Gaussian 16 GINC-O0313 RABBANI15 Checking optimization ES64L-G16RevA.03 19-Nov-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 35 35 142 142 998 (5D, 7F) def2TZVP 99 99 C1[X(CH6Mo6O21Pt)] C1[X(CH6Mo6O21Pt)] RM06L def2TZVP FOpt #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1118.7161000000003 -2 1 AuxInfo=1/0/N:32,31;2;3;4;5;6;21;7;10;15;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:2.1;;;;;;;3*1.1;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoO1O1O1O1OOO1OO3O1O1O1HHMoOO1O1O1O1OO1O1HO3CHHH/rB:;;s1;;s1;;s2;s3;;s3s5;s2s6;s5;s5;s1s4;s2;s6;s6;s10;s15;s14;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;s32;s32;s32;/rC:-.107,-.759,-.468;4.323,.025,-.167;1.956,2.423,.379;-2.177,-2.165,.734;-1.632,2.637,-.166;1.925,-2.339,-.218;1.97,-.051,.639;5.765,.164,-1.062;2.096,2.393,2.071;-1.81,.222,.81;.193,2.023,-.187;3.607,-1.594,-.817;-2.105,3.063,1.411;-2.933,1.658,-1.052;-2.238,-1.065,-1.239;4.784,-.114,1.464;2.037,-2.83,1.407;1.685,-3.718,-1.184;-1.674,.335,1.759;-2.35,-1.67,-1.978;-4.033,.207,-.264;-3.953,-1.442,.72;-2.189,-3.739,.071;-4.951,1.15,.812;-5.065,-.158,-1.568;-1.644,-2.23,2.357;3.49,1.711,-.515;-1.558,4.092,-1.045;2.108,4.06,-.046;1.898,-.197,1.593;1.3503,-1.3124,-1.3891;1.8415,-.9774,-2.6896;2.7467,-1.5157,-2.8785;1.1103,-1.2396,-3.4255;2.035,.0738,-2.7379;/R:/0/N:32,5,3,21,2,4,6,13,28,9,29,24,25,8,16,23,26,17,18,11,14,27,22,12,15,31,1;7;10/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19);;/CRV:8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1,25.3,26.3;2*1.1 g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.34175665/Gau-20865.inp" -scrdir="/tmp/slurmtmp.34175665/" nprocshared=28 mem=110gb chk=01.chk #p opt freq m06l/Def2TZVP scf=(xqc,intrep,maxconventionalcycle=350) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-53/1,2,3 4//1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,17=20,38=5,85=350/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Checking optimization 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 1 98 16 16 16 16 16 16 16 16 1 16 12 1 1 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 7 7 10 10 10 14 15 15 21 21 21 31 32 32 32 4 6 7 10 15 31 7 8 12 16 27 7 9 11 27 29 10 15 22 23 26 11 13 14 28 7 12 17 18 31 27 30 15 19 21 21 20 21 22 24 25 32 33 34 35 2.7761 2.5861 2.4578 2.3443 2.2868 1.8106 2.4884 1.7029 1.8858 1.7006 1.9125 2.4877 1.698 1.8943 1.9129 1.6981 2.4162 2.2597 1.9176 1.708 1.7095 1.9256 1.7006 1.8537 1.7015 2.4436 1.9347 1.7012 1.7007 1.66 2.5975 0.9678 2.4572 0.9653 2.4689 1.984 0.9616 2.4064 1.9219 1.6999 1.7025 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 4 4 4 6 6 7 7 15 7 7 8 8 8 12 12 16 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 7 7 7 7 12 12 12 17 17 18 1 1 1 1 2 2 2 3 3 6 6 27 1 1 4 4 15 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 6 31 31 31 33 33 34 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 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 31 32 32 32 32 32 32 6 7 31 10 15 10 31 31 12 16 12 16 27 16 27 27 9 11 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 12 17 18 31 17 18 31 18 31 31 2 3 27 30 3 6 30 6 30 27 30 30 19 21 19 21 19 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 32 33 34 35 34 35 35 103.5682 125.5219 131.7288 140.6917 133.0832 104.348 68.7164 122.5215 74.1216 86.7431 102.1478 106.3316 101.6094 111.3045 121.9214 111.3858 82.9822 80.0069 111.7601 113.1406 105.0132 121.8759 102.2446 99.7916 119.7678 107.6924 101.4111 76.6104 157.4703 87.7273 77.5897 96.2856 148.8533 109.7625 108.0612 109.6141 110.7066 119.4433 103.0505 112.3533 106.0775 103.6053 114.7035 108.6868 109.2444 74.456 86.2174 163.9442 71.0193 110.4652 105.0146 81.0513 108.5308 151.0593 92.974 131.4532 103.5712 119.3295 109.7345 86.623 86.1247 113.219 153.432 104.6337 119.348 101.7176 125.7199 118.853 114.4814 99.6693 80.9993 154.9055 123.7257 144.2373 123.6396 125.8416 116.8616 119.1953 111.5844 85.6233 123.8532 70.6779 75.2273 101.977 151.6743 79.1693 143.8767 98.3434 100.8744 73.9107 162.2721 91.6331 100.0414 103.4988 106.0447 111.4558 126.325 131.8766 131.8766 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 7 10 7 7 10 7 10 7 7 10 1 1 2 3 15 1 1 2 3 15 15 31 8 29 20 15 31 8 29 20 31 7 12 9 6 31 7 12 9 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 191.2379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.0644 176.2694 187.9954 174.2755 184.9279 184.5002 166.9183 173.6435 174.5709 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 6 6 6 7 7 7 31 31 31 4 4 4 10 10 10 15 15 15 4 4 4 4 10 10 10 10 31 31 31 31 2 2 3 3 27 27 30 30 6 6 7 7 19 21 6 6 31 31 4 7 15 12 12 12 12 16 16 16 16 7 8 16 27 8 12 16 9 9 9 9 11 11 11 11 7 9 27 29 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 12 12 12 12 17 17 17 17 18 18 18 18 31 31 31 31 1 7 17 18 31 7 12 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 6 6 6 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 7 7 7 7 7 7 7 7 1 1 1 1 10 10 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 31 31 31 31 31 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 10 10 10 10 31 31 15 15 15 15 31 31 31 7 7 7 7 7 7 7 7 12 12 12 12 27 27 27 7 7 7 7 7 7 7 7 11 11 11 11 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 31 31 31 31 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 32 32 32 32 32 22 23 26 22 23 26 22 23 26 12 17 18 12 17 18 12 17 18 2 3 27 30 2 3 27 30 2 3 27 30 20 21 20 21 20 21 20 21 19 21 19 21 32 32 20 21 20 21 32 32 32 1 3 6 30 1 3 6 30 6 6 6 6 3 3 3 1 2 6 30 1 2 6 30 5 5 5 5 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 3 27 30 2 3 27 30 2 3 27 30 2 3 27 30 2 2 2 2 2 32 32 32 32 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 34 35 33 34 35 -176.5731 -50.3231 64.7541 123.3981 -110.3519 4.7253 -144.3618 -18.1118 96.9654 -174.6771 -50.4919 67.7656 -123.2844 0.9008 119.1583 135.3278 -100.4871 17.7704 141.3153 -121.0785 -165.7356 -9.812 -161.0239 -63.4177 -108.0748 47.8488 14.4758 112.082 67.425 -136.6514 28.1123 -147.6542 123.283 -52.4835 81.0235 -94.7431 -128.0476 56.1859 23.8173 -137.5168 -32.5631 166.1028 -140.5666 55.1953 -35.9865 147.329 13.1709 -163.5135 125.7013 -115.0844 59.9877 -41.2158 -146.3752 8.0484 109.1432 -154.4529 100.3878 -105.1886 -4.0938 -12.2354 -179.1537 67.725 -67.0292 -169.1607 78.4382 -56.284 124.1829 -103.9071 -178.28 9.2197 10.5444 142.4544 68.0815 -104.4188 143.4061 65.1719 -156.5392 -46.6694 51.0635 -86.7123 162.1408 97.9368 -24.9685 -152.5961 84.4986 -11.2344 -134.1397 -102.903 21.8854 6.006 130.7945 152.641 -82.5705 2.9801 35.1311 -29.9996 -122.2955 118.21 -49.0876 178.0491 63.9621 90.711 -41.4434 -155.498 -7.8309 66.6553 22.4383 -120.755 104.6325 179.1188 134.9018 -8.2915 -98.162 -23.6758 -67.8927 148.9139 -93.5258 -19.0395 -63.2565 153.5502 55.8682 12.4422 -67.369 175.803 85.1073 116.1565 39.6136 156.1437 -65.1262 -78.1662 89.7071 -172.9161 -1.4132 -142.8038 25.0696 122.4463 -66.0507 121.5304 -70.5962 26.7805 -161.7166 -31.9144 -94.2733 -52.0696 67.9221 176.1396 63.0222 -92.6367 -20.4733 163.7826 133.4476 -22.2112 49.9522 -125.792 -113.4159 90.9253 163.0887 -12.6555 -34.5133 -14.8635 28.506 -134.3743 116.2859 179.6901 -60.3099 59.6901 -0.3099 119.6901 -120.3099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1150 A 998 A 1653 1150 4951.8165751765 35 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 68 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00170 0.00200 0.00237 0.00265 0.00334 0.00423 0.00521 0.00636 0.00824 0.00987 0.01009 0.01141 0.01239 0.01409 0.01613 0.01911 0.01959 0.02078 0.02494 0.02667 0.02850 0.03042 0.03544 0.04004 0.04181 0.04417 0.04517 0.04926 0.05028 0.05481 0.05679 0.06191 0.06561 0.06879 0.07045 0.07317 0.07589 0.07724 0.08066 0.08254 0.08305 0.08735 0.09069 0.09220 0.09935 0.10111 0.10812 0.11720 0.11808 0.12906 0.13153 0.13213 0.13771 0.14252 0.14563 0.14781 0.15248 0.15939 0.16039 0.16251 0.16545 0.16895 0.17031 0.17386 0.17876 0.18766 0.19151 0.19364 0.19583 0.20602 0.20951 0.21608 0.22162 0.23060 0.23404 0.23606 0.24366 0.26570 0.28531 0.37284 0.37332 0.40064 0.41179 0.44517 0.44768 0.45574 0.45599 0.45892 0.45994 0.46292 0.46374 0.47020 0.47777 0.49599 0.53948 0.54578 0.55206 0.55975 -1.35222001e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 5.01767 4.86792 5.36099 3.91958 4.59921 3.86910 5.00035 3.22569 3.54487 3.22590 3.51511 4.13905 3.19926 3.76057 3.72622 3.21399 4.31678 4.36527 3.56878 3.22732 3.21886 3.49891 3.23960 3.50452 3.22287 4.56144 3.67358 3.21643 3.21121 4.32134 4.87816 1.82947 4.57633 1.81901 4.64561 3.71801 1.81614 4.27871 3.73435 3.21755 3.20917 2.66511 2.06750 2.06550 2.06531 2.07738 2.92671 2.20541 2.02872 2.99712 2.04006 1.03867 2.12016 1.25089 1.45750 1.83872 1.85840 1.84546 1.98251 1.93569 1.98913 1.97412 1.40819 1.67934 1.68838 1.86910 2.73531 1.68723 1.70842 2.10575 1.86688 1.82427 1.38848 2.65138 1.64873 1.30928 1.61208 2.75020 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0.00020 0.00016 0.00019 0.00018 0.00030 0.00013 0.00015 0.00014 0.00026 -0.00034 -0.00031 -0.00033 -0.00021 0.00029 0.00018 0.00036 0.00039 0.00038 -0.00007 0.00001 -0.00001 -0.00004 -0.00005 0.00004 0.00001 -0.00002 -0.00078 -0.00070 -0.00072 -0.00075 -0.00019 -0.00024 -0.00007 -0.00027 -0.00026 0.00065 0.00061 0.00062 0.00035 0.00031 0.00032 5.01765 4.86781 5.36066 3.91953 4.59929 3.86922 5.00098 3.22570 3.54478 3.22591 3.51510 4.13932 3.19925 3.76063 3.72618 3.21399 4.31676 4.36523 3.56882 3.22732 3.21887 3.49893 3.23963 3.50450 3.22287 4.56104 3.67362 3.21641 3.21121 4.32195 4.87848 1.82947 4.57678 1.81900 4.64572 3.71804 1.81614 4.27865 3.73432 3.21756 3.20917 2.66512 2.06750 2.06550 2.06532 2.07735 2.92666 2.20545 2.02865 2.99704 2.04004 1.03867 2.11995 1.25068 1.45756 1.83883 1.85842 1.84550 1.98249 1.93554 1.98915 1.97378 1.40816 1.67934 1.68847 1.86911 2.73529 1.68722 1.70838 2.10570 1.86680 1.82438 1.38843 2.65127 1.64883 1.30932 1.61184 2.75042 1.91138 1.86965 1.87306 1.87290 1.98145 1.89672 1.96838 1.87754 1.86340 2.35810 1.77310 1.75696 1.33342 1.59265 2.79809 1.12998 1.87162 1.78767 1.57569 1.87814 2.55590 1.67106 2.27421 1.52870 1.96238 1.67978 1.55601 1.47733 2.24974 2.18141 2.02752 1.80984 1.91428 2.51679 1.95598 2.08236 2.07751 1.45035 3.07933 2.23343 2.63169 2.20796 2.51115 2.21129 1.97043 1.90404 1.51819 2.09763 1.35425 1.28612 1.59922 2.82311 1.37779 2.57729 1.70887 1.76436 1.30109 2.67244 1.74958 1.70069 1.77214 1.85932 1.90394 2.19412 2.08918 2.19990 1.88425 1.94504 1.92438 1.90715 1.89255 1.90954 3.15862 3.07871 3.08951 3.84289 3.07385 4.06345 3.04908 2.96318 3.11618 2.86453 2.46065 -1.62486 0.35804 1.67653 -2.40897 -0.42608 -2.60400 -0.40632 1.57658 2.59072 -1.43434 0.49712 -2.57348 -0.31535 1.61610 2.09566 -1.92940 0.00205 1.72249 -3.04505 2.50433 -1.01929 2.64348 -2.12406 -2.85787 -0.09830 -0.40559 1.11005 0.37624 3.13581 -0.60191 2.92688 0.54652 -2.20788 -0.00855 -2.76294 2.59586 -0.15854 0.12122 3.11375 -0.91711 2.07543 2.23860 -1.05797 -1.16935 1.87756 0.28664 -2.94963 0.30807 -3.06024 -0.84051 -0.77932 -2.28234 -0.09609 1.84190 -2.83037 1.94980 -2.14713 -0.20914 0.14809 -2.81510 1.44066 -0.82624 -3.09649 1.20205 -1.06133 2.52771 -1.47961 -2.92581 0.85614 0.90751 -3.09981 1.73717 -0.76406 0.79257 -1.17006 0.98561 -3.05648 1.74710 -0.40699 -2.64468 1.82981 -0.43752 -2.49727 1.51858 -0.03091 -2.29824 -1.66306 0.44826 0.24945 2.36076 2.89821 -1.27366 0.10354 0.58683 -0.55240 -2.07341 2.18376 -0.63072 -2.81782 1.39477 1.19095 -0.94414 -3.00259 0.09053 1.57751 0.74205 -2.17000 1.96564 -2.83057 2.61716 -0.29489 -1.46121 0.02576 -0.80969 2.56144 -1.60026 -0.11329 -0.94874 2.42240 0.54833 -0.15866 -1.67791 2.63091 0.95634 2.82619 1.52082 -2.61707 -0.26847 -1.25876 1.62064 -2.96470 0.27379 -2.45157 0.42783 2.12567 -0.91902 1.70736 -1.69642 0.00142 -3.04327 0.16075 -0.93866 -0.32302 1.73036 -2.65632 1.26011 -1.55529 -0.23523 2.99551 2.38733 -0.42807 0.89198 -2.16047 -1.96929 1.49850 2.81855 -0.23389 -0.55531 -0.06226 0.56635 -2.11774 2.26941 -3.12097 -1.02651 1.09761 -1.55885 0.53562 2.65973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001546 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.595399e-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 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 7 7 10 10 10 14 15 15 21 21 21 31 32 32 32 4 6 7 10 15 31 7 8 12 16 27 7 9 11 27 29 10 15 22 23 26 11 13 14 28 7 12 17 18 31 27 30 15 19 21 21 20 21 22 24 25 32 33 34 35 2.6552 2.576 2.8369 2.0742 2.4338 2.0474 2.6461 1.707 1.8759 1.7071 1.8601 2.1903 1.693 1.99 1.9718 1.7008 2.2843 2.31 1.8885 1.7078 1.7033 1.8515 1.7143 1.8545 1.7055 2.4138 1.944 1.7021 1.6993 2.2868 2.5814 0.9681 2.4217 0.9626 2.4584 1.9675 0.9611 2.2642 1.9761 1.7027 1.6982 1.4103 1.0941 1.093 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 4 4 4 6 6 7 7 15 7 7 8 8 8 12 12 16 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 7 7 7 7 12 12 12 17 17 18 1 1 1 1 2 2 2 3 3 6 6 27 1 1 4 4 15 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 6 31 31 31 33 33 34 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 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 31 32 32 32 32 32 32 6 7 31 10 15 10 31 31 12 16 12 16 27 16 27 27 9 11 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 12 17 18 31 17 18 31 18 31 31 2 3 27 30 3 6 30 6 30 27 30 30 19 21 19 21 19 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 32 33 34 35 34 35 35 119.0249 167.6884 126.361 116.2374 171.7223 116.8868 59.5114 121.4764 71.6709 83.5085 105.3511 106.4785 105.7368 113.5896 110.9071 113.9688 113.1087 80.6833 96.2193 96.7372 107.0917 156.722 96.6711 97.8855 120.6508 106.9644 104.5231 79.5542 151.9128 94.4655 75.0165 92.3655 157.5746 109.5108 107.125 107.3178 107.3104 113.5293 108.6726 112.7805 107.5746 106.7648 135.106 101.5866 100.6672 76.3994 91.23 160.3361 64.7472 107.2332 102.4352 90.277 107.6122 146.4305 95.7568 130.2961 87.5807 112.4299 96.233 89.162 84.6438 128.9106 124.9853 116.1794 103.6986 109.6585 144.2228 112.0635 119.3192 119.0107 83.1012 176.4206 127.9671 150.8092 126.4964 143.8744 126.6916 112.9041 109.1289 86.9857 120.1883 77.5906 73.6926 91.6236 161.7571 78.9415 147.6683 97.9109 101.0908 74.5439 153.1081 100.2543 97.442 101.5361 106.5318 109.0895 125.7069 119.6978 126.0556 107.9596 111.4429 110.2572 109.2734 108.4343 109.4084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A106 A107 A108 A109 A110 A111 A112 A113 A114 7 10 7 7 10 7 10 7 7 1 1 2 3 15 1 1 2 3 15 31 8 29 20 15 31 8 29 31 7 12 9 6 31 7 12 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.3982 177.022 220.2005 176.1201 232.8289 174.6909 169.7812 178.5405 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 6 6 6 7 7 7 31 31 31 4 4 4 10 10 10 15 15 15 4 4 4 4 10 10 10 10 31 31 31 31 2 2 3 3 27 27 30 30 6 6 7 7 19 21 6 6 31 31 4 7 15 12 12 12 12 16 16 16 16 7 8 16 27 8 12 16 9 9 9 9 11 11 11 11 7 9 27 29 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 12 12 12 12 17 17 17 17 18 18 18 18 31 31 31 31 1 7 17 18 31 7 12 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 6 6 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 7 7 7 7 7 7 7 7 1 1 1 1 10 10 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 31 31 31 31 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 10 10 10 10 31 31 15 15 15 15 31 31 31 7 7 7 7 7 7 7 7 12 12 12 12 27 27 27 7 7 7 7 7 7 7 7 11 11 11 11 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 31 31 31 31 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 32 32 32 32 22 23 26 22 23 26 22 23 26 12 17 18 12 17 18 12 17 18 2 3 27 30 2 3 27 30 2 3 27 30 20 21 20 21 20 21 20 21 19 21 19 21 32 32 20 21 20 21 32 32 32 1 3 6 30 1 3 6 30 6 6 6 6 3 3 3 1 2 6 30 1 2 6 30 5 5 5 5 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 3 27 30 2 3 27 30 2 3 27 30 2 3 27 30 2 2 2 2 2 32 32 32 32 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 34 35 33 34 140.9902 -93.0897 20.5203 96.0523 -138.0276 -24.4176 -149.2051 -23.285 90.325 148.4296 -82.2044 28.4615 -147.4554 -18.0895 92.5764 120.0828 -110.5512 0.1147 98.705 -174.449 143.5036 -58.3714 151.4688 -121.6852 -163.7326 -5.6076 -23.2221 63.624 21.5765 179.7015 -34.5319 167.694 31.2745 -126.4996 -0.5311 -158.3053 148.7083 -9.0658 6.9221 178.4067 -52.5735 118.911 128.2524 -60.6009 -67.068 107.5515 16.3669 -169.0135 17.6715 -175.3153 -48.1442 -44.6512 -130.7661 -5.5042 105.5071 -162.1665 111.7186 -123.0196 -12.0082 8.4826 -161.2986 82.5433 -47.3481 -177.4156 68.8769 -60.8139 144.8415 -84.7674 -167.6338 49.0839 52.0126 -177.5963 99.5373 -43.745 45.3806 -67.0895 56.4092 -175.173 100.1302 -23.2795 -151.501 104.8446 -25.0597 -143.0775 87.0181 -1.7701 -131.6744 -95.2918 25.6859 14.2794 135.2571 166.051 -72.9712 5.9193 33.6107 -31.6543 -118.8168 125.1028 -36.1183 -161.4322 79.9327 68.2552 -54.0783 -172.0181 5.1865 90.3943 42.5192 -124.3384 112.6251 -162.1671 149.9578 -16.8998 -83.7444 1.4634 -46.4117 146.7307 -91.6836 -6.4758 -54.351 138.7914 31.4272 -9.0866 -96.1104 150.7605 54.8034 161.9293 87.1348 -149.9719 -15.3932 -72.1313 92.8451 -169.8752 15.67 -140.4722 24.5043 121.784 -52.6708 97.844 -97.1796 0.1002 -174.3547 9.1937 -53.792 -18.5282 99.1201 -152.2178 72.2031 -89.1123 -13.4772 171.6323 136.7864 -24.5289 51.1062 -123.7843 -112.7872 85.8975 161.5325 -13.358 -31.8059 -3.5535 32.4534 -121.3222 130.0426 -178.8559 -58.8495 62.8525 -89.3355 30.6709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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AuxInfo=1/1/N:32,31;2;4;5;6;3;21;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:2.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HO3CHHH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;;s2;s6;s6;s10;s15;s14s15;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;s32;s32;s32;/rC:-.402,-.6746,-.1548;4.522,-.1207,.3008;2.016,1.6521,-1.1848;-2.6511,-2.0556,-.445;-1.0228,2.6078,.7319;1.6309,-1.8132,.9437;1.999,.5614,.7146;6.0468,-.6769,-.2277;2.624,3.2256,-1.042;-2.0738,-.4253,1.0473;.1676,2.0798,-.5842;3.5602,-1.6657,.7557;-.4863,1.9234,2.2093;-2.7875,2.1889,.3454;-2.415,.0786,-1.2967;4.8168,.9151,1.6253;1.2703,-1.6348,2.5975;1.3457,-3.4358,.5273;-1.9011,-.6697,1.9621;-2.5792,.0598,-2.2435;-4.0576,.7015,.1316;-4.3286,-1.2323,-.1714;-2.6074,-2.7578,-2.0012;-4.7796,.7868,1.6713;-5.169,1.3755,-.9613;-2.5236,-3.3224,.6866;3.7581,.7285,-1.1673;-.9434,4.304,.8913;1.6394,1.4087,-2.8254;1.6107,1.0256,1.4702;1.3504,-.9818,-1.168;1.3449,-1.7327,-2.3618;2.3745,-1.7935,-2.7269;.9604,-2.7425,-2.1969;.738,-1.2325,-3.1207;/R:/0/N:32,5,2,3,21,4,6,13,28,8,16,7,9,29,15,24,25,23,26,17,18,11,27,14,12,22,10,31,1/E:(8,9)(10,11)(13,14)(16,17)(18,19)(20,21)/CRV:8.1,9.1,10.1,11.1,13.1,14.1,16.1,17.1,18.1,19.1,20.1,21.1,27.3,28.3 0.1176703 0.0533286 0.0432790 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= 1125 1125 1125 1125 1125 MxSgAt= 35 MxSgA2= 35. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1120 1119 1120 1120 1120 MxSgAt= 35 MxSgA2= 35. 1 -2.39592501e-01 -2.88618834e-01 -2.17121685e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 78 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 1 1 42 8 8 8 8 8 8 8 8 1 8 6 1 1 1 -0.112209270 0.039163422 0.065337501 -0.006609768 -0.010323202 0.014561385 0.006724959 -0.011526972 0.007984860 0.002567430 0.002375965 -0.018548753 0.005341428 0.002412350 -0.001278976 0.116562752 -0.177459498 0.155920504 0.023973127 0.014820119 0.009213791 0.004675087 0.001097033 -0.006416086 -0.000349371 0.002287640 -0.000742808 0.011896960 -0.014058606 -0.007082189 -0.006478840 0.000282541 -0.003333676 0.031319185 0.003037031 0.006393661 -0.000350643 -0.000821225 0.000535786 -0.002389461 -0.001573574 0.000256827 -0.032541634 0.006522399 -0.003619438 0.001159597 0.000777526 -0.000705395 -0.006046828 -0.001543018 0.051584114 -0.000686990 -0.024160978 -0.003815741 0.002625755 -0.000473882 0.001028490 -0.001964612 0.000838265 0.001672007 0.002490363 0.000064214 -0.012660289 0.005867016 -0.009402024 0.004435356 -0.001851181 0.005871194 0.007022410 0.000373397 -0.000777819 0.001217549 0.000057067 0.001886207 0.002479599 -0.001645067 -0.000683399 -0.004949121 -0.001556033 0.006304209 -0.003778937 -0.000492466 -0.000661486 0.000150489 -0.000084809 0.003874932 -0.002097140 0.002449587 0.001240950 -0.001704206 -0.024840145 0.153302653 -0.252834513 -0.016616596 0.003270614 -0.000980509 0.008245827 -0.007397269 0.002194287 -0.011872776 -0.003537377 -0.007754039 0.002256955 0.014971065 0.000313198 0.252834513 0.041982827 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -2152.18842622803 -2152.18843097283 -0.000004744791 -2152.18843001508 0.000000957745 -2152.18843100680 -0.000000991718 -2152.18843103386 -0.000000027066 -2152.18843105459 -0.000000020724 -2152.18843105632 -0.000000001733 -2152.18843105684 -0.000000000524 -2152.18843105693 -0.000000000091 -2152.18843106 9 1.797254235409e+03 -1.493322284014e+04 6.007078990359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761263221 LenY= 14759939571 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) PT1061773.200S 2024-11-20T08:15:34.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Pt Mo Mo Mo Mo Mo O O O O O O O O O O O O H H Mo O O O O O O O O H O C H H H 0.635632 1.856106 1.860031 1.399681 1.846118 1.412887 -0.818440 -0.660382 -0.591365 -0.771751 -0.887183 -0.822294 -0.596212 -0.765322 -0.740552 -0.601262 -0.652826 -0.658901 0.392232 0.340498 1.835447 -0.728179 -0.604374 -0.605347 -0.633217 -0.594518 -0.829424 -0.631078 -0.624401 0.371238 -0.414515 -0.009211 0.128257 0.067121 0.095504 -2.00000 -18.81624 -18.81318 -18.79863 -18.79573 -18.79363 -18.79306 -18.79105 -18.78993 -18.78991 -18.78919 -18.78782 -18.78770 -18.78653 -18.78576 -18.78536 -18.78506 -18.78331 -18.78323 -18.78267 -18.77923 -18.77762 -9.92160 -3.67793 -2.41763 -2.41361 -2.40682 -2.40323 -2.40101 -2.39982 -1.96225 -1.94039 -1.93840 -1.45070 -1.44538 -1.44211 -1.43934 -1.43819 -1.43694 -1.43466 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0.10079 0.10636 0.11177 0.11365 0.11517 0.11768 0.12251 0.13760 0.14040 0.15304 0.16214 0.16343 0.17221 0.17855 0.18399 0.18685 0.18927 0.19104 0.19199 0.19695 0.20049 0.20295 0.20695 0.20877 0.20989 0.21363 0.21655 0.22017 0.22163 0.22752 0.23334 0.23469 0.23619 0.24171 0.24454 0.24786 0.25443 0.25753 0.25789 0.26362 0.26774 0.27000 0.27623 0.28552 0.28830 0.29078 0.30040 0.30735 0.31331 0.31552 0.31826 0.31984 0.32617 0.33380 0.34796 0.37095 0.37817 0.40014 0.40922 0.41852 0.42335 0.43007 0.43405 0.43737 0.44441 0.44629 0.44958 0.45434 0.45658 0.46326 0.46954 0.47260 0.48048 0.48277 0.48527 0.49115 0.49482 0.50168 0.50559 0.50694 0.51068 0.52135 0.52392 0.52698 0.53110 0.53128 0.53781 0.54076 0.54392 0.54841 0.55169 0.55699 0.56380 0.56594 0.57638 0.58310 0.58926 0.59152 0.59644 0.59891 0.60432 0.60982 0.61154 0.61536 0.62329 0.62562 0.62859 0.63668 0.64188 0.64757 0.65266 0.65831 0.65895 0.66346 0.66786 0.67357 0.67955 0.68103 0.68258 0.69043 0.69412 0.69498 0.69928 0.70061 0.70547 0.71217 0.72000 0.72312 0.72680 0.73204 0.73281 0.73930 0.75042 0.75071 0.75326 0.75550 0.76024 0.76106 0.76469 0.76653 0.77205 0.77597 0.77801 0.78457 0.78577 0.79036 0.79615 0.79844 0.80190 0.80532 0.80888 0.81285 0.81638 0.82051 0.82741 0.83132 0.83949 0.84605 0.85552 0.85877 0.86146 0.86909 0.87944 0.88240 0.88872 0.89259 0.89949 0.90197 0.90713 0.91927 0.92037 0.92750 0.93024 0.93931 0.94964 0.96382 0.97400 0.97908 0.99091 0.99270 1.00851 1.01273 1.01635 1.01984 1.02654 1.03649 1.04415 1.05714 1.06092 1.07078 1.07341 1.08624 1.09254 1.09925 1.10030 1.10483 1.11183 1.12086 1.12574 1.13138 1.13507 1.14412 1.15694 1.16355 1.17416 1.18461 1.18564 1.18919 1.19732 1.20052 1.21533 1.22072 1.22335 1.23242 1.23988 1.24747 1.25215 1.25921 1.26520 1.27740 1.28613 1.29603 1.30091 1.30825 1.31209 1.31523 1.32007 1.32713 1.33506 1.33901 1.35012 1.35423 1.35982 1.36369 1.36826 1.37331 1.38183 1.38284 1.39606 1.41107 1.42061 1.42324 1.42730 1.43112 1.43900 1.44577 1.45235 1.45779 1.46668 1.46983 1.47483 1.47629 1.48786 1.49315 1.49967 1.50133 1.50436 1.51290 1.51615 1.51945 1.52639 1.53496 1.53935 1.54295 1.54750 1.55583 1.55774 1.56096 1.56593 1.57125 1.57491 1.58309 1.58853 1.59110 1.59311 1.60474 1.60956 1.61219 1.62206 1.63059 1.63321 1.63881 1.64901 1.64976 1.65738 1.66192 1.66402 1.66847 1.67283 1.67726 1.68341 1.68812 1.69021 1.70276 1.70622 1.71075 1.71395 1.72005 1.72670 1.73065 1.73742 1.73936 1.74819 1.75318 1.76160 1.76770 1.77262 1.77313 1.77963 1.78356 1.78967 1.79576 1.79879 1.80528 1.80666 1.81361 1.81405 1.82187 1.82733 1.82944 1.83938 1.84727 1.85189 1.85450 1.86013 1.86512 1.86897 1.87525 1.87693 1.88179 1.88787 1.89310 1.90049 1.90529 1.91072 1.91500 1.92021 1.92367 1.92867 1.93542 1.93722 1.94512 1.94858 1.94980 1.95413 1.95852 1.97055 1.97489 1.97821 1.98218 1.99340 1.99460 2.01249 2.01610 2.01987 2.03813 2.04247 2.05050 2.05393 2.06007 2.06553 2.07107 2.08701 2.08753 2.09774 2.10771 2.12216 2.13507 2.14109 2.15068 2.16024 2.18053 2.18680 2.19556 2.20199 2.21125 2.21993 2.22113 2.23090 2.23414 2.23477 2.24066 2.24793 2.25661 2.26290 2.26687 2.27077 2.27486 2.27575 2.28596 2.28793 2.29665 2.30258 2.30575 2.31425 2.31947 2.32199 2.33097 2.33616 2.34177 2.34685 2.35110 2.36170 2.36377 2.36578 2.37213 2.37585 2.38697 2.39014 2.39986 2.40550 2.40763 2.42422 2.43692 2.44138 2.45000 2.47049 2.47915 2.48340 2.49518 2.50862 2.51984 2.52118 2.53220 2.53647 2.54044 2.54747 2.55311 2.55590 2.56341 2.57147 2.57984 2.58283 2.58814 2.59064 2.59886 2.60393 2.62266 2.63188 2.63563 2.64252 2.64971 2.65207 2.66784 2.68186 2.70088 2.74296 2.75278 2.77082 2.79097 2.81421 2.84222 2.87999 2.90410 2.92951 2.95491 2.95989 2.96658 2.97483 2.97706 2.97966 2.98713 2.99560 2.99778 3.00337 3.00943 3.01367 3.01469 3.02438 3.02893 3.03326 3.04588 3.04767 3.05640 3.05995 3.06560 3.07015 3.08352 3.09004 3.09613 3.10429 3.10750 3.11323 3.12057 3.13848 3.14002 3.15108 3.16806 3.17795 3.18711 3.20999 3.22002 3.23077 3.23846 3.25278 3.29756 3.30528 3.32236 3.34658 3.36112 3.38691 3.39791 3.41919 3.43129 3.44825 3.45295 3.46725 3.48148 3.49123 3.50330 3.50838 3.51896 3.52449 3.53070 3.55752 3.56321 3.58532 3.60724 3.62447 3.63080 3.67034 3.68840 3.69988 3.70909 3.72884 3.75666 3.76876 3.78358 3.80135 3.80251 3.82695 3.82970 3.83895 3.89687 3.91245 3.94113 3.98565 4.10875 4.15773 4.18165 4.19333 4.20107 4.22596 4.23324 4.24537 4.29811 4.30636 4.32112 4.32350 4.33909 4.34880 4.35684 4.37523 4.38620 4.48521 4.83261 5.39506 5.39791 5.40085 5.40405 5.40678 5.40764 5.40939 5.41139 5.41258 5.41625 5.41878 5.41920 5.42056 5.42469 5.42552 5.42614 5.42834 5.43023 5.43259 5.43395 5.43601 5.43770 5.43991 5.44063 5.44223 5.44254 5.44396 5.44450 5.44533 5.44577 5.44628 5.44726 5.44765 5.44934 5.44959 5.45042 5.45074 5.45122 5.45150 5.45178 5.45201 5.45256 5.45326 5.45414 5.45443 5.45473 5.45523 5.45580 5.45670 5.45704 5.45760 5.45864 5.45905 5.46013 5.46103 5.46230 5.46296 5.46316 5.46514 5.46581 5.46740 5.46887 5.47109 5.47328 5.47340 5.47679 5.47792 5.48042 5.48222 5.48338 5.48493 5.49092 5.49370 5.49886 5.50133 5.50432 5.50803 5.50838 5.50993 5.51307 5.51440 5.51922 5.52018 5.52448 5.53407 5.53545 5.53919 5.54461 5.54952 5.55259 5.55659 5.55810 5.56012 5.56384 5.56836 5.57213 5.58042 5.58105 5.58206 5.58733 5.58836 5.59285 5.60012 5.60179 5.60409 5.61403 5.61471 5.61731 5.62044 5.62550 5.63148 5.63552 5.63815 5.65269 5.65977 5.66493 5.67778 5.69077 5.69263 5.69418 5.70135 5.70359 5.70875 5.71595 5.72088 5.72552 5.72988 5.73551 5.74127 5.75107 5.76274 5.77484 5.77926 5.78859 5.81486 5.82752 5.83335 5.84232 5.84931 5.86230 5.89705 6.09047 6.09817 6.30952 6.48944 6.51012 6.51438 6.52356 6.52608 6.52894 6.53420 6.53846 6.54678 6.55540 6.56048 6.56701 6.57192 6.57448 6.57560 6.58194 6.58670 6.59531 6.59602 6.60769 6.61287 6.61470 6.62477 6.63329 6.63441 6.64240 6.64806 6.65864 6.66148 6.66466 6.66630 6.67559 6.67809 6.67973 6.68259 6.68740 6.69189 6.70018 6.71363 6.71874 6.73814 6.74275 6.74874 6.75491 6.75986 6.76598 6.77156 6.78082 6.79140 6.79762 6.80103 6.81030 6.81826 6.82063 6.82596 6.83114 6.83691 6.85148 6.86011 6.86233 6.86988 6.87608 6.88240 6.89751 6.90706 6.90980 6.91223 6.92751 6.93591 6.94732 6.95617 6.95782 6.97005 6.97659 6.98698 6.99515 7.01599 7.02883 7.03670 7.05286 7.06774 7.11478 7.12444 7.14637 7.18052 7.19219 7.22752 7.24282 7.25626 7.25874 7.27677 7.28578 7.29365 7.29684 7.29886 7.30669 7.31362 7.31744 7.32117 7.32419 7.32842 7.33882 7.39175 7.43758 7.44320 7.45133 7.46873 7.56251 22.67927 25.29821 25.32492 25.42862 25.47694 25.51037 25.52120 29.90761 30.50742 33.88451 43.93323 43.98887 44.01026 44.03586 44.04273 44.07422 44.11077 44.14408 44.15414 44.16198 44.17041 44.17960 44.19776 44.21393 44.22954 44.24741 44.25385 44.27228 44.34676 44.38184 44.54418 52.71802 85.20090 85.21278 85.24849 85.26685 85.28061 85.29073 284.92287 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Pt Mo Mo Mo Mo Mo O O O O O O O O O O O O H H Mo O O O O O O O O H O C H H H 0.602461 1.868670 1.797975 1.394488 1.828633 1.440955 -0.789003 -0.665688 -0.597788 -0.715881 -0.785122 -0.802661 -0.629717 -0.799406 -0.740115 -0.636074 -0.595379 -0.587608 0.393808 0.351750 1.849586 -0.722265 -0.628063 -0.612606 -0.631925 -0.607467 -0.786162 -0.652653 -0.592249 0.394588 -0.644994 0.109469 0.051607 0.077824 0.061011 -2.00000 -4.31111906e-01 -6.11359536e-01 -1.00614408e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0958 -1.5539 -2.5574 3.1868 -432.7676 -359.1933 -312.3771 -3.0673 -1.0596 1.1166 -64.6549 8.9194 55.7356 -3.0673 -1.0596 1.1166 -128.1567 -63.2075 -12.4773 19.9304 -32.6445 -18.9870 -24.9036 -24.7758 -17.1990 29.0938 -18477.6379 -6897.8739 -2582.9530 280.5652 -20.2005 -64.9122 -64.6750 28.8378 -19.1553 -3761.5516 -3051.2066 -1502.1815 -46.1004 2.0712 -61.3500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2152.1884311 4.764E-9 1.258E-5 -47.1245271,5.9678177,41.1567094,-7.108688,-2.7741708,-3.0082246 C01 [X(C1H6Mo6O21Pt1)] -0.3586064 -0.5416584 -1.0723579 -0.000004882 0.000005830 -0.000005439 0.000007988 -0.000003982 0.000004963 0.000028026 0.000003469 -0.000018572 0.000011887 0.000007602 0.000011510 -0.000004409 -0.000007599 0.000016906 0.000024054 -0.000018970 0.000028524 0.000002595 -0.000052949 0.000030988 -0.000002334 -0.000002417 -0.000005915 -0.000002666 0.000001571 0.000009461 0.000037044 -0.000006482 0.000003716 -0.000003963 0.000003203 -0.000004823 -0.000012642 0.000012139 -0.000010173 0.000002351 -0.000003182 0.000000679 -0.000002478 0.000000382 -0.000000744 -0.000002145 0.000012606 -0.000010343 0.000008942 -0.000006965 -0.000001896 -0.000011313 -0.000001414 -0.000008390 0.000001901 -0.000006256 -0.000006467 -0.000019111 0.000008948 0.000005496 0.000000871 -0.000002620 0.000003922 0.000008899 -0.000010274 0.000017930 -0.000005339 0.000004353 0.000007679 -0.000001529 0.000013904 -0.000002865 -0.000007073 -0.000002514 0.000004465 0.000003799 0.000008963 0.000004787 -0.000012459 -0.000010587 -0.000012792 -0.000011070 -0.000005096 -0.000010395 0.000000813 0.000000313 0.000007280 -0.000002045 0.000009051 0.000006071 0.000003663 0.000010554 -0.000020341 -0.000033362 0.000029105 -0.000034014 0.000000575 -0.000000692 0.000004085 -0.000001320 -0.000004125 -0.000005059 -0.000005221 0.000009471 -0.000008961 0.000001954 0.000004658 -0.000001272 1118.7161000000003 AuxInfo=1/1/N:32,31;2;4;5;6;3;21;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:2.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HO3CHHH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;;s2;s6;s6;s10;s15;s14s15;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;s32;s32;s32;/rC:-.2475,-.7061,-.2705;4.5964,.2482,.3504;1.9551,1.9265,-1.0047;-2.3532,-2.2509,-.7499;-1.1849,2.3966,.9294;1.8686,-1.76,.753;2.0154,.6493,.7737;6.1735,-.1082,-.197;2.4109,3.5262,-.6897;-1.951,-.7366,.9123;.067,2.1184,-.406;3.7778,-1.4172,.6247;-.6062,1.6161,2.3418;-2.8974,1.8592,.4626;-2.307,-.0278,-1.3758;4.7753,1.165,1.7792;1.4711,-1.7866,2.4077;1.7422,-3.3505,.1682;-1.7682,-1.0569,1.8015;-2.4563,.0359,-2.323;-4.0195,.2913,.0707;-4.1039,-1.6178,-.4326;-2.2234,-2.7823,-2.3678;-4.7665,.151,1.5943;-5.1747,.9691,-.9733;-2.1224,-3.6102,.2503;3.7757,1.1701,-1.0412;-1.2671,4.0675,1.2614;1.6245,1.8195,-2.6696;1.5753,.9956,1.5634;1.5392,-.7451,-1.2696;1.6198,-1.3666,-2.5331;2.6552,-1.2945,-2.879;1.3295,-2.419,-2.4799;.9788,-.8488,-3.251;/R:/0/N:32,5,2,3,21,4,6,13,28,8,16,7,9,29,15,24,25,23,26,17,18,11,27,14,12,22,10,31,1/E:(8,9)(10,11)(13,14)(16,17)(18,19)(20,21)/CRV:8.1,9.1,10.1,11.1,13.1,14.1,16.1,17.1,18.1,19.1,20.1,21.1,27.3,28.3 Gaussian 16 GINC-O0313 RABBANI15 Checking optimization ES64L-G16RevA.03 99 C1[X(CH6Mo6O21Pt)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1118.7161000000003 AuxInfo=1/1/N:32,31;2;4;5;6;3;21;7;15;10;8;9;11;12;13;14;16;17;18;22;23;24;25;26;27;28;29;1/CRV:2.1;;;;;;;;;1.1;;;;;;;;;;;;;;;;;;/rA:35nPtMoMoMoMoMoOO1O1O3OOO1OOO1O1O1HHMoOO1O1O1O1OO1O1HO3CHHH/rB:;;s1;;s1;s3;s2;s3;s1s4;s3s5;s2s6;s5;s5;;s2;s6;s6;s10;s15;s14s15;s4s21;s4;s21;s21;s4;s2s3;s5;s3;s7;s1s6;s31;s32;s32;s32;/rC:-.2475,-.7061,-.2705;4.5964,.2482,.3504;1.9551,1.9265,-1.0047;-2.3532,-2.2509,-.7499;-1.1849,2.3966,.9294;1.8686,-1.76,.753;2.0154,.6493,.7737;6.1735,-.1082,-.197;2.4109,3.5262,-.6897;-1.951,-.7366,.9123;.067,2.1184,-.406;3.7778,-1.4172,.6247;-.6062,1.6161,2.3418;-2.8974,1.8592,.4626;-2.307,-.0278,-1.3758;4.7753,1.165,1.7792;1.4711,-1.7866,2.4077;1.7422,-3.3505,.1682;-1.7682,-1.0569,1.8015;-2.4563,.0359,-2.323;-4.0195,.2913,.0707;-4.1039,-1.6178,-.4326;-2.2234,-2.7823,-2.3678;-4.7665,.151,1.5943;-5.1747,.9691,-.9733;-2.1224,-3.6102,.2503;3.7757,1.1701,-1.0412;-1.2671,4.0675,1.2614;1.6245,1.8195,-2.6696;1.5753,.9956,1.5634;1.5392,-.7451,-1.2696;1.6198,-1.3666,-2.5331;2.6552,-1.2945,-2.879;1.3295,-2.419,-2.4799;.9788,-.8488,-3.251;/R:/0/N:32,5,2,3,21,4,6,13,28,8,16,7,9,29,15,24,25,23,26,17,18,11,27,14,12,22,10,31,1/E:(8,9)(10,11)(13,14)(16,17)(18,19)(20,21)/CRV:8.1,9.1,10.1,11.1,13.1,14.1,16.1,17.1,18.1,19.1,20.1,21.1,27.3,28.3 Checking optimization Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 195 98 98 98 98 98 16 16 16 16 16 16 16 16 16 16 16 16 1 1 98 16 16 16 16 16 16 16 16 1 16 12 1 1 1 194.9648000 97.9055000 97.9055000 97.9055000 97.9055000 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 97.9055000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1176.2400000 206.6400000 206.6400000 206.6400000 206.6400000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 206.6400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "01.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 7 7 10 10 10 14 15 15 21 21 21 31 32 32 32 4 6 7 10 15 31 7 8 12 16 27 7 9 11 27 29 10 15 22 23 26 11 13 14 28 7 12 17 18 31 27 30 15 19 21 21 20 21 22 24 25 32 33 34 35 2.6552 2.576 2.8369 2.0742 2.4338 2.0474 2.6461 1.707 1.8759 1.7071 1.8601 2.1903 1.693 1.99 1.9718 1.7008 2.2843 2.31 1.8885 1.7078 1.7033 1.8515 1.7143 1.8545 1.7055 2.4138 1.944 1.7021 1.6993 2.2868 2.5814 0.9681 2.4217 0.9626 2.4584 1.9675 0.9611 2.2642 1.9761 1.7027 1.6982 1.4103 1.0941 1.093 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 4 4 4 6 6 7 7 15 7 7 8 8 8 12 12 16 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 7 7 7 7 12 12 12 17 17 18 1 1 1 1 2 2 2 3 3 6 6 27 1 1 4 4 15 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 6 31 31 31 33 33 34 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 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 31 32 32 32 32 32 32 6 7 31 10 15 10 31 31 12 16 12 16 27 16 27 27 9 11 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 12 17 18 31 17 18 31 18 31 31 2 3 27 30 3 6 30 6 30 27 30 30 19 21 19 21 19 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 32 33 34 35 34 35 35 119.0249 167.6884 126.361 116.2374 171.7223 116.8868 59.5114 121.4764 71.6709 83.5085 105.3511 106.4785 105.7368 113.5896 110.9071 113.9688 113.1087 80.6833 96.2193 96.7372 107.0917 156.722 96.6711 97.8855 120.6508 106.9644 104.5231 79.5542 151.9128 94.4655 75.0165 92.3655 157.5746 109.5108 107.125 107.3178 107.3104 113.5293 108.6726 112.7805 107.5746 106.7648 135.106 101.5866 100.6672 76.3994 91.23 160.3361 64.7472 107.2332 102.4352 90.277 107.6122 146.4305 95.7568 130.2961 87.5807 112.4299 96.233 89.162 84.6438 128.9106 124.9853 116.1794 103.6986 109.6585 144.2228 112.0635 119.3192 119.0107 83.1012 176.4206 127.9671 150.8092 126.4964 143.8744 126.6916 112.9041 109.1289 86.9857 120.1883 77.5906 73.6926 91.6236 161.7571 78.9415 147.6683 97.9109 101.0908 74.5439 153.1081 100.2543 97.442 101.5361 106.5318 109.0895 125.7069 119.6978 126.0556 107.9596 111.4429 110.2572 109.2734 108.4343 109.4084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 7 10 7 7 10 7 10 7 7 10 1 1 2 3 15 1 1 2 3 15 15 31 8 29 20 15 31 8 29 20 31 7 12 9 6 31 7 12 9 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.9878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3982 177.022 220.2005 176.1201 232.8289 174.6909 169.7812 178.5405 164.1755 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 6 6 6 7 7 7 31 31 31 4 4 4 10 10 10 15 15 15 4 4 4 4 10 10 10 10 31 31 31 31 2 2 3 3 27 27 30 30 6 6 7 7 19 21 6 6 31 31 4 7 15 12 12 12 12 16 16 16 16 7 8 16 27 8 12 16 9 9 9 9 11 11 11 11 7 9 27 29 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 12 12 12 12 17 17 17 17 18 18 18 18 31 31 31 31 1 7 17 18 31 7 12 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 6 6 6 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 7 7 7 7 7 7 7 7 1 1 1 1 10 10 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 31 31 31 31 31 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 10 10 10 10 31 31 15 15 15 15 31 31 31 7 7 7 7 7 7 7 7 12 12 12 12 27 27 27 7 7 7 7 7 7 7 7 11 11 11 11 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 31 31 31 31 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 32 32 32 32 32 22 23 26 22 23 26 22 23 26 12 17 18 12 17 18 12 17 18 2 3 27 30 2 3 27 30 2 3 27 30 20 21 20 21 20 21 20 21 19 21 19 21 32 32 20 21 20 21 32 32 32 1 3 6 30 1 3 6 30 6 6 6 6 3 3 3 1 2 6 30 1 2 6 30 5 5 5 5 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 3 27 30 2 3 27 30 2 3 27 30 2 3 27 30 2 2 2 2 2 32 32 32 32 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 34 35 33 34 35 140.9902 -93.0897 20.5203 96.0523 -138.0276 -24.4176 -149.2051 -23.285 90.325 148.4296 -82.2044 28.4615 -147.4554 -18.0895 92.5764 120.0828 -110.5512 0.1147 98.705 -174.449 143.5036 -58.3714 151.4688 -121.6852 -163.7326 -5.6076 -23.2221 63.624 21.5765 179.7015 -34.5319 167.694 31.2745 -126.4996 -0.5311 -158.3053 148.7083 -9.0658 6.9221 178.4067 -52.5735 118.911 128.2524 -60.6009 -67.068 107.5515 16.3669 -169.0135 17.6715 -175.3153 -48.1442 -44.6512 -130.7661 -5.5042 105.5071 -162.1665 111.7186 -123.0196 -12.0082 8.4826 -161.2986 82.5433 -47.3481 -177.4156 68.8769 -60.8139 144.8415 -84.7674 -167.6338 49.0839 52.0126 -177.5963 99.5373 -43.745 45.3806 -67.0895 56.4092 -175.173 100.1302 -23.2795 -151.501 104.8446 -25.0597 -143.0775 87.0181 -1.7701 -131.6744 -95.2918 25.6859 14.2794 135.2571 166.051 -72.9712 5.9193 33.6107 -31.6543 -118.8168 125.1028 -36.1183 -161.4322 79.9327 68.2552 -54.0783 -172.0181 5.1865 90.3943 42.5192 -124.3384 112.6251 -162.1671 149.9578 -16.8998 -83.7444 1.4634 -46.4117 146.7307 -91.6836 -6.4758 -54.351 138.7914 31.4272 -9.0866 -96.1104 150.7605 54.8034 161.9293 87.1348 -149.9719 -15.3932 -72.1313 92.8451 -169.8752 15.67 -140.4722 24.5043 121.784 -52.6708 97.844 -97.1796 0.1002 -174.3547 9.1937 -53.792 -18.5282 99.1201 -152.2178 72.2031 -89.1123 -13.4772 171.6323 136.7864 -24.5289 51.1062 -123.7843 -112.7872 85.8975 161.5325 -13.358 -31.8059 -3.5535 32.4534 -121.3222 130.0426 -178.8559 -58.8495 62.8525 -89.3355 30.6709 152.3729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00080 0.00123 0.00131 0.00156 0.00197 0.00226 0.00241 0.00258 0.00323 0.00381 0.00430 0.00486 0.00541 0.00643 0.00670 0.00706 0.00864 0.00882 0.00977 0.01011 0.01224 0.01343 0.01443 0.01529 0.01727 0.01810 0.01897 0.02046 0.02297 0.02592 0.02679 0.02853 0.02860 0.02921 0.03374 0.03535 0.03776 0.03933 0.04244 0.04544 0.04865 0.04947 0.05047 0.05502 0.05966 0.06112 0.06166 0.06225 0.06491 0.07205 0.07403 0.08169 0.08311 0.08648 0.08958 0.09382 0.09692 0.10463 0.10810 0.11333 0.11583 0.12051 0.13438 0.13491 0.13825 0.14044 0.14538 0.15495 0.16312 0.16623 0.16891 0.17964 0.18147 0.18306 0.18602 0.19632 0.21320 0.26048 0.27088 0.32685 0.33236 0.33267 0.38413 0.43340 0.44038 0.44181 0.44269 0.44674 0.44911 0.50346 0.50917 0.51893 0.51944 0.52187 0.52472 0.52764 0.53221 0.53513 Angle between quadratic step and forces= 65.97 degrees. 1 2 0.00067500 0.00000050 0.00000076 0.00000022 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 R39 R40 R41 R42 R43 R44 R45 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 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 5.01767 4.86792 5.36099 3.91958 4.59921 3.86910 5.00035 3.22569 3.54487 3.22590 3.51511 4.13905 3.19926 3.76057 3.72622 3.21399 4.31678 4.36527 3.56878 3.22732 3.21886 3.49891 3.23960 3.50452 3.22287 4.56144 3.67358 3.21643 3.21121 4.32134 4.87816 1.82947 4.57633 1.81901 4.64561 3.71801 1.81614 4.27871 3.73435 3.21755 3.20917 2.66511 2.06750 2.06550 2.06531 2.07738 2.92671 2.20541 2.02872 2.99712 2.04006 1.03867 2.12016 1.25089 1.45750 1.83872 1.85840 1.84546 1.98251 1.93569 1.98913 1.97412 1.40819 1.67934 1.68838 1.86910 2.73531 1.68723 1.70842 2.10575 1.86688 1.82427 1.38848 2.65138 1.64873 1.30928 1.61208 2.75020 1.91132 1.86968 1.87305 1.87292 1.98146 1.89670 1.96839 1.87753 1.86340 2.35804 1.77302 1.75697 1.33342 1.59226 2.79839 1.13005 1.87157 1.78783 1.57563 1.87819 2.55569 1.67127 2.27410 1.52857 1.96227 1.67958 1.55617 1.47731 2.24991 2.18141 2.02771 1.80988 1.91390 2.51716 1.95588 2.08251 2.07713 1.45039 3.07912 2.23345 2.63212 2.20778 2.51108 2.21119 1.97055 1.90466 1.51819 2.09768 1.35421 1.28618 1.59913 2.82319 1.37779 2.57730 1.70887 1.76437 1.30104 2.67224 1.74977 1.70068 1.77214 1.85933 1.90397 2.19400 2.08912 2.20009 1.88425 1.94505 1.92435 1.90718 1.89254 1.90954 3.15883 3.07873 3.08962 3.84322 3.07388 4.06363 3.04893 2.96324 3.11612 2.86540 2.46074 -1.62472 0.35815 1.67643 -2.40904 -0.42617 -2.60412 -0.40640 1.57647 2.59059 -1.43474 0.49675 -2.57358 -0.31572 1.61576 2.09584 -1.92948 0.00200 1.72273 -3.04471 2.50461 -1.01877 2.64363 -2.12381 -2.85767 -0.09787 -0.40530 1.11045 0.37658 3.13638 -0.60269 2.92681 0.54584 -2.20783 -0.00927 -2.76295 2.59545 -0.15823 0.12081 3.11378 -0.91758 2.07539 2.23843 -1.05769 -1.17056 1.87713 0.28566 -2.94984 0.30843 -3.05983 -0.84027 -0.77931 -2.28230 -0.09607 1.84145 -2.83034 1.94986 -2.14710 -0.20958 0.14805 -2.81519 1.44065 -0.82638 -3.09649 1.20213 -1.06140 2.52796 -1.47947 -2.92576 0.85668 0.90779 -3.09964 1.73725 -0.76350 0.79204 -1.17093 0.98453 -3.05735 1.74760 -0.40630 -2.64419 1.82988 -0.43737 -2.49717 1.51875 -0.03089 -2.29815 -1.66316 0.44830 0.24922 2.36068 2.89814 -1.27359 0.10331 0.58662 -0.55247 -2.07374 2.18346 -0.63038 -2.81752 1.39509 1.19128 -0.94384 -3.00228 0.09052 1.57768 0.74210 -2.17012 1.96568 -2.83035 2.61726 -0.29496 -1.46161 0.02554 -0.81004 2.56093 -1.60018 -0.11302 -0.94860 2.42237 0.54851 -0.15859 -1.67744 2.63127 0.95650 2.82620 1.52079 -2.61750 -0.26866 -1.25893 1.62045 -2.96488 0.27349 -2.45170 0.42768 2.12553 -0.91928 1.70770 -1.69610 0.00175 -3.04306 0.16046 -0.93885 -0.32338 1.72997 -2.65670 1.26018 -1.55530 -0.23522 2.99555 2.38737 -0.42811 0.89197 -2.16044 -1.96851 1.49919 2.81927 -0.23314 -0.55512 -0.06202 0.56642 -2.11747 2.26967 -3.12162 -1.02712 1.09698 -1.55920 0.53531 2.65941 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 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0.1176703 0.0533286 0.0432790 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1120 1119 1120 1120 1120 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -2152.18843105693 -2152.18843105683 0.000000000094 -2152.18843105693 -0.000000000098 -2152.18843106 3 1.797254234471e+03 -1.493322284417e+04 6.007078995322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14761263221 LenY= 14759939571 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10704 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-13 1.00D-09 XBig12= 1.16D+03 1.21D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-13 1.00D-09 XBig12= 1.19D+03 3.35D+00. 105 vectors produced by pass 2 Test12= 1.22D-13 1.00D-09 XBig12= 2.42D+01 4.13D-01. 105 vectors produced by pass 3 Test12= 1.22D-13 1.00D-09 XBig12= 7.94D-01 4.36D-02. 105 vectors produced by pass 4 Test12= 1.22D-13 1.00D-09 XBig12= 8.82D-03 6.93D-03. 105 vectors produced by pass 5 Test12= 1.22D-13 1.00D-09 XBig12= 5.49D-05 3.50D-04. 100 vectors produced by pass 6 Test12= 1.22D-13 1.00D-09 XBig12= 1.95D-07 1.97D-05. 46 vectors produced by pass 7 Test12= 1.22D-13 1.00D-09 XBig12= 7.69D-10 1.11D-06. 14 vectors produced by pass 8 Test12= 1.22D-13 1.00D-09 XBig12= 2.18D-12 5.68D-08. 3 vectors produced by pass 9 Test12= 1.22D-13 1.00D-09 XBig12= 3.01D-14 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.32D-14 Solved reduced A of dimension 793 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 374.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.019 -3.702 349.556 6.833 7.240 291.648 964.524 -10.792 876.194 52.633 22.973 896.072 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT152180.600S 2024-11-20T09:46:34.000 -18.81624 -18.81318 -18.79863 -18.79573 -18.79363 -18.79306 -18.79105 -18.78993 -18.78991 -18.78919 -18.78782 -18.78770 -18.78653 -18.78576 -18.78536 -18.78506 -18.78331 -18.78323 -18.78267 -18.77923 -18.77761 -9.92160 -3.67793 -2.41763 -2.41361 -2.40682 -2.40323 -2.40101 -2.39982 -1.96225 -1.94039 -1.93840 -1.45070 -1.44538 -1.44211 -1.43934 -1.43819 -1.43694 -1.43466 -1.43418 -1.43396 -1.43316 -1.43293 -1.43103 -1.42928 -1.42737 -1.42675 -1.42487 -1.41955 -1.41669 -0.81215 -0.80202 -0.77354 -0.76976 -0.74390 -0.73723 -0.73512 -0.72818 -0.72189 -0.71180 -0.70818 -0.70378 -0.70360 -0.70281 -0.70094 -0.69997 -0.69930 -0.69775 -0.69641 -0.69480 -0.69289 -0.47078 -0.33351 -0.29173 -0.27399 -0.25743 -0.25619 -0.25027 -0.24758 -0.24563 -0.23154 -0.21930 -0.21846 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Pt Mo Mo Mo Mo Mo O O O O O O O O O O O O H H Mo O O O O O O O O H O C H H H 0.602462 1.868669 1.797975 1.394488 1.828634 1.440952 -0.789003 -0.665688 -0.597789 -0.715881 -0.785121 -0.802660 -0.629718 -0.799405 -0.740113 -0.636074 -0.595378 -0.587608 0.393808 0.351750 1.849587 -0.722265 -0.628063 -0.612607 -0.631925 -0.607468 -0.786163 -0.652653 -0.592248 0.394588 -0.644995 0.109469 0.051607 0.077824 0.061011 -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 O C 0.602462 1.868669 1.797975 1.394488 1.828634 1.440952 -0.394415 -0.665688 -0.597789 -0.322072 -0.785121 -0.802660 -0.629718 -0.799405 -0.388364 -0.636074 -0.595378 -0.587608 1.849587 -0.722265 -0.628063 -0.612607 -0.631925 -0.607468 -0.786163 -0.652653 -0.592248 -0.644995 0.299911 -2.00000 -4.31113768e-01 -6.11354679e-01 -1.00615185e+00 4.82019166e+02 -3.70156574e+00 3.49555829e+02 6.83278299e+00 7.23957010e+00 2.91647825e+02 -6.2158 -3.1141 -0.0002 0.0002 0.0003 1.2654 21.9397 26.9248 42.1188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9123 26.8617 42.1071 45.1613 47.9746 57.1160 65.3157 71.1314 79.5771 83.7953 91.5945 95.3828 100.2648 105.7660 113.1776 114.4964 122.2023 136.1178 150.8392 160.6798 162.7068 171.4357 182.1700 183.3040 188.0110 188.9446 195.4587 196.3342 198.4669 201.3690 208.1490 210.5542 226.4276 237.5027 244.2545 253.4786 259.0540 266.5014 279.5894 288.4430 296.5438 304.9366 317.4785 326.4293 330.8366 334.0563 342.8060 344.7650 351.6286 360.2860 363.1901 364.8222 367.7991 369.8303 371.9588 379.8156 401.9885 419.6415 447.4317 483.7400 495.8094 508.2039 515.2953 520.3523 539.2358 562.6516 568.7837 649.8497 669.5742 699.2378 775.6251 807.8644 835.5324 890.4105 893.3422 939.8142 942.1899 946.0022 948.2394 952.9141 956.3184 966.0684 975.3386 976.1781 981.0991 986.2070 992.5571 1076.9684 1177.6009 1193.4799 1462.7359 1476.0553 1483.9586 3000.9461 3095.6545 3101.1382 3741.6981 3825.4874 3848.8054 21.7369 21.3924 24.0008 22.4378 21.3218 16.4765 21.9741 23.2784 15.8841 17.5422 12.0245 16.9150 16.0994 13.8298 5.9297 15.6478 3.8471 8.1288 14.4326 16.9977 21.4878 17.9117 13.7234 19.3220 7.7968 3.6111 3.3825 7.9293 8.5369 5.0815 12.4387 14.7335 15.8428 17.0800 7.4207 11.2604 15.2457 12.6725 7.8683 10.8486 7.9013 10.8658 9.4387 7.2856 8.6297 12.8803 7.9240 8.8844 11.5570 12.3774 12.0224 12.0755 10.9599 13.8514 7.8927 10.3317 11.6244 12.1836 11.7351 6.4082 1.9386 9.0526 2.1557 13.6060 2.5437 1.9347 1.6643 12.7052 1.2640 14.9398 14.6820 14.1353 15.1234 1.2043 1.2179 15.1390 16.1070 17.9799 9.4215 15.8072 18.7713 15.8205 16.5928 16.9318 13.3712 15.2699 16.6482 9.6154 1.3080 1.3378 1.1268 1.0437 1.0435 1.0285 1.1047 1.1066 1.0661 1.0664 1.0661 0.0061 0.0091 0.0251 0.0270 0.0289 0.0317 0.0552 0.0694 0.0593 0.0726 0.0594 0.0907 0.0954 0.0912 0.0448 0.1209 0.0338 0.0887 0.1935 0.2586 0.3352 0.3102 0.2683 0.3825 0.1624 0.0760 0.0761 0.1801 0.1981 0.1214 0.3175 0.3848 0.4786 0.5676 0.2608 0.4263 0.6028 0.5303 0.3624 0.5318 0.4094 0.5953 0.5605 0.4574 0.5565 0.8469 0.5486 0.6222 0.8419 0.9466 0.9343 0.9469 0.8735 1.1162 0.6434 0.8782 1.1067 1.2641 1.3842 0.8835 0.2808 1.3775 0.3372 2.1706 0.4358 0.3609 0.3172 3.1612 0.3339 4.3037 5.2040 5.4354 6.2205 0.5626 0.5727 7.8783 8.4245 9.4803 4.9912 8.4569 10.1146 8.6994 9.3000 9.5063 7.5831 8.7503 9.6634 6.5709 1.0687 1.1227 1.4205 1.3398 1.3539 5.4571 6.2376 6.2704 8.7938 9.1948 9.3048 0.3440 0.1301 0.1610 0.6929 1.4572 1.0128 0.4685 0.5088 0.0496 0.1418 0.0969 0.6206 0.9312 0.6049 0.3496 0.8061 0.1021 0.3682 0.4150 1.7450 0.1953 1.1309 7.4139 0.9632 0.4849 0.5084 0.2012 0.9968 0.6253 1.1340 1.6467 7.8803 28.1363 3.9628 14.4541 21.4200 7.5335 15.3253 27.6444 31.8171 14.7961 8.1625 102.6370 29.4810 0.4367 12.3713 9.3776 26.0946 4.6416 6.0082 9.7007 2.7123 9.9067 9.8580 39.7980 13.6897 36.8716 10.7309 77.7031 24.9828 2.8420 51.8313 1.6003 15.6891 22.0760 236.6470 130.1775 10.7923 3.4043 620.3192 2177.1663 77.1125 327.4079 61.5707 42.8422 193.2901 3.5355 111.7781 30.9236 191.8852 477.0722 237.0194 304.8550 43.0074 392.0020 172.1499 87.5072 136.1778 0.3453 1.9435 7.2732 4.1248 2.4951 71.1371 15.3985 12.2150 57.5871 58.8838 48.2277 -0.02 0.02 -0.09 -0.02 0.02 0.15 0.08 0.02 0.00 -0.02 -0.03 0.08 0.04 -0.00 -0.13 -0.05 -0.01 -0.11 -0.02 -0.03 -0.01 0.03 0.05 0.24 0.02 0.03 0.16 0.05 0.00 0.01 -0.00 -0.08 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0.337535 38 0.138190e+01 0.140477 0.323461 39 0.135034e+01 0.130443 0.300356 40 0.133084e+01 0.124125 0.285809 41 0.131417e+01 0.118652 0.273205 42 0.129798e+01 0.113269 0.260813 43 0.127566e+01 0.105735 0.243464 44 0.126097e+01 0.100703 0.231878 45 0.125408e+01 0.098325 0.226401 46 0.124919e+01 0.096627 0.222492 47 0.123645e+01 0.092176 0.212242 48 0.123370e+01 0.091210 0.210020 49 0.122438e+01 0.087916 0.202435 50 0.121324e+01 0.083947 0.193296 51 0.120965e+01 0.082660 0.190333 52 0.120767e+01 0.081947 0.188689 53 0.120410e+01 0.080662 0.185732 54 0.120171e+01 0.079799 0.183743 55 0.119923e+01 0.078904 0.181684 56 0.119041e+01 0.075697 0.174299 57 0.116785e+01 0.067386 0.155161 58 0.115206e+01 0.061473 0.141548 59 0.113048e+01 0.053264 0.122644 60 0.110726e+01 0.044250 0.101890 61 0.110058e+01 0.041623 0.095839 62 0.109419e+01 0.039094 0.090017 63 0.109074e+01 0.037720 0.086853 64 0.108836e+01 0.036771 0.084668 65 0.108004e+01 0.033441 0.077002 66 0.107089e+01 0.029743 0.068486 67 0.106868e+01 0.028846 0.066421 0.100000e+01 0.000000 0.000000 0.150562e+10 9.177715 21.132470 0.526642e+08 7.721516 17.779447 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0958 -1.5539 -2.5574 3.1868 -432.7676 -359.1933 -312.3771 -3.0674 -1.0595 1.1166 -64.6549 8.9193 55.7356 -3.0674 -1.0595 1.1166 -128.1563 -63.2075 -12.4774 19.9305 -32.6446 -18.9871 -24.9035 -24.7758 -17.1991 29.0939 -18477.6387 -6897.8749 -2582.9526 280.5642 -20.1991 -64.9132 -64.6748 28.8379 -19.1555 -3761.5522 -3051.2070 -1502.1815 -46.1004 2.0715 -61.3500 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