -0.23076 1.64893 1.32255 0.68754 2.85169 -1.55180 2.71875 2.08373 -2.03530 -0.15561 -2.58141 0.94433 -2.74332 -0.32905 -1.10716 -2.39971 2.12481 0.61286 -0.92086 2.21883 -3.10733 0.03235 -1.46654 1.67314 -0.01662 3.12306 1.63470 -1.50881 -2.63125 1.71331 -0.70725 2.91481 0.97762 -1.44392 0.46295 2.84356 -1.50286 0.92155 -1.41148 2.90181 -1.26056 0.55807 -2.88829 -0.24910 -0.63172 -2.21278 2.13881 -0.07635 -1.70403 1.85072 1.77403 0.11004 -1.78111 1.66081 -1.87443 -0.01059 2.87957 0.57172 -0.06756 -1.53841 2.78267 -0.62407 1.47441 -2.89307 -0.31189 -2.41140 1.96060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000025 0.001135 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.481534e-07 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 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 31 31 4 6 10 15 31 34 8 12 16 27 9 11 27 29 15 22 23 26 11 13 14 28 7 12 17 18 30 19 21 20 22 24 25 32 33 3.628 2.7067 2.3124 2.1944 2.008 1.5484 1.7051 1.9119 1.6993 1.9484 1.7155 1.8658 1.8899 1.6993 2.2814 1.9161 1.6966 1.698 1.9429 1.7567 1.9269 1.6876 2.3135 1.921 1.7038 1.7029 0.9666 0.9722 1.9439 0.9616 1.9337 1.6993 1.7036 1.2769 1.2365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 4 4 4 6 6 6 6 10 10 15 15 31 8 8 8 12 12 16 9 9 9 11 11 27 1 1 1 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 1 7 7 7 12 12 17 6 1 3 2 5 1 4 14 14 14 22 22 24 4 2 1 1 32 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 11 12 14 15 15 21 21 21 21 21 21 22 27 31 31 31 6 10 31 34 10 15 31 34 15 31 31 34 34 12 16 27 16 27 27 11 27 29 27 29 29 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 7 12 17 18 12 17 18 17 18 18 30 19 5 6 21 20 20 22 24 25 24 25 25 21 3 32 33 33 129.5404 30.4668 130.6676 138.327 101.8167 148.0921 69.7397 84.5606 66.5404 114.8131 142.0883 101.6682 78.7426 99.1922 106.9667 97.2193 107.2126 135.4511 107.005 109.5518 116.0498 105.6252 118.5884 104.2208 100.7712 102.2201 107.9075 129.0768 74.6914 94.4389 159.4952 104.853 105.4562 105.1088 94.9393 148.8226 104.2301 87.4597 108.4055 104.4328 74.9514 141.6099 95.3427 99.0262 73.78 89.0872 163.8673 105.8238 104.9049 106.5239 103.3964 122.6355 169.5879 119.6799 109.6848 123.3329 118.6897 133.9183 102.182 105.6307 102.0208 105.0073 105.1562 114.4577 126.3561 111.6376 123.6135 124.7489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A69 10 1 34 4 -1 168.7938 -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 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 6 10 10 10 31 31 31 34 34 34 4 4 4 4 10 10 10 10 15 15 15 15 31 31 31 31 34 34 34 34 4 6 15 31 6 10 31 34 4 4 6 6 10 10 15 15 34 34 8 16 27 8 12 16 9 27 29 9 11 29 22 23 26 1 15 23 26 13 14 28 11 13 28 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 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 15 15 15 15 31 31 31 31 31 31 31 31 31 31 12 12 12 27 27 27 11 11 11 27 27 27 15 15 15 22 22 22 22 11 11 11 14 14 14 7 7 7 7 12 12 12 12 21 21 21 22 22 22 23 26 22 23 26 22 23 26 22 23 26 7 12 17 18 7 12 17 18 7 12 17 18 7 12 17 18 7 12 17 18 19 19 19 19 20 20 20 20 32 33 32 33 32 33 32 33 32 33 6 6 6 3 3 3 5 5 5 2 2 2 20 20 20 21 21 21 21 3 3 3 21 21 21 30 30 30 30 2 2 2 2 22 24 25 4 4 -176.0885 -65.8688 62.1009 155.5058 -94.2746 33.6951 87.1783 -162.602 -34.6323 -38.1396 72.0801 -159.9502 -50.8011 -87.1812 36.8082 144.5119 -36.535 -72.915 51.0744 158.7781 -100.8463 -137.2263 -13.2369 94.4668 75.7861 39.406 163.3955 -88.9009 155.7724 119.3923 -116.6183 -8.9146 -147.8898 54.1222 -157.1587 -18.838 -63.4185 -137.4775 121.7272 35.1241 -52.7799 127.118 -178.0572 1.8407 -84.0532 95.8447 -0.9537 178.9442 93.6364 -86.4657 -150.7608 98.1632 -40.5265 167.0216 56.0308 -82.715 26.5382 162.9458 -86.0969 52.7829 -80.8948 166.2466 -72.2339 31.9669 -165.4934 -14.2674 -36.185 -126.7822 122.5401 -4.3801 -97.6413 106.0379 101.6478 6.3027 -102.0541 95.1778 -107.38 -0.6026 165.0071 32.7465 -3.8762 -88.1546 159.4281 -35.773 84.4699 -165.7662 -17.863 -138.1651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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2.451332 2.715496 3.524356 3.053828 5.008736 5.917760 4.818937 2.964949 2.623803 4.402731 2.266080 5.547871 6.588105 6.318522 5.269716 7.885698 7.566406 4.958643 3.096306 6.284594 4.499824 0.000000 2.007973 4.231510 3.888791 5.166125 2.908244 2.755730 2.909149 5.170228 4.789235 3.643700 2.769383 3.724026 4.160692 3.399207 3.974930 5.617173 4.154533 3.383380 3.834798 4.664849 4.961056 5.838119 6.277766 6.126324 5.742221 6.069255 4.137769 4.141704 5.244953 3.705266 0.000000 2.748293 5.115757 4.092365 5.337142 2.136877 4.031959 3.856843 5.903371 5.187008 4.146723 2.563198 4.874283 3.732750 2.707573 4.213227 6.558029 5.381154 4.549475 4.312363 4.933823 4.507065 5.656800 6.664294 5.388352 5.423618 6.144080 4.592898 3.042263 5.128361 4.647273 1.276858 0.000000 2.882687 3.402498 4.025125 6.133803 4.003993 2.315586 2.739613 4.127284 5.029930 4.395821 3.411964 2.745579 5.264537 4.621606 5.022412 4.918508 3.950651 2.905666 4.440397 5.667420 6.190483 6.986635 7.131725 7.355961 6.919065 6.946684 3.688228 5.080293 5.402312 3.637299 1.236508 2.226913 0.000000 1.548442 5.808859 5.725427 4.894099 4.004395 2.988191 4.181768 6.889533 6.120136 3.834283 4.537977 4.704589 4.729542 3.352033 2.930433 6.913350 3.871424 2.841607 4.499226 3.188928 4.432421 5.335903 5.549754 5.923984 4.545331 6.295036 6.132519 5.436153 7.201256 4.629711 2.283787 2.946326 2.981102 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:31,32,33;3;6;21;2;4;5;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1;34/E:(2,3);;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.2,2-1,3.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1OOOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3OO1H/rB:;;;;s1;s2;s2;s3;s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s5s31;s31;s1;/rC:-.3486,-1.4535,-.2506;4.3918,.3316,.0992;1.7218,2.4689,.2904;-2.5127,.1588,2.1741;-1.4,1.2832,-1.5084;2.2458,-2.1909,-.023;2.1878,.0197,.6567;5.686,.564,-.9863;1.3693,2.2684,1.9572;-.6048,-.0541,1.5724;.2875,1.85,-.7299;4.029,-1.5132,-.2486;-2.3375,1.5481,-.0466;-2.6235,-.1439,-1.9317;-2.3738,-1.4807,.5938;5.0367,.4301,1.6682;2.1328,-2.6672,1.609;2.1997,-3.6194,-.9489;-.0241,.7088,1.7334;-2.8836,-2.2865,.7185;-4.0771,-.1646,-.6412;-4.1931,.1991,1.2544;-2.7477,-.9201,3.4622;-5.1476,.9855,-1.2885;-4.8557,-1.6654,-.8508;-2.3568,1.6863,2.899;3.476,2.0161,-.2473;-1.7781,2.5025,-2.6121;1.7308,4.147,.0231;2.1103,-.0435,1.6181;.7283,-.6827,-1.7599;.0111,.0435,-2.5272;1.9372,-.8916,-1.9147;-.4286,-2.5956,-1.2932;/R:/0/N:31,3,21,6,2,4,5,33,9,29,24,25,17,18,7,8,16,10,23,26,13,28,32,27,22,11,14,12,15,1/E:(9,10)(11,12)(13,14)(16,17)(19,20)(21,22)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,16.1,17.1,19.1,20.1,21.1,22.1,29.3 0.1104460 0.0491531 0.0445063 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= 1136 1136 1136 1136 1136 MxSgAt= 34 MxSgA2= 34. 1 -5.64782835e-01 -1.06471771e+00 -2.11119079e-01 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 0.005518164 -0.030126124 0.014546360 0.002276964 -0.005123397 0.000388129 -0.004255776 -0.003923503 0.000652577 0.009820108 0.014829510 0.021729812 -0.008544533 0.001836738 -0.001301744 0.006819354 0.003497805 0.000982868 -0.008638494 0.005604758 -0.006960742 -0.001891017 0.000988617 0.001358970 0.000946604 0.000236119 -0.001233739 0.005587422 0.007598055 -0.006264391 0.004095181 0.000571524 0.001437999 -0.002495336 0.005034897 -0.001367029 0.000731742 0.000097367 0.000094354 0.006569934 -0.005183628 -0.001218279 -0.005500951 -0.003370647 -0.018357473 -0.000224661 -0.000235183 -0.001332310 -0.000178267 -0.002674035 -0.005356446 0.000607487 -0.001575153 0.003864121 0.000010357 0.001645846 0.001336335 0.000614539 -0.001398639 0.000627840 -0.002704939 0.004270714 0.005463744 -0.003325805 -0.006596491 -0.014721838 -0.003365521 0.007060208 -0.001057580 -0.000680508 -0.000824521 0.000612814 -0.000214173 0.000419095 -0.000948626 0.003067688 -0.005312497 0.004538248 0.002886193 0.003778319 -0.000713516 0.000931910 -0.000321658 -0.000119872 0.000125594 0.001005483 -0.000158607 -0.001818806 0.000656973 0.000723348 -0.011389747 -0.001955375 -0.003088559 0.003466004 0.002152283 0.000366706 0.001466341 0.004467058 0.004685784 -0.000313055 0.002869477 0.000790743 0.030126124 0.006015711 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -2226.26863064941 -2226.26865540123 -0.000024751821 -2226.26865079588 0.000004605352 -2226.26865548848 -0.000004692604 -2226.26865573974 -0.000000251259 -2226.26865583615 -0.000000096408 -2226.26865585582 -0.000000019669 -2226.26865585737 -0.000000001547 -2226.26865585811 -0.000000000743 -2226.26865585812 -0.000000000011 -2226.26865586 10 1.871013744348e+03 -1.558170285617e+04 6.270998444327e+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) PT2379698.400S 2024-08-31T09:17:10.000 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 0.492093 1.887415 1.883218 1.480224 1.781330 1.342661 -0.767564 -0.653737 -0.625298 -0.796954 -0.814860 -0.794009 -0.558751 -0.792517 -0.697727 -0.601189 -0.577520 -0.599364 0.398450 0.363162 1.897578 -0.782009 -0.608425 -0.640563 -0.649277 -0.601646 -0.852332 -0.591107 -0.639296 0.384396 0.744843 -0.506199 -0.490858 -0.014166 -2.00000 -18.81969 -18.81359 -18.80894 -18.80469 -18.80245 -18.80243 -18.79622 -18.79612 -18.79512 -18.79435 -18.79413 -18.79315 -18.79226 -18.79225 -18.79079 -18.79078 -18.78888 -18.78849 -18.78845 -18.78808 -18.78592 -18.77568 -10.01776 -3.69762 -2.44012 -2.41541 -2.41521 -2.41367 -2.41167 -2.40293 -1.97518 -1.96716 -1.95514 -1.47238 -1.46368 -1.45931 -1.44685 -1.44614 -1.44540 -1.44466 -1.44360 -1.44208 -1.44028 -1.43819 -1.43688 -1.43595 -1.43491 -1.43175 -1.43150 -1.42835 -1.42054 -0.89239 -0.81663 -0.79176 -0.78050 -0.77337 -0.75442 -0.74397 -0.73986 -0.73493 -0.73017 -0.72813 -0.72643 -0.71028 -0.70998 -0.70958 -0.70813 -0.70530 -0.70501 -0.70325 -0.70238 -0.69918 -0.69787 -0.37454 -0.32049 -0.30583 -0.28142 -0.27577 -0.27320 -0.26751 -0.25656 -0.24396 -0.24197 -0.23277 -0.22999 -0.22542 -0.22243 -0.22161 -0.21710 -0.21113 -0.21070 -0.20667 -0.20321 -0.20187 -0.19846 -0.19603 -0.19364 -0.19046 -0.19025 -0.18745 -0.18645 -0.18348 -0.18123 -0.17832 -0.17751 -0.17186 -0.16853 -0.16466 -0.15731 -0.15501 -0.15250 -0.14802 -0.14597 -0.14355 -0.14099 -0.13776 -0.13186 -0.13046 -0.12725 -0.12500 -0.12189 -0.11946 -0.11781 -0.11629 -0.11380 -0.11150 -0.10828 -0.10635 -0.10341 -0.10100 -0.09987 -0.09847 -0.09455 -0.09319 -0.08988 -0.08783 -0.08697 -0.08515 -0.08403 -0.08214 -0.08152 -0.07709 -0.07601 -0.06146 -0.04938 0.03380 0.06477 0.06716 0.07235 0.07561 0.08052 0.08376 0.08736 0.08842 0.09222 0.09622 0.10158 0.10371 0.10491 0.10749 0.10983 0.12408 0.12623 0.12974 0.14605 0.14835 0.16248 0.16642 0.17365 0.17672 0.18034 0.18549 0.18916 0.19377 0.19704 0.19972 0.20227 0.20630 0.20722 0.20807 0.21332 0.21490 0.22342 0.22510 0.22661 0.23085 0.23463 0.23666 0.24111 0.24319 0.24899 0.24988 0.25658 0.25679 0.26041 0.26218 0.26982 0.27909 0.28747 0.29479 0.29871 0.30854 0.31452 0.31976 0.33553 0.33701 0.34330 0.35450 0.36977 0.39277 0.39893 0.40120 0.40889 0.41315 0.42293 0.43292 0.43508 0.43632 0.44080 0.44385 0.44868 0.45805 0.46154 0.46753 0.46907 0.47384 0.47827 0.48610 0.49093 0.49581 0.50208 0.50577 0.51247 0.51373 0.51826 0.51920 0.52309 0.52869 0.53280 0.53670 0.53876 0.54606 0.54769 0.54902 0.55173 0.56119 0.56267 0.57204 0.57795 0.58161 0.58673 0.59020 0.60144 0.60385 0.60687 0.61126 0.61958 0.62105 0.62267 0.63302 0.63737 0.64150 0.64697 0.65375 0.65653 0.65798 0.66314 0.66603 0.66978 0.67457 0.68142 0.68260 0.68402 0.68995 0.69422 0.69839 0.70056 0.70383 0.71417 0.71617 0.71941 0.72251 0.72483 0.73315 0.73837 0.74082 0.74194 0.74335 0.74615 0.75154 0.75514 0.75900 0.76520 0.77162 0.77229 0.77401 0.77915 0.78151 0.78751 0.79117 0.79770 0.80175 0.80240 0.80742 0.80942 0.81084 0.82090 0.82541 0.82699 0.83197 0.83590 0.84074 0.84842 0.85058 0.85356 0.85610 0.86103 0.86678 0.87770 0.88190 0.88694 0.89057 0.89666 0.91584 0.91722 0.92674 0.93346 0.93816 0.95207 0.95990 0.96882 0.97511 0.98754 0.99714 1.00098 1.00837 1.02014 1.02367 1.03104 1.03526 1.04806 1.05092 1.05422 1.06187 1.07337 1.08478 1.08584 1.09183 1.09792 1.11161 1.11202 1.12105 1.12923 1.13100 1.13278 1.14073 1.14279 1.15380 1.16227 1.16653 1.17369 1.17832 1.18661 1.19707 1.20506 1.21222 1.21584 1.22052 1.23104 1.24283 1.24838 1.25669 1.26201 1.27016 1.28130 1.28494 1.29115 1.29599 1.31014 1.31537 1.31643 1.32194 1.32742 1.33782 1.34217 1.34590 1.35108 1.35770 1.36208 1.36440 1.36872 1.38508 1.38759 1.39544 1.40349 1.40675 1.41099 1.41814 1.42363 1.42657 1.43548 1.44239 1.44725 1.45225 1.45337 1.46302 1.46642 1.47174 1.47652 1.48413 1.48779 1.49083 1.49529 1.49994 1.50425 1.51378 1.51499 1.52186 1.52358 1.53280 1.53720 1.54269 1.54544 1.55265 1.55826 1.55882 1.56539 1.57313 1.57494 1.58094 1.58553 1.59067 1.59644 1.60281 1.60997 1.61411 1.62491 1.62850 1.63203 1.63759 1.64954 1.64995 1.65444 1.65509 1.65979 1.67062 1.67399 1.67552 1.68930 1.69445 1.69731 1.69781 1.70423 1.71457 1.71771 1.72503 1.73141 1.74161 1.74714 1.75071 1.75799 1.76187 1.76668 1.77670 1.78207 1.78610 1.79082 1.79641 1.80610 1.80743 1.81208 1.82079 1.82827 1.82912 1.83532 1.83940 1.84404 1.85071 1.85235 1.85410 1.85580 1.86498 1.87148 1.87801 1.88212 1.88310 1.89274 1.89600 1.90026 1.90355 1.90916 1.91573 1.91821 1.92343 1.92564 1.93274 1.94202 1.94978 1.95314 1.95557 1.96710 1.96848 1.97438 1.98393 1.98971 2.00169 2.00741 2.01322 2.01896 2.02796 2.03166 2.03809 2.04140 2.05885 2.06508 2.06908 2.08961 2.09483 2.10204 2.10659 2.11137 2.12500 2.12866 2.13995 2.14982 2.15212 2.16117 2.16975 2.17545 2.19046 2.19906 2.20303 2.20860 2.21130 2.21365 2.22163 2.22473 2.23655 2.24076 2.25111 2.25442 2.25802 2.26338 2.26882 2.27209 2.27661 2.27726 2.28740 2.29045 2.29439 2.30272 2.31131 2.31578 2.32361 2.32921 2.34116 2.34402 2.34783 2.34962 2.35688 2.36727 2.37004 2.37355 2.37952 2.38564 2.39235 2.40021 2.41775 2.42339 2.43667 2.45130 2.46062 2.47800 2.48188 2.49335 2.50753 2.51799 2.52601 2.52876 2.53903 2.54431 2.55309 2.55726 2.56547 2.56628 2.57230 2.58202 2.58549 2.59260 2.59988 2.60495 2.61079 2.62188 2.62926 2.63870 2.64843 2.65253 2.65996 2.68193 2.68962 2.69635 2.70646 2.73473 2.75573 2.77534 2.81627 2.84008 2.93653 2.95550 2.95848 2.96131 2.96833 2.97697 2.98048 2.98548 2.98601 2.98979 2.99737 3.00559 3.00873 3.01535 3.02290 3.02917 3.03134 3.03461 3.03994 3.04664 3.05262 3.06142 3.07517 3.08274 3.08950 3.09469 3.09754 3.09958 3.11378 3.11878 3.13486 3.15000 3.15615 3.16195 3.17154 3.17763 3.18142 3.20366 3.21719 3.23491 3.24278 3.25446 3.26824 3.27754 3.29364 3.31449 3.33785 3.36843 3.36944 3.39071 3.39457 3.39938 3.43830 3.44417 3.45125 3.47231 3.47619 3.48046 3.49546 3.49991 3.51223 3.51794 3.53213 3.53430 3.56106 3.57415 3.58278 3.59495 3.61552 3.62876 3.66130 3.68588 3.69484 3.69873 3.73053 3.73856 3.73923 3.75574 3.76705 3.77038 3.78252 3.80070 3.81169 3.81696 3.86290 3.86942 3.92876 4.01559 4.09855 4.11529 4.14403 4.18234 4.20361 4.21897 4.23333 4.23924 4.24362 4.26865 4.29353 4.30042 4.31915 4.33032 4.34036 4.35457 4.63838 4.75364 5.38619 5.39175 5.39723 5.39970 5.40058 5.40258 5.40451 5.40601 5.40894 5.40954 5.41142 5.41291 5.41519 5.41691 5.41927 5.42249 5.42297 5.42351 5.42437 5.42493 5.42699 5.42987 5.43079 5.43248 5.43359 5.43451 5.43577 5.43761 5.43899 5.43973 5.43995 5.44110 5.44187 5.44226 5.44253 5.44311 5.44316 5.44323 5.44397 5.44491 5.44502 5.44552 5.44690 5.44698 5.44762 5.44839 5.44928 5.45008 5.45057 5.45076 5.45272 5.45324 5.45395 5.45495 5.45638 5.45790 5.45848 5.45967 5.46145 5.46289 5.46323 5.46493 5.46686 5.47014 5.47153 5.47198 5.47371 5.47697 5.47725 5.47859 5.48122 5.48351 5.48654 5.48773 5.48984 5.49207 5.49494 5.50044 5.50394 5.50655 5.50922 5.51195 5.51547 5.51814 5.52058 5.52650 5.53476 5.53554 5.53777 5.54211 5.54412 5.54857 5.55317 5.55562 5.56138 5.56206 5.57006 5.57075 5.57318 5.57858 5.58050 5.58320 5.58642 5.58744 5.59075 5.59364 5.59583 5.60039 5.60768 5.60922 5.61397 5.61524 5.61612 5.61740 5.62315 5.62513 5.63985 5.64497 5.65192 5.68141 5.68700 5.69044 5.69878 5.70396 5.71084 5.71988 5.72926 5.73406 5.73812 5.74159 5.74371 5.74964 5.75463 5.76099 5.77043 5.78076 5.79807 5.80824 5.82008 5.82105 5.82796 5.84376 5.84899 5.86216 6.00504 6.02179 6.29959 6.31145 6.38644 6.45568 6.48723 6.50686 6.51981 6.52161 6.52387 6.53300 6.54436 6.55635 6.55950 6.56301 6.56994 6.57226 6.58133 6.58391 6.58521 6.59824 6.59929 6.60136 6.60487 6.61620 6.61985 6.62272 6.63081 6.63241 6.63483 6.63931 6.64785 6.64990 6.65137 6.65981 6.67291 6.67487 6.68071 6.68549 6.69226 6.69677 6.70230 6.70898 6.71221 6.71731 6.72062 6.72623 6.73218 6.74025 6.74356 6.75338 6.76737 6.77277 6.77989 6.78992 6.79424 6.79910 6.80406 6.81204 6.81713 6.82219 6.82674 6.83569 6.84532 6.84793 6.85560 6.86135 6.86764 6.87634 6.88222 6.88598 6.89888 6.90333 6.91644 6.93074 6.94356 6.94970 6.95256 6.96320 6.96955 6.97429 6.98193 6.99308 7.00157 7.01541 7.02057 7.02377 7.03107 7.08062 7.11905 7.14556 7.15021 7.17313 7.18411 7.20436 7.22156 7.23281 7.25304 7.26030 7.27567 7.28535 7.29339 7.29642 7.29985 7.30218 7.30917 7.31423 7.31611 7.32238 7.32809 7.32923 7.35334 7.39872 7.40173 7.41595 7.43967 7.48381 7.50399 7.55078 23.60388 25.24714 25.29099 25.35907 25.40592 25.45744 25.48429 30.58773 31.38341 34.10238 43.95603 44.01015 44.02038 44.02769 44.06965 44.07096 44.11543 44.12289 44.13362 44.15070 44.15480 44.16288 44.16692 44.19454 44.22299 44.23351 44.23735 44.25443 44.28861 44.34857 44.38619 44.42694 52.66018 85.17707 85.18991 85.21686 85.23294 85.25358 85.27287 284.87805 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 0.714246 1.903106 1.879703 1.798123 1.701143 1.408162 -0.857870 -0.639075 -0.643304 -0.756994 -0.803715 -0.779147 -0.619902 -0.713519 -0.834869 -0.616606 -0.586419 -0.613192 0.384987 0.364670 1.786247 -0.772741 -0.629605 -0.614132 -0.639751 -0.584705 -0.820079 -0.603022 -0.637383 0.384545 0.585159 -0.559587 -0.520977 -0.063500 -2.00000 -7.05619272e-01 -1.12932049e+00 -4.63452528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7935 -2.8704 -1.1780 3.5838 -435.5438 -347.1835 -336.0913 5.9397 0.9039 -1.1201 -62.6042 25.7560 36.8482 5.9397 0.9039 -1.1201 -94.1033 -138.7740 -63.9227 -66.6018 -53.1094 30.9493 30.6570 -39.9651 2.6187 -8.6857 -18192.5510 -5577.2802 -3868.5592 -111.1244 -115.3169 89.7997 -26.2087 124.7964 56.2165 -3585.6075 -3440.3930 -1556.4994 12.3264 -11.9689 54.5414 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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0.000002949 -0.000000284 1134.7155000000002 AuxInfo=1/1/N:31,32,33;3;6;21;2;4;5;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1;34/E:(2,3);;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.2,2-1,3.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1OOOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3OO1H/rB:;;;;s1;s2;s2;s3;s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s5s31;s31;s1;/rC:.3545,-1.2429,.8676;-4.3591,.3505,-.1435;-1.6576,2.2219,-1.1098;2.5383,-.6867,-1.9756;1.4492,1.75,1.0143;-2.251,-1.9739,.9221;-2.161,-.1793,-.535;-5.6478,.9911,.771;-1.3112,1.4072,-2.5792;.6285,-.6311,-1.3455;-.231,2.0089,.0736;-4.0235,-1.2351,.8707;2.3879,1.435,-.4367;2.6518,.5673,1.9457;2.3777,-1.6136,.1028;-5.0053,-.1358,-1.638;-2.148,-3.0279,-.4126;-2.2247,-2.9528,2.3154;.0591,.0245,-1.7826;2.875,-2.4149,.2907;4.1027,.044,.7625;4.2208,-.3296,-1.1311;2.7549,-2.1724,-2.7656;5.1915,1.337,.9366;4.859,-1.2804,1.5215;2.4041,.4608,-3.22;-3.4176,2.0288,-.4488;1.8474,3.2881,1.5831;-1.641,3.8781,-1.4899;-2.0862,-.5988,-1.4026;-.708,.0523,1.9746;.0214,1.0022,2.4173;-1.9196,-.0659,2.1915;.4193,-1.913,2.2621;/R:/0/N:31,3,21,6,2,4,5,33,9,29,24,25,17,18,7,8,16,10,23,26,13,28,32,27,22,11,14,12,15,1/E:(9,10)(11,12)(13,14)(16,17)(19,20)(21,22)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,16.1,17.1,19.1,20.1,21.1,22.1,29.3 Gaussian 16 GINC-O0035 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:31,32,33;3;6;21;2;4;5;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1;34/E:(2,3);;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.2,2-1,3.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1OOOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3OO1H/rB:;;;;s1;s2;s2;s3;s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s5s31;s31;s1;/rC:.3545,-1.2429,.8676;-4.3591,.3505,-.1435;-1.6576,2.2219,-1.1098;2.5383,-.6867,-1.9756;1.4492,1.75,1.0143;-2.251,-1.9739,.9221;-2.161,-.1793,-.535;-5.6478,.9911,.771;-1.3112,1.4072,-2.5792;.6285,-.6311,-1.3455;-.231,2.0089,.0736;-4.0235,-1.2351,.8707;2.3879,1.435,-.4367;2.6518,.5673,1.9457;2.3777,-1.6136,.1028;-5.0053,-.1358,-1.638;-2.148,-3.0279,-.4126;-2.2247,-2.9528,2.3154;.0591,.0245,-1.7826;2.875,-2.4149,.2907;4.1027,.044,.7625;4.2208,-.3296,-1.1311;2.7549,-2.1724,-2.7656;5.1915,1.337,.9366;4.859,-1.2804,1.5215;2.4041,.4608,-3.22;-3.4176,2.0288,-.4488;1.8474,3.2881,1.5831;-1.641,3.8781,-1.4899;-2.0862,-.5988,-1.4026;-.708,.0523,1.9746;.0214,1.0022,2.4173;-1.9196,-.0659,2.1915;.4193,-1.913,2.2621;/R:/0/N:31,3,21,6,2,4,5,33,9,29,24,25,17,18,7,8,16,10,23,26,13,28,32,27,22,11,14,12,15,1/E:(9,10)(11,12)(13,14)(16,17)(19,20)(21,22)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,16.1,17.1,19.1,20.1,21.1,22.1,29.3 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 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 /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "01.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 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 10 14 15 21 21 21 31 31 4 6 10 15 31 34 8 12 16 27 9 11 27 29 15 22 23 26 11 13 14 28 7 12 17 18 30 19 21 20 22 24 25 32 33 3.628 2.7067 2.3124 2.1944 2.008 1.5484 1.7051 1.9119 1.6993 1.9484 1.7155 1.8658 1.8899 1.6993 2.2814 1.9161 1.6966 1.698 1.9429 1.7567 1.9269 1.6876 2.3135 1.921 1.7038 1.7029 0.9666 0.9722 1.9439 0.9616 1.9337 1.6993 1.7036 1.2769 1.2365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 4 6 6 6 6 10 10 15 15 31 8 8 8 12 12 16 9 9 9 11 11 27 1 1 1 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 1 7 7 7 12 12 17 6 1 3 2 5 1 4 14 14 14 22 22 24 4 2 1 1 32 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 10 11 12 14 15 15 21 21 21 21 21 21 22 27 31 31 31 6 10 31 34 10 15 31 34 15 31 31 34 34 12 16 27 16 27 27 11 27 29 27 29 29 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 7 12 17 18 12 17 18 17 18 18 30 19 5 6 21 20 20 22 24 25 24 25 25 21 3 32 33 33 129.5404 30.4668 130.6676 138.327 101.8167 148.0921 69.7397 84.5606 66.5404 114.8131 142.0883 101.6682 78.7426 99.1922 106.9667 97.2193 107.2126 135.4511 107.005 109.5518 116.0498 105.6252 118.5884 104.2208 100.7712 102.2201 107.9075 129.0768 74.6914 94.4389 159.4952 104.853 105.4562 105.1088 94.9393 148.8226 104.2301 87.4597 108.4055 104.4328 74.9514 141.6099 95.3427 99.0262 73.78 89.0872 163.8673 105.8238 104.9049 106.5239 103.3964 122.6355 169.5879 119.6799 109.6848 123.3329 118.6897 133.9183 102.182 105.6307 102.0208 105.0073 105.1562 114.4577 126.3561 111.6376 123.6135 124.7489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 1 1 34 34 4 4 -1 -2 168.7938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 193.6453 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 6 10 10 10 31 31 31 34 34 34 4 4 4 4 10 10 10 10 15 15 15 15 31 31 31 31 34 34 34 34 4 6 15 31 6 10 31 34 4 4 6 6 10 10 15 15 34 34 8 16 27 8 12 16 9 27 29 9 11 29 22 23 26 1 15 23 26 13 14 28 11 13 28 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 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 14 14 14 21 21 21 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 15 15 15 15 31 31 31 31 31 31 31 31 31 31 12 12 12 27 27 27 11 11 11 27 27 27 15 15 15 22 22 22 22 11 11 11 14 14 14 7 7 7 7 12 12 12 12 21 21 21 22 22 22 22 23 26 22 23 26 22 23 26 22 23 26 7 12 17 18 7 12 17 18 7 12 17 18 7 12 17 18 7 12 17 18 19 19 19 19 20 20 20 20 32 33 32 33 32 33 32 33 32 33 6 6 6 3 3 3 5 5 5 2 2 2 20 20 20 21 21 21 21 3 3 3 21 21 21 30 30 30 30 2 2 2 2 22 24 25 4 4 4 -176.0885 -65.8688 62.1009 155.5058 -94.2746 33.6951 87.1783 -162.602 -34.6323 -38.1396 72.0801 -159.9502 -50.8011 -87.1812 36.8082 144.5119 -36.535 -72.915 51.0744 158.7781 -100.8463 -137.2263 -13.2369 94.4668 75.7861 39.406 163.3955 -88.9009 155.7724 119.3923 -116.6183 -8.9146 -147.8898 54.1222 -157.1587 -18.838 -63.4185 -137.4775 121.7272 35.1241 -52.7799 127.118 -178.0572 1.8407 -84.0532 95.8447 -0.9537 178.9442 93.6364 -86.4657 -150.7608 98.1632 -40.5265 167.0216 56.0308 -82.715 26.5382 162.9458 -86.0969 52.7829 -80.8948 166.2466 -72.2339 31.9669 -165.4934 -14.2674 -36.185 -126.7822 122.5401 -4.3801 -97.6413 106.0379 101.6478 6.3027 -102.0541 95.1778 -107.38 -0.6026 165.0071 32.7465 -3.8762 -88.1546 159.4281 -35.773 84.4699 -165.7662 -17.863 -138.1651 112.333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00010 0.00031 0.00180 0.00302 0.00373 0.00476 0.00607 0.00698 0.00875 0.00989 0.01147 0.01231 0.01473 0.01531 0.01668 0.01793 0.02279 0.02362 0.02582 0.02699 0.02941 0.03266 0.03324 0.03952 0.04192 0.04512 0.04643 0.04936 0.05231 0.05913 0.06508 0.06567 0.06832 0.06981 0.07855 0.08235 0.08547 0.09120 0.09291 0.09712 0.10670 0.11143 0.11690 0.12522 0.12789 0.13019 0.13601 0.14110 0.14543 0.15574 0.16029 0.16179 0.16564 0.16828 0.17171 0.17692 0.18036 0.18395 0.18488 0.18657 0.19112 0.19896 0.20499 0.20813 0.22447 0.24771 0.26073 0.26929 0.27864 0.30055 0.33465 0.39388 0.41401 0.43340 0.43713 0.44187 0.44541 0.45594 0.46924 0.47841 0.48158 0.50061 0.51291 0.51565 0.52017 0.52234 0.52804 0.53298 0.54167 0.57796 0.63613 0.74582 0.76679 1.09498 1.31628 2.69224 Angle between quadratic step and forces= 86.12 degrees. 1 2 3 0.00599442 0.00004594 0.00000000 0.00003009 0.00000537 0.00000537 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 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 6.85588 5.11491 4.36988 4.14680 3.79452 2.92613 3.22213 3.61305 3.21119 3.68201 3.24179 3.52583 3.57134 3.21119 4.31123 3.62087 3.20609 3.20876 3.67163 3.31963 3.64122 3.18904 4.37183 3.63011 3.21980 3.21809 1.82659 1.83719 3.67341 1.81724 3.65409 3.21125 3.21933 2.41291 2.33666 2.26091 0.53175 2.28058 2.41426 1.77704 2.58469 1.21719 1.47586 1.16135 2.00387 2.47991 1.77444 1.37432 1.73123 1.86692 1.69680 1.87121 2.36407 1.86759 1.91204 2.02545 1.84351 2.06976 1.81900 1.75879 1.78408 1.88334 2.25281 1.30361 1.64827 2.78372 1.83003 1.84056 1.83449 1.65700 2.59744 1.81916 1.52646 1.89203 1.82270 1.30815 2.47156 1.66404 1.72833 1.28770 1.55486 2.86002 1.84697 1.83094 1.85919 1.80461 2.14039 2.95987 2.08881 1.91436 2.15257 2.07153 2.33732 1.78341 1.84360 1.78060 1.83272 1.83532 1.99766 2.20533 1.94844 2.15746 2.17728 2.94601 3.37975 -3.07332 -1.14963 1.08386 2.71409 -1.64540 0.58809 1.52155 -2.83794 -0.60445 -0.66566 1.25804 -2.79166 -0.88665 -1.52160 0.64243 2.52221 -0.63766 -1.27261 0.89142 2.77120 -1.76010 -2.39505 -0.23103 1.64876 1.32272 0.68776 2.85179 -1.55161 2.71874 2.08379 -2.03537 -0.15559 -2.58116 0.94461 -2.74294 -0.32878 -1.10686 -2.39943 2.12454 0.61303 -0.92118 2.21863 -3.10768 0.03213 -1.46700 1.67281 -0.01664 3.12317 1.63426 -1.50911 -2.63127 1.71327 -0.70732 2.91508 0.97792 -1.44365 0.46318 2.84394 -1.50268 0.92124 -1.41188 2.90155 -1.26072 0.55793 -2.88841 -0.24901 -0.63155 -2.21277 2.13873 -0.07645 -1.70416 1.85071 1.77409 0.11000 -1.78118 1.66117 -1.87413 -0.01052 2.87992 0.57153 -0.06765 -1.53859 2.78255 -0.62436 1.47428 -2.89317 -0.31177 -2.41144 1.96058 -0.00001 0.00002 -0.00002 -0.00002 -0.00005 -0.00000 -0.00000 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 0.00005 -0.00000 0.00006 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00006 0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00003 -0.00008 0.00003 -0.00004 0.00002 -0.00000 0.00001 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AuxInfo=1/1/N:31,32,33;3;6;21;2;4;5;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1;34/E:(2,3);;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.2,2-1,3.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1OOOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HC3OO1H/rB:;;;;s1;s2;s2;s3;s4;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s5s31;s31;s1;/rC:-.3486,-1.4535,-.2506;4.3918,.3316,.0992;1.7218,2.4689,.2904;-2.5127,.1588,2.1741;-1.4,1.2832,-1.5084;2.2458,-2.1909,-.023;2.1878,.0197,.6567;5.686,.564,-.9863;1.3693,2.2684,1.9572;-.6048,-.0541,1.5724;.2875,1.85,-.7299;4.029,-1.5132,-.2486;-2.3375,1.5481,-.0466;-2.6235,-.1439,-1.9317;-2.3738,-1.4807,.5938;5.0367,.4301,1.6682;2.1328,-2.6672,1.609;2.1997,-3.6194,-.9489;-.0241,.7088,1.7334;-2.8836,-2.2865,.7185;-4.0771,-.1646,-.6412;-4.1931,.1991,1.2544;-2.7477,-.9201,3.4622;-5.1476,.9855,-1.2885;-4.8557,-1.6654,-.8508;-2.3568,1.6863,2.899;3.476,2.0161,-.2473;-1.7781,2.5025,-2.6121;1.7308,4.147,.0231;2.1103,-.0435,1.6181;.7283,-.6827,-1.7599;.0111,.0435,-2.5272;1.9372,-.8916,-1.9147;-.4286,-2.5956,-1.2932;/R:/0/N:31,3,21,6,2,4,5,33,9,29,24,25,17,18,7,8,16,10,23,26,13,28,32,27,22,11,14,12,15,1/E:(9,10)(11,12)(13,14)(16,17)(19,20)(21,22)/CRV:1.3,8.1,9.1,10.1,11.1,12.1,13.1,14.1,16.1,17.1,19.1,20.1,21.1,22.1,29.3 0.1104460 0.0491531 0.0445063 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= 1136 1136 1136 1136 1136 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2226.26865585815 -2226.26865585805 0.000000000100 -2226.26865586 2 1.871013745251e+03 -1.558170280167e+04 6.270998388926e+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. 10399 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= 680000000 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= 1.01D+03 1.16D+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= 1.10D+03 4.28D+00. 102 vectors produced by pass 2 Test12= 1.26D-13 1.00D-09 XBig12= 2.43D+01 4.26D-01. 102 vectors produced by pass 3 Test12= 1.26D-13 1.00D-09 XBig12= 8.07D-01 4.70D-02. 102 vectors produced by pass 4 Test12= 1.26D-13 1.00D-09 XBig12= 1.12D-02 7.27D-03. 102 vectors produced by pass 5 Test12= 1.26D-13 1.00D-09 XBig12= 7.78D-05 4.88D-04. 102 vectors produced by pass 6 Test12= 1.26D-13 1.00D-09 XBig12= 2.89D-07 2.67D-05. 46 vectors produced by pass 7 Test12= 1.26D-13 1.00D-09 XBig12= 1.25D-09 1.66D-06. 13 vectors produced by pass 8 Test12= 1.26D-13 1.00D-09 XBig12= 3.52D-12 7.32D-08. 3 vectors produced by pass 9 Test12= 1.26D-13 1.00D-09 XBig12= 1.56D-14 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 776 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 458.077 6.901 339.752 7.228 -7.372 309.125 917.530 26.868 892.084 -14.225 -51.325 902.067 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT161578.800S 2024-08-31T10:53:42.000 -18.81969 -18.81359 -18.80894 -18.80469 -18.80245 -18.80243 -18.79622 -18.79612 -18.79512 -18.79435 -18.79413 -18.79315 -18.79226 -18.79225 -18.79079 -18.79078 -18.78888 -18.78849 -18.78845 -18.78808 -18.78592 -18.77568 -10.01776 -3.69762 -2.44012 -2.41541 -2.41521 -2.41367 -2.41167 -2.40293 -1.97518 -1.96716 -1.95514 -1.47237 -1.46368 -1.45931 -1.44685 -1.44614 -1.44540 -1.44466 -1.44360 -1.44208 -1.44028 -1.43819 -1.43688 -1.43595 -1.43491 -1.43175 -1.43150 -1.42835 -1.42054 -0.89239 -0.81663 -0.79176 -0.78050 -0.77337 -0.75442 -0.74397 -0.73986 -0.73493 -0.73017 -0.72813 -0.72643 -0.71028 -0.70998 -0.70958 -0.70813 -0.70530 -0.70501 -0.70325 -0.70238 -0.69918 -0.69787 -0.37454 -0.32049 -0.30583 -0.28142 -0.27577 -0.27320 -0.26751 -0.25656 -0.24396 -0.24197 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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 0.714244 1.903105 1.879705 1.798122 1.701146 1.408161 -0.857871 -0.639075 -0.643304 -0.756994 -0.803715 -0.779147 -0.619901 -0.713520 -0.834869 -0.616605 -0.586417 -0.613193 0.384987 0.364669 1.786246 -0.772740 -0.629604 -0.614132 -0.639751 -0.584705 -0.820080 -0.603022 -0.637382 0.384545 0.585159 -0.559589 -0.520975 -0.063500 -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 0.650745 1.903105 1.879705 1.798122 1.701146 1.408161 -0.473326 -0.639075 -0.643304 -0.372006 -0.803715 -0.779147 -0.619901 -0.713520 -0.470200 -0.616605 -0.586417 -0.613193 1.786246 -0.772740 -0.629604 -0.614132 -0.639751 -0.584705 -0.820080 -0.603022 -0.637382 0.585159 -0.559589 -0.520975 -2.00000 -7.05614581e-01 -1.12929797e+00 -4.63443649e-01 4.58076997e+02 6.90121176e+00 3.39751919e+02 7.22811479e+00 -7.37187895e+00 3.09125125e+02 -7.3543 -0.0003 -0.0003 0.0003 2.2234 5.8360 8.2494 36.4251 39.8965 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 6.3232 36.4144 39.8556 44.3520 61.2944 68.6944 70.5660 81.3165 86.8948 92.8898 101.4052 104.8617 113.0635 116.2130 121.9308 125.9275 132.2439 136.9248 148.9819 158.7575 165.3111 170.1500 180.3802 182.7617 191.2425 195.4310 201.6707 207.1855 210.2830 215.6222 228.8992 230.8063 242.8694 256.2456 259.3808 274.3250 277.9888 288.4159 300.6698 303.2237 307.9542 318.7804 327.2376 337.4382 345.6820 351.7036 355.0049 357.4087 362.6369 366.2736 368.2475 374.1747 377.0559 385.2798 390.7530 401.3106 429.2898 441.8920 497.5680 511.3584 534.4164 559.5533 572.4691 574.0009 594.0208 607.5300 620.4608 643.6365 647.7602 690.0307 716.2743 744.8815 764.8979 772.0169 804.0706 815.3606 821.2622 874.2242 937.4215 944.1472 946.7980 953.5956 956.0982 971.5014 975.9126 978.1403 982.4718 987.0073 995.2469 1002.8052 1265.3843 1630.9492 2323.5905 3659.8440 3777.0428 3837.0483 21.1124 24.8477 27.0298 26.9538 23.4767 27.2797 23.8032 21.0167 23.2892 24.2772 17.7845 18.5493 18.3396 19.1514 19.9341 21.0167 22.0656 19.5010 23.7086 17.5374 23.4886 20.0593 21.3543 21.1839 18.5290 17.9748 18.7464 15.2462 17.6024 15.9787 11.2024 18.5802 18.8590 17.3977 14.4424 14.0051 14.7592 11.6994 14.1793 9.2703 11.4983 13.8241 10.6682 11.4904 12.4997 12.4375 11.8529 13.9234 15.3805 14.7073 14.7427 15.8839 10.9300 15.5405 9.0703 13.8238 9.8139 5.1464 1.3210 3.0428 15.9745 2.0797 7.3072 15.2565 6.8880 12.6559 1.9301 4.6349 1.6926 1.1843 8.8795 1.3692 4.8932 1.4595 2.8010 1.9135 7.3003 14.7756 12.5583 13.1796 8.9389 7.5930 10.1766 15.9025 10.7543 8.9027 5.1981 15.6374 5.6374 2.8425 13.2359 13.0651 1.0128 1.0665 1.0651 1.0661 0.0005 0.0194 0.0253 0.0312 0.0520 0.0758 0.0698 0.0819 0.1036 0.1234 0.1077 0.1202 0.1381 0.1524 0.1746 0.1964 0.2274 0.2154 0.3100 0.2604 0.3782 0.3422 0.4094 0.4169 0.3993 0.4045 0.4492 0.3856 0.4586 0.4377 0.3458 0.5832 0.6554 0.6731 0.5725 0.6210 0.6720 0.5734 0.7552 0.5022 0.6425 0.8277 0.6731 0.7709 0.8800 0.9064 0.8801 1.0479 1.1917 1.1625 1.1779 1.3103 0.9156 1.3591 0.8160 1.3117 1.0656 0.5921 0.1927 0.4688 2.6880 0.3836 1.4109 2.9616 1.4320 2.7522 0.4378 1.1313 0.4184 0.3322 2.6841 0.4476 1.6867 0.5125 1.0669 0.7495 2.9010 6.6534 6.5020 6.9220 4.7211 4.0681 5.4810 8.8431 6.0347 5.0185 2.9562 8.9754 3.2899 1.6842 12.4867 20.4760 3.2217 8.4170 8.9527 9.2479 0.3487 0.2209 0.1884 0.5749 0.2000 0.4998 0.3952 0.4603 3.6635 0.1245 0.1429 0.5883 0.4778 0.0738 0.1879 0.3736 3.4720 1.4936 2.8707 2.8659 5.5684 1.4035 0.1342 0.3323 0.4599 1.7521 1.4138 6.0529 3.6888 0.0774 6.3373 9.9540 1.4040 8.1243 4.8334 8.3249 38.7061 6.1632 10.8820 13.5218 24.8766 65.0824 20.6901 25.2736 10.8763 21.9388 13.4871 19.0197 7.0826 21.6279 11.5632 2.4675 12.0949 8.6522 15.0036 14.9771 29.2122 83.1770 28.0531 29.5910 9.6115 158.9205 53.7782 46.8307 199.7443 180.8239 8.1333 219.3465 60.9912 64.8778 663.1841 130.7898 828.0005 403.0329 81.3101 59.3784 464.5190 250.4725 139.6881 143.6030 41.1047 328.5990 376.3408 186.8014 179.7063 92.2693 199.4287 201.0858 180.8497 132.5758 345.8761 478.2816 26.5103 286.6148 25.3786 54.8634 -0.01 -0.01 -0.02 0.06 0.01 0.16 0.02 -0.05 -0.11 0.03 0.01 0.02 -0.05 -0.02 -0.01 0.02 0.05 -0.10 -0.05 0.01 -0.04 0.37 0.08 0.53 -0.00 0.06 -0.10 0.02 0.01 -0.02 -0.00 -0.07 -0.07 0.02 0.10 -0.14 0.00 0.00 0.01 -0.08 0.00 0.02 -0.01 0.02 0.01 -0.34 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-0.352492 37 0.692348e+00 -0.159676 -0.367667 38 0.663618e+00 -0.178082 -0.410049 39 0.632271e+00 -0.199097 -0.458437 40 0.626040e+00 -0.203398 -0.468341 41 0.614756e+00 -0.211297 -0.486530 42 0.590121e+00 -0.229059 -0.527427 43 0.571946e+00 -0.242645 -0.558710 44 0.551167e+00 -0.258717 -0.595718 45 0.535215e+00 -0.271472 -0.625087 46 0.524007e+00 -0.280663 -0.646251 47 0.518013e+00 -0.285659 -0.657755 48 0.513714e+00 -0.289279 -0.666088 49 0.504548e+00 -0.297097 -0.684092 50 0.498317e+00 -0.302494 -0.696519 51 0.494983e+00 -0.305410 -0.703232 52 0.485169e+00 -0.314107 -0.723257 53 0.480503e+00 -0.318304 -0.732921 54 0.467543e+00 -0.330178 -0.760263 55 0.459201e+00 -0.337997 -0.778268 56 0.443709e+00 -0.352902 -0.812587 57 0.406101e+00 -0.391366 -0.901153 58 0.390616e+00 -0.408250 -0.940029 59 0.331025e+00 -0.480140 -1.105563 60 0.318150e+00 -0.497368 -1.145232 61 0.298026e+00 -0.525746 -1.210575 62 0.277882e+00 -0.556140 -1.280559 63 0.268188e+00 -0.571560 -1.316066 64 0.267066e+00 -0.573381 -1.320258 65 0.252915e+00 -0.597025 -1.374701 66 0.243876e+00 -0.612831 -1.411096 67 0.235582e+00 -0.627858 -1.445696 0.777723e+16 15.890825 36.589977 1 0.332749e+02 1.522116 3.504802 2 0.620537e+01 0.792767 1.825415 3 0.571541e+01 0.757047 1.743165 4 0.519010e+01 0.715176 1.646753 5 0.390542e+01 0.591668 1.362366 6 0.354419e+01 0.549517 1.265310 7 0.346493e+01 0.539695 1.242693 8 0.308099e+01 0.488690 1.125250 9 0.291962e+01 0.465326 1.071453 10 0.276809e+01 0.442181 1.018159 11 0.258415e+01 0.412317 0.949396 12 0.251816e+01 0.401083 0.923529 13 0.237806e+01 0.376223 0.866285 14 0.232964e+01 0.367288 0.845712 15 0.224828e+01 0.351850 0.810165 16 0.219592e+01 0.341616 0.786600 17 0.211981e+01 0.326297 0.751327 18 0.206809e+01 0.315568 0.726623 19 0.195034e+01 0.290110 0.668004 20 0.186852e+01 0.271497 0.625145 21 0.181933e+01 0.259911 0.598467 22 0.178556e+01 0.251775 0.579733 23 0.172046e+01 0.235644 0.542591 24 0.170641e+01 0.232084 0.534393 25 0.165941e+01 0.219953 0.506460 26 0.163780e+01 0.214260 0.493352 27 0.160739e+01 0.206121 0.474610 28 0.158215e+01 0.199248 0.458785 29 0.156860e+01 0.195513 0.450185 30 0.154624e+01 0.189277 0.435826 31 0.149554e+01 0.174798 0.402487 32 0.148878e+01 0.172831 0.397958 33 0.144874e+01 0.160990 0.370692 34 0.140921e+01 0.148975 0.343028 35 0.140060e+01 0.146315 0.336902 36 0.136262e+01 0.134375 0.309411 37 0.135402e+01 0.131624 0.303076 38 0.133090e+01 0.124144 0.285853 39 0.130608e+01 0.115970 0.267031 40 0.130120e+01 0.114345 0.263289 41 0.129242e+01 0.111403 0.256514 42 0.127346e+01 0.104986 0.241739 43 0.125969e+01 0.100262 0.230862 44 0.124417e+01 0.094879 0.218466 45 0.123243e+01 0.090763 0.208988 46 0.122428e+01 0.087881 0.202354 47 0.121996e+01 0.086344 0.198815 48 0.121687e+01 0.085244 0.196282 49 0.121033e+01 0.082904 0.190893 50 0.120592e+01 0.081318 0.187241 51 0.120357e+01 0.080471 0.185291 52 0.119670e+01 0.077985 0.179567 53 0.119346e+01 0.076807 0.176855 54 0.118454e+01 0.073550 0.169356 55 0.117887e+01 0.071466 0.164557 56 0.116849e+01 0.067625 0.155711 57 0.114414e+01 0.058480 0.134654 58 0.113449e+01 0.054802 0.126186 59 0.109965e+01 0.041254 0.094990 60 0.109264e+01 0.038476 0.088595 61 0.108208e+01 0.034260 0.078887 62 0.107203e+01 0.030207 0.069554 63 0.106738e+01 0.028321 0.065211 64 0.106685e+01 0.028105 0.064715 65 0.106033e+01 0.025440 0.058577 66 0.105631e+01 0.023789 0.054777 67 0.105272e+01 0.022313 0.051377 0.100000e+01 0.000000 0.000000 0.153349e+10 9.185680 21.150811 0.558350e+08 7.746907 17.837912 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7935 -2.8704 -1.1780 3.5838 -435.5438 -347.1834 -336.0913 5.9396 0.9039 -1.1202 -62.6043 25.7561 36.8482 5.9396 0.9039 -1.1202 -94.1035 -138.7735 -63.9225 -66.6016 -53.1094 30.9495 30.6571 -39.9652 2.6189 -8.6858 -18192.5537 -5577.2795 -3868.5593 -111.1255 -115.3175 89.8000 -26.2091 124.7962 56.2163 -3585.6074 -3440.3928 -1556.4993 12.3262 -11.9686 54.5413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2226.2686559 8.058E-9 2.577E-5 0.1242073 0.1618885 -46.6598428,20.9795348,25.680308,-2.8729255,2.0379959,3.4163851 C01 [X(C1H4Mo6O22Pt1)] 0.6894044 -0.88402 0.8551117 0.1975103 -0.1638692 -0.2000807 -0.4410741 -0.1920274 -0.2187862 -0.5019563 -0.2046314 0.547556 3.0183259 -0.0949474 -0.1606238 -0.1636722 2.7212789 -0.407103 0.1453223 -0.3035791 2.0798141 3.3152936 0.0699639 0.1548233 -0.309606 2.6168583 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