Gaussian 16 GINC-O0248 RABBANI15 Checking optimization ES64L-G16RevA.03 12-Dec-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 141 142 992 (5D, 7F) def2TZVP 96 96 C1[X(CH5Mo6O21Pt)] C1[X(CH5Mo6O21Pt)] UM06L def2TZVP FOpt #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1118.7161000000003 -2 2 AuxInfo=1/1/N:31,32;2;3;21;4;5;6;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.3,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoOO1O1OO3OO1OOO1O1O1HHMoOO1O1O1OOO1O1HCO1HH/rB:;;s1;;;s6;s2;s3;s5;s1s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4s6;s2s3;s5;s3;s7;s1;s31;s31;s31;/rC:-.214,-.436,1.706;-4.076,.53,-.501;-1.249,2.5,-.231;1.337,-1.861,-.199;2.14,1.891,.579;-2.001,-2.059,-.865;-1.82,.078,-1.132;-5.513,.736,.396;-.807,2.498,-1.887;1.609,.4,-.961;.071,1.66,.805;-3.64,-1.252,-.115;1.999,3.42,-.137;3.828,1.322,-.123;2.079,-.516,1.296;-4.5,.743,-2.137;-2.601,-2.818,-2.261;-1.836,-3.253,.342;.979,.705,-1.627;2.4,-.899,2.123;3.948,-.154,-1.334;2.99,-1.788,-1.204;1.513,-3.315,.626;3.955,.377,-2.955;5.541,-.664,-1.003;-.104,-1.917,-1.374;-3.044,2.023,.148;2.483,2.151,2.226;-1.234,4.127,.247;-1.477,.309,-2.005;-.137,-2.068,2.778;1.057,-2.305,3.096;-.524,-2.887,2.209;-.723,-1.941,3.664;/R:/0/N:31,2,21,3,6,5,4,32,8,16,24,25,9,29,7,17,18,10,13,28,15,23,27,12,14,22,26,11,1/E:(9,10)(11,12)(13,14)(16,17)(19,20)/CRV:8.1,9.1,10.1,11.1,12.1,13.1,14.1,16.1,17.1,19.1,20.1,22.1,28.3,29.3 g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.34522965/Gau-5665.inp" -scrdir="/tmp/slurmtmp.34522965/" 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 1 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 1.0078250 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 1 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 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 10 14 15 21 21 21 31 31 31 4 31 8 12 16 27 9 11 27 29 15 22 23 26 10 11 13 14 28 7 12 17 18 26 30 19 21 20 22 24 25 32 33 34 2.8399 1.9541 1.7065 1.8747 1.7034 1.9275 1.714 1.8765 1.8956 1.6958 2.1435 1.9359 1.681 1.8602 2.2083 2.0941 1.6942 1.9147 1.7023 2.1612 1.9749 1.6985 1.7058 1.9692 0.966 0.9662 1.913 0.9663 1.8986 1.7058 1.7051 1.2581 1.0697 1.0698 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 4 8 8 8 12 12 16 9 9 9 11 11 27 1 1 1 1 15 15 15 22 22 23 10 10 10 10 11 11 11 13 13 14 7 7 7 7 12 12 12 17 17 18 6 5 3 2 5 4 14 14 14 22 22 24 4 4 2 1 1 1 32 32 33 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 11 12 14 15 21 21 21 21 21 21 22 26 27 31 31 31 31 31 31 31 12 16 27 16 27 27 11 27 29 27 29 29 15 22 23 26 22 23 26 23 26 26 11 13 14 28 13 14 28 14 28 28 12 17 18 26 17 18 26 18 26 26 30 19 5 6 21 20 22 24 25 24 25 25 21 6 3 32 33 34 33 34 34 85.837 101.675 106.2687 100.3913 111.993 122.8485 111.0874 110.5785 115.9178 105.7341 116.3008 105.5234 101.1539 53.584 142.7153 99.3221 90.9022 92.4552 99.451 136.6859 101.42 109.5524 111.4123 76.3027 107.1339 75.8568 145.7184 93.6083 151.3836 96.4023 100.7558 106.727 102.855 73.2836 111.7098 140.4839 79.4023 101.6286 95.6003 150.2488 107.6348 99.2114 98.0588 112.2 115.1102 125.8768 120.2149 121.1113 117.595 126.0894 111.2018 99.5842 109.5759 101.5781 105.8878 119.9237 125.8134 129.3898 109.4737 109.473 109.4874 109.4847 109.4428 109.4657 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 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 31 31 31 31 4 4 4 8 16 27 8 12 16 9 27 29 9 11 29 1 22 23 26 1 15 23 26 1 15 22 23 11 13 14 28 10 13 14 28 10 11 13 28 12 17 18 26 7 17 18 26 7 12 17 18 5 5 5 14 24 25 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 21 21 21 4 4 4 4 31 31 31 12 12 12 27 27 27 11 11 11 27 27 27 15 15 15 15 22 22 22 22 26 26 26 26 10 10 10 10 11 11 11 11 14 14 14 14 7 7 7 7 12 12 12 12 26 26 26 26 21 21 21 22 22 22 15 22 23 26 32 33 34 6 6 6 3 3 3 5 5 5 2 2 2 20 20 20 20 21 21 21 21 6 6 6 6 19 19 19 19 3 3 3 3 21 21 21 21 30 30 30 30 2 2 2 2 4 4 4 4 22 24 25 4 4 4 -96.0574 -124.2916 -1.1419 110.7337 63.5336 -56.4855 -176.4897 -178.5664 68.3566 -67.917 175.3552 64.0529 -72.5606 41.8653 176.8038 -72.02 47.9561 -84.584 161.7293 96.5372 -100.1318 1.8761 137.6068 -14.9539 -37.3526 -137.509 104.6525 -33.9599 -65.8811 177.8263 66.421 60.3995 -29.1793 -126.2857 141.5543 -81.7365 25.0294 -95.3692 132.3231 -8.5107 5.1488 -113.6627 136.2263 -137.0325 -40.8927 144.7374 54.8922 14.5457 -94.8759 155.7971 38.7055 96.556 73.0535 -152.9017 -43.4551 -41.4528 95.223 -153.4748 22.524 -114.7162 133.6029 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 1144 A 992 A 1645 1144 4965.3035727758 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 52 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00413 0.00534 0.00569 0.00615 0.00823 0.00895 0.00974 0.01616 0.01721 0.01854 0.02197 0.02489 0.03689 0.04216 0.04591 0.05039 0.06113 0.06514 0.06906 0.07873 0.08411 0.08536 0.09410 0.10192 0.10942 0.11227 0.11356 0.12039 0.12318 0.12953 0.13053 0.13398 0.13486 0.14318 0.14534 0.14611 0.15051 0.15224 0.15538 0.15671 0.15920 0.16597 0.16953 0.17346 0.17971 0.18215 0.18566 0.19140 0.19370 0.19817 0.20097 0.20213 0.20467 0.20720 0.21858 0.22058 0.22641 0.22812 0.23035 0.23496 0.23654 0.24557 0.24871 0.25363 0.25888 0.27207 0.28190 0.28984 0.31254 0.35575 0.36910 0.37464 0.39285 0.43291 0.44455 0.45045 0.45191 0.45333 0.45471 0.45683 0.46392 0.46483 0.46850 0.47330 0.52927 0.53790 0.54494 0.54889 0.60963 0.70982 0.95911 1.08632 1.41458 1.80047 2.69333 -3.91235987e-08 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 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 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 5.15716 3.84427 3.22149 3.49079 3.21018 3.64326 3.20428 3.52795 3.60100 3.21796 3.89680 3.74556 3.17040 3.65486 4.22534 3.94299 3.20332 3.69067 3.21304 4.31759 3.81325 3.21501 3.22168 3.60262 1.85463 1.82603 3.54769 1.82362 3.50539 3.24486 3.22605 2.49591 2.06966 2.07758 1.64975 1.82738 1.86276 1.80261 1.92818 2.09468 1.92725 1.93299 1.91000 1.86640 2.01600 1.88561 1.84492 1.35886 2.72519 1.74536 1.44282 1.50926 1.79726 2.56973 1.76259 1.78235 1.85348 1.33933 1.73223 1.39627 2.69288 1.65138 2.68895 1.66613 1.75088 1.84715 1.75633 1.24384 1.92417 2.46161 1.36701 1.74384 1.65414 2.56211 1.88314 1.79558 1.75849 1.92020 2.10564 2.30114 2.22318 2.16527 1.95976 1.99922 1.92388 1.86835 1.92300 1.87126 1.87235 2.16207 2.24046 2.27128 1.23683 1.99217 1.95248 2.07681 2.07055 1.99758 -1.94352 -2.81717 -0.17618 1.66061 1.68291 -0.30673 -2.60998 2.98666 0.98723 -1.28578 -2.77878 1.48076 -0.79266 0.55339 2.73685 -1.48531 0.69280 -1.50249 2.69717 0.83202 -2.62549 -0.87189 1.78955 -0.01117 -0.86066 -2.65041 1.72322 -0.32683 -1.26430 -3.05432 1.38945 2.18380 0.56758 -1.15941 -2.79583 -1.59842 0.11954 -2.06623 1.97696 -0.16860 0.29333 -1.87359 2.51692 -2.93770 -1.29816 2.05805 0.43978 0.43846 -1.44930 2.92928 0.86966 1.07408 0.65800 2.96560 -1.37393 -0.84572 1.33462 -2.91761 0.64800 -1.53280 2.71825 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 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 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00003 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 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-0.00012 -0.00015 -0.00009 -0.00025 -0.00006 -0.00010 -0.00005 -0.00001 -0.00003 0.00017 -0.00042 -0.00035 -0.00030 -0.00037 -0.00002 -0.00013 -0.00007 -0.00004 -0.00005 -0.00001 0.00000 0.00002 -0.00008 0.00010 0.00010 -0.00001 0.00006 -0.00001 -0.00012 -0.00012 -0.00003 0.00001 0.00002 0.00009 0.00004 0.00004 5.15716 3.84426 3.22147 3.49086 3.21018 3.64333 3.20429 3.52796 3.60100 3.21795 3.89676 3.74558 3.17041 3.65485 4.22541 3.94294 3.20332 3.69067 3.21305 4.31778 3.81317 3.21501 3.22168 3.60261 1.85461 1.82602 3.54774 1.82361 3.50541 3.24487 3.22605 2.49592 2.06966 2.07758 1.64975 1.82731 1.86275 1.80252 1.92821 2.09477 1.92729 1.93300 1.91000 1.86639 2.01599 1.88562 1.84491 1.35891 2.72517 1.74535 1.44279 1.50920 1.79734 2.56966 1.76262 1.78234 1.85351 1.33931 1.73229 1.39621 2.69287 1.65135 2.68888 1.66624 1.75092 1.84712 1.75629 1.24380 1.92400 2.46179 1.36698 1.74384 1.65421 2.56202 1.88313 1.79559 1.75852 1.92027 2.10588 2.30131 2.22317 2.16526 1.95981 1.99923 1.92390 1.86832 1.92302 1.87124 1.87236 2.16208 2.24053 2.27123 1.23679 1.99218 1.95250 2.07679 2.07056 1.99758 -1.94354 -2.81717 -0.17612 1.66071 1.68290 -0.30670 -2.60999 2.98671 0.98733 -1.28587 -2.77877 1.48091 -0.79270 0.55345 2.73691 -1.48526 0.69308 -1.50220 2.69744 0.83200 -2.62553 -0.87191 1.78967 -0.01122 -0.86072 -2.65052 1.72306 -0.32692 -1.26455 -3.05438 1.38935 2.18375 0.56757 -1.15945 -2.79567 -1.59884 0.11919 -2.06653 1.97659 -0.16862 0.29320 -1.87366 2.51688 -2.93775 -1.29817 2.05805 0.43980 0.43838 -1.44920 2.92938 0.86965 1.07414 0.65800 2.96547 -1.37405 -0.84574 1.33463 -2.91759 0.64809 -1.53275 2.71829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.001267 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.956181e-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 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 10 14 15 21 21 21 31 31 31 4 31 8 12 16 27 9 11 27 29 15 22 23 26 10 11 13 14 28 7 12 17 18 26 30 19 21 20 22 24 25 32 33 34 2.7291 2.0343 1.7047 1.8472 1.6988 1.9279 1.6956 1.8669 1.9056 1.7029 2.0621 1.9821 1.6777 1.9341 2.236 2.0865 1.6951 1.953 1.7003 2.2848 2.0179 1.7013 1.7048 1.9064 0.9814 0.9663 1.8774 0.965 1.855 1.7171 1.7072 1.3208 1.0952 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 8 8 12 12 16 9 9 9 11 11 27 1 1 1 1 15 15 15 22 22 23 10 10 10 10 11 11 11 13 13 14 7 7 7 7 12 12 12 17 17 18 6 5 3 2 5 4 14 14 14 22 22 24 4 4 2 1 1 1 32 32 33 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 11 12 14 15 21 21 21 21 21 21 22 26 27 31 31 31 31 31 31 31 12 16 27 16 27 27 11 27 29 27 29 29 15 22 23 26 22 23 26 23 26 26 11 13 14 28 13 14 28 14 28 28 12 17 18 26 17 18 26 18 26 26 30 19 5 6 21 20 22 24 25 24 25 25 21 6 3 32 33 34 33 34 34 94.5235 104.7014 106.7284 103.2821 110.4764 120.0165 110.4231 110.7523 109.4352 106.9366 115.5083 108.0375 105.7059 77.857 156.1417 100.0015 82.6672 86.4741 102.9757 147.2348 100.9887 102.1213 106.1964 76.7381 99.2493 80.0004 154.2908 94.6169 154.0658 95.4624 100.3181 105.8341 100.6301 71.2666 110.2469 141.0401 78.3238 99.9144 94.7754 146.798 107.8962 102.879 100.7539 110.0194 120.6444 131.8455 127.379 124.0608 112.2862 114.5469 110.2302 107.0485 110.18 107.2155 107.2779 123.8774 128.3691 130.1345 70.8654 114.1428 111.8689 118.9924 118.6337 114.4526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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 31 31 31 31 4 4 4 8 16 27 8 12 16 9 27 29 9 11 29 1 22 23 26 1 15 23 26 1 15 22 23 11 13 14 28 10 13 14 28 10 11 13 28 12 17 18 26 7 17 18 26 7 12 17 18 5 5 5 14 24 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 21 21 4 4 4 4 31 31 31 12 12 12 27 27 27 11 11 11 27 27 27 15 15 15 15 22 22 22 22 26 26 26 26 10 10 10 10 11 11 11 11 14 14 14 14 7 7 7 7 12 12 12 12 26 26 26 26 21 21 21 22 22 15 22 23 26 32 33 34 6 6 6 3 3 3 5 5 5 2 2 2 20 20 20 20 21 21 21 21 6 6 6 6 19 19 19 19 3 3 3 3 21 21 21 21 30 30 30 30 2 2 2 2 4 4 4 4 22 24 25 4 4 -111.3554 -161.4118 -10.0946 95.1462 96.4238 -17.5741 -149.5406 171.1227 56.5643 -73.67 -159.2123 84.8415 -45.4162 31.7067 156.8102 -85.1022 39.6944 -86.0861 154.5364 47.6715 -150.4293 -49.9556 102.5334 -0.6402 -49.3125 -151.8571 98.733 -18.7258 -72.4388 -174.9997 79.6095 125.1222 32.5197 -66.4294 -160.1895 -91.5829 6.8493 -118.3863 113.2715 -9.66 16.8065 -107.3488 144.2088 -168.3179 -74.3791 117.9175 25.1975 25.1221 -83.0389 167.8354 49.8278 61.5404 37.7007 169.9161 -78.7203 -48.456 76.4682 -167.1665 37.1279 -87.8228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1118.7161000000003 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1.856540 2.607773 3.441651 3.909767 4.492293 3.655392 3.661132 3.592556 4.301069 2.141133 4.080631 4.497290 4.124815 4.469371 4.361225 6.196504 2.493044 3.418107 4.905696 4.643190 0.000000 2.034298 4.722005 5.213156 3.530127 5.700713 3.622428 3.809041 5.551144 6.424827 5.028080 4.397904 3.687119 6.985435 6.757072 4.145459 6.123512 5.307984 3.276001 5.819307 3.692080 6.811553 5.472467 3.219138 7.566353 8.137541 3.933668 4.604233 6.122654 6.317001 4.350091 0.000000 2.030119 5.232896 4.862741 3.608054 5.035683 4.559505 4.137973 6.105021 6.247618 4.892084 3.807288 4.587809 6.399795 6.197376 3.513392 6.628341 6.256006 4.493174 5.793214 2.826693 6.569228 5.438614 3.420824 7.511317 7.842636 4.534736 4.605257 5.143997 5.723114 4.523276 1.320781 0.000000 2.675897 5.387851 6.011408 3.239223 6.056671 3.527913 4.217457 6.288083 7.070654 5.142710 5.046246 4.073615 7.429573 6.821949 4.231793 6.652000 5.151949 2.833295 5.877771 3.910507 6.604789 5.060676 2.517586 7.394548 7.814379 3.603120 5.491816 6.569646 7.226337 4.647649 1.095216 2.084759 0.000000 2.648245 4.388379 5.447777 4.505358 6.521671 3.806794 4.127806 4.908984 6.687471 5.818444 4.981525 3.351107 7.671927 7.712484 5.164533 5.924602 5.394978 3.321485 6.556655 4.692786 7.788326 6.469878 4.233930 8.421835 9.167924 4.582764 4.461023 6.945957 6.483444 4.847731 1.099407 2.084430 1.845274 0.000000 CH5Mo6O21Pt(2-,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 1118.7161000000003 AuxInfo=1/1/N:31,32;2;3;6;21;4;5;10;15;7;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.3,2-1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoO3O1O1OOOO1OOO1O1O1HHMoOO1O1O1OOO1O1HCOHH/rB:;;s1;;;s1s6;s2;s3;s5;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4s6;s2s3;s5;s3;s7;s1;s1s31;s31;s31;/rC:-.8347,-.3014,1.3286;-3.7763,.3638,-.8176;-1.2805,2.6855,-.136;1.4248,-1.6485,.6022;2.2345,1.9566,.2505;-1.6389,-2.3641,-.831;-1.2013,-.1229,-.755;-5.4263,.5139,-.4162;-1.0184,2.8763,-1.8004;1.5329,.1838,-.9177;.1936,1.8791,.6776;-3.3492,-1.3841,-.3994;2.0788,3.1491,-.9441;3.9543,1.1798,-.2527;2.1961,.0167,1.5427;-3.6553,.6207,-2.4925;-1.972,-2.8451,-2.4285;-1.9701,-3.6857,.1939;1.6968,.1241,-1.8681;1.7685,.1891,2.3904;4.1527,-.5086,-1.0493;3.2206,-1.8728,-.2061;1.4683,-2.8155,1.8068;3.7226,-.4358,-2.7101;5.811,-.9067,-.972;.2668,-2.3446,-.7817;-2.952,1.8153,.147;2.6667,2.7797,1.6741;-1.4567,4.2468,.5206;-.3082,.0576,-1.1198;-1.4013,-1.6757,2.7175;-.7507,-.6957,3.3183;-.9121,-2.6496,2.6095;-2.4945,-1.7246,2.8229;/R:/0/N:31,3,2,21,5,6,4,9,29,8,16,24,25,10,13,28,17,18,15,23,32,27,11,14,12,22,26,7,1/E:(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,17.1,18.1,20.1,28.3 0.1008838 0.0588480 0.0476684 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= 1104 1097 1097 1104 1104 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= 1114 1113 1114 1114 1114 MxSgAt= 34 MxSgA2= 34. 1 0.8699 -0.0585 -6.807 -2.429 -2.271 -0.0393 0.7625 -0.6458 0.0425 4.946 1.765 1.650 0.8374 -0.3275 -0.4377 0.3986 0.9076 -0.1318 -0.3481 0.2827 0.8938 0.8485 -0.3104 0.4286 -0.0017 -0.0012 0.0029 0.059 0.042 -0.102 0.021 0.015 -0.036 0.02 0.014 -0.034 2 Mo 95 0.933 0.3073 0.1873 -0.2615 0.2216 0.9394 -0.2471 0.9254 -0.2872 -0.0022 -9.0E-4 0.0031 0.077 0.032 -0.11 0.028 0.012 -0.039 0.026 0.011 -0.037 3 Mo 95 -0.4113 0.705 -0.5777 -0.4101 0.423 0.8081 0.8141 0.5692 0.1152 -0.1368 0.0557 0.0811 4.778 -1.947 -2.832 1.705 -0.695 -1.01 1.594 -0.649 -0.945 4 Mo 95 0.3614 0.0232 0.9321 0.8787 -0.343 -0.3321 0.312 0.9391 -0.1443 -0.0039 -0.0016 0.0054 0.135 0.055 -0.19 0.048 0.02 -0.068 0.045 0.018 -0.063 5 Mo 95 -0.1807 0.9743 -0.1344 0.7089 0.0343 -0.7044 0.6817 0.2226 0.6969 -0.008 2.0E-4 0.0079 0.281 -0.007 -0.275 0.1 -0.002 -0.098 0.094 -0.002 -0.092 6 Mo 95 0.8478 0.2604 -0.4619 -0.1744 0.9596 0.2208 0.5007 -0.1067 0.859 -0.0094 -0.0087 0.0182 0.683 0.633 -1.316 0.244 0.226 -0.469 0.228 0.211 -0.439 7 O 17 0.4186 0.84 -0.3453 -0.4297 0.5182 0.7395 0.8001 -0.1611 0.5779 -0.0019 -7.0E-4 0.0026 0.137 0.053 -0.19 0.049 0.019 -0.068 0.046 0.018 -0.063 8 O 17 0.1471 0.6355 0.758 0.9344 0.162 -0.3172 -0.3244 0.7549 -0.57 -0.0027 2.0E-4 0.0025 0.194 -0.012 -0.182 0.069 -0.004 -0.065 0.065 -0.004 -0.061 9 O 17 0.8247 0.426 0.372 -0.461 0.1255 0.8785 -0.3275 0.896 -0.2999 -0.0066 -6.0E-4 0.0072 0.476 0.041 -0.518 0.17 0.015 -0.185 0.159 0.014 -0.173 10 O 17 0.2406 0.8541 -0.4611 -0.1971 0.5081 0.8384 0.9504 -0.1108 0.2905 -0.0155 0.0069 0.0086 1.123 -0.5 -0.623 0.401 -0.178 -0.222 0.374 -0.167 -0.208 11 O 17 0.5433 0.7353 0.4051 -0.526 0.6742 -0.5184 -0.6543 0.0686 0.7531 -0.003 -3.0E-4 0.0033 0.219 0.022 -0.241 0.078 0.008 -0.086 0.073 0.007 -0.08 12 O 17 0.5183 -0.3839 0.7642 0.0096 0.8962 0.4436 0.8552 0.2226 -0.4682 -0.0162 -0.004 0.0203 1.173 0.292 -1.466 0.419 0.104 -0.523 0.391 0.098 -0.489 13 O 17 0.2295 -0.5343 0.8135 0.1266 0.8451 0.5194 0.965 0.0162 -0.2616 -0.0041 0.0013 0.0028 0.299 -0.095 -0.205 0.107 -0.034 -0.073 0.1 -0.032 -0.068 14 O 17 -0.0691 0.8202 -0.5678 0.2337 0.5667 0.7901 0.9699 -0.0781 -0.2308 -0.3135 -0.2776 0.5911 22.687 20.088 -42.775 8.095 7.168 -15.263 7.567 6.701 -14.268 15 O 17 0.1439 0.9696 0.1977 0.9872 -0.1267 -0.0973 0.0693 -0.2092 0.9754 -0.0028 8.0E-4 0.002 0.201 -0.057 -0.144 0.072 -0.02 -0.052 0.067 -0.019 -0.048 16 O 17 0.2204 0.9741 0.0498 0.7523 -0.2023 0.6271 -0.6209 0.1008 0.7774 -0.0303 -0.0249 0.0552 2.194 1.8 -3.994 0.783 0.642 -1.425 0.732 0.6 -1.332 17 O 17 -0.0181 0.832 -0.5545 -0.3998 0.5023 0.7667 0.9164 0.2355 0.3235 -0.0209 -0.0167 0.0376 1.512 1.206 -2.718 0.539 0.43 -0.97 0.504 0.402 -0.907 18 O 17 0.6706 0.5125 0.5364 0.7416 -0.4431 -0.5037 -0.0205 0.7355 -0.6772 -0.0033 -0.002 0.0053 -1.744 -1.062 2.807 -0.622 -0.379 1.001 -0.582 -0.354 0.936 19 H 1 0.1917 0.9547 0.2275 0.8578 -0.0504 -0.5114 0.4768 -0.2933 0.8286 -0.022 -0.0074 0.0295 -11.763 -3.967 15.73 -4.197 -1.416 5.613 -3.924 -1.323 5.247 20 H 1 0.8187 -0.3984 0.4135 -0.0662 0.6498 0.7572 0.5703 0.6473 -0.5057 -0.0075 -3.0E-4 0.0078 0.263 0.01 -0.274 0.094 0.004 -0.098 0.088 0.003 -0.091 21 Mo 95 -0.3505 0.8491 -0.3952 0.8492 0.1102 -0.5164 0.395 0.5166 0.7597 -0.0473 -0.0398 0.0871 3.425 2.88 -6.305 1.222 1.028 -2.25 1.142 0.961 -2.103 22 O 17 -0.1125 0.4804 0.8698 0.5198 0.7745 -0.3606 0.8469 -0.4115 0.3368 -0.093 8.0E-4 0.0922 6.73 -0.056 -6.674 2.401 -0.02 -2.381 2.245 -0.019 -2.226 23 O 17 0.6909 -0.3897 0.6089 -0.6674 -0.0201 0.7444 0.2779 0.9207 0.274 -0.0328 -0.0247 0.0574 2.371 1.786 -4.157 0.846 0.637 -1.483 0.791 0.596 -1.387 24 O 17 0.1541 0.9863 -0.0591 -0.3888 0.1155 0.9141 0.9084 -0.1179 0.4012 -0.0079 -4.0E-4 0.0083 0.573 0.029 -0.602 0.204 0.01 -0.215 0.191 0.01 -0.201 25 O 17 -0.4289 0.639 0.6385 0.8354 0.5496 0.0112 0.3438 -0.5382 0.7695 -0.0673 -0.0064 0.0737 4.87 0.462 -5.333 1.738 0.165 -1.903 1.625 0.154 -1.779 26 O 17 0.2259 0.5486 0.805 0.915 0.164 -0.3686 -0.3342 0.8198 -0.465 -9.0E-4 -5.0E-4 0.0014 0.065 0.037 -0.101 0.023 0.013 -0.036 0.022 0.012 -0.034 27 O 17 0.9578 -0.2472 -0.1463 0.0257 -0.4335 0.9008 0.2861 0.8666 0.4089 -0.0022 -0.0018 0.0039 0.157 0.128 -0.285 0.056 0.046 -0.102 0.052 0.043 -0.095 28 O 17 -0.1051 0.5205 0.8474 0.8434 0.4981 -0.2013 -0.5269 0.6935 -0.4913 -0.0024 4.0E-4 0.002 0.172 -0.028 -0.144 0.062 -0.01 -0.051 0.058 -0.009 -0.048 29 O 17 0.3248 0.8977 0.2978 0.8777 -0.1687 -0.4485 0.3524 -0.407 0.8427 -0.0026 -8.0E-4 0.0034 -1.372 -0.453 1.824 -0.489 -0.161 0.651 -0.458 -0.151 0.608 30 H 1 0.5438 0.7793 0.3114 0.8227 -0.5683 -0.0146 -0.1656 -0.2641 0.9502 -0.0114 -0.0065 0.0179 -1.528 -0.876 2.405 -0.545 -0.313 0.858 -0.51 -0.292 0.802 31 C 13 0.1901 0.9599 -0.2062 0.9051 -0.09 0.4156 -0.3804 0.2656 0.8859 -0.5165 0.2332 0.2833 37.372 -16.874 -20.498 13.335 -6.021 -7.314 12.466 -5.629 -6.837 32 O 17 0.6445 0.3428 0.6834 0.7635 -0.3353 -0.5519 0.0399 0.8775 -0.4779 -0.009 -0.0017 0.0107 -4.804 -0.926 5.73 -1.714 -0.331 2.045 -1.602 -0.309 1.911 33 H 1 -2.06624915e-01 -3.06130377e-01 6.03614498e-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 1 1 -0.006366572 0.013662956 -0.022975960 -0.001007749 0.004262682 0.000581708 0.004969250 0.001196759 0.001840135 0.000794184 0.009438658 0.008297431 -0.007503050 -0.001902689 0.002526619 -0.008615894 -0.002650088 0.001534680 -0.000112395 -0.002379614 -0.000048243 0.000684518 -0.000091380 -0.000809736 -0.000562937 -0.000895017 -0.000289986 -0.000495098 -0.001055051 -0.002922825 0.000586938 0.004667945 -0.002008278 0.003468093 -0.000577514 0.000855067 0.000352056 0.000001094 0.000254465 0.002345639 -0.004527592 -0.002565207 0.014048304 0.001107025 -0.016547274 0.000256180 -0.000753054 0.000596225 0.000836661 0.000729716 -0.000200628 -0.001763254 0.001135576 -0.003903393 0.001073279 0.000405386 0.000706985 -0.003720614 -0.005271299 0.001917373 0.004386555 0.008399832 0.003159872 -0.007367557 -0.002581629 0.005893418 -0.004099581 0.006559508 -0.010243564 -0.000825351 -0.000993562 0.002556670 -0.001229391 -0.000197320 -0.002275553 0.010389898 -0.002509547 0.005883172 -0.003505488 -0.002787981 -0.000123339 0.000332939 0.000402555 -0.001914199 0.000244014 0.000996389 0.000262245 0.000009635 0.000483378 0.000560188 -0.004742662 -0.038341313 0.014231618 0.060102722 0.006425592 0.018844682 -0.021322411 -0.012302056 -0.024744705 -0.031640859 0.019941654 0.021070335 0.060102722 0.010412364 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) 0.7639 0.7587 0.7639 0.7648 0.7625 0.7611 0.7600 0.7613 0.7604 0.7593 0.7593 0.7603 0.7552 0.7571 0.7554 0.7553 0.7549 0.7549 0.7549 0.7550 0.7551 0.7550 0.7550 0.7551 0.7551 0.7551 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 0.7552 open 1 1 1 -2151.57796577073 -2151.57796737141 -0.000001600677 -2151.57796696910 0.000000402309 -2151.57796738265 -0.000000413549 -2151.57796739817 -0.000000015516 -2151.57796740243 -0.000000004265 -2151.57796740380 -0.000000001364 -2151.57796740387 -0.000000000074 -2151.57796740 8 0.7552 1.796746647305e+03 -1.497678474018e+04 6.029277581483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761291066 LenY= 14759981186 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. 0.7552 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) -0.0133 -1.553 -0.554 -0.518 -0.0755 -0.4285 0.9004 0.0169 1.966 0.702 0.656 0.9256 -0.3660 -0.0966 -0.3539 -0.0956 0.9304 0.3827 0.8928 0.2373 0.8534 -0.4401 0.2793 -0.0013 -6.0E-4 0.0019 0.045 0.022 -0.068 0.016 0.008 -0.024 0.015 0.007 -0.023 2 Mo 95 0.6941 0.2938 -0.6571 0.5192 0.428 0.7398 -0.4986 0.8547 -0.1445 -0.0011 -9.0E-4 0.002 0.038 0.031 -0.069 0.013 0.011 -0.025 0.013 0.01 -0.023 3 Mo 95 -0.1935 0.7242 -0.6619 0.8949 0.4068 0.1834 -0.402 0.5569 0.7268 -0.2457 0.1157 0.13 8.583 -4.042 -4.54 3.062 -1.442 -1.62 2.863 -1.348 -1.514 4 Mo 95 0.3103 0.082 0.9471 0.9366 -0.1972 -0.2898 0.163 0.9769 -0.138 -0.0032 -0.002 0.0052 0.111 0.071 -0.182 0.04 0.025 -0.065 0.037 0.024 -0.061 5 Mo 95 -0.1242 -0.6537 0.7464 -0.3987 0.7218 0.5658 0.9086 0.2273 0.3503 -0.0166 0.0019 0.0147 0.58 -0.067 -0.513 0.207 -0.024 -0.183 0.194 -0.022 -0.171 6 Mo 95 -0.2625 0.2678 0.927 0.5372 0.8386 -0.0902 0.8016 -0.4743 0.364 -0.0063 -0.003 0.0093 0.453 0.219 -0.672 0.162 0.078 -0.24 0.151 0.073 -0.224 7 O 17 0.0439 0.5516 0.8329 0.9343 -0.3179 0.1613 0.3538 0.7711 -0.5293 -0.0017 -3.0E-4 0.002 0.121 0.02 -0.141 0.043 0.007 -0.05 0.04 0.007 -0.047 8 O 17 0.8469 0.4694 0.2499 -0.2863 0.0064 0.9581 -0.4482 0.8829 -0.1399 -0.0012 -7.0E-4 0.0019 0.088 0.052 -0.14 0.031 0.019 -0.05 0.029 0.017 -0.047 9 O 17 0.8483 -0.3973 -0.3501 0.5273 0.5722 0.6281 0.0492 0.7174 -0.6949 -0.0063 -0.0061 0.0124 0.456 0.444 -0.9 0.163 0.158 -0.321 0.152 0.148 -0.3 10 O 17 0.2217 0.0613 0.9732 0.9721 0.0639 -0.2255 -0.076 0.9961 -0.0454 -0.0043 0.0011 0.0032 0.313 -0.079 -0.234 0.112 -0.028 -0.084 0.104 -0.026 -0.078 11 O 17 -0.6306 0.6568 0.4136 -0.1529 -0.6275 0.7634 0.7609 0.4182 0.4961 -0.0073 -0.0066 0.0139 0.528 0.48 -1.009 0.189 0.171 -0.36 0.176 0.16 -0.337 12 O 17 0.907 -0.1306 0.4003 -0.132 0.8145 0.5649 -0.3999 -0.5652 0.7215 -0.0044 -5.0E-4 0.005 0.321 0.038 -0.359 0.114 0.014 -0.128 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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) 0 2-A -2151.5779674 0.755191 0. 0.750024 6.589E-9 7.335E-6 -34.5321542,5.1707745,29.3613797,-0.7334947,5.0175373,-7.146456 C01 [X(C1H5Mo6O21Pt1)] -0.391695 -0.7615265 1.9488487 0.000004714 -0.000007511 0.000017331 -0.000000992 0.000010557 -0.000010407 -0.000003375 -0.000004318 0.000011752 -0.000003336 -0.000006709 0.000010586 -0.000000838 0.000012295 0.000020250 -0.000006612 -0.000026766 0.000008215 0.000000472 0.000008960 -0.000006092 0.000003619 -0.000004336 0.000006463 -0.000005592 0.000005509 -0.000001546 0.000007993 0.000004378 -0.000013134 0.000008694 0.000000174 -0.000006711 0.000003144 -0.000015022 -0.000000573 -0.000002018 0.000010146 0.000004103 -0.000008786 0.000005454 0.000004929 -0.000000340 -0.000002510 -0.000003866 -0.000003935 -0.000000123 0.000001077 -0.000000487 0.000006422 -0.000005230 -0.000000309 -0.000000269 -0.000010034 -0.000005455 -0.000005628 0.000000365 0.000003357 -0.000000914 -0.000006019 0.000007315 0.000002102 -0.000011012 0.000000418 0.000003819 -0.000006905 0.000002272 -0.000009576 -0.000001169 -0.000004028 0.000006311 -0.000000395 0.000000566 0.000005434 -0.000002041 0.000000514 0.000014538 -0.000006925 -0.000004240 0.000005949 0.000015210 0.000001812 0.000000684 0.000001637 -0.000001579 -0.000004284 0.000006564 -0.000000358 0.000001541 0.000005401 0.000009819 0.000004479 0.000002714 -0.000002397 -0.000007710 -0.000018384 0.000002111 -0.000005664 -0.000001806 -0.000002144 -0.000007414 -0.000004348 1118.7161000000003 AuxInfo=1/1/N:31,32;2;3;6;21;4;5;10;15;7;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.3,2-1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoO3O1O1OOOO1OOO1O1O1HHMoOO1O1O1OOO1O1HCOHH/rB:;;s1;;;s1s6;s2;s3;s5;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4s6;s2s3;s5;s3;s7;s1;s1s31;s31;s31;/rC:-.6564,-.5405,1.3402;-3.8392,.3975,-.3005;-1.2656,2.6251,.4054;1.4877,-1.7338,.1458;2.2663,1.8941,.2393;-1.7347,-2.269,-.9868;-1.2791,-.0584,-.6314;-5.4254,.4639,.3205;-1.2122,3.0653,-1.2312;1.4151,.3059,-1.0846;.2942,1.7264,.9;-3.3726,-1.3873,-.2046;1.9691,3.249,-.735;3.9057,1.2241,-.584;2.379,-.2171,1.2216;-3.9267,.9027,-1.9201;-2.267,-2.511,-2.5844;-1.9424,-3.7328,-.1379;1.4587,.3906,-2.0462;2.0614,-.1786,2.132;3.9942,-.3239,-1.6424;3.1674,-1.8109,-.9036;1.6749,-3.0665,1.1475;3.3607,-.0102,-3.2073;5.6471,-.7068,-1.8319;.1624,-2.2314,-1.172;-2.8933,1.7,.7604;2.877,2.5016,1.7052;-1.3502,4.0686,1.3049;-.4376,.1864,-1.0732;-1.0525,-2.1138,2.5675;-.327,-1.2257,3.2226;-.5859,-3.0541,2.2551;-2.1244,-2.1926,2.7992;/R:/0/N:31,3,2,21,5,6,4,9,29,8,16,24,25,10,13,28,17,18,15,23,32,27,11,14,12,22,26,7,1/E:(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,17.1,18.1,20.1,28.3 Gaussian 16 GINC-O0248 RABBANI15 Checking optimization ES64L-G16RevA.03 96 C1[X(CH5Mo6O21Pt)] UM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM06L/def2TZVP Freq 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 1118.7161000000003 AuxInfo=1/1/N:31,32;2;3;6;21;4;5;10;15;7;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.3,2-1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoO3O1O1OOOO1OOO1O1O1HHMoOO1O1O1OOO1O1HCOHH/rB:;;s1;;;s1s6;s2;s3;s5;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4s6;s2s3;s5;s3;s7;s1;s1s31;s31;s31;/rC:-.6564,-.5405,1.3402;-3.8392,.3975,-.3005;-1.2656,2.6251,.4054;1.4877,-1.7338,.1458;2.2663,1.8941,.2393;-1.7347,-2.269,-.9868;-1.2791,-.0584,-.6314;-5.4254,.4639,.3205;-1.2122,3.0653,-1.2312;1.4151,.3059,-1.0846;.2942,1.7264,.9;-3.3726,-1.3873,-.2046;1.9691,3.249,-.735;3.9057,1.2241,-.584;2.379,-.2171,1.2216;-3.9267,.9027,-1.9201;-2.267,-2.511,-2.5844;-1.9424,-3.7328,-.1379;1.4587,.3906,-2.0462;2.0614,-.1786,2.132;3.9942,-.3239,-1.6424;3.1674,-1.8109,-.9036;1.6749,-3.0665,1.1475;3.3607,-.0102,-3.2073;5.6471,-.7068,-1.8319;.1624,-2.2314,-1.172;-2.8933,1.7,.7604;2.877,2.5016,1.7052;-1.3502,4.0686,1.3049;-.4376,.1864,-1.0732;-1.0526,-2.1138,2.5675;-.327,-1.2257,3.2226;-.5859,-3.0541,2.2551;-2.1244,-2.1926,2.7992;/R:/0/N:31,3,2,21,5,6,4,9,29,8,16,24,25,10,13,28,17,18,15,23,32,27,11,14,12,22,26,7,1/E:(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,17.1,18.1,20.1,28.3 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 1 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 1.0078250 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 1 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 1.0000000 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 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 10 14 15 21 21 21 31 31 31 4 31 8 12 16 27 9 11 27 29 15 22 23 26 10 11 13 14 28 7 12 17 18 26 30 19 21 20 22 24 25 32 33 34 2.7291 2.0343 1.7047 1.8472 1.6988 1.9279 1.6956 1.8669 1.9056 1.7029 2.0621 1.9821 1.6777 1.9341 2.236 2.0865 1.6951 1.953 1.7003 2.2848 2.0179 1.7013 1.7048 1.9064 0.9814 0.9663 1.8774 0.965 1.855 1.7171 1.7072 1.3208 1.0952 1.0994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 8 8 8 12 12 16 9 9 9 11 11 27 1 1 1 1 15 15 15 22 22 23 10 10 10 10 11 11 11 13 13 14 7 7 7 7 12 12 12 17 17 18 6 5 3 2 5 4 14 14 14 22 22 24 4 4 2 1 1 1 32 32 33 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 11 12 14 15 21 21 21 21 21 21 22 26 27 31 31 31 31 31 31 31 12 16 27 16 27 27 11 27 29 27 29 29 15 22 23 26 22 23 26 23 26 26 11 13 14 28 13 14 28 14 28 28 12 17 18 26 17 18 26 18 26 26 30 19 5 6 21 20 22 24 25 24 25 25 21 6 3 32 33 34 33 34 34 94.5235 104.7014 106.7284 103.2821 110.4764 120.0165 110.4231 110.7523 109.4352 106.9366 115.5083 108.0375 105.7059 77.857 156.1417 100.0015 82.6672 86.4741 102.9757 147.2348 100.9887 102.1213 106.1964 76.7381 99.2493 80.0004 154.2908 94.6169 154.0658 95.4624 100.3181 105.8341 100.6301 71.2666 110.2469 141.0401 78.3238 99.9144 94.7754 146.798 107.8962 102.879 100.7539 110.0194 120.6444 131.8455 127.379 124.0608 112.2862 114.5469 110.2302 107.0485 110.18 107.2155 107.2779 123.8774 128.3691 130.1345 70.8654 114.1428 111.8689 118.9924 118.6337 114.4526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 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 31 31 31 31 4 4 4 8 16 27 8 12 16 9 27 29 9 11 29 1 22 23 26 1 15 23 26 1 15 22 23 11 13 14 28 10 13 14 28 10 11 13 28 12 17 18 26 7 17 18 26 7 12 17 18 5 5 5 14 24 25 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 14 14 14 21 21 21 4 4 4 4 31 31 31 12 12 12 27 27 27 11 11 11 27 27 27 15 15 15 15 22 22 22 22 26 26 26 26 10 10 10 10 11 11 11 11 14 14 14 14 7 7 7 7 12 12 12 12 26 26 26 26 21 21 21 22 22 22 15 22 23 26 32 33 34 6 6 6 3 3 3 5 5 5 2 2 2 20 20 20 20 21 21 21 21 6 6 6 6 19 19 19 19 3 3 3 3 21 21 21 21 30 30 30 30 2 2 2 2 4 4 4 4 22 24 25 4 4 4 -111.3554 -161.4118 -10.0946 95.1462 96.4238 -17.5741 -149.5406 171.1227 56.5643 -73.67 -159.2123 84.8415 -45.4162 31.7067 156.8102 -85.1022 39.6944 -86.0861 154.5364 47.6715 -150.4293 -49.9556 102.5334 -0.6402 -49.3125 -151.8571 98.733 -18.7258 -72.4388 -174.9997 79.6095 125.1222 32.5197 -66.4294 -160.1895 -91.5829 6.8493 -118.3863 113.2715 -9.66 16.8065 -107.3488 144.2088 -168.3179 -74.3791 117.9175 25.1975 25.1221 -83.0389 167.8354 49.8278 61.5404 37.7007 169.9161 -78.7203 -48.456 76.4682 -167.1665 37.1279 -87.8228 155.7442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00283 0.00314 0.00381 0.00396 0.00509 0.00593 0.00638 0.00679 0.01183 0.01413 0.01691 0.01736 0.01906 0.02354 0.02483 0.02872 0.02921 0.03426 0.03588 0.04273 0.04330 0.05248 0.05324 0.05665 0.06035 0.06508 0.06862 0.07208 0.07511 0.07884 0.08058 0.08174 0.08371 0.09046 0.09366 0.09570 0.09720 0.10593 0.10868 0.11662 0.11933 0.12468 0.12772 0.12850 0.13223 0.13381 0.13734 0.13958 0.14172 0.14355 0.14715 0.15281 0.15963 0.16256 0.16518 0.16602 0.16890 0.17024 0.17086 0.17897 0.18075 0.18611 0.19748 0.21172 0.23425 0.24764 0.25903 0.27203 0.28221 0.31303 0.31428 0.32815 0.34951 0.38804 0.40956 0.42851 0.43553 0.43945 0.44725 0.44906 0.45225 0.46011 0.50618 0.50708 0.51377 0.51700 0.52707 0.52991 0.54164 0.54316 0.61577 0.79952 0.92741 1.34486 1.57765 2.52478 Angle between quadratic step and forces= 68.88 degrees. 1 2 0.00042585 0.00000012 0.00000009 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 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 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 5.15716 3.84427 3.22149 3.49079 3.21018 3.64326 3.20428 3.52795 3.60100 3.21796 3.89680 3.74556 3.17040 3.65486 4.22534 3.94299 3.20332 3.69067 3.21304 4.31759 3.81325 3.21501 3.22168 3.60262 1.85463 1.82603 3.54769 1.82362 3.50539 3.24486 3.22605 2.49591 2.06966 2.07758 1.64975 1.82738 1.86276 1.80261 1.92818 2.09468 1.92725 1.93299 1.91000 1.86640 2.01600 1.88561 1.84492 1.35886 2.72519 1.74536 1.44282 1.50926 1.79726 2.56973 1.76259 1.78235 1.85348 1.33933 1.73223 1.39627 2.69288 1.65138 2.68895 1.66613 1.75088 1.84715 1.75633 1.24384 1.92417 2.46161 1.36701 1.74384 1.65414 2.56211 1.88314 1.79558 1.75849 1.92020 2.10564 2.30114 2.22318 2.16527 1.95976 1.99922 1.92388 1.86835 1.92300 1.87126 1.87235 2.16207 2.24046 2.27128 1.23683 1.99217 1.95248 2.07681 2.07055 1.99758 -1.94352 -2.81717 -0.17618 1.66061 1.68291 -0.30673 -2.60998 2.98666 0.98723 -1.28578 -2.77878 1.48076 -0.79266 0.55339 2.73685 -1.48531 0.69280 -1.50249 2.69717 0.83202 -2.62549 -0.87189 1.78955 -0.01117 -0.86066 -2.65041 1.72322 -0.32683 -1.26430 -3.05432 1.38945 2.18380 0.56758 -1.15941 -2.79583 -1.59842 0.11954 -2.06623 1.97696 -0.16860 0.29333 -1.87359 2.51692 -2.93770 -1.29816 2.05805 0.43978 0.43846 -1.44930 2.92928 0.86966 1.07408 0.65800 2.96560 -1.37393 -0.84572 1.33462 -2.91761 0.64800 -1.53280 2.71825 0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 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 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00000 -0.00003 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -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 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00002 0.00011 -0.00001 0.00007 0.00002 0.00001 -0.00002 -0.00001 -0.00008 0.00001 0.00002 0.00002 0.00025 -0.00020 0.00001 -0.00007 -0.00000 0.00050 -0.00016 -0.00000 -0.00001 -0.00004 -0.00000 -0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00011 -0.00002 -0.00015 0.00004 0.00010 0.00010 0.00002 -0.00006 -0.00001 0.00010 -0.00003 -0.00002 0.00008 0.00000 0.00001 -0.00004 -0.00005 0.00016 -0.00015 0.00004 -0.00006 0.00004 -0.00003 0.00016 -0.00013 -0.00010 0.00005 -0.00014 0.00011 0.00004 -0.00004 -0.00002 -0.00006 -0.00023 0.00025 -0.00008 0.00004 0.00010 -0.00017 -0.00001 0.00001 0.00007 0.00001 0.00044 0.00035 -0.00001 0.00005 0.00004 0.00008 0.00003 -0.00006 -0.00002 -0.00004 -0.00001 -0.00001 0.00012 -0.00006 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00014 -0.00020 0.00003 0.00007 -0.00008 -0.00006 -0.00003 0.00005 0.00012 -0.00017 0.00005 0.00025 -0.00001 -0.00000 0.00000 0.00002 0.00053 0.00048 0.00048 -0.00000 -0.00002 0.00000 0.00025 0.00012 0.00005 -0.00010 -0.00014 -0.00016 -0.00043 -0.00014 -0.00017 -0.00005 -0.00006 -0.00006 0.00024 -0.00068 -0.00053 -0.00054 -0.00054 -0.00009 -0.00022 -0.00023 -0.00020 -0.00012 -0.00002 -0.00003 -0.00000 -0.00012 0.00015 0.00013 -0.00002 0.00009 0.00001 -0.00016 -0.00015 0.00010 0.00016 0.00014 -0.00006 -0.00016 -0.00011 -0.00003 -0.00000 -0.00002 0.00011 -0.00001 0.00007 0.00002 0.00001 -0.00002 -0.00001 -0.00008 0.00001 0.00002 0.00002 0.00025 -0.00020 0.00001 -0.00007 -0.00000 0.00050 -0.00016 -0.00000 -0.00001 -0.00004 -0.00000 -0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00011 -0.00002 -0.00015 0.00004 0.00010 0.00010 0.00002 -0.00006 -0.00001 0.00010 -0.00003 -0.00002 0.00008 0.00000 0.00001 -0.00004 -0.00005 0.00016 -0.00015 0.00004 -0.00006 0.00004 -0.00003 0.00016 -0.00013 -0.00010 0.00005 -0.00014 0.00011 0.00004 -0.00004 -0.00002 -0.00006 -0.00023 0.00025 -0.00008 0.00004 0.00010 -0.00017 -0.00001 0.00001 0.00007 0.00001 0.00044 0.00035 -0.00001 0.00005 0.00004 0.00009 0.00003 -0.00006 -0.00002 -0.00004 -0.00001 -0.00001 0.00012 -0.00006 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00002 -0.00014 -0.00020 0.00003 0.00007 -0.00008 -0.00006 -0.00003 0.00005 0.00012 -0.00017 0.00005 0.00025 -0.00001 -0.00000 0.00000 0.00002 0.00053 0.00048 0.00048 -0.00000 -0.00002 0.00000 0.00025 0.00012 0.00005 -0.00010 -0.00014 -0.00016 -0.00043 -0.00014 -0.00017 -0.00005 -0.00006 -0.00006 0.00024 -0.00068 -0.00053 -0.00054 -0.00054 -0.00009 -0.00022 -0.00023 -0.00020 -0.00012 -0.00002 -0.00003 -0.00000 -0.00012 0.00015 0.00013 -0.00002 0.00009 0.00001 -0.00016 -0.00015 0.00010 0.00016 0.00014 -0.00006 -0.00016 -0.00011 5.15713 3.84426 3.22146 3.49090 3.21018 3.64333 3.20430 3.52795 3.60098 3.21795 3.89672 3.74556 3.17043 3.65488 4.22559 3.94279 3.20333 3.69060 3.21304 4.31809 3.81309 3.21501 3.22167 3.60258 1.85463 1.82602 3.54775 1.82361 3.50541 3.24486 3.22605 2.49588 2.06967 2.07760 1.64977 1.82727 1.86274 1.80246 1.92822 2.09479 1.92734 1.93301 1.90994 1.86639 2.01610 1.88558 1.84490 1.35894 2.72519 1.74536 1.44277 1.50921 1.79742 2.56958 1.76262 1.78229 1.85352 1.33931 1.73239 1.39615 2.69279 1.65143 2.68882 1.66624 1.75092 1.84712 1.75631 1.24378 1.92394 2.46186 1.36693 1.74387 1.65424 2.56194 1.88313 1.79559 1.75855 1.92021 2.10609 2.30149 2.22317 2.16531 1.95981 1.99931 1.92391 1.86829 1.92299 1.87122 1.87234 2.16206 2.24058 2.27121 1.23682 1.99221 1.95245 2.07680 2.07059 1.99756 -1.94366 -2.81736 -0.17615 1.66068 1.68283 -0.30679 -2.61001 2.98671 0.98735 -1.28595 -2.77873 1.48102 -0.79267 0.55338 2.73686 -1.48530 0.69333 -1.50200 2.69765 0.83202 -2.62551 -0.87189 1.78980 -0.01105 -0.86061 -2.65051 1.72308 -0.32699 -1.26473 -3.05446 1.38928 2.18375 0.56752 -1.15947 -2.79559 -1.59910 0.11902 -2.06677 1.97642 -0.16869 0.29311 -1.87382 2.51672 -2.93782 -1.29818 2.05802 0.43977 0.43835 -1.44916 2.92941 0.86964 1.07418 0.65801 2.96544 -1.37408 -0.84562 1.33478 -2.91747 0.64794 -1.53295 2.71814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.002429 0.000426 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.536196e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1144 A 992 A 992 1645 1144 142 141 4999.1825439903 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 3.701665 0.000000 3.356475 3.476241 0.000000 2.729051 5.754756 5.162147 0.000000 3.959943 6.309406 3.610595 3.711619 0.000000 3.092795 3.465550 5.109809 3.457236 5.902674 0.000000 2.123127 2.621387 2.876934 3.326521 4.140075 2.284770 0.000000 4.979191 1.704738 4.688527 7.256111 7.823985 4.774852 4.286160 0.000000 4.463502 3.858093 1.695631 5.675945 3.953978 5.365364 3.181512 5.189098 0.000000 3.299561 5.313265 3.845118 2.383124 2.235955 4.069422 2.756190 6.985106 3.812911 0.000000 2.497254 4.504753 1.866909 3.737104 2.086540 4.862019 2.829544 5.885948 2.933228 2.685635 0.000000 3.237502 1.847246 4.572831 4.885161 6.539199 2.017885 2.516075 2.813682 5.054374 5.153898 4.935662 0.000000 5.055687 6.485116 3.486112 5.082900 1.695124 6.650530 4.636906 7.971830 3.224978 3.015187 2.792221 7.092963 0.000000 5.256370 7.794114 5.448340 3.889573 1.953018 6.646657 5.341324 9.405679 5.477398 2.701341 3.936660 7.741913 2.806006 0.000000 3.054902 6.431259 4.693332 2.062099 2.331181 5.099947 4.103734 7.885756 5.448554 2.553636 2.868249 6.040230 4.001234 2.769086 0.000000 4.838070 1.698756 3.931393 6.366588 6.633121 3.966757 3.097400 2.731118 3.538348 5.439503 5.142673 2.914376 6.455213 7.952039 7.133392 0.000000 4.677612 4.018381 6.026727 4.706955 6.923024 1.701311 3.287099 5.221531 5.834281 4.872547 6.054454 2.854559 7.385306 7.487011 6.429077 3.853442 0.000000 3.745633 4.547891 6.416861 3.980213 7.036829 1.704840 3.766206 5.472974 6.924053 5.336648 5.990217 2.747933 8.025104 7.679259 5.734412 5.347955 2.753820 0.000000 4.099814 5.578141 4.292460 3.052624 2.852325 4.288754 3.114285 7.279984 3.866758 0.966293 3.438040 5.467509 3.185961 2.969960 3.448817 5.411142 4.752880 5.675536 0.000000 2.853839 6.408351 4.680946 2.587051 2.814326 5.339164 4.337081 7.729654 5.705336 3.316490 2.875776 6.037322 4.469555 3.570118 0.965018 7.310662 6.813216 5.815117 4.259642 0.000000 5.529164 7.980252 6.368377 3.386501 3.383162 6.085527 5.375935 9.654225 6.225956 2.712924 4.935332 7.580776 4.206010 1.877359 3.289795 8.020119 6.698788 7.009159 2.665036 4.243018 0.000000 4.611959 7.371138 6.406519 1.982064 3.980575 4.924122 4.787131 8.972737 6.562455 2.753979 4.901083 6.590853 5.202667 3.139887 2.770940 7.663075 5.731311 5.512725 3.011978 3.619708 1.854973 0.000000 3.442785 6.670929 6.449147 1.677705 5.077568 4.100759 4.575916 7.972573 7.182783 4.052503 4.993934 5.488614 6.596684 5.136559 2.936079 7.519413 5.456583 3.896312 4.711479 3.075455 4.548096 2.830369 0.000000 6.090837 7.775271 6.434244 4.209731 4.086893 5.999625 5.307087 9.479804 5.854506 2.896770 5.411902 7.499967 4.321094 2.949975 4.541040 7.456299 6.189733 7.169504 2.264167 5.497673 1.717108 2.930354 5.580949 0.000000 7.058617 9.672364 7.993274 4.718762 4.741719 7.592414 7.059275 11.340367 7.851045 4.415193 6.483564 9.190501 5.511762 2.884113 4.499313 9.708479 8.151909 8.344277 4.335032 5.371092 1.707154 2.868761 5.497610 2.757553 0.000000 3.137039 4.866525 5.302144 1.934068 4.841211 1.906423 2.663003 6.380870 5.472432 2.830992 4.469285 3.760869 5.787061 5.128260 3.834091 5.205944 2.823965 2.784568 3.052776 4.328610 4.306167 3.046161 2.892310 4.393761 5.730780 0.000000 3.218659 1.927931 1.905567 5.600133 5.189476 4.488628 2.763156 2.851880 2.942211 4.889739 3.190701 3.269920 5.317737 6.946988 5.628968 2.981336 5.414113 5.588059 5.341477 5.473577 7.570199 7.199140 6.613451 7.601321 9.243960 5.341069 0.000000 4.676778 7.318336 4.343489 4.722318 1.700268 7.160466 5.411727 8.660265 5.065722 3.839423 2.814247 7.604477 2.708722 2.816079 2.805876 7.873296 8.365837 8.092680 4.532139 2.833892 4.520817 5.048527 5.723606 5.538517 5.520684 6.168337 5.901836 0.000000 4.661113 4.716948 1.702869 6.562335 4.352362 6.750102 4.559244 5.529053 2.730792 5.245380 2.890304 6.011247 3.981216 6.267643 5.681616 5.202045 7.697910 7.955733 5.713739 5.510189 7.519520 7.736569 7.751460 7.693423 9.033567 6.936287 2.878846 4.526034 0.000000 2.529975 3.494666 2.969704 2.979845 3.456820 2.778246 0.981427 5.186320 2.985476 1.856540 2.607773 3.441651 3.909767 4.492293 3.655392 3.661132 3.592556 4.301069 2.141133 4.080631 4.497290 4.124815 4.469371 4.361225 6.196504 2.493044 3.418107 4.905696 4.643190 0.000000 2.034298 4.722005 5.213156 3.530127 5.700713 3.622428 3.809041 5.551144 6.424827 5.028080 4.397904 3.687119 6.985435 6.757072 4.145459 6.123512 5.307984 3.276001 5.819307 3.692080 6.811553 5.472467 3.219138 7.566353 8.137541 3.933668 4.604233 6.122654 6.317001 4.350091 0.000000 2.030119 5.232896 4.862741 3.608054 5.035683 4.559505 4.137973 6.105021 6.247618 4.892084 3.807288 4.587809 6.399795 6.197376 3.513392 6.628341 6.256006 4.493174 5.793214 2.826693 6.569228 5.438614 3.420824 7.511317 7.842636 4.534736 4.605257 5.143997 5.723114 4.523276 1.320781 0.000000 2.675897 5.387851 6.011408 3.239223 6.056671 3.527913 4.217457 6.288083 7.070654 5.142710 5.046246 4.073615 7.429573 6.821949 4.231793 6.652000 5.151949 2.833295 5.877771 3.910507 6.604789 5.060676 2.517586 7.394548 7.814379 3.603120 5.491816 6.569646 7.226337 4.647649 1.095216 2.084759 0.000000 2.648245 4.388379 5.447777 4.505358 6.521671 3.806794 4.127806 4.908984 6.687471 5.818444 4.981525 3.351107 7.671927 7.712484 5.164533 5.924602 5.394978 3.321485 6.556655 4.692786 7.788326 6.469878 4.233930 8.421835 9.167924 4.582764 4.461023 6.945957 6.483444 4.847731 1.099407 2.084430 1.845274 0.000000 CH5Mo6O21Pt(2-,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 1118.7161000000003 AuxInfo=1/1/N:31,32;2;3;6;21;4;5;10;15;7;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.3,2-1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:34nPtMoMoMoMoMoO3O1O1OOOO1OOO1O1O1HHMoOO1O1O1OOO1O1HCOHH/rB:;;s1;;;s1s6;s2;s3;s5;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4s6;s2s3;s5;s3;s7;s1;s1s31;s31;s31;/rC:-.8347,-.3014,1.3286;-3.7763,.3638,-.8176;-1.2805,2.6855,-.136;1.4248,-1.6485,.6022;2.2345,1.9566,.2505;-1.6389,-2.3641,-.831;-1.2013,-.1229,-.755;-5.4263,.5139,-.4162;-1.0184,2.8763,-1.8004;1.5329,.1838,-.9177;.1936,1.8791,.6776;-3.3492,-1.3841,-.3994;2.0788,3.1491,-.9441;3.9543,1.1798,-.2527;2.1961,.0167,1.5427;-3.6553,.6207,-2.4925;-1.972,-2.8451,-2.4285;-1.9701,-3.6857,.1939;1.6968,.1241,-1.8681;1.7685,.1891,2.3904;4.1527,-.5086,-1.0493;3.2206,-1.8728,-.2061;1.4683,-2.8155,1.8068;3.7226,-.4358,-2.7101;5.811,-.9067,-.972;.2668,-2.3446,-.7817;-2.952,1.8153,.147;2.6667,2.7797,1.6741;-1.4567,4.2468,.5206;-.3082,.0576,-1.1198;-1.4013,-1.6757,2.7175;-.7507,-.6957,3.3183;-.9121,-2.6496,2.6095;-2.4945,-1.7246,2.8229;/R:/0/N:31,3,2,21,5,6,4,9,29,8,16,24,25,10,13,28,17,18,15,23,32,27,11,14,12,22,26,7,1/E:(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:8.1,9.1,10.1,11.1,12.1,13.1,15.1,16.1,17.1,18.1,20.1,28.3 0.1008838 0.0588480 0.0476684 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= 1114 1113 1114 1114 1114 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -2151.57796740392 -2151.57796740345 0.000000000468 -2151.57796740390 -0.000000000448 -2151.57796740 3 0.7552 1.796746659798e+03 -1.497678491124e+04 6.029277740043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761291066 LenY= 14759981186 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. 0.7552 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: UHF open 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. 10371 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= 690000000 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= 2.41D-13 1.00D-09 XBig12= 2.22D+03 1.29D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.41D-13 1.00D-09 XBig12= 2.63D+03 3.82D+00. 102 vectors produced by pass 2 Test12= 2.41D-13 1.00D-09 XBig12= 5.48D+01 4.19D-01. 102 vectors produced by pass 3 Test12= 2.41D-13 1.00D-09 XBig12= 1.79D+00 4.91D-02. 102 vectors produced by pass 4 Test12= 2.41D-13 1.00D-09 XBig12= 4.09D-02 9.79D-03. 102 vectors produced by pass 5 Test12= 2.41D-13 1.00D-09 XBig12= 5.57D-04 9.58D-04. 102 vectors produced by pass 6 Test12= 2.41D-13 1.00D-09 XBig12= 5.68D-06 1.11D-04. 95 vectors produced by pass 7 Test12= 2.41D-13 1.00D-09 XBig12= 4.82D-08 7.92D-06. 35 vectors produced by pass 8 Test12= 2.41D-13 1.00D-09 XBig12= 3.91D-10 7.40D-07. 13 vectors produced by pass 9 Test12= 2.41D-13 1.00D-09 XBig12= 3.84D-12 7.17D-08. 3 vectors produced by pass 10 Test12= 2.41D-13 1.00D-09 XBig12= 8.10D-14 1.11D-08. 1 vectors produced by pass 11 Test12= 2.41D-13 1.00D-09 XBig12= 1.01D-15 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 861 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 366.66 Bohr**3. 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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 20.1813 28.6660 41.3918 44.9761 54.6575 67.3459 72.4515 76.0889 80.7873 88.2791 91.5258 98.3711 101.7197 103.6788 113.6192 120.3214 129.8783 132.6261 144.9625 162.0773 164.7886 168.6940 174.8564 177.1599 184.6737 192.6849 194.4537 194.8584 201.4323 207.6725 211.4982 215.7944 220.9264 231.9870 241.7696 258.6040 283.4022 291.5833 297.5963 302.9556 306.3199 311.6477 322.5755 331.1278 333.7736 342.9367 352.3283 356.5426 358.5398 367.7047 370.0487 381.1907 407.6475 420.0285 447.2045 460.3946 472.1194 483.0910 489.7589 507.5046 517.7695 524.2913 531.1819 581.0691 621.8037 640.2029 694.5889 718.6880 751.4782 763.3688 785.7363 788.5227 797.0060 849.9162 933.3759 937.6440 943.7886 954.0737 956.3821 964.6236 967.4612 972.5973 983.4044 987.0821 992.6851 995.5093 1019.9629 1092.1678 1168.7826 1269.7862 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0.087588 0.201679 48 0.121798e+01 0.085639 0.197190 49 0.121543e+01 0.084732 0.195102 50 0.120421e+01 0.080703 0.185825 51 0.120145e+01 0.079706 0.183530 52 0.118891e+01 0.075150 0.173040 53 0.116259e+01 0.065426 0.150650 54 0.115173e+01 0.061350 0.141264 55 0.113064e+01 0.053326 0.122787 56 0.112161e+01 0.049841 0.114763 57 0.111415e+01 0.046945 0.108096 58 0.110763e+01 0.044396 0.102226 59 0.110387e+01 0.042919 0.098824 60 0.109454e+01 0.039232 0.090335 61 0.108956e+01 0.037252 0.085777 62 0.108655e+01 0.036049 0.083006 63 0.108348e+01 0.034821 0.080179 64 0.106447e+01 0.027133 0.062476 0.200000e+01 0.301030 0.693147 0.150362e+10 9.177137 21.131139 0.515912e+08 7.712576 17.758862 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6287 -1.1785 5.0232 5.4106 -411.6134 -360.0050 -322.9134 0.3045 -4.2681 -4.3317 -46.7695 4.8389 41.9305 0.3045 -4.2681 -4.3317 -136.8478 -66.6788 112.1738 4.9744 13.3871 136.3005 -22.5279 0.3378 27.1536 -3.1372 -15374.5661 -7332.2766 -3241.9766 297.6942 105.7539 -108.8144 -42.8961 -70.2599 -23.3340 -3386.0618 -2779.6564 -1704.5997 -93.2690 -86.6908 -4.8599 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -2151.5779674 0.755191 0. 0.750024 2.35E-9 7.344E-6 0.132871 0.1703774 -34.5320324,5.1706548,29.3613776,-0.7334711,5.0174333,-7.1464068 C01 [X(C1H5Mo6O21Pt1)] -0.3916997 -0.761526 1.9488331 -0.2115316 0.2843462 0.2724901 0.2199307 0.2821725 -0.4216401 0.385793 -0.2339783 0.1825287 3.1481104 -0.1575361 -0.0182219 -0.5064286 2.5961316 0.1166718 0.3312158 0.1842005 1.7189934 2.7743522 -0.1271508 0.174715 -0.4718012 2.8901606 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