Gaussian 16 GINC-O0027 RABBANI15 Checking optimization ES64L-G16RevA.03 11-Dec-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 33 33 141 141 986 (5D, 7F) def2TZVP 93 93 C1[X(CH4Mo6O21Pt)] C1[X(CH4Mo6O21Pt)] RM06L def2TZVP FOpt #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1118.7161000000003 -2 1 AuxInfo=1/1/N:31,32;2;5;6;21;3;4;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.1;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:33nPtMoMoMoMoMoOO1O1OOOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HC2OH/rB:;;s1;;s1;s3;s2;s3;s1;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1;s31;s32;/rC:.374,-.8,.755;-4.349,-.303,-.724;-2.288,1.635,1.127;2.678,-1.936,.024;.749,2.722,-.494;-1.319,-1.924,-.783;-1.977,.469,-.641;-5.916,-.905,-.428;-2.746,3.256,1.333;1.686,-.049,-.957;-.368,1.959,.792;-3.234,-1.827,-.574;.173,2.207,-2.027;2.54,2.414,-.173;2.588,-.028,1.27;-4.391,.377,-2.285;-.756,-1.561,-2.345;-1.031,-3.569,-.485;1.353,-.234,-1.846;2.976,-.171,2.139;3.815,.936,-.487;4.182,-.99,-.595;3.154,-2.926,1.328;4.247,1.349,-2.078;5.094,1.459,.503;2.174,-2.967,-1.233;-4.069,.95,.637;.54,4.41,-.423;-2.143,.889,2.647;-1.428,.89,-1.324;-.273,-1.678,2.398;.35,-1.571,3.422;-.155,-1.051,4.051;/R:/0/N:31,5,21,2,6,3,4,32,13,28,24,25,8,16,17,18,7,9,29,15,23,26,10,14,12,11,27,22,1/E:(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:1.2,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,18.1,19.1,21.1,22.1 g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.34511633/Gau-31748.inp" -scrdir="/tmp/slurmtmp.34511633/" 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 33 195 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 1 194.9648000 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 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 -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 R36 R37 R38 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 7 10 10 10 14 15 15 21 21 21 31 32 4 6 10 15 31 8 12 16 27 7 9 11 27 29 10 15 22 23 26 11 13 14 28 12 17 18 30 15 19 21 21 20 21 22 24 25 32 33 2.6708 2.5485 2.2839 2.4006 1.972 1.7046 1.8943 1.7032 1.871 2.1406 1.697 1.9758 1.9701 1.6994 2.3467 2.2806 1.8815 1.705 1.7021 1.8665 1.7167 1.8454 1.7024 1.9288 1.6996 1.6964 0.9722 2.4028 0.9672 2.3924 1.977 0.9624 2.3499 1.9636 1.6996 1.6998 1.2034 0.9597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 4 6 6 6 10 15 8 8 8 12 12 16 7 7 7 7 9 9 9 11 11 27 1 1 1 10 10 10 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 12 12 17 3 1 1 4 4 19 3 2 5 1 1 4 4 20 10 10 10 10 14 14 14 14 15 15 15 22 22 24 4 2 1 31 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 10 10 10 10 10 11 12 14 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 27 31 32 6 31 10 15 31 31 31 12 16 27 16 27 27 9 11 27 29 11 27 29 27 29 29 22 23 26 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 12 17 18 17 18 18 30 19 21 19 21 21 5 6 21 20 21 20 21 21 14 22 24 25 15 22 24 25 22 24 25 24 25 25 21 3 32 33 102.7268 108.765 94.2591 152.1227 95.0762 163.6147 105.4873 104.0771 106.1103 104.3457 114.0978 113.1472 113.7657 131.2835 78.936 74.7233 119.1593 97.2506 96.796 109.4978 153.2976 98.0899 98.4511 124.4551 106.1692 101.7903 78.234 154.7703 93.0484 77.9154 94.528 153.9715 108.6864 107.3549 107.2037 106.9681 113.1248 107.6461 115.5242 107.0683 106.1042 124.8879 103.9088 102.0569 114.6914 101.4368 108.199 115.2407 115.3609 119.9549 112.0844 82.6903 124.4518 139.9458 128.0449 136.305 121.182 116.9419 110.6781 85.0723 121.7085 76.4143 75.6224 98.1832 155.5966 81.4421 149.601 97.5237 99.3652 74.7126 158.8057 94.7976 98.0105 101.1387 106.2117 109.0055 123.3023 119.9675 109.479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 A82 A83 15 10 15 10 10 15 10 15 19 20 19 20 2 23 2 23 -1 -1 -2 -2 181.3995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.7445 191.1603 179.5672 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 6 31 31 31 4 4 4 10 10 10 15 15 15 31 31 31 6 6 31 31 6 6 31 31 4 6 10 15 8 16 27 8 12 16 9 11 27 29 7 9 27 29 7 9 11 29 22 22 23 23 26 26 22 22 23 23 26 26 1 10 15 23 26 13 14 28 11 13 28 1 17 18 1 1 1 1 4 4 4 4 19 19 19 19 5 5 5 5 5 1 1 1 1 4 4 4 4 20 20 20 20 10 14 15 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 31 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 15 15 15 15 31 31 31 31 12 12 12 27 27 27 7 7 7 7 11 11 11 11 27 27 27 27 10 10 10 10 10 10 15 15 15 15 15 15 22 22 22 22 22 11 11 11 14 14 14 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 32 22 23 26 22 23 26 12 17 18 12 17 18 12 17 18 12 17 18 19 21 19 21 20 21 20 21 32 32 32 32 6 6 6 3 3 3 30 30 30 30 5 5 5 5 2 2 2 2 19 21 19 21 19 21 20 21 20 21 20 21 21 21 21 21 21 3 3 3 21 21 21 2 2 2 14 22 24 25 14 22 24 25 14 22 24 25 10 15 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 4 4 4 4 4 33 122.2829 -110.5965 1.4346 -137.7819 -10.6614 101.3698 167.6218 -58.166 54.2857 -136.417 -2.2048 110.2468 -165.0971 -30.885 81.5667 57.0641 -168.7237 -56.272 3.3517 -171.3535 127.9487 -46.7564 -136.3719 39.0013 -0.3018 175.0713 65.7751 171.0687 46.5685 10.0751 179.9605 64.7751 -67.3952 163.0693 50.5888 -81.7439 47.7163 -42.2521 133.3249 -135.4108 63.0261 -67.7286 53.4966 -178.7016 7.5968 138.6108 17.2933 -110.4407 99.2398 -25.0557 -151.7503 83.9543 -7.8596 -132.1551 -97.754 24.3416 10.4089 132.5045 157.369 -80.5355 4.0056 32.7719 -31.3161 -122.0504 122.303 -43.3972 -171.7254 71.3795 81.4742 -42.2758 -160.7263 65.4386 -64.5868 179.0715 -81.3675 86.5886 -177.1839 1.3098 -143.7445 24.2116 120.4391 -61.0672 104.4365 -87.6075 8.6201 -172.8862 -10.9512 -72.9199 -34.4946 85.6981 -166.4115 73.331 -87.6414 -15.4179 172.1033 137.3721 -23.6003 48.6232 -123.8556 -111.322 87.7056 159.9291 -12.5497 -32.4529 -8.8234 30.7539 -128.9017 122.7339 112.3736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1138 A 986 A 1637 1138 4884.6111582068 33 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 66 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00092 0.00160 0.00297 0.00425 0.00535 0.00568 0.00703 0.00871 0.00964 0.01155 0.01348 0.01439 0.01611 0.02131 0.02317 0.02628 0.02845 0.03137 0.03502 0.03912 0.04026 0.04555 0.04978 0.05391 0.05834 0.06713 0.06990 0.07152 0.07509 0.08061 0.08376 0.08790 0.09205 0.09973 0.10467 0.10996 0.11554 0.11947 0.12629 0.13495 0.14150 0.14817 0.15227 0.15517 0.15837 0.15976 0.16330 0.16897 0.17142 0.17233 0.17997 0.18309 0.18780 0.18946 0.19270 0.19758 0.20091 0.20321 0.20706 0.21022 0.21324 0.21941 0.22812 0.23176 0.23258 0.24312 0.25787 0.26231 0.26250 0.27786 0.28868 0.31439 0.34289 0.39492 0.43378 0.45271 0.45338 0.45575 0.45799 0.45829 0.45949 0.46016 0.46173 0.46429 0.46515 0.48956 0.53196 0.53992 0.55078 0.55850 0.81019 0.86467 -4.70764191e-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 R35 R36 R37 R38 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 5.07895 5.07579 4.20115 4.44964 3.52912 3.22848 3.55716 3.22188 3.54962 4.00337 3.20954 3.71728 3.74500 3.21721 4.34450 4.35631 3.54451 3.22403 3.22179 3.48953 3.23167 3.48758 3.22861 3.68293 3.25574 3.21897 1.83588 4.46594 1.81619 4.52532 3.71224 1.81731 4.38327 3.73842 3.21307 3.20933 2.46166 1.83696 2.31849 2.08079 2.12042 3.02222 0.93086 2.93814 2.17087 1.79840 1.85668 1.79520 1.95622 2.05513 1.97299 2.14197 1.42125 1.27920 2.23529 1.70985 1.71045 1.90137 2.69772 1.69742 1.67755 2.13820 1.82738 1.82037 1.37597 2.66323 1.64850 1.34157 1.63802 2.70282 1.90725 1.88675 1.86730 1.86691 1.96641 1.90505 1.95676 1.88675 1.88023 2.28265 1.54244 1.91748 1.88840 1.85826 1.94000 2.08885 2.03104 2.08447 2.04991 1.46553 2.16371 2.71678 2.17231 2.58520 2.03847 2.04464 2.01733 1.49298 2.19819 1.40126 1.30222 1.64902 2.77533 1.39544 2.63088 1.71873 1.72695 1.30322 2.69783 1.72714 1.71464 1.73074 1.85563 1.90457 2.14901 2.24996 1.91432 3.13016 3.03671 3.20686 3.24366 2.46072 -1.64279 0.31629 -2.67898 -0.49931 1.45977 2.54096 -1.77280 0.18090 -2.53197 -0.56254 1.39115 -0.44119 1.52823 -2.80126 0.83005 2.79948 -1.53001 -0.17890 2.87091 0.87227 -2.36110 1.08575 -1.99386 -0.10503 3.09854 0.75831 2.91731 1.74216 -0.36259 -2.48182 1.81210 -0.52127 -2.92298 1.39787 -0.92816 1.31674 -0.32391 2.86741 -1.93892 -0.11360 -2.24414 -0.00253 2.11259 -0.44080 1.68601 -0.55550 -2.67444 1.76127 -0.42616 -2.59305 1.50270 -0.11664 -2.30408 -1.79741 0.43640 0.10341 2.33723 2.65830 -1.39106 0.03069 0.55470 -0.55031 -2.11257 2.14423 0.14684 -2.01104 2.18423 1.22150 -0.88570 -2.95946 0.23999 -1.57750 2.61899 -1.30601 1.57066 -3.01382 0.25906 -2.46644 0.41023 2.10894 -0.90137 1.73641 -1.67010 0.02860 -2.98170 0.33076 -0.73648 -0.21195 1.95623 -2.43985 1.32815 -1.55681 -0.21859 3.03129 2.46834 -0.41662 0.92160 -2.11171 -1.74510 1.65313 2.99135 -0.04196 -0.54045 0.01578 0.55250 -2.15329 2.24289 3.02602 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00007 0.00004 0.00012 0.00002 0.00000 0.00002 -0.00001 0.00010 0.00007 0.00015 0.00009 -0.00011 -0.00009 -0.00017 -0.00011 -0.00006 -0.00003 -0.00011 -0.00008 -0.00003 -0.00001 0.00014 -0.00005 0.00014 -0.00005 0.00016 -0.00002 0.00011 0.00006 0.00006 0.00009 0.00010 -0.00004 -0.00010 -0.00006 -0.00017 -0.00024 -0.00021 -0.00007 -0.00007 -0.00007 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00000 0.00004 -0.00002 0.00003 -0.00001 0.00003 0.00016 0.00016 0.00024 0.00018 0.00018 0.00008 0.00011 0.00010 0.00008 0.00002 0.00005 0.00004 0.00001 -0.00019 -0.00016 -0.00017 -0.00020 -0.00005 -0.00013 -0.00005 -0.00007 -0.00007 -0.00009 -0.00017 -0.00000 0.00010 -0.00015 0.00000 -0.00000 -0.00001 -0.00001 0.00004 0.00014 0.00000 0.00001 -0.00011 -0.00001 -0.00015 0.00031 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00010 -0.00000 0.00024 0.00000 0.00000 -0.00006 -0.00009 0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00007 -0.00004 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-0.00002 0.00009 -0.00004 0.00009 -0.00059 -0.00072 -0.00089 -0.00070 0.00001 0.00014 0.00032 0.00013 0.00022 0.00007 0.00015 0.00000 0.00025 0.00009 -0.00004 -0.00003 -0.00003 -0.00002 0.00008 0.00009 -0.00017 -0.00003 0.00001 0.00013 0.00014 0.00050 0.00046 0.00047 -0.00049 -0.00053 -0.00051 -0.00040 -0.00035 -0.00033 -0.00017 -0.00006 -0.00011 -0.00012 -0.00015 -0.00005 -0.00009 -0.00011 -0.00040 -0.00029 -0.00034 -0.00035 0.00054 0.00059 0.00080 0.00060 0.00060 0.00006 0.00017 0.00015 0.00011 -0.00008 0.00003 0.00001 -0.00004 -0.00017 -0.00007 -0.00009 -0.00013 0.00007 -0.00020 0.00002 0.00001 0.00001 0.00025 5.07878 5.07579 4.20125 4.44949 3.52913 3.22848 3.55716 3.22186 3.54966 4.00351 3.20954 3.71728 3.74488 3.21720 4.34435 4.35662 3.54453 3.22403 3.22178 3.48952 3.23167 3.48760 3.22861 3.68292 3.25573 3.21897 1.83588 4.46584 1.81619 4.52556 3.71224 1.81732 4.38321 3.73833 3.21308 3.20933 2.46165 1.83696 2.31852 2.08071 2.12038 3.02211 0.93089 2.93802 2.17095 1.79837 1.85669 1.79514 1.95619 2.05526 1.97296 2.14210 1.42119 1.27919 2.23519 1.70980 1.71047 1.90134 2.69766 1.69745 1.67763 2.13819 1.82718 1.82059 1.37598 2.66308 1.64865 1.34149 1.63793 2.70296 1.90724 1.88676 1.86730 1.86689 1.96651 1.90501 1.95675 1.88675 1.88019 2.28263 1.54244 1.91754 1.88838 1.85826 1.93998 2.08882 2.03099 2.08441 2.05008 1.46555 2.16380 2.71680 2.17220 2.58512 2.03830 2.04479 2.01726 1.49297 2.19823 1.40123 1.30216 1.64908 2.77528 1.39545 2.63086 1.71868 1.72699 1.30325 2.69784 1.72713 1.71462 1.73080 1.85562 1.90466 2.14900 2.24991 1.91433 3.12997 3.03656 3.20661 3.24374 2.46080 -1.64292 0.31616 -2.67891 -0.49945 1.45963 2.54109 -1.77271 0.18097 -2.53189 -0.56250 1.39118 -0.44226 1.52713 -2.80238 0.83029 2.79967 -1.52984 -0.17876 2.87085 0.87261 -2.36096 1.08692 -1.99291 -0.10504 3.09831 0.75792 2.91700 1.74156 -0.36311 -2.48144 1.81250 -0.52092 -2.92308 1.39778 -0.92830 1.31672 -0.32382 2.86737 -1.93883 -0.11420 -2.24486 -0.00342 2.11189 -0.44079 1.68615 -0.55517 -2.67431 1.76150 -0.42609 -2.59290 1.50270 -0.11640 -2.30398 -1.79745 0.43637 0.10338 2.33721 2.65838 -1.39098 0.03052 0.55467 -0.55030 -2.11244 2.14437 0.14735 -2.01058 2.18470 1.22100 -0.88623 -2.95997 0.23960 -1.57786 2.61866 -1.30618 1.57060 -3.01393 0.25894 -2.46660 0.41018 2.10884 -0.90148 1.73601 -1.67040 0.02826 -2.98206 0.33130 -0.73589 -0.21115 1.95684 -2.43925 1.32821 -1.55664 -0.21844 3.03140 2.46826 -0.41660 0.92160 -2.11174 -1.74527 1.65306 2.99126 -0.04209 -0.54038 0.01558 0.55252 -2.15328 2.24290 3.02627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001339 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.295320e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 7 10 10 10 14 15 15 21 21 21 31 32 4 6 10 15 31 8 12 16 27 7 9 11 27 29 10 15 22 23 26 11 13 14 28 12 17 18 30 15 19 21 21 20 21 22 24 25 32 33 2.6877 2.686 2.2232 2.3546 1.8675 1.7084 1.8824 1.7049 1.8784 2.1185 1.6984 1.9671 1.9818 1.7025 2.299 2.3053 1.8757 1.7061 1.7049 1.8466 1.7101 1.8455 1.7085 1.9489 1.7229 1.7034 0.9715 2.3633 0.9611 2.3947 1.9644 0.9617 2.3195 1.9783 1.7003 1.6983 1.3027 0.9721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 4 6 6 6 10 15 8 8 8 12 12 16 7 7 7 7 9 9 9 11 11 27 1 1 1 10 10 10 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 12 12 17 3 1 1 4 4 19 3 2 5 1 1 4 4 20 10 10 10 10 14 14 14 14 15 15 15 22 22 24 4 2 1 31 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 10 10 10 10 10 11 12 14 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 27 31 32 6 31 10 15 31 31 31 12 16 27 16 27 27 9 11 27 29 11 27 29 27 29 29 22 23 26 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 12 17 18 17 18 18 30 19 21 19 21 21 5 6 21 20 21 20 21 21 14 22 24 25 15 22 24 25 22 24 25 24 25 25 21 3 32 33 132.8398 119.2204 121.4909 173.1606 53.3343 168.3428 124.382 103.041 106.3797 102.8574 112.0832 117.7501 113.044 122.7261 81.4316 73.2927 128.0726 97.9673 98.0016 108.9404 154.5677 97.2551 96.1165 122.5097 104.7011 104.2998 78.8371 152.5921 94.452 76.8663 93.8515 154.8602 109.2773 108.103 106.9885 106.9661 112.667 109.1513 112.1138 108.1027 107.7293 130.7864 88.3756 109.8635 108.1973 106.4705 111.1538 119.6821 116.3702 119.4312 117.4511 83.9687 123.9714 155.6599 124.464 148.1213 116.7957 117.1491 115.5844 85.5416 125.9472 80.2862 74.6116 94.4819 159.015 79.9526 150.7385 98.4761 98.9467 74.6691 154.5743 98.9576 98.2418 99.1641 106.3197 109.124 123.1295 128.9132 109.6823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 15 10 15 10 15 10 19 20 19 2 23 2 -1 -1 -2 179.345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.9907 183.7393 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 6 6 31 31 31 4 4 4 10 10 10 15 15 15 31 31 31 6 6 31 31 6 6 31 31 4 6 10 15 8 16 27 8 12 16 9 11 27 29 7 9 27 29 7 9 11 29 22 22 23 23 26 26 22 22 23 23 26 26 1 10 15 23 26 13 14 28 11 13 28 1 17 18 1 1 1 1 4 4 4 4 19 19 19 19 5 5 5 5 5 1 1 1 1 4 4 4 4 20 20 20 20 10 14 15 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 15 15 15 15 31 31 31 31 12 12 12 27 27 27 7 7 7 7 11 11 11 11 27 27 27 27 10 10 10 10 10 10 15 15 15 15 15 15 22 22 22 22 22 11 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1118.7161000000003 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3.810831 4.164984 2.589034 3.350559 2.279638 4.481215 4.559530 3.426844 2.468596 4.606772 4.387179 5.010273 5.687804 6.553921 6.556314 6.525514 6.875759 6.330842 3.394100 4.126355 4.079341 0.000000 1.867533 3.607700 3.414865 3.951173 5.113252 2.170592 2.803399 4.621829 5.054315 4.069698 4.216258 3.086416 4.804451 5.594446 3.741460 4.999179 3.519508 3.039027 4.530766 3.904858 5.740370 5.567843 4.112982 6.972022 6.812349 4.577459 3.090409 6.702457 3.382801 3.432648 0.000000 2.870680 4.035743 3.757577 4.365760 6.012234 3.331364 3.759046 4.659203 5.271131 5.003399 4.870261 3.833434 5.949458 6.362546 4.152645 5.592556 4.800899 3.884539 5.570901 4.026705 6.359914 6.001171 3.992852 7.744157 7.195475 5.108107 3.169759 7.571365 3.229969 4.520562 1.302652 0.000000 3.667306 3.600450 4.015389 5.299258 6.658427 3.485604 3.967695 3.915178 5.370507 5.853496 5.404723 3.504170 6.511992 7.181275 5.087736 5.258929 5.079354 3.965675 6.360158 4.940792 7.292153 6.964487 4.890885 8.656739 8.131704 5.917104 2.925052 8.148733 3.660731 4.820733 1.869442 0.972077 0.000000 CH4Mo6O21Pt(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 1118.7161000000003 AuxInfo=1/1/N:31,32;2;5;6;21;3;4;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:33nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HC3OH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;s32;/rC:.3278,-.9236,.0195;-4.3946,-.0004,.0405;-1.7816,1.7584,1.3068;2.6791,-2.064,.6477;1.0035,2.6512,-1.005;-1.852,-1.8223,-1.267;-2.0164,.7581,-.5458;-5.7717,-.6728,.7958;-2.5543,3.2289,1.6607;2.2457,-.5747,-1.0493;-.2116,2.4924,.3764;-3.7416,-1.427,-.9996;.4137,1.7025,-2.2999;2.7127,2.1631,-.5084;2.0861,.0908,1.2128;-4.956,1.29,-.922;-1.317,-.9711,-2.6661;-1.7381,-3.507,-1.4915;2.2978,-.903,-1.951;1.9394,.249,2.1499;3.9571,.7308,.0003;4.3064,-1.1358,.5547;2.4612,-2.6617,2.2307;4.9574,.7681,-1.374;4.8042,1.541,1.2293;2.7807,-3.4162,-.3857;-3.3541,.5675,1.4976;1.0564,4.2792,-1.5206;-.9698,1.2115,2.6997;-1.5598,1.0936,-1.335;-1.2387,-1.5748,.8003;-1.4561,-1.9126,2.0395;-2.3987,-2.1158,2.1629;/R:/0/N:31,5,21,2,6,3,4,32,13,28,24,25,8,16,17,18,7,9,29,15,23,26,14,12,11,27,22,10,1/E:(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:1.3,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,18.1,19.1,21.1,22.1,28.3 0.1082074 0.0539039 0.0438041 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= 1113 1113 1113 1113 1113 MxSgAt= 33 MxSgA2= 33. 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1110 1108 1110 1110 1110 MxSgAt= 33 MxSgA2= 33. 1 2.63199655e-02 6.59896685e-03 2.61899868e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 0.014624893 -0.017672061 0.031051640 0.002419662 -0.007451975 -0.000569007 -0.003398183 -0.002532598 -0.004798927 -0.005138340 -0.003461807 -0.006908066 0.003926514 -0.002044717 -0.003283985 -0.000049154 -0.011141091 0.005674192 0.001231293 0.001455534 0.001882594 -0.001168135 0.000004887 0.000253664 0.000070493 0.000910121 0.000074500 0.003977139 0.008049451 -0.011462636 -0.000980897 -0.001631391 0.002030779 -0.006364417 0.004509485 -0.001089031 0.000042902 0.000923852 0.000891981 -0.003200985 0.002284787 0.000567374 -0.000700574 0.002615055 0.005609192 0.000126551 0.001033662 -0.001411498 0.000289092 0.001746397 -0.002649805 -0.000644067 0.000197461 -0.001819061 0.001840288 0.000697577 -0.000823898 0.001844354 0.000516943 -0.001639220 0.000372057 -0.005509138 -0.004424827 0.002196813 0.008250916 -0.000904679 0.001006592 -0.002571452 0.008274286 0.000310427 0.000977047 -0.000167349 0.001187226 0.000556021 0.001696203 -0.000524823 -0.001122696 -0.002641624 0.003056340 0.003685657 0.003047528 -0.000260708 0.001109041 0.000361181 0.001963349 0.000086851 0.005747356 0.000208364 -0.000036682 -0.000557609 -0.101878489 -0.003047114 -0.130762859 0.092978855 0.025652925 0.094957044 -0.009364432 -0.007040947 0.013794566 0.130762859 0.022170415 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -2150.92536283660 -2150.92538840784 -0.000025571236 -2150.92537774277 0.000010665065 -2150.92538869787 -0.000010955094 -2150.92538879305 -0.000000095178 -2150.92538897114 -0.000000178096 -2150.92538899404 -0.000000022903 -2150.92538899490 -0.000000000855 -2150.92538899581 -0.000000000911 -2150.92538899589 -0.000000000084 -2150.92538900 10 1.795938745629e+03 -1.471625099515e+04 5.899581374716e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761318631 LenY= 14760022449 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) PT973104.400S 2024-12-11T23:50:02.000 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 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 H 0.581258 1.889803 1.856198 1.364753 1.844110 1.439510 -0.837420 -0.660658 -0.610818 -0.775816 -0.815840 -0.817602 -0.636103 -0.796227 -0.755917 -0.626642 -0.591159 -0.593910 0.387246 0.337249 1.855550 -0.727081 -0.647075 -0.611731 -0.636490 -0.601534 -0.819523 -0.646675 -0.617181 0.412476 -0.161612 -0.375467 0.394327 -2.00000 -18.88579 -18.79660 -18.79427 -18.79280 -18.79261 -18.79122 -18.79047 -18.79044 -18.78955 -18.78898 -18.78897 -18.78738 -18.78476 -18.78396 -18.78382 -18.78357 -18.78348 -18.78339 -18.78262 -18.78154 -18.77119 -9.97002 -3.68870 -2.41567 -2.41353 -2.40585 -2.40530 -2.39970 -2.38629 -1.97473 -1.95263 -1.94520 -1.44920 -1.44476 -1.43991 -1.43942 -1.43738 -1.43667 -1.43568 -1.43405 -1.43272 -1.43222 -1.43154 -1.42898 -1.42693 -1.42628 -1.42360 -1.41875 -1.40905 -1.40495 -0.92121 -0.78483 -0.77207 -0.76635 -0.74351 -0.73747 -0.73517 -0.72699 -0.72239 -0.71036 -0.70655 -0.70319 -0.70251 -0.70214 -0.70129 -0.70076 -0.69916 -0.69634 -0.69593 -0.69376 -0.68302 -0.47340 -0.33895 -0.31440 -0.28348 -0.27239 -0.25714 -0.24901 -0.24592 -0.23958 -0.22815 -0.21646 -0.21330 -0.21100 -0.20894 -0.20513 -0.20468 -0.20290 -0.20247 -0.19764 -0.19416 -0.19155 -0.19016 -0.18947 -0.18843 -0.18234 -0.18051 -0.17906 -0.17379 -0.17308 -0.17034 -0.16777 -0.16458 -0.16198 -0.15556 -0.15503 -0.15001 -0.14654 -0.14495 -0.14182 -0.13856 -0.13231 -0.12928 -0.12429 -0.11917 -0.11769 -0.11550 -0.11473 -0.11102 -0.10917 -0.10546 -0.10371 -0.10045 -0.09680 -0.09510 -0.09314 -0.09081 -0.08941 -0.08873 -0.08678 -0.08569 -0.08241 -0.08068 -0.07905 -0.07768 -0.07623 -0.07386 -0.06806 -0.06292 -0.05781 -0.01544 0.05071 0.06007 0.06411 0.07083 0.07800 0.08328 0.09099 0.09408 0.09673 0.10343 0.10813 0.11438 0.11891 0.12002 0.12086 0.12656 0.13319 0.14279 0.15181 0.15394 0.15861 0.16448 0.16953 0.17397 0.17684 0.18626 0.18925 0.19114 0.19196 0.19849 0.20058 0.20244 0.20349 0.20635 0.21021 0.21408 0.21578 0.21952 0.22494 0.22912 0.23281 0.23510 0.23577 0.24357 0.24401 0.24765 0.25544 0.25786 0.25901 0.26499 0.26766 0.27466 0.27800 0.28498 0.29187 0.29964 0.30040 0.31383 0.31584 0.31813 0.32734 0.33957 0.36225 0.37623 0.39165 0.40381 0.40537 0.41722 0.42147 0.42992 0.43270 0.43914 0.44519 0.44919 0.45409 0.45947 0.46446 0.46862 0.47388 0.47756 0.47805 0.47890 0.48219 0.49560 0.49829 0.50054 0.50572 0.51095 0.51375 0.51708 0.52421 0.52577 0.53126 0.53668 0.54003 0.54563 0.54717 0.55267 0.55568 0.55790 0.56321 0.56533 0.56745 0.57131 0.57626 0.58700 0.59191 0.59561 0.60079 0.60932 0.61599 0.61901 0.62749 0.63524 0.63753 0.63862 0.64264 0.64719 0.65520 0.66000 0.66428 0.67198 0.67701 0.67808 0.68117 0.68322 0.68715 0.69196 0.69540 0.69744 0.70292 0.70551 0.71070 0.71608 0.72073 0.72809 0.72974 0.73709 0.74067 0.74543 0.75153 0.75480 0.75845 0.76091 0.76407 0.76517 0.76615 0.77322 0.77958 0.78242 0.78454 0.78639 0.79034 0.79504 0.79793 0.79944 0.80615 0.81046 0.81669 0.82195 0.82568 0.83272 0.83588 0.83801 0.84569 0.84958 0.85487 0.86518 0.86882 0.87012 0.87787 0.88816 0.89596 0.89698 0.90334 0.91414 0.91710 0.91895 0.93730 0.94604 0.94837 0.95876 0.96351 0.98397 0.99308 0.99723 0.99795 1.00476 1.01427 1.02331 1.03529 1.03920 1.04154 1.04709 1.06277 1.06436 1.06714 1.07745 1.08145 1.08331 1.09085 1.10103 1.10784 1.12102 1.12716 1.12976 1.13522 1.14320 1.15336 1.15985 1.17375 1.17727 1.18104 1.18431 1.19245 1.19691 1.20998 1.22104 1.22439 1.23138 1.23460 1.25547 1.25896 1.26843 1.27474 1.28576 1.28776 1.29769 1.30112 1.30339 1.31358 1.32224 1.32960 1.33340 1.33592 1.34381 1.34798 1.35491 1.36104 1.36359 1.36665 1.37765 1.38490 1.39311 1.39742 1.40792 1.41162 1.41708 1.42053 1.42247 1.42712 1.44208 1.44622 1.45751 1.46259 1.46656 1.47032 1.48083 1.48416 1.49491 1.50159 1.50394 1.50840 1.51314 1.51566 1.52291 1.52790 1.53869 1.54395 1.54477 1.54746 1.55323 1.55532 1.55973 1.56497 1.57105 1.57344 1.58040 1.58354 1.59146 1.59810 1.60013 1.60151 1.60737 1.61668 1.61984 1.62487 1.63085 1.64181 1.64491 1.65226 1.66039 1.66442 1.67143 1.67274 1.67375 1.68504 1.69059 1.69427 1.69984 1.70067 1.70763 1.71489 1.71736 1.72399 1.72870 1.73442 1.73757 1.74491 1.75173 1.75947 1.76907 1.77079 1.77864 1.78718 1.78987 1.79350 1.79943 1.80290 1.80749 1.81193 1.81398 1.82318 1.82776 1.83035 1.83699 1.83933 1.84862 1.85179 1.86155 1.86504 1.87055 1.87385 1.87483 1.88361 1.88789 1.89149 1.89955 1.90194 1.91211 1.91555 1.92265 1.92357 1.93049 1.93359 1.93710 1.94448 1.94915 1.96156 1.96979 1.97335 1.97855 1.98129 1.98797 1.99561 1.99852 2.00604 2.01117 2.02176 2.03412 2.03796 2.04846 2.05276 2.06329 2.06553 2.08333 2.08512 2.09162 2.10902 2.11993 2.12625 2.13229 2.15018 2.16426 2.16969 2.17198 2.17685 2.19007 2.19876 2.20207 2.21180 2.21704 2.22292 2.23029 2.23408 2.24451 2.24702 2.25120 2.26083 2.26312 2.26609 2.26731 2.27416 2.27740 2.28710 2.29005 2.29466 2.29573 2.30556 2.31323 2.32106 2.32889 2.33175 2.33556 2.34280 2.35196 2.35496 2.35970 2.36792 2.36964 2.37638 2.38742 2.39351 2.40232 2.41226 2.41898 2.43004 2.44036 2.45847 2.46313 2.46725 2.49601 2.50186 2.50678 2.51692 2.52895 2.53129 2.53766 2.53932 2.54071 2.55221 2.55878 2.56564 2.57231 2.57621 2.58411 2.59788 2.60196 2.61435 2.61677 2.62995 2.63573 2.64403 2.65723 2.66439 2.68150 2.68861 2.69496 2.71923 2.75282 2.81391 2.89991 2.92357 2.93367 2.95379 2.95790 2.96726 2.97054 2.97661 2.98163 2.99091 2.99840 2.99946 3.00371 3.00944 3.01131 3.01844 3.02129 3.02739 3.02944 3.03284 3.03363 3.04698 3.05019 3.05663 3.06039 3.07276 3.08026 3.08578 3.09255 3.10077 3.10572 3.11958 3.12646 3.13374 3.14726 3.14982 3.16479 3.16669 3.18079 3.19197 3.20797 3.23040 3.24471 3.25746 3.27699 3.28755 3.29813 3.32290 3.34483 3.36784 3.37933 3.40228 3.41594 3.43151 3.44621 3.44780 3.46287 3.48038 3.48138 3.50467 3.51503 3.52208 3.52983 3.53783 3.56481 3.57427 3.58835 3.59872 3.62401 3.66224 3.67489 3.70141 3.71236 3.72711 3.73134 3.75969 3.77815 3.79142 3.80291 3.83968 3.84503 3.86817 3.90247 3.91452 4.00438 4.04414 4.10947 4.16022 4.18866 4.19477 4.20364 4.21483 4.22469 4.24623 4.27301 4.28128 4.29692 4.30522 4.30656 4.33316 4.34942 4.39835 4.69517 5.39831 5.40014 5.40161 5.40369 5.40605 5.40949 5.41044 5.41304 5.41464 5.41754 5.41861 5.42248 5.42268 5.42506 5.42660 5.42884 5.42960 5.43108 5.43143 5.43381 5.43633 5.43667 5.43863 5.44077 5.44224 5.44470 5.44518 5.44588 5.44676 5.44700 5.44781 5.44805 5.44863 5.44911 5.45001 5.45030 5.45055 5.45153 5.45159 5.45186 5.45272 5.45310 5.45354 5.45413 5.45483 5.45521 5.45556 5.45708 5.45753 5.45772 5.45910 5.45942 5.46132 5.46314 5.46362 5.46478 5.46557 5.46755 5.46831 5.46928 5.47036 5.47131 5.47290 5.47469 5.47776 5.48068 5.48228 5.48464 5.48838 5.48952 5.49040 5.49384 5.49727 5.49966 5.50267 5.50489 5.50700 5.50714 5.51011 5.51494 5.51879 5.52246 5.52500 5.53004 5.53368 5.53768 5.54064 5.54887 5.55165 5.55242 5.55537 5.55689 5.56290 5.56717 5.57121 5.57860 5.57952 5.58067 5.58794 5.59136 5.59273 5.59485 5.60366 5.60479 5.60899 5.61138 5.61502 5.61700 5.61844 5.62873 5.63084 5.63580 5.64683 5.65429 5.65547 5.67342 5.68425 5.68918 5.69172 5.69518 5.70069 5.70709 5.70904 5.72556 5.72838 5.72996 5.73419 5.74063 5.75009 5.76557 5.77468 5.77849 5.79580 5.82001 5.83156 5.83917 5.84388 5.85178 5.87329 5.91950 6.10176 6.16230 6.28805 6.47481 6.49802 6.50852 6.52225 6.52749 6.52858 6.53129 6.53867 6.54433 6.54798 6.55421 6.55960 6.56723 6.57094 6.57707 6.58144 6.58383 6.58559 6.59883 6.60431 6.60741 6.61054 6.61692 6.62533 6.62783 6.62992 6.63250 6.64110 6.64580 6.65390 6.65891 6.66264 6.66841 6.67072 6.67327 6.67649 6.68238 6.68839 6.69454 6.69899 6.70698 6.72434 6.73909 6.74136 6.74605 6.75084 6.75782 6.75884 6.76777 6.77499 6.78602 6.78850 6.80955 6.81044 6.81988 6.82377 6.82864 6.83773 6.84380 6.85300 6.86264 6.86508 6.87776 6.88213 6.88900 6.89400 6.90852 6.92340 6.93353 6.94354 6.94722 6.95106 6.95357 6.95926 6.97611 6.97918 6.99401 7.00902 7.01292 7.03357 7.03824 7.04700 7.10083 7.10663 7.13109 7.16545 7.18420 7.21162 7.22714 7.24705 7.25224 7.25723 7.28532 7.29220 7.29780 7.29902 7.30083 7.31065 7.31291 7.31887 7.31986 7.32615 7.33550 7.39128 7.41321 7.43226 7.46555 7.46829 7.50326 22.93845 25.29083 25.32973 25.37267 25.44114 25.48016 25.52500 29.82756 30.86659 34.58976 43.91697 43.97546 44.01279 44.03546 44.03880 44.07188 44.12527 44.13721 44.14753 44.15222 44.16460 44.17226 44.19522 44.20018 44.21880 44.21968 44.22716 44.25366 44.30538 44.35949 44.42541 52.72560 85.19784 85.21147 85.22571 85.25872 85.27448 85.29195 284.92085 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 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 H 0.615957 1.828654 1.822689 1.405040 1.849761 1.352818 -0.770890 -0.660848 -0.624984 -0.785775 -0.808234 -0.804109 -0.605183 -0.809725 -0.746480 -0.631341 -0.593920 -0.623711 0.372971 0.371200 1.879609 -0.722899 -0.623428 -0.617869 -0.623525 -0.617259 -0.802264 -0.665348 -0.586537 0.384871 -0.135875 -0.371968 0.348603 -2.00000 -3.61224774e-02 -9.54486428e-01 7.65850665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0918 -2.4261 1.9466 3.1118 -424.3356 -357.2029 -317.2250 6.8468 -4.4384 -2.3564 -58.0811 9.0516 49.0295 6.8468 -4.4384 -2.3564 108.7502 -81.0797 -1.5702 -24.9883 -56.0239 -18.2881 11.2332 -34.3534 37.2333 51.3473 -17623.7804 -7125.9922 -2837.5684 -151.9570 102.9006 75.0348 23.7624 -34.0872 30.8702 -3753.1381 -2964.2567 -1638.5341 -7.5894 -23.0268 40.5680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2150.925389 5.553E-9 6.769E-6 -43.7897071,7.1444786,36.6452285,0.3223603,1.3931755,-1.2089617 C01 [X(C1H4Mo6O21Pt1)] 0.0955253 -0.9310414 0.7892485 -0.000006226 -0.000021171 0.000008516 -0.000003456 0.000001898 -0.000011311 -0.000005562 0.000005303 -0.000001886 -0.000000238 -0.000005461 -0.000002798 -0.000001514 -0.000008655 -0.000005715 0.000008586 0.000011877 0.000005771 0.000004316 -0.000000608 -0.000002919 0.000000534 0.000002303 0.000000018 0.000002100 0.000004248 -0.000006317 -0.000003160 -0.000014983 0.000012241 -0.000010554 0.000002965 -0.000009911 -0.000001525 -0.000003409 0.000000379 0.000001937 -0.000004091 -0.000003650 0.000010338 0.000004744 -0.000008192 -0.000010223 0.000023541 -0.000014257 0.000001218 -0.000004306 -0.000004836 0.000003258 -0.000004365 0.000001356 -0.000001078 -0.000004020 0.000010955 0.000001090 0.000000161 0.000001934 0.000012614 0.000003665 0.000005487 0.000000372 0.000002192 0.000011339 -0.000004826 0.000002759 -0.000000724 -0.000005223 0.000007894 0.000011305 0.000006823 -0.000003851 0.000001723 -0.000003728 0.000002542 0.000003251 0.000004532 -0.000002703 0.000014587 -0.000000545 0.000002357 -0.000002459 0.000002294 -0.000007950 -0.000005209 -0.000002603 0.000006412 -0.000006698 0.000001986 -0.000003538 -0.000005759 0.000002739 -0.000001331 -0.000006261 0.000002763 0.000000711 0.000003869 -0.000007038 0.000004872 0.000006175 1118.7161000000003 AuxInfo=1/1/N:31,32;2;5;6;21;3;4;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:33nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HC3OH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;s32;/rC:.5176,-.8708,.0335;-4.2613,-.381,.3098;-1.7551,1.6445,1.378;2.9959,-1.7737,.5495;.8009,2.7191,-1.1141;-1.6387,-2.0014,-1.1009;-2.0003,.5733,-.4332;-5.5255,-1.1535,1.1605;-2.6394,3.0483,1.7414;2.3317,-.3802,-1.1541;-.3146,2.4909,.3397;-3.5387,-1.772,-.7324;.2294,1.6834,-2.3491;2.5731,2.4033,-.7072;2.2388,.3338,1.0968;-4.993,.8244,-.6486;-1.2644,-1.1462,-2.549;-1.3822,-3.6746,-1.2914;2.3631,-.7287,-2.0493;2.1312,.5052,2.0369;3.9714,1.1056,-.2384;4.5225,-.7045,.339;2.9237,-2.3423,2.1565;4.885,1.1937,-1.6697;4.8077,2.0251,.9189;3.1638,-3.1407,-.4554;-3.1975,.3216,1.6893;.6738,4.3294,-1.6707;-.8191,1.2147,2.7335;-1.6219,.9258,-1.2556;-.9355,-1.6388,.9204;-1.0506,-1.9587,2.1779;-1.9619,-2.2431,2.3613;/R:/0/N:31,5,21,2,6,3,4,32,13,28,24,25,8,16,17,18,7,9,29,15,23,26,14,12,11,27,22,10,1/E:(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:1.3,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,18.1,19.1,21.1,22.1,28.3 Gaussian 16 GINC-O0027 RABBANI15 Checking optimization ES64L-G16RevA.03 93 C1[X(CH4Mo6O21Pt)] 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 1118.7161000000003 AuxInfo=1/1/N:31,32;2;5;6;21;3;4;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:33nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HC3OH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;s32;/rC:.5176,-.8708,.0335;-4.2613,-.381,.3098;-1.7551,1.6445,1.378;2.9959,-1.7737,.5495;.8009,2.7191,-1.1141;-1.6387,-2.0014,-1.1009;-2.0003,.5733,-.4332;-5.5255,-1.1535,1.1605;-2.6394,3.0483,1.7414;2.3317,-.3802,-1.1541;-.3146,2.4909,.3397;-3.5387,-1.772,-.7324;.2294,1.6834,-2.3491;2.5731,2.4033,-.7072;2.2388,.3338,1.0968;-4.993,.8244,-.6486;-1.2644,-1.1462,-2.549;-1.3822,-3.6746,-1.2914;2.3631,-.7287,-2.0493;2.1312,.5052,2.0369;3.9714,1.1056,-.2384;4.5225,-.7045,.339;2.9237,-2.3423,2.1565;4.885,1.1937,-1.6697;4.8077,2.0251,.9189;3.1638,-3.1407,-.4554;-3.1975,.3216,1.6893;.6738,4.3294,-1.6707;-.8191,1.2147,2.7335;-1.6219,.9258,-1.2556;-.9355,-1.6388,.9204;-1.0506,-1.9587,2.1779;-1.9619,-2.2431,2.3613;/R:/0/N:31,5,21,2,6,3,4,32,13,28,24,25,8,16,17,18,7,9,29,15,23,26,14,12,11,27,22,10,1/E:(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:1.3,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,18.1,19.1,21.1,22.1,28.3 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 33 195 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 1 194.9648000 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 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 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 (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 R36 R37 R38 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 7 10 10 10 14 15 15 21 21 21 31 32 4 6 10 15 31 8 12 16 27 7 9 11 27 29 10 15 22 23 26 11 13 14 28 12 17 18 30 15 19 21 21 20 21 22 24 25 32 33 2.6877 2.686 2.2232 2.3546 1.8675 1.7084 1.8824 1.7049 1.8784 2.1185 1.6984 1.9671 1.9818 1.7025 2.299 2.3053 1.8757 1.7061 1.7049 1.8466 1.7101 1.8455 1.7085 1.9489 1.7229 1.7034 0.9715 2.3633 0.9611 2.3947 1.9644 0.9617 2.3195 1.9783 1.7003 1.6983 1.3027 0.9721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 4 6 6 6 10 15 8 8 8 12 12 16 7 7 7 7 9 9 9 11 11 27 1 1 1 10 10 10 15 15 15 22 22 23 11 11 11 13 13 14 1 1 1 12 12 17 3 1 1 4 4 19 3 2 5 1 1 4 4 20 10 10 10 10 14 14 14 14 15 15 15 22 22 24 4 2 1 31 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 10 10 10 10 10 11 12 14 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 27 31 32 6 31 10 15 31 31 31 12 16 27 16 27 27 9 11 27 29 11 27 29 27 29 29 22 23 26 22 23 26 22 23 26 23 26 26 13 14 28 14 28 28 12 17 18 17 18 18 30 19 21 19 21 21 5 6 21 20 21 20 21 21 14 22 24 25 15 22 24 25 22 24 25 24 25 25 21 3 32 33 132.8398 119.2204 121.4909 173.1606 53.3343 168.3428 124.382 103.041 106.3797 102.8574 112.0832 117.7501 113.044 122.7261 81.4316 73.2927 128.0726 97.9673 98.0016 108.9404 154.5677 97.2551 96.1165 122.5097 104.7011 104.2998 78.8371 152.5921 94.452 76.8663 93.8515 154.8602 109.2773 108.103 106.9885 106.9661 112.667 109.1513 112.1138 108.1027 107.7293 130.7864 88.3756 109.8635 108.1973 106.4705 111.1538 119.6821 116.3702 119.4312 117.4511 83.9687 123.9714 155.6599 124.464 148.1213 116.7957 117.1491 115.5844 85.5416 125.9472 80.2862 74.6116 94.4819 159.015 79.9526 150.7385 98.4761 98.9467 74.6691 154.5743 98.9576 98.2418 99.1641 106.3197 109.124 123.1295 128.9132 109.6823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 15 10 15 10 10 15 10 15 19 20 19 20 2 23 2 23 -1 -1 -2 -2 179.345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.9907 183.7393 185.8482 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 6 31 31 31 4 4 4 10 10 10 15 15 15 31 31 31 6 6 31 31 6 6 31 31 4 6 10 15 8 16 27 8 12 16 9 11 27 29 7 9 27 29 7 9 11 29 22 22 23 23 26 26 22 22 23 23 26 26 1 10 15 23 26 13 14 28 11 13 28 1 17 18 1 1 1 1 4 4 4 4 19 19 19 19 5 5 5 5 5 1 1 1 1 4 4 4 4 20 20 20 20 10 14 15 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 31 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 15 15 15 15 31 31 31 31 12 12 12 27 27 27 7 7 7 7 11 11 11 11 27 27 27 27 10 10 10 10 10 10 15 15 15 15 15 15 22 22 22 22 22 11 11 11 14 14 14 12 12 12 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 32 22 23 26 22 23 26 12 17 18 12 17 18 12 17 18 12 17 18 19 21 19 21 20 21 20 21 32 32 32 32 6 6 6 3 3 3 30 30 30 30 5 5 5 5 2 2 2 2 19 21 19 21 19 21 20 21 20 21 20 21 21 21 21 21 21 3 3 3 21 21 21 2 2 2 14 22 24 25 14 22 24 25 14 22 24 25 10 15 22 24 25 14 22 24 25 14 22 24 25 14 22 24 25 4 4 4 4 4 33 140.9891 -94.125 18.1221 -153.4942 -28.6083 83.6388 145.5865 -101.5738 10.3645 -145.0711 -32.2314 79.7069 -25.2783 87.5613 -160.5003 47.5586 160.3982 -87.6634 -10.2504 164.4912 49.9773 -135.2811 62.209 -114.24 -6.0177 177.5334 43.4478 167.1495 99.8182 -20.7751 -142.198 103.8258 -29.8666 -167.4743 80.0918 -53.1796 75.4437 -18.5585 164.2904 -111.0921 -6.509 -128.5798 -0.1447 121.0423 -25.256 96.6015 -31.8276 -153.2341 100.9135 -24.4172 -148.5709 86.0984 -6.683 -132.0138 -102.9843 25.004 5.9248 133.9132 152.3096 -79.7021 1.7584 31.7819 -31.5305 -121.0415 122.8552 8.4134 -115.224 125.1471 69.9866 -50.7466 -169.5644 13.7507 -90.3842 150.057 -74.8289 89.9922 -172.6789 14.8432 -141.3167 23.5044 120.8332 -51.6446 99.489 -95.6899 1.6389 -170.8389 18.9514 -42.1972 -12.1441 112.0839 -139.793 76.0974 -89.1988 -12.5243 173.6802 141.4253 -23.8708 52.8037 -120.9918 -99.9867 94.7171 171.3916 -2.4039 -30.9655 0.9042 31.6559 -123.3743 128.5082 173.3782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00059 0.00112 0.00203 0.00221 0.00286 0.00306 0.00386 0.00485 0.00560 0.00634 0.00721 0.00778 0.00863 0.00980 0.01020 0.01123 0.01270 0.01451 0.01641 0.01791 0.01992 0.02225 0.02607 0.02760 0.02978 0.03286 0.03506 0.03685 0.03922 0.04011 0.04157 0.04427 0.05129 0.05182 0.05486 0.05755 0.06168 0.06377 0.07347 0.07924 0.08251 0.08897 0.09206 0.09489 0.10528 0.10800 0.11342 0.11622 0.11989 0.12489 0.12670 0.13034 0.13522 0.14603 0.15099 0.15618 0.16260 0.16753 0.17079 0.17387 0.17523 0.17733 0.18186 0.18837 0.19496 0.19788 0.21576 0.23713 0.25634 0.26321 0.27437 0.28884 0.31738 0.34607 0.41356 0.43737 0.44004 0.44058 0.44545 0.44968 0.46392 0.48514 0.50131 0.50941 0.52000 0.52305 0.52628 0.52867 0.53015 0.53270 0.53641 0.69094 Angle between quadratic step and forces= 75.08 degrees. 1 2 0.00058066 0.00000096 0.00000248 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 5.07895 5.07579 4.20115 4.44964 3.52912 3.22848 3.55716 3.22188 3.54962 4.00337 3.20954 3.71728 3.74500 3.21721 4.34450 4.35631 3.54451 3.22403 3.22179 3.48953 3.23167 3.48758 3.22861 3.68293 3.25574 3.21897 1.83588 4.46594 1.81619 4.52532 3.71224 1.81731 4.38327 3.73842 3.21307 3.20933 2.46166 1.83696 2.31849 2.08079 2.12042 3.02222 0.93086 2.93814 2.17087 1.79840 1.85668 1.79520 1.95622 2.05513 1.97299 2.14197 1.42125 1.27920 2.23529 1.70985 1.71045 1.90137 2.69772 1.69742 1.67755 2.13820 1.82738 1.82037 1.37597 2.66323 1.64850 1.34157 1.63802 2.70282 1.90725 1.88675 1.86730 1.86691 1.96641 1.90505 1.95676 1.88675 1.88023 2.28265 1.54244 1.91748 1.88840 1.85826 1.94000 2.08885 2.03104 2.08447 2.04991 1.46553 2.16371 2.71678 2.17231 2.58520 2.03847 2.04464 2.01733 1.49298 2.19819 1.40126 1.30222 1.64902 2.77533 1.39544 2.63088 1.71873 1.72695 1.30322 2.69783 1.72714 1.71464 1.73074 1.85563 1.90457 2.14901 2.24996 1.91432 3.13016 3.03671 3.20686 3.24366 2.46072 -1.64279 0.31629 -2.67898 -0.49931 1.45977 2.54096 -1.77280 0.18090 -2.53197 -0.56254 1.39115 -0.44119 1.52823 -2.80126 0.83005 2.79948 -1.53001 -0.17890 2.87091 0.87227 -2.36110 1.08575 -1.99386 -0.10503 3.09854 0.75831 2.91731 1.74216 -0.36259 -2.48182 1.81210 -0.52127 -2.92298 1.39787 -0.92816 1.31674 -0.32391 2.86741 -1.93892 -0.11360 -2.24414 -0.00253 2.11259 -0.44080 1.68601 -0.55550 -2.67444 1.76127 -0.42616 -2.59305 1.50270 -0.11664 -2.30408 -1.79741 0.43640 0.10341 2.33723 2.65830 -1.39106 0.03069 0.55470 -0.55031 -2.11257 2.14423 0.14684 -2.01104 2.18423 1.22150 -0.88570 -2.95946 0.23999 -1.57750 2.61899 -1.30601 1.57066 -3.01382 0.25906 -2.46644 0.41023 2.10894 -0.90137 1.73641 -1.67010 0.02860 -2.98170 0.33076 -0.73648 -0.21195 1.95623 -2.43985 1.32815 -1.55681 -0.21859 3.03129 2.46834 -0.41662 0.92160 -2.11171 -1.74510 1.65313 2.99135 -0.04196 -0.54045 0.01578 0.55250 -2.15329 2.24289 3.02602 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00003 -0.00001 0.00003 0.00000 0.00023 0.00005 -0.00019 -0.00041 -0.00002 -0.00032 0.00044 -0.00005 0.00001 -0.00011 -0.00007 0.00025 -0.00006 0.00022 -0.00012 -0.00005 -0.00017 -0.00005 -0.00001 -0.00004 -0.00014 0.00011 0.00013 0.00008 -0.00049 0.00049 0.00010 -0.00045 0.00046 -0.00011 -0.00030 0.00038 -0.00011 0.00003 0.00000 0.00001 0.00023 -0.00010 -0.00004 -0.00002 -0.00009 0.00003 -0.00017 0.00008 0.00012 -0.00005 -0.00002 -0.00003 -0.00009 -0.00014 0.00052 -0.00001 0.00017 0.00009 -0.00025 -0.00024 0.00027 0.00042 -0.00075 -0.00006 -0.00060 0.00006 -0.00018 0.00019 -0.00023 0.00003 0.00008 -0.00012 0.00010 0.00020 0.00007 -0.00009 -0.00015 0.00006 0.00002 0.00012 -0.00004 0.00008 0.00001 -0.00042 -0.00094 -0.00080 -0.00063 -0.00017 -0.00073 -0.00072 -0.00011 -0.00067 -0.00067 0.00039 0.00040 0.00033 0.00018 0.00019 0.00011 -0.00471 -0.00471 -0.00478 0.00048 0.00048 0.00041 0.00025 -0.00039 -0.00018 -0.00081 0.00567 0.00426 0.00094 -0.00047 -0.00076 -0.00050 -0.00023 -0.00124 0.00077 0.00081 0.00071 -0.00020 -0.00018 -0.00027 0.00012 0.00027 0.00001 0.00020 -0.00097 -0.00118 -0.00159 -0.00115 -0.00002 0.00022 0.00062 0.00020 0.00037 0.00006 0.00009 -0.00022 0.00042 0.00011 0.00080 -0.00013 0.00075 -0.00018 0.00082 -0.00011 -0.00020 0.00006 0.00020 0.00054 0.00058 0.00083 0.00072 0.00075 -0.00123 -0.00138 -0.00127 -0.00070 -0.00058 -0.00059 -0.00037 -0.00000 -0.00022 0.00009 -0.00039 -0.00002 -0.00024 0.00007 -0.00107 -0.00070 -0.00092 -0.00061 0.00119 0.00132 0.00194 0.00141 0.00142 0.00034 0.00057 0.00057 0.00045 -0.00007 0.00016 0.00016 0.00005 -0.00126 -0.00103 -0.00103 -0.00115 0.00007 -0.00067 -0.00006 -0.00014 -0.00015 0.00028 -0.00025 0.00005 0.00019 -0.00012 -0.00005 0.00000 0.00006 -0.00001 0.00003 0.00021 0.00001 -0.00005 -0.00009 -0.00002 -0.00050 0.00094 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00007 0.00001 0.00000 0.00000 -0.00025 -0.00000 0.00076 -0.00003 0.00002 -0.00039 -0.00006 0.00003 -0.00001 0.00003 0.00000 0.00023 0.00005 -0.00019 -0.00041 -0.00002 -0.00032 0.00044 -0.00005 0.00001 -0.00011 -0.00007 0.00025 -0.00006 0.00022 -0.00012 -0.00005 -0.00017 -0.00005 -0.00001 -0.00004 -0.00014 0.00011 0.00013 0.00008 -0.00049 0.00049 0.00010 -0.00045 0.00046 -0.00011 -0.00030 0.00038 -0.00011 0.00003 0.00000 0.00001 0.00023 -0.00010 -0.00004 -0.00002 -0.00009 0.00003 -0.00017 0.00008 0.00012 -0.00005 -0.00002 -0.00003 -0.00009 -0.00014 0.00052 -0.00001 0.00017 0.00009 -0.00025 -0.00024 0.00027 0.00042 -0.00075 -0.00006 -0.00060 0.00006 -0.00018 0.00019 -0.00023 0.00003 0.00008 -0.00012 0.00010 0.00020 0.00007 -0.00009 -0.00015 0.00006 0.00002 0.00012 -0.00004 0.00008 0.00001 -0.00042 -0.00094 -0.00080 -0.00063 -0.00017 -0.00073 -0.00072 -0.00011 -0.00067 -0.00067 0.00039 0.00040 0.00033 0.00018 0.00018 0.00011 -0.00471 -0.00471 -0.00478 0.00048 0.00048 0.00041 0.00025 -0.00039 -0.00018 -0.00081 0.00567 0.00426 0.00094 -0.00047 -0.00076 -0.00050 -0.00023 -0.00124 0.00077 0.00081 0.00072 -0.00020 -0.00018 -0.00027 0.00012 0.00027 0.00001 0.00020 -0.00097 -0.00118 -0.00159 -0.00115 -0.00002 0.00022 0.00062 0.00020 0.00037 0.00006 0.00010 -0.00022 0.00042 0.00011 0.00080 -0.00013 0.00075 -0.00018 0.00082 -0.00011 -0.00020 0.00006 0.00020 0.00054 0.00058 0.00083 0.00072 0.00075 -0.00123 -0.00138 -0.00127 -0.00070 -0.00058 -0.00059 -0.00037 -0.00000 -0.00022 0.00009 -0.00039 -0.00002 -0.00024 0.00007 -0.00107 -0.00070 -0.00092 -0.00061 0.00119 0.00132 0.00194 0.00141 0.00142 0.00034 0.00057 0.00057 0.00045 -0.00007 0.00016 0.00016 0.00005 -0.00126 -0.00103 -0.00103 -0.00115 0.00007 -0.00067 -0.00006 -0.00014 -0.00015 0.00028 5.07869 5.07585 4.20134 4.44952 3.52908 3.22848 3.55722 3.22186 3.54966 4.00358 3.20955 3.71722 3.74491 3.21719 4.34401 4.35725 3.54448 3.22404 3.22178 3.48954 3.23166 3.48762 3.22860 3.68286 3.25575 3.21897 1.83588 4.46569 1.81619 4.52608 3.71221 1.81734 4.38288 3.73836 3.21309 3.20933 2.46168 1.83696 2.31872 2.08084 2.12023 3.02181 0.93084 2.93781 2.17131 1.79835 1.85669 1.79509 1.95615 2.05538 1.97293 2.14219 1.42113 1.27915 2.23512 1.70981 1.71045 1.90133 2.69758 1.69753 1.67768 2.13828 1.82689 1.82086 1.37607 2.66278 1.64896 1.34146 1.63771 2.70320 1.90714 1.88679 1.86730 1.86692 1.96664 1.90495 1.95672 1.88673 1.88014 2.28268 1.54227 1.91756 1.88851 1.85821 1.93998 2.08882 2.03096 2.08433 2.05043 1.46552 2.16388 2.71686 2.17206 2.58497 2.03874 2.04505 2.01657 1.49292 2.19759 1.40132 1.30204 1.64920 2.77511 1.39547 2.63097 1.71861 1.72704 1.30342 2.69790 1.72705 1.71449 1.73080 1.85565 1.90469 2.14897 2.25004 1.91433 3.12974 3.03577 3.20606 3.24303 2.46055 -1.64352 0.31557 -2.67909 -0.49998 1.45911 2.54136 -1.77240 0.18122 -2.53179 -0.56236 1.39126 -0.44590 1.52353 -2.80604 0.83053 2.79996 -1.52960 -0.17866 2.87053 0.87209 -2.36191 1.09143 -1.98960 -0.10409 3.09807 0.75755 2.91681 1.74193 -0.36384 -2.48106 1.81291 -0.52055 -2.92317 1.39769 -0.92843 1.31686 -0.32363 2.86742 -1.93872 -0.11457 -2.24532 -0.00411 2.11143 -0.44082 1.68623 -0.55487 -2.67424 1.76164 -0.42610 -2.59296 1.50248 -0.11622 -2.30397 -1.79662 0.43627 0.10416 2.33705 2.65913 -1.39117 0.03049 0.55476 -0.55011 -2.11203 2.14480 0.14767 -2.01032 2.18498 1.22027 -0.88708 -2.96073 0.23930 -1.57808 2.61840 -1.30638 1.57066 -3.01403 0.25916 -2.46683 0.41021 2.10870 -0.90130 1.73534 -1.67081 0.02769 -2.98231 0.33195 -0.73516 -0.21001 1.95764 -2.43842 1.32849 -1.55625 -0.21802 3.03174 2.46827 -0.41646 0.92176 -2.11166 -1.74636 1.65209 2.99032 -0.04310 -0.54038 0.01511 0.55244 -2.15343 2.24275 3.02630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.003088 0.000581 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.364332e-08 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 1138 A 986 A 986 1637 1138 141 141 4869.8054858042 33 33 33 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 4.811844 0.000000 3.646920 3.394800 0.000000 2.687664 7.393505 5.911281 0.000000 3.779585 6.104395 3.728056 5.269891 0.000000 2.685994 3.390230 4.410355 4.924967 5.313650 0.000000 2.939885 2.564172 2.118492 5.606777 3.593670 2.684323 0.000000 6.153787 1.708439 4.700220 8.565781 7.758492 4.576063 4.236652 0.000000 5.314452 4.054635 1.698415 7.511963 4.483071 5.880437 3.356045 5.130495 0.000000 2.223153 6.753600 5.216688 2.299013 3.457047 4.288990 4.493907 8.227524 6.697125 0.000000 3.476733 4.881050 1.967097 5.402856 1.846580 4.899886 2.667530 6.411596 2.771327 4.180677 0.000000 4.225168 1.882369 4.394062 6.659146 6.256809 1.948925 2.820783 2.813077 5.492177 6.047877 5.451253 0.000000 3.504818 5.612266 4.222671 5.292149 1.710125 4.315676 3.142332 7.313290 5.179325 3.178996 2.859609 5.362053 0.000000 3.936246 7.449521 4.863877 4.382475 1.845548 6.107009 4.933506 9.040284 5.795003 2.829506 3.072878 7.401874 2.950729 0.000000 2.354649 6.586485 4.212949 2.305258 3.556094 5.031707 4.513105 7.905767 5.619759 2.363273 3.427350 6.415611 4.211074 2.765734 0.000000 5.805643 1.704944 3.906849 8.485759 6.113555 4.409168 3.010963 2.732841 4.024578 7.440322 5.063680 2.977124 5.559050 7.729295 7.455627 0.000000 3.149676 4.211816 4.842534 5.305144 4.611406 1.722863 2.823962 5.649558 6.155653 3.932498 4.740754 2.977203 3.205923 5.542341 5.268254 4.625700 0.000000 3.636672 4.658344 5.962996 5.115669 6.758452 1.703405 4.377535 5.434551 7.481655 4.966405 6.466284 2.929568 5.694163 7.275061 5.906106 5.804410 2.826300 0.000000 2.786425 7.040499 5.859881 2.871641 3.899052 4.305066 4.831753 8.527229 7.325319 0.961088 4.821102 6.136258 3.234266 3.413900 3.322945 7.647620 3.685484 4.824955 0.000000 2.917336 6.680696 4.103106 2.855478 4.074316 5.508256 4.814010 7.883155 5.414159 3.317686 3.578489 6.708372 4.923572 3.365771 0.961681 7.620196 5.940318 6.394683 4.274726 0.000000 3.988604 8.383732 5.974602 3.140557 3.663642 6.470711 5.998455 9.861606 7.169117 2.394697 4.541251 8.057636 4.334830 1.964431 2.319525 8.978134 6.150000 7.253950 3.038148 2.987303 0.000000 4.019999 8.789791 6.782781 1.875676 5.261482 6.458767 6.691442 10.091546 8.206307 2.670945 5.797278 8.201846 5.599821 3.814874 2.620569 9.688001 6.482557 6.807740 3.219833 3.172523 1.978288 0.000000 3.530097 7.673406 6.196168 1.706083 6.389150 5.616264 6.281133 8.590390 7.757541 3.893617 6.094880 7.101666 6.615517 5.553794 2.958595 8.976107 6.411863 5.674828 4.539412 2.958175 4.326798 2.922640 0.000000 5.122230 9.489580 7.320026 4.159190 4.394985 7.286302 7.022843 11.040730 8.467123 3.043334 5.723327 8.979518 4.730304 2.781112 3.923629 9.937480 6.638000 7.944850 3.193641 4.668654 1.700282 2.787283 5.566759 0.000000 5.251219 9.402475 6.589857 4.224913 4.546385 7.864344 7.091119 10.813733 7.561957 4.026561 5.175994 9.317011 5.635347 2.789427 3.080772 9.997609 7.678116 8.699781 4.729614 3.274702 1.698307 2.805001 4.914742 2.719929 0.000000 3.520478 7.958243 7.103227 1.704897 6.352539 4.977839 6.360966 9.058971 8.763979 2.966587 6.666820 6.846428 5.955491 5.581068 3.916216 9.071527 5.288650 4.653006 2.999853 4.535503 4.327842 2.900369 2.741737 4.819029 5.592487 0.000000 4.238512 1.878380 1.981768 6.636800 5.440010 3.951079 2.449797 2.806293 2.783718 6.256962 3.852011 3.219360 5.468648 6.586043 5.468498 2.990373 4.884038 5.305509 6.782306 5.343106 7.464760 7.904047 6.692040 8.795965 8.220570 7.553343 0.000000 5.474640 7.103917 4.733189 6.897118 1.708509 6.763975 4.773937 8.746992 4.925601 5.019593 2.898081 7.473475 2.767533 2.871488 5.106250 6.741117 5.874563 8.272540 5.346162 5.522238 4.828898 6.647675 8.013826 5.250447 5.394947 7.967396 6.506846 0.000000 3.664172 4.502164 1.702474 5.315499 4.437538 5.071265 3.440147 5.498472 2.767690 5.252162 2.759301 5.322548 5.210730 4.975769 3.578505 5.386336 5.803173 6.357796 6.064492 3.113275 5.638488 6.160315 5.195540 7.205893 5.967413 6.708362 2.746780 5.597116 0.000000 3.076872 3.335390 2.733156 5.645348 3.017540 2.931346 0.971504 5.039818 3.810831 4.164984 2.589034 3.350559 2.279638 4.481215 4.559530 3.426844 2.468596 4.606772 4.387179 5.010273 5.687804 6.553921 6.556314 6.525514 6.875759 6.330842 3.394100 4.126355 4.079341 0.000000 1.867533 3.607700 3.414865 3.951173 5.113252 2.170592 2.803399 4.621829 5.054315 4.069698 4.216258 3.086416 4.804451 5.594446 3.741460 4.999179 3.519508 3.039027 4.530766 3.904858 5.740370 5.567843 4.112982 6.972022 6.812349 4.577459 3.090409 6.702457 3.382801 3.432648 0.000000 2.870680 4.035743 3.757577 4.365760 6.012234 3.331364 3.759046 4.659203 5.271131 5.003399 4.870261 3.833434 5.949458 6.362546 4.152645 5.592556 4.800899 3.884539 5.570901 4.026705 6.359914 6.001171 3.992852 7.744157 7.195475 5.108107 3.169759 7.571365 3.229969 4.520562 1.302652 0.000000 3.667306 3.600450 4.015389 5.299258 6.658427 3.485604 3.967695 3.915178 5.370507 5.853496 5.404723 3.504170 6.511992 7.181275 5.087736 5.258929 5.079354 3.965675 6.360158 4.940792 7.292153 6.964487 4.890885 8.656739 8.131704 5.917104 2.925052 8.148733 3.660731 4.820733 1.869442 0.972077 0.000000 CH4Mo6O21Pt(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 1118.7161000000003 AuxInfo=1/1/N:31,32;2;5;6;21;3;4;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:1.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:33nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HC3OH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;s32;/rC:.3278,-.9236,.0195;-4.3946,-.0004,.0405;-1.7816,1.7584,1.3068;2.6791,-2.064,.6477;1.0035,2.6512,-1.005;-1.852,-1.8223,-1.267;-2.0164,.7581,-.5458;-5.7717,-.6728,.7958;-2.5543,3.2289,1.6607;2.2457,-.5747,-1.0493;-.2116,2.4924,.3764;-3.7416,-1.427,-.9996;.4137,1.7025,-2.2999;2.7127,2.1631,-.5084;2.0861,.0908,1.2128;-4.956,1.29,-.922;-1.317,-.9711,-2.6661;-1.7381,-3.507,-1.4915;2.2978,-.903,-1.951;1.9394,.249,2.1499;3.9571,.7308,.0003;4.3064,-1.1358,.5547;2.4612,-2.6617,2.2307;4.9574,.7681,-1.374;4.8042,1.541,1.2293;2.7807,-3.4162,-.3857;-3.3541,.5675,1.4976;1.0564,4.2792,-1.5206;-.9698,1.2115,2.6997;-1.5598,1.0936,-1.335;-1.2387,-1.5748,.8003;-1.4561,-1.9126,2.0395;-2.3987,-2.1158,2.1629;/R:/0/N:31,5,21,2,6,3,4,32,13,28,24,25,8,16,17,18,7,9,29,15,23,26,14,12,11,27,22,10,1/E:(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)/CRV:1.3,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,18.1,19.1,21.1,22.1,28.3 0.1082074 0.0539039 0.0438041 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 78. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1110 1108 1110 1110 1110 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2150.92538899587 -2150.92538900 1 1.795938733563e+03 -1.471625100504e+04 5.899581396680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761318631 LenY= 14760022449 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10080 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= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-13 1.00D-09 XBig12= 1.77D+03 1.77D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-13 1.00D-09 XBig12= 1.37D+03 4.28D+00. 99 vectors produced by pass 2 Test12= 1.19D-13 1.00D-09 XBig12= 3.10D+01 4.30D-01. 99 vectors produced by pass 3 Test12= 1.19D-13 1.00D-09 XBig12= 7.70D-01 5.09D-02. 99 vectors produced by pass 4 Test12= 1.19D-13 1.00D-09 XBig12= 1.14D-02 6.71D-03. 99 vectors produced by pass 5 Test12= 1.19D-13 1.00D-09 XBig12= 8.37D-05 4.34D-04. 99 vectors produced by pass 6 Test12= 1.19D-13 1.00D-09 XBig12= 3.80D-07 3.86D-05. 48 vectors produced by pass 7 Test12= 1.19D-13 1.00D-09 XBig12= 1.46D-09 1.64D-06. 15 vectors produced by pass 8 Test12= 1.19D-13 1.00D-09 XBig12= 4.49D-12 1.15D-07. 3 vectors produced by pass 9 Test12= 1.19D-13 1.00D-09 XBig12= 1.95D-14 6.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 759 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 500.551 3.964 355.214 6.324 -5.396 295.666 1125.659 23.481 895.827 60.070 -24.550 930.361 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT141475S 2024-12-12T01:14:48.000 -18.88579 -18.79660 -18.79427 -18.79280 -18.79261 -18.79122 -18.79047 -18.79044 -18.78955 -18.78898 -18.78897 -18.78737 -18.78476 -18.78396 -18.78382 -18.78357 -18.78348 -18.78339 -18.78262 -18.78154 -18.77119 -9.97002 -3.68870 -2.41567 -2.41353 -2.40585 -2.40530 -2.39970 -2.38629 -1.97473 -1.95263 -1.94520 -1.44920 -1.44476 -1.43991 -1.43942 -1.43738 -1.43667 -1.43568 -1.43405 -1.43272 -1.43222 -1.43154 -1.42898 -1.42693 -1.42628 -1.42360 -1.41875 -1.40905 -1.40495 -0.92121 -0.78483 -0.77207 -0.76635 -0.74351 -0.73747 -0.73517 -0.72699 -0.72239 -0.71036 -0.70655 -0.70319 -0.70251 -0.70214 -0.70129 -0.70076 -0.69916 -0.69634 -0.69593 -0.69376 -0.68302 -0.47340 -0.33895 -0.31440 -0.28348 -0.27239 -0.25714 -0.24901 -0.24592 -0.23958 -0.22815 -0.21646 -0.21330 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1.75173 1.75947 1.76907 1.77079 1.77864 1.78718 1.78987 1.79350 1.79944 1.80290 1.80749 1.81193 1.81398 1.82318 1.82776 1.83035 1.83699 1.83933 1.84862 1.85179 1.86155 1.86504 1.87055 1.87385 1.87483 1.88361 1.88789 1.89149 1.89955 1.90194 1.91211 1.91555 1.92265 1.92357 1.93049 1.93359 1.93710 1.94448 1.94915 1.96156 1.96979 1.97335 1.97855 1.98129 1.98797 1.99561 1.99852 2.00604 2.01117 2.02176 2.03412 2.03796 2.04847 2.05276 2.06329 2.06553 2.08333 2.08512 2.09162 2.10902 2.11993 2.12625 2.13229 2.15018 2.16426 2.16969 2.17198 2.17685 2.19007 2.19876 2.20207 2.21180 2.21704 2.22292 2.23029 2.23408 2.24451 2.24702 2.25120 2.26083 2.26312 2.26609 2.26731 2.27416 2.27740 2.28710 2.29005 2.29466 2.29573 2.30556 2.31323 2.32106 2.32889 2.33175 2.33556 2.34280 2.35196 2.35496 2.35970 2.36792 2.36964 2.37638 2.38742 2.39351 2.40232 2.41226 2.41898 2.43004 2.44036 2.45847 2.46313 2.46725 2.49601 2.50186 2.50678 2.51692 2.52895 2.53129 2.53766 2.53932 2.54071 2.55221 2.55878 2.56564 2.57231 2.57621 2.58411 2.59788 2.60196 2.61435 2.61677 2.62995 2.63573 2.64403 2.65723 2.66439 2.68150 2.68861 2.69496 2.71923 2.75282 2.81391 2.89991 2.92357 2.93367 2.95379 2.95790 2.96726 2.97054 2.97661 2.98163 2.99091 2.99840 2.99946 3.00371 3.00944 3.01131 3.01844 3.02129 3.02739 3.02944 3.03284 3.03363 3.04698 3.05019 3.05663 3.06039 3.07276 3.08026 3.08578 3.09255 3.10077 3.10572 3.11958 3.12646 3.13374 3.14726 3.14982 3.16479 3.16669 3.18079 3.19197 3.20797 3.23040 3.24472 3.25746 3.27699 3.28755 3.29813 3.32291 3.34483 3.36784 3.37933 3.40228 3.41594 3.43151 3.44621 3.44780 3.46287 3.48038 3.48138 3.50467 3.51503 3.52208 3.52983 3.53783 3.56481 3.57427 3.58835 3.59872 3.62401 3.66224 3.67489 3.70141 3.71236 3.72711 3.73134 3.75969 3.77815 3.79142 3.80291 3.83968 3.84503 3.86817 3.90247 3.91452 4.00438 4.04414 4.10947 4.16022 4.18866 4.19477 4.20364 4.21483 4.22469 4.24623 4.27301 4.28128 4.29692 4.30522 4.30656 4.33316 4.34942 4.39835 4.69517 5.39831 5.40014 5.40161 5.40369 5.40605 5.40949 5.41044 5.41304 5.41464 5.41754 5.41861 5.42248 5.42268 5.42506 5.42660 5.42884 5.42960 5.43108 5.43143 5.43381 5.43633 5.43667 5.43863 5.44077 5.44224 5.44470 5.44518 5.44588 5.44676 5.44700 5.44781 5.44805 5.44863 5.44911 5.45001 5.45030 5.45055 5.45153 5.45159 5.45186 5.45272 5.45310 5.45354 5.45413 5.45483 5.45521 5.45556 5.45708 5.45753 5.45772 5.45910 5.45942 5.46132 5.46314 5.46362 5.46478 5.46557 5.46755 5.46831 5.46928 5.47036 5.47131 5.47290 5.47469 5.47776 5.48068 5.48228 5.48464 5.48838 5.48952 5.49040 5.49384 5.49727 5.49966 5.50267 5.50489 5.50700 5.50714 5.51011 5.51494 5.51879 5.52246 5.52500 5.53004 5.53368 5.53768 5.54064 5.54887 5.55165 5.55242 5.55537 5.55689 5.56290 5.56717 5.57121 5.57860 5.57952 5.58067 5.58794 5.59136 5.59273 5.59485 5.60366 5.60479 5.60899 5.61138 5.61502 5.61701 5.61844 5.62873 5.63084 5.63580 5.64683 5.65429 5.65547 5.67342 5.68425 5.68918 5.69172 5.69518 5.70069 5.70709 5.70904 5.72556 5.72838 5.72996 5.73419 5.74063 5.75009 5.76557 5.77468 5.77849 5.79580 5.82001 5.83156 5.83917 5.84388 5.85178 5.87329 5.91950 6.10176 6.16230 6.28805 6.47481 6.49802 6.50852 6.52225 6.52749 6.52858 6.53129 6.53867 6.54433 6.54798 6.55421 6.55960 6.56723 6.57094 6.57707 6.58144 6.58383 6.58559 6.59883 6.60431 6.60741 6.61054 6.61692 6.62533 6.62783 6.62992 6.63250 6.64110 6.64580 6.65390 6.65891 6.66264 6.66841 6.67072 6.67327 6.67649 6.68238 6.68839 6.69454 6.69899 6.70698 6.72434 6.73909 6.74136 6.74605 6.75084 6.75782 6.75884 6.76777 6.77499 6.78602 6.78850 6.80955 6.81044 6.81988 6.82377 6.82864 6.83773 6.84380 6.85300 6.86264 6.86508 6.87776 6.88213 6.88900 6.89400 6.90852 6.92340 6.93353 6.94354 6.94722 6.95106 6.95357 6.95926 6.97611 6.97918 6.99401 7.00902 7.01292 7.03357 7.03824 7.04700 7.10083 7.10663 7.13109 7.16545 7.18420 7.21162 7.22714 7.24705 7.25224 7.25723 7.28532 7.29220 7.29780 7.29902 7.30083 7.31065 7.31291 7.31887 7.31986 7.32615 7.33550 7.39128 7.41321 7.43226 7.46555 7.46829 7.50326 22.93845 25.29082 25.32973 25.37267 25.44114 25.48016 25.52500 29.82756 30.86659 34.58976 43.91697 43.97546 44.01279 44.03546 44.03880 44.07188 44.12527 44.13721 44.14753 44.15222 44.16460 44.17226 44.19522 44.20018 44.21880 44.21968 44.22716 44.25366 44.30538 44.35949 44.42541 52.72560 85.19784 85.21147 85.22571 85.25872 85.27448 85.29195 284.92085 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 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 H 0.615958 1.828652 1.822693 1.405041 1.849754 1.352811 -0.770886 -0.660849 -0.624985 -0.785774 -0.808233 -0.804107 -0.605171 -0.809727 -0.746479 -0.631337 -0.593922 -0.623710 0.372971 0.371200 1.879608 -0.722892 -0.623431 -0.617865 -0.623529 -0.617263 -0.802267 -0.665353 -0.586544 0.384871 -0.135867 -0.371972 0.348603 -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 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 0.615958 1.828652 1.822693 1.405041 1.849754 1.352811 -0.386015 -0.660849 -0.624985 -0.412803 -0.808233 -0.804107 -0.605171 -0.809727 -0.375279 -0.631337 -0.593922 -0.623710 1.879608 -0.722892 -0.623431 -0.617865 -0.623529 -0.617263 -0.802267 -0.665353 -0.586544 -0.135867 -0.023369 -2.00000 -3.61310742e-02 -9.54512759e-01 7.65778188e-01 5.00551183e+02 3.96397167e+00 3.55213779e+02 6.32364978e+00 -5.39588372e+00 2.95665976e+02 -0.0002 0.0001 0.0005 0.8930 6.1626 7.0685 21.3397 28.4198 29.1487 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1153 28.3335 29.0303 40.4168 45.4352 51.8167 54.8942 68.8021 72.9921 78.9938 83.5058 88.3400 94.5229 99.2343 108.6087 117.0916 126.5400 143.1890 150.8248 153.9266 161.1478 165.9270 167.6472 181.4070 182.7288 191.7046 192.6924 195.8358 206.1491 210.0224 213.6567 217.7516 230.3998 234.9098 245.8729 252.6523 265.9450 271.3730 286.8583 302.1984 309.7453 321.8904 329.7245 335.9219 338.4923 348.2769 352.3433 354.1394 356.0500 361.8539 364.3188 371.5681 375.9736 387.9877 416.6225 434.4909 454.6200 475.9010 487.7912 512.9094 527.2230 531.5427 548.9765 575.4711 579.2308 638.2583 653.6308 692.7922 707.0746 721.5856 765.0378 778.5210 815.3090 858.2808 896.2462 934.2593 941.9702 944.1446 947.1068 951.0889 955.1706 961.0463 969.5728 976.1638 983.0267 986.6897 991.0073 1265.9846 1401.4945 3627.7236 3680.9421 3841.2862 3851.0871 22.8226 24.5715 25.2996 23.4941 27.8884 28.7183 27.8422 15.4455 13.2677 16.8305 17.9241 15.0538 13.0009 15.6154 17.0319 18.2763 18.1674 13.5695 18.5372 23.2508 17.6737 14.6736 21.8694 18.2202 20.5361 23.4566 16.8299 16.6328 18.6162 14.9375 14.6865 13.1707 8.2716 15.0825 15.6312 12.6975 14.9175 10.2091 14.2873 14.0203 9.9772 13.8840 10.5431 10.8560 13.7504 9.5747 12.7935 11.2969 7.2782 17.4443 15.8453 10.5546 16.8481 12.9157 14.9714 10.7963 11.1840 10.3328 6.9728 1.3288 14.3964 6.5223 3.8013 1.4384 1.4013 1.1258 15.6620 11.2219 3.5829 1.2179 15.0494 1.3532 8.0404 10.4598 2.7300 2.0867 16.7618 13.8378 17.5384 12.7375 17.9746 16.3795 16.3946 15.8554 14.6679 15.8290 15.8725 1.6143 3.6868 1.0655 1.0664 1.0663 1.0662 0.0060 0.0116 0.0126 0.0226 0.0339 0.0454 0.0494 0.0431 0.0416 0.0619 0.0736 0.0692 0.0684 0.0906 0.1184 0.1476 0.1714 0.1639 0.2485 0.3246 0.2704 0.2380 0.3621 0.3533 0.4040 0.5079 0.3682 0.3758 0.4661 0.3882 0.3950 0.3679 0.2587 0.4904 0.5568 0.4775 0.6216 0.4430 0.6927 0.7544 0.5640 0.8476 0.6753 0.7218 0.9282 0.6843 0.9358 0.8348 0.5436 1.3458 1.2391 0.8586 1.4032 1.1455 1.5311 1.2008 1.3619 1.3788 0.9775 0.2060 2.3577 1.0857 0.6750 0.2807 0.2770 0.2702 3.9424 3.1734 1.0554 0.3736 5.1896 0.4832 3.1490 4.5398 1.2920 1.0731 8.7629 7.2676 9.2691 6.7886 9.6621 8.9133 9.0806 8.9017 8.3512 9.0796 9.1844 1.5244 4.2666 8.2620 8.5128 9.2703 9.3163 0.7930 0.3721 0.8262 1.2635 0.6346 0.0982 0.3659 2.2970 1.5244 0.5617 0.8693 0.0147 1.3931 0.8461 0.2618 0.4128 1.2100 1.9234 1.9748 0.2137 3.6626 2.5509 2.3391 3.3289 2.3265 0.1873 1.6652 0.4656 0.7214 2.8993 22.1395 12.7513 7.0777 14.7520 6.9938 10.9838 14.8321 8.0323 1.4397 4.0020 29.9766 92.7586 24.5852 18.9675 4.3260 64.3875 17.3060 4.4654 20.9982 5.6384 26.4212 13.5117 39.6666 9.5877 27.6429 13.3808 25.7107 3.0091 23.8312 5.4512 74.9664 7.9864 110.0919 186.2955 4.3442 50.2680 52.9088 567.1675 15.4165 23.9006 1467.0330 24.3398 707.3421 259.9344 265.7236 58.3213 32.1532 207.1166 198.3442 215.7912 328.8115 163.3722 461.4384 170.4564 123.9425 130.1213 96.8890 243.9679 130.3986 41.3961 65.5279 50.6866 57.9044 -0.03 0.00 -0.08 0.07 -0.05 0.13 0.11 -0.03 0.01 -0.07 0.04 0.10 0.01 -0.02 -0.11 -0.04 0.04 -0.12 -0.03 0.03 -0.02 0.19 -0.17 0.24 0.10 -0.06 0.12 0.05 -0.03 0.02 0.00 0.04 -0.12 -0.03 0.06 -0.08 0.03 -0.07 -0.08 0.01 0.00 -0.06 -0.14 0.06 -0.03 -0.10 -0.01 0.29 -0.04 0.10 -0.08 -0.06 0.05 -0.20 0.13 -0.07 0.04 -0.23 0.11 -0.05 -0.03 0.03 0.09 -0.07 0.05 0.20 -0.19 0.10 0.11 0.08 -0.03 0.17 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