Gaussian 09 GINC-KIMIK6007 EGARCIA opt freq EM64L-G09RevD.01 4-Oct-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(maxstep=17,modredundant) B3LYP genecp SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3 nosymm scf(xqc,maxcyc=512) 548.195911 1 1 AuxInfo=1/0/N:18,43,60,56,58,7,36,54,55,38,5,9,2,15,14,53,4,3,12,1,41,40;24,28,32,23;49,44;22/E:(4,5)(8,9);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.3,16.3,17.3,18.3,20.3,21.3,22.2;;;/rA:63nC3C3C3C3C3HC3HCHHCHC3CHHCHHHAuP4CHHHCHHHCHHHC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;s2;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s5s7;s36;s4s7;s38;s15;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s1;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:-.828,-.3894,-.1724;.0955,.6024,-.0697;-.3584,2.0189,-.0358;-1.6423,2.3745,-.5124;.458,3.0426,.4786;1.4418,2.7848,.8633;-1.2316,4.7089,.0239;-1.5729,5.7403,.043;-2.541,1.2813,-1.0349;-2.3026,1.0885,-2.0912;-3.5935,1.5801,-.9991;-2.3391,-.0487,-.2959;-2.8101,-.8478,-.8798;-2.8648,-.1399,1.1074;-3.4903,-1.3088,1.5329;-3.5784,-1.4925,2.605;-3.4175,-2.1989,.9074;-2.7855,1.0282,2.0363;-3.1606,.7794,3.0314;-3.3603,1.8697,1.6315;-1.7514,1.3789,2.1117;2.1469,.2101,-.0347;4.4698,-.1804,-.0104;5.3867,.866,1.1919;5.2263,1.9207,.9501;6.4584,.6442,1.1573;5.0091,.6778,2.2012;5.3134,.1398,-1.6124;4.8942,-.5151,-2.3819;6.3897,-.0432,-1.5262;5.1444,1.1792,-1.9086;4.9633,-1.8977,.4229;4.5686,-2.1505,1.4112;6.0541,-1.9947,.432;4.5434,-2.5934,-.3095;.0297,4.3711,.5161;.6818,5.1376,.9262;-2.0605,3.7046,-.4862;-3.0512,3.957,-.8587;-4.7383,-.8965,1.2778;-6.0184,-.6209,1.0934;-6.0465,-.0632,.2546;-6.794,-1.8251,.8955;-5.8927,.7622,-1.1368;-6.4023,-2.4167,.0615;-6.7327,-2.4016,1.8192;-7.8332,-1.5481,.7033;-6.5824,1.4298,-1.2848;-5.7387,-.034,-2.3263;-4.9683,-.7746,-2.1034;-6.6704,-.5475,-2.5878;-5.407,.5873,-3.164;-.5181,-1.8977,-.1966;-.3988,-2.5658,-1.4155;-.3564,-2.5958,1.0001;-.1186,-3.9319,-1.4377;-.5271,-2.0153,-2.3588;-.0752,-3.9621,.9781;-.4502,-2.0693,1.9609;.0436,-4.6303,-.2405;-.0253,-4.4588,-2.3984;.0526,-4.5122,1.9218;.2645,-5.7074,-.2582;/R:/0/N:18,43,24,28,32,60,56,58,7,36,54,55,38,5,9,15,14,53,4,3,12,1,2,22,41,23,40;49,44/E:(3,4,5)(7,8)(11,12);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.3,26.4,27.2; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-93568.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB chk=Ph-TS2b-8transoid.chk #p opt=(maxstep=17,modredundant) B3LYP genecp SCRF=(PCM,Solvent=Dichlo 1/8=17,14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=17,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/8=17,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq B F 15 40 B F 40 41 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 12 12 12 12 12 1 12 1 12 1 1 12 1 12 12 1 1 12 1 1 1 197 31 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 1 16 1 12 16 1 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 1 0 0 1 1 0 1 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 1 0 1 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 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 /mnt/data/applications/G09/g09/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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 5 5 7 7 7 9 9 9 12 12 14 14 15 15 15 18 18 18 22 23 23 23 24 24 24 28 28 28 32 32 32 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 12 53 3 22 4 5 9 38 6 36 8 36 38 10 11 12 13 14 15 18 16 17 40 19 20 21 23 24 28 32 25 26 27 29 30 31 33 34 35 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.3591 1.5539 1.54 1.4878 2.0888 1.4149 1.4068 1.5086 1.3945 1.0873 1.3963 1.0865 1.3955 1.3986 1.0999 1.0946 1.5349 1.096 1.5013 1.3923 1.4946 1.0912 1.0904 1.3388 1.0921 1.0966 1.0946 2.3556 1.8388 1.8387 1.8386 1.0939 1.095 1.0939 1.0939 1.0952 1.0939 1.0939 1.0951 1.0939 1.0867 1.0881 1.3224 1.0077 1.446 1.6251 1.095 1.0906 1.0925 0.9713 1.4396 1.0916 1.0955 1.0944 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A106 A107 A108 A109 A110 A111 2 2 12 1 1 3 2 2 4 3 3 9 3 3 6 8 8 36 4 4 4 10 10 11 1 1 1 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 19 19 20 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 5 5 7 4 4 7 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 1 1 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 38 38 38 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 12 53 53 3 22 22 4 5 5 9 38 38 6 36 36 36 38 38 10 11 12 11 12 12 9 13 14 13 14 14 15 18 18 16 17 40 17 40 40 19 20 21 20 21 21 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 7 37 37 7 39 39 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 120.4535 125.3884 114.1541 119.287 122.1122 118.5541 120.5573 121.6079 117.8315 118.3689 120.3653 121.2641 118.8093 121.6106 119.5777 120.5036 120.1224 119.372 109.2986 111.3304 112.5104 106.7164 106.3751 110.3178 110.8649 107.4823 104.6467 108.5924 117.1663 107.6464 119.6041 120.9936 119.3379 118.5493 118.6835 95.8581 115.5616 99.4287 101.7886 111.7221 110.0296 110.0836 109.3379 109.5532 105.9468 113.8384 114.4932 114.9589 103.9952 104.098 104.1682 109.3277 110.6173 109.4639 109.381 108.6162 109.4028 109.4396 110.6856 109.2962 109.3893 108.6114 109.3855 109.3884 110.616 109.4648 109.3543 108.6236 109.362 119.8773 119.8115 120.3109 120.9322 119.2016 119.8625 104.9806 111.3902 109.389 111.2406 107.109 108.8581 109.837 110.0771 109.6606 114.3506 115.8921 109.2819 106.3784 111.4406 110.5411 109.3241 109.1202 109.9455 119.9972 120.0043 119.9985 120.0086 119.9808 120.0105 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A112 A113 A114 A115 A116 A117 2 15 41 2 15 41 22 40 42 22 40 42 23 41 44 23 41 44 56 7 1 56 7 1 -1 -1 -1 -2 -2 -2 181.1175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 186.5734 172.7167 179.232 181.4969 177.7451 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 12 12 53 53 2 2 2 53 53 53 2 2 12 12 1 1 22 22 1 1 1 3 3 3 2 2 5 5 2 2 4 4 3 3 3 38 38 38 3 3 9 9 3 3 6 6 8 8 38 38 8 8 36 36 4 4 4 10 10 10 11 11 11 1 1 9 9 13 13 12 12 12 18 18 18 12 12 12 15 15 15 14 14 16 16 17 17 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 1 1 55 55 1 1 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 2 2 2 2 12 12 12 12 12 12 53 53 53 53 3 3 3 3 23 23 23 23 23 23 4 4 4 4 5 5 5 5 9 9 9 9 9 9 38 38 38 38 36 36 36 36 36 36 36 36 38 38 38 38 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 41 41 41 41 41 41 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 3 22 3 22 9 13 14 9 13 14 54 55 54 55 4 5 4 5 24 28 32 24 28 32 9 38 9 38 6 36 6 36 10 11 12 10 11 12 7 39 7 39 7 37 7 37 5 37 5 37 4 39 4 39 1 13 14 1 13 14 1 13 14 15 18 15 18 15 18 16 17 40 16 17 40 19 20 21 19 20 21 42 43 42 43 42 43 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 1.8112 -175.6643 -178.957 3.5675 31.4605 150.0012 -95.743 -147.8532 -29.3125 84.9434 -95.5168 84.4779 83.7574 -96.2479 -19.6354 159.6874 157.9303 -22.7469 -139.6365 101.3836 -19.4295 43.1456 -75.8343 163.3525 0.8521 -179.6145 -178.4957 1.0377 -0.2693 -179.6985 179.0713 -0.358 -84.8695 157.4907 33.0651 95.6014 -22.0383 -146.4639 -0.7832 179.9221 178.7365 -0.5582 -0.5928 179.5829 179.9823 0.158 -179.6614 0.162 0.8644 -179.3122 -179.6603 -0.3703 -0.1841 179.106 -47.3927 -165.2593 72.5918 72.254 -45.6126 -167.7616 -172.3745 69.7589 -52.39 -97.0774 85.8613 139.6997 -37.3616 17.0628 -159.9984 160.6706 11.6239 -95.2481 -22.2191 -171.2658 81.8621 -176.8764 61.4799 -54.9214 6.0547 -115.5891 128.0096 36.4489 154.8835 157.0663 -84.4992 -85.1434 33.2911 -59.3146 -179.8245 59.5507 65.9424 -54.5675 -175.1923 174.7679 54.258 -66.3669 -60.3966 178.9678 58.4296 174.7652 54.1296 -66.4086 65.9917 -54.644 -175.1821 -58.3892 -178.9043 60.5219 66.8174 -53.6976 -174.2714 175.5151 55.0 -65.5737 -151.5438 78.4475 90.7972 -39.2115 -56.0331 64.0053 -177.4966 59.5717 179.61 -61.8919 -48.1628 70.9134 -166.5035 -179.1113 -60.035 62.5481 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0055 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1.70e-01 1.00e-07 1.00e-06 346 378 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. Berny optimization. local minimum Step number 28 out of a maximum of 346 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00260 0.00322 0.00363 0.00545 0.00648 0.00655 0.00668 0.00720 0.00863 0.00979 0.01027 0.01107 0.01140 0.01387 0.01501 0.01617 0.01635 0.01690 0.01751 0.02003 0.02066 0.02100 0.02125 0.02133 0.02136 0.02144 0.02148 0.02154 0.02154 0.02155 0.02159 0.02161 0.02195 0.02230 0.02420 0.02612 0.02789 0.03660 0.04088 0.04210 0.04397 0.04696 0.04956 0.05282 0.05344 0.05830 0.05831 0.05854 0.06006 0.06010 0.06035 0.06130 0.06913 0.07095 0.07380 0.07454 0.07517 0.07611 0.07665 0.07998 0.08112 0.08533 0.08575 0.08967 0.09289 0.09387 0.10120 0.10518 0.10717 0.11693 0.11959 0.13634 0.14278 0.14680 0.15567 0.15748 0.15782 0.15864 0.15969 0.15979 0.15983 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16009 0.16015 0.16022 0.16038 0.16058 0.16128 0.16176 0.16201 0.16273 0.16621 0.16753 0.17798 0.18148 0.19138 0.21216 0.22003 0.22010 0.22084 0.22557 0.23172 0.23313 0.23347 0.23594 0.24302 0.24696 0.24912 0.25466 0.26078 0.27746 0.27922 0.28809 0.30866 0.31282 0.32157 0.32825 0.33039 0.33701 0.33712 0.33718 0.33727 0.33738 0.33996 0.34146 0.34172 0.34188 0.34224 0.34232 0.34248 0.34263 0.34296 0.34309 0.34363 0.34366 0.34367 0.34369 0.34374 0.34389 0.34549 0.34572 0.34673 0.34748 0.34789 0.34929 0.35034 0.35126 0.35198 0.35219 0.37683 0.39522 0.39750 0.40482 0.41442 0.41835 0.42169 0.43279 0.44431 0.45349 0.46094 0.46178 0.46395 0.46449 0.46502 0.46609 0.47021 0.47301 0.53107 0.61659 0.66199 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.33366943e-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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 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 A116 A117 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 2.57508 2.93619 2.81200 2.80259 3.94564 2.67364 2.65900 2.85172 2.63568 2.05467 2.63734 2.05319 2.63821 2.64240 2.07822 2.06826 2.89591 2.06772 2.83764 2.63358 2.82084 2.06168 2.06127 2.53001 2.06373 2.07203 2.07055 4.44022 3.47378 3.47418 3.47413 2.06714 2.06922 2.06718 2.06708 2.06955 2.06712 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-0.00010 0.00003 -0.00011 -0.00010 -0.00008 -0.00010 -0.00008 -0.00006 -0.00008 -0.00009 -0.00007 -0.00009 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00011 0.00009 0.00010 0.00010 0.00009 0.00009 0.00007 0.00005 0.00006 -0.00061 -0.00037 -0.00058 -0.00034 0.00047 0.00050 0.00051 0.00030 0.00033 0.00034 0.00010 0.00010 0.00011 0.00037 0.00038 0.00038 0.00003 0.00002 -0.00008 -0.00008 -0.00002 -0.00003 0.00009 0.00008 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00004 -0.00003 -0.00003 0.00004 0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00003 0.00000 2.57509 2.93618 2.81197 2.80260 3.94563 2.67363 2.65900 2.85172 2.63568 2.05467 2.63734 2.05319 2.63821 2.64240 2.07821 2.06826 2.89591 2.06772 2.83760 2.63360 2.82085 2.06168 2.06127 2.53001 2.06373 2.07204 2.07054 4.44023 3.47378 3.47418 3.47413 2.06714 2.06922 2.06718 2.06708 2.06955 2.06712 2.06720 2.06932 2.06710 2.05338 2.05605 2.49891 1.90238 2.73269 3.08833 2.06967 2.06089 2.06476 1.83562 2.72119 2.06288 2.07025 2.06807 2.65632 2.65894 2.63863 2.05478 2.63791 2.05187 2.64178 2.05355 2.64107 2.05373 2.05307 2.10835 2.15558 2.01888 2.08331 2.09236 2.10543 2.10635 2.11656 2.06022 2.06937 2.09832 2.11547 2.07140 2.12045 2.09132 2.10222 2.09568 2.08527 1.90312 1.94176 1.97048 1.86295 1.85848 1.92190 1.94154 1.88846 1.79424 1.89830 2.05428 1.87924 2.08078 2.10753 2.09451 2.06325 2.05860 1.69465 2.01565 1.75815 1.76863 1.95157 1.92580 1.91423 1.91154 1.90910 1.84874 2.00696 2.00207 1.97913 1.81605 1.81810 1.81979 1.90865 1.92958 1.91054 1.90912 1.89618 1.90943 1.90941 1.93146 1.90796 1.90968 1.89590 1.90906 1.90625 1.93280 1.90898 1.90955 1.89375 1.91207 2.09165 2.09192 2.09961 2.11035 2.08048 2.09232 1.81504 1.94365 1.91068 1.94138 1.86938 1.90025 1.91696 1.92070 1.91437 1.97684 2.02619 1.90415 1.85693 1.94495 1.92953 1.90910 1.90310 1.91883 2.11227 2.10917 2.06172 2.11112 2.08715 2.08456 2.11185 2.07432 2.09699 2.09804 2.08912 2.09602 2.09721 2.08889 2.09703 2.08606 2.09794 2.09915 3.11033 3.24839 2.99739 3.12717 3.13553 3.13081 0.04171 -3.03098 -3.06940 0.14110 0.51242 2.59659 -1.70163 -2.65738 -0.57321 1.41176 -2.20053 0.94918 0.97012 -2.16335 -0.31940 2.81078 2.75276 -0.40024 -2.61274 1.55900 -0.51700 0.61016 -1.50128 2.70590 -0.00995 3.13989 -3.14049 0.00934 0.00586 -3.12867 3.13634 0.00181 -1.48739 2.74569 0.57455 1.64588 -0.40423 -2.57537 -0.00989 3.14015 3.14016 0.00702 -0.01256 3.13376 3.13618 -0.00069 -3.13432 0.00252 0.01203 -3.13431 -3.13778 -0.00469 -0.00092 3.13216 -0.79372 -2.87201 1.26934 1.29414 -0.78416 -2.92599 -2.97569 1.22920 -0.91263 -1.57493 1.59543 2.56825 -0.54457 0.41675 -2.69606 2.80452 0.24101 -1.62429 -0.36563 -2.92914 1.48875 -3.11740 1.03367 -0.99645 0.05320 -2.07892 2.17415 0.43410 2.49148 2.54840 -1.67740 -1.67431 0.38307 -1.05199 3.12815 1.02351 1.15247 -0.95058 -3.05522 3.05448 0.95143 -1.15321 -1.02234 -3.12775 1.05173 3.05332 0.94791 -1.15580 1.15255 -0.95286 -3.05657 -1.04444 3.13470 1.02575 1.14999 -0.95406 -3.06301 3.04925 0.94520 -1.16375 -2.45924 1.56325 1.78075 -0.47996 -0.95714 1.13777 -3.07657 1.04021 3.13511 -1.07922 -0.89370 1.18595 -2.95774 3.13068 -1.07285 1.06664 3.11996 0.00721 -0.02954 3.14090 -3.12193 0.02694 0.02756 -3.10676 0.01337 -3.12298 3.12615 -0.01019 -0.00937 -3.14079 3.12486 -0.00657 0.00559 3.13795 -3.14128 -0.00892 -0.00756 -3.13991 3.12382 -0.00853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001345 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.527953e-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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 5 5 7 7 7 9 9 9 12 12 14 14 15 15 15 18 18 18 22 23 23 23 24 24 24 28 28 28 32 32 32 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 12 53 3 22 4 5 9 38 6 36 8 36 38 10 11 12 13 14 15 18 16 17 40 19 20 21 23 24 28 32 25 26 27 29 30 31 33 34 35 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.3627 1.5538 1.488 1.4831 2.0879 1.4148 1.4071 1.5091 1.3947 1.0873 1.3956 1.0865 1.3961 1.3983 1.0997 1.0945 1.5325 1.0942 1.5016 1.3936 1.4927 1.091 1.0908 1.3388 1.0921 1.0965 1.0957 2.3497 1.8382 1.8385 1.8384 1.0939 1.095 1.0939 1.0939 1.0952 1.0939 1.0939 1.095 1.0939 1.0866 1.088 1.3224 1.0067 1.4461 1.6343 1.0952 1.0906 1.0926 0.9714 1.44 1.0916 1.0955 1.0944 1.4057 1.407 1.3963 1.0873 1.3959 1.0858 1.398 1.0867 1.3976 1.0868 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0014|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A106 A107 A108 A109 A110 A111 2 2 12 1 1 3 2 2 4 3 3 9 3 3 6 8 8 36 4 4 4 10 10 11 1 1 1 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 19 19 20 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 5 5 7 4 4 7 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 1 1 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 38 38 38 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 12 53 53 3 22 22 4 5 5 9 38 38 6 36 36 36 38 38 10 11 12 11 12 12 9 13 14 13 14 14 15 18 18 16 17 40 17 40 40 19 20 21 20 21 21 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 7 37 37 7 39 39 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 120.7988 123.5068 115.6731 119.3658 119.8821 120.633 120.6855 121.2696 118.0418 118.5662 120.2247 121.2073 118.6821 121.4932 119.8235 120.4487 120.0739 119.4769 109.0403 111.2555 112.9006 106.739 106.4827 110.1172 111.2422 108.2017 102.8045 108.7635 117.7018 107.6708 119.2191 120.7537 120.0068 118.2173 117.9501 97.0918 115.4897 100.7346 101.3317 111.8164 110.3433 109.6743 109.5242 109.3826 105.925 114.9913 114.7077 113.3967 104.0544 104.1677 104.2665 109.3592 110.5566 109.4645 109.385 108.6433 109.402 109.3995 110.6662 109.3179 109.4166 108.6266 109.3815 109.2197 110.7408 109.3771 109.4087 108.504 109.5536 119.8428 119.858 120.2986 120.9145 119.2023 119.8814 104.0006 111.3623 109.4776 111.2321 107.1063 108.877 109.8336 110.0497 109.6852 113.2743 116.094 109.1 106.394 111.4368 110.5542 109.3833 109.0404 109.9406 121.0247 120.8456 118.1281 120.958 119.585 119.4365 120.9997 118.8503 120.1486 120.2086 119.6979 120.0928 120.1615 119.6847 120.1513 119.5223 120.2028 120.2727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A112 A113 A114 A115 A116 2 15 41 2 15 22 40 42 22 40 23 41 44 23 41 56 7 1 56 7 -1 -1 -1 -2 -2 178.2112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 186.1182 171.7314 179.1739 179.6552 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 12 12 53 53 2 2 2 53 53 53 2 2 12 12 1 1 22 22 1 1 1 3 3 3 2 2 5 5 2 2 4 4 3 3 3 38 38 38 3 3 9 9 3 3 6 6 8 8 38 38 8 8 36 36 4 4 4 10 10 10 11 11 11 1 1 9 9 13 13 12 12 12 18 18 18 12 12 12 15 15 15 14 14 16 16 17 17 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 1 1 55 55 1 1 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 2 2 2 2 12 12 12 12 12 12 53 53 53 53 3 3 3 3 23 23 23 23 23 23 4 4 4 4 5 5 5 5 9 9 9 9 9 9 38 38 38 38 36 36 36 36 36 36 36 36 38 38 38 38 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 41 41 41 41 41 41 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 3 22 3 22 9 13 14 9 13 14 54 55 54 55 4 5 4 5 24 28 32 24 28 32 9 38 9 38 6 36 6 36 10 11 12 10 11 12 7 39 7 39 7 37 7 37 5 37 5 37 4 39 4 39 1 13 14 1 13 14 1 13 14 15 18 15 18 15 18 16 17 40 16 17 40 19 20 21 19 20 21 42 43 42 43 42 43 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 2.3855 -173.6725 -175.8593 8.0828 29.3625 148.7759 -97.4947 -152.2613 -32.848 80.8814 -126.0765 54.3823 55.5963 -123.9448 -18.2986 161.048 157.729 -22.9244 -149.7021 89.3204 -29.6258 34.9502 -86.0273 155.0265 -0.5685 179.9029 -179.9357 0.5357 0.3361 -179.2601 179.6994 0.1032 -85.2224 157.3151 32.9168 94.3013 -23.1611 -147.5595 -0.567 179.9172 179.9171 0.4013 -0.719 179.5516 179.6893 -0.0401 -179.5837 0.1445 0.6889 -179.5829 -179.7813 -0.2687 -0.0528 179.4598 -45.4767 -164.5547 72.7306 74.1478 -44.9302 -167.6449 -170.4956 70.4264 -52.2883 -90.2334 91.4108 147.1521 -31.2037 23.8834 -154.4724 160.6917 13.8055 -93.0621 -20.94 -167.8261 85.3063 -178.6265 59.2088 -57.1085 3.0306 -119.1341 124.5486 24.8695 142.7571 146.0101 -96.1023 -95.9328 21.9548 -60.2689 179.2342 58.6485 66.0362 -54.4607 -175.0464 175.0139 54.517 -66.0686 -58.5743 -179.2055 60.2595 174.9424 54.3111 -66.2238 66.0376 -54.5936 -175.1286 -59.8482 179.5996 58.7653 65.8837 -54.6685 -175.5028 174.7052 54.1529 -66.6813 -140.8691 89.5884 102.0625 -27.48 -54.867 65.1606 -176.3035 59.5823 179.6098 -61.8543 -51.2109 67.9443 -169.4724 179.3537 -61.4911 61.0923 178.7589 0.412 -1.6878 179.9652 -178.8721 1.5451 1.5738 -178.009 0.7648 -178.934 179.1141 -0.5846 -0.5344 -179.9522 179.043 -0.3748 0.3179 179.7907 -179.9845 -0.5118 -0.4314 -179.9038 178.9836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 5 7 9 12 14 15 18 24 28 32 36 38 43 49 53 54 55 56 58 60 6 8 10 11 13 16 17 19 20 21 25 26 27 29 30 31 33 34 35 37 39 40 42 45 46 47 48 50 51 52 57 59 61 62 63 23 41 44 6-31G* 22 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 63 63 63 1.00e+00 60 T Grimme-D3 -0.0744575933 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 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1.51616 1.53122 1.54264 1.55077 1.57332 1.61576 1.63004 1.66164 1.66897 1.67345 1.68673 1.68863 1.70136 1.71618 1.71861 1.75333 1.76486 1.77093 1.78351 1.79663 1.80575 1.80702 1.81984 1.82557 1.83025 1.83989 1.85233 1.87273 1.88500 1.89198 1.89578 1.90609 1.91897 1.93121 1.93543 1.94999 1.95374 1.95853 1.96928 1.98428 1.99085 1.99536 2.00102 2.00904 2.04515 2.04608 2.05370 2.05926 2.07691 2.08727 2.08916 2.09881 2.10532 2.12335 2.12556 2.13741 2.14653 2.14924 2.16237 2.17740 2.18153 2.19277 2.21300 2.21386 2.21847 2.22320 2.22732 2.23925 2.24809 2.24913 2.25317 2.26427 2.26790 2.27067 2.27595 2.28027 2.28646 2.28928 2.29269 2.30636 2.30828 2.32019 2.32244 2.33023 2.33406 2.34394 2.36784 2.37712 2.39027 2.41570 2.42742 2.43334 2.46767 2.49257 2.50689 2.54582 2.55819 2.56912 2.58021 2.60493 2.62733 2.64059 2.65657 2.66185 2.67402 2.71036 2.72314 2.73159 2.73834 2.75838 2.76004 2.76525 2.78461 2.78607 2.79189 2.80262 2.82382 2.84675 2.88050 2.92470 2.97139 3.04750 3.06210 3.17925 3.40271 3.42526 43.65179 43.72837 43.97908 87.92525 -11.7363 -2.5860 -0.4448 12.0260 -17.1765 -167.8860 -174.5485 3.2054 12.0011 -1.7350 102.6938 -48.0157 -54.6782 3.2054 12.0011 -1.7350 -257.0939 12.7885 -12.6961 28.5359 -32.8353 -84.7153 24.0382 -14.8464 8.1353 33.2219 -6883.5480 -5308.0806 -1383.9794 238.1994 577.6517 -8.2562 26.9342 60.5565 -19.1563 -2825.5443 -2143.2842 -1190.3359 -196.1147 10.7680 30.9487 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 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 0 548.195911 AuxInfo=1/0/N:18,43,60,56,58,7,36,54,55,38,5,9,2,15,14,53,4,3,12,1,41,40;24,28,32,23;49,44;22/E:(4,5)(8,9);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.3,16.3,17.3,18.3,20.3,21.3,22.2;;;/rA:63nC3C3C3C3C3HC3HCHHCHC3CHHCHHHAuP4CHHHCHHHCHHHC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;s2;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s5s7;s36;s4s7;s38;s15;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s1;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:-.8658,-.2557,-.1428;.059,.7367,-.0139;-.3905,2.1496,.0219;-1.6741,2.5111,-.4507;.4355,3.166,.5363;1.4222,2.8991,.9069;-1.253,4.8389,.1046;-1.5905,5.8713,.1324;-2.5703,1.4301,-1.0035;-2.3293,1.2723,-2.0649;-3.623,1.7267,-.96;-2.3742,.079,-.3075;-2.8327,-.7026,-.9207;-2.9025,-.0695,1.0902;-3.3835,-1.3091,1.5076;-3.4614,-1.498,2.5793;-3.1529,-2.1803,.893;-2.9502,1.1001,2.0164;-3.3365,.8236,2.9998;-3.5694,1.8986,1.5907;-1.9461,1.5247,2.1265;2.0933,.2666,.0069;4.3672,-.3245,-.0179;5.4657,.7731,.9658;5.4054,1.7924,.5735;6.5026,.4249,.9149;5.1354,.7796,2.0086;5.1372,-.3468,-1.6872;4.5987,-1.0526,-2.3263;6.1896,-.6432,-1.6234;5.0672,.6503,-2.1313;4.692,-2.0049,.6534;4.347,-2.0512,1.6905;5.7613,-2.2378,.6149;4.1352,-2.743,.069;.0113,4.4947,.5862;.6683,5.2572,.9957;-2.0878,3.8424,-.4106;-3.0779,4.102,-.7797;-4.669,-1.1008,1.1969;-5.9599,-1.0318,.9187;-6.0144,-.3459,.1839;-6.4628,-2.2982,.4344;-5.8678,.7467,-1.0226;-5.8839,-2.6521,-.4254;-6.3798,-3.0114,1.2552;-7.5124,-2.1784,.1556;-6.5832,1.4037,-1.0345;-5.7005,.2083,-2.3477;-4.8829,-.5124,-2.2865;-6.6083,-.2999,-2.6909;-5.4268,.9998,-3.0522;-.5278,-1.7042,-.0998;-.9151,-2.5697,-1.1375;.1811,-2.2475,.9874;-.5751,-3.9236,-1.1081;-1.4645,-2.175,-1.9888;.5202,-3.6013,1.0202;.4576,-1.596,1.8108;.1472,-4.4442,-.0303;-.8701,-4.5708,-1.9297;1.0675,-3.9986,1.8709;.4088,-5.4984,-.0059;/R:/0/N:18,43,24,28,32,60,56,58,7,36,54,55,38,5,9,15,14,53,4,3,12,1,2,22,41,23,40;49,44/E:(3,4,5)(7,8)(11,12);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.3,26.4,27.2; 0.1962242 0.0827321 0.0643026 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 502 503 504 504 504 MxSgAt= 63 MxSgA2= 63. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 504 505 505 505 505 MxSgAt= 63 MxSgA2= 63. 1 -4.61740421e+00 -1.01741831e+00 -1.75006481e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 6 6 6 6 6 1 6 1 6 1 1 6 1 6 6 1 1 6 1 1 1 79 15 6 1 1 1 6 1 1 1 6 1 1 1 6 1 6 1 1 8 1 6 8 1 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.002376954 -0.016686492 -0.001014348 0.001706509 -0.002932086 0.000211911 -0.000959987 0.000486520 0.000021334 0.000100530 -0.000522627 -0.000014446 0.000341939 -0.000234514 0.000111373 0.000019180 -0.000031655 -0.000152115 -0.000048960 -0.000247760 -0.000078839 0.000013286 -0.000025967 -0.000046795 0.000532008 0.000167917 0.000003561 0.000009676 -0.000064514 0.000001526 -0.000063297 -0.000078385 0.000096636 -0.002249508 -0.001488314 -0.001224444 0.000727144 0.000219527 0.000374182 -0.000530528 -0.000684033 0.000660328 -0.000166192 -0.000077524 -0.001048770 0.000073430 0.000010277 -0.000068418 0.000954182 0.000014441 0.000257273 0.000385839 -0.000181820 -0.000124464 -0.000002677 0.000023147 0.000002442 -0.000030104 0.000129425 -0.000044412 -0.000055304 -0.000026706 0.000171828 -0.001763600 -0.002930126 -0.000124420 -0.000501782 -0.000337072 0.000068230 -0.000040738 0.000029843 -0.000050835 0.000012337 0.000036686 0.000122786 0.000126650 -0.000074664 -0.000020196 0.000016669 0.000016426 -0.000027905 -0.000004303 0.000090199 -0.000046904 -0.000071376 0.000036208 0.000006170 -0.000122032 -0.000055564 0.000100721 0.000027802 -0.000003552 -0.000136330 -0.000000979 -0.000038523 -0.000077456 -0.000056402 -0.000046400 -0.000030379 -0.000015947 0.000108929 -0.000054112 -0.000134951 0.000025633 0.000095829 -0.000018165 -0.000066877 0.000076237 -0.000012813 -0.000064352 -0.000018891 -0.000075556 0.000251955 -0.000053126 0.000029977 -0.000056043 0.000027996 -0.000003126 0.000264421 0.000010620 -0.000117720 -0.000048087 -0.000057247 0.000044665 -0.000044825 -0.000056137 -0.000152097 -0.000088988 0.000165781 -0.000074826 0.000177339 -0.000138966 0.000326262 0.000055359 -0.000198931 -0.000059684 -0.000007674 0.000010551 -0.000009368 0.000020652 -0.000009470 -0.000015366 0.000070015 -0.000039414 -0.000065849 0.000030725 0.000107228 -0.000203609 -0.000136016 -0.000080088 -0.000009819 -0.000020656 -0.000026102 0.000003200 -0.000067066 -0.000001112 -0.001865917 0.035562698 0.002555159 -0.002162333 0.001367021 -0.010763941 0.000504297 0.000482680 0.011146109 0.000918263 -0.005112647 -0.009350676 0.001009805 -0.003393294 0.007688961 0.001302438 -0.005800496 0.009322454 0.000859632 -0.003310305 -0.008349555 0.002539027 -0.011695689 -0.000143181 -0.000548011 0.004269527 0.007308606 -0.001020578 0.004368997 -0.007220190 -0.001728194 0.008364743 0.000166784 0.035562698 0.003706569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.10349681246 -1563.10349763159 -0.000000819128 -1563.10349763928 -0.000000007694 -1563.10349764050 -0.000000001213 -1563.10349764078 -0.000000000277 -1563.10349764082 -0.000000000040 -1563.10349764 6 1.465011518933e+03 -9.785985425213e+03 3.662474911135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 837116 IEndB= 837116 NGot= 5502926848 MDV= 5502375215 LenX= 5502375215 LenY= 5502106373 Requested convergence on RMS density matrix=1.00D-08 within 128 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 /mnt/data/applications/G09/g09/l716.exe) PT48566.900S Tue Oct 4 16:18:30 2022 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 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 C C C C C H C H C H H C H C C H H C H H H Au P C H H H C H H H C H H H C H C H H O H C O H H H H C H H H C C C C H C H C H H H -0.076976 -0.118820 0.066453 0.118195 -0.202618 0.176720 -0.138445 0.143594 -0.374821 0.176244 0.176848 -0.224170 0.167294 0.297917 -0.598229 0.213180 0.209479 -0.536345 0.186179 0.204319 0.230271 -0.276054 0.636819 -0.655129 0.212598 0.197816 0.212312 -0.653109 0.212403 0.197588 0.212635 -0.656247 0.212816 0.197151 0.213397 -0.150550 0.143653 -0.206136 0.135833 0.362631 -0.660841 0.485367 -0.237603 -0.650497 0.178431 0.196224 0.193348 0.452126 -0.221962 0.182025 0.175795 0.180892 0.101022 -0.171543 -0.166267 -0.143600 0.152858 -0.145402 0.154441 -0.139305 0.146456 0.146212 0.145126 1.00000 -10.24798 -10.22123 -10.20540 -10.20391 -10.20276 -10.19938 -10.19872 -10.19667 -10.19539 -10.19514 -10.19490 -10.19462 -10.19460 -10.19457 -10.19408 -10.19360 -10.19292 -10.19138 -10.18986 -10.18922 -10.18912 -10.18860 -6.59645 -4.75809 -4.75807 -4.75537 -4.15786 -2.34501 -2.32565 -2.32468 -1.07900 -1.05879 -0.89071 -0.86377 -0.85692 -0.81107 -0.79048 -0.78131 -0.76370 -0.75344 -0.74042 -0.73194 -0.72191 -0.71573 -0.71354 -0.71332 -0.71314 -0.65767 -0.63085 -0.61358 -0.59973 -0.59031 -0.57500 -0.56860 -0.56326 -0.54196 -0.53455 -0.52088 -0.51404 -0.50757 -0.49679 -0.48755 -0.47361 -0.46961 -0.46536 -0.46408 -0.46183 -0.46019 -0.45560 -0.45350 -0.44838 -0.44806 -0.43982 -0.43301 -0.42851 -0.42649 -0.42259 -0.42228 -0.42055 -0.41425 -0.40952 -0.40812 -0.40285 -0.39583 -0.38881 -0.38702 -0.38375 -0.36781 -0.36535 -0.36298 -0.36148 -0.36079 -0.35858 -0.35072 -0.34426 -0.33335 -0.32900 -0.32082 -0.30901 -0.30323 -0.30064 -0.29959 -0.28742 -0.27444 -0.26351 -0.25791 -0.25269 -0.24220 -0.21540 -0.09150 -0.04209 -0.02383 -0.01875 -0.01173 -0.00657 -0.00253 -0.00017 0.02272 0.03754 0.04470 0.05314 0.05718 0.06631 0.07504 0.08812 0.09339 0.09665 0.09787 0.10448 0.10550 0.10664 0.11423 0.11573 0.12143 0.12365 0.12463 0.13002 0.13409 0.13678 0.13922 0.14344 0.14455 0.14866 0.15231 0.15436 0.15569 0.15897 0.16056 0.16223 0.16505 0.16747 0.17492 0.17813 0.17843 0.18314 0.18566 0.18698 0.18962 0.19141 0.19519 0.20076 0.20473 0.21570 0.21784 0.22424 0.23263 0.23534 0.23639 0.24444 0.24961 0.25389 0.26108 0.26899 0.27471 0.28175 0.29469 0.29856 0.30526 0.31980 0.32189 0.32847 0.33153 0.34887 0.35387 0.36624 0.37067 0.39687 0.40586 0.41129 0.42853 0.45010 0.45894 0.46435 0.46810 0.47124 0.47776 0.48152 0.49306 0.50208 0.50672 0.51450 0.52250 0.52475 0.53157 0.54136 0.54450 0.55002 0.55383 0.55837 0.56440 0.57109 0.57356 0.58234 0.58890 0.59552 0.59959 0.60638 0.60809 0.61175 0.61451 0.61911 0.62128 0.62456 0.62746 0.63249 0.63794 0.64169 0.64251 0.65295 0.66155 0.67348 0.67592 0.68022 0.68714 0.69019 0.69790 0.69944 0.70102 0.71409 0.72184 0.72848 0.73283 0.73750 0.74355 0.74924 0.76487 0.77224 0.77812 0.78350 0.78521 0.79605 0.80326 0.80396 0.80531 0.81755 0.82152 0.82578 0.83037 0.83422 0.83724 0.83975 0.84314 0.84716 0.85213 0.85350 0.86011 0.86342 0.86893 0.87221 0.87486 0.88107 0.88599 0.88765 0.89247 0.89439 0.89895 0.90137 0.90739 0.90999 0.91663 0.92393 0.92786 0.92958 0.93040 0.93552 0.93625 0.94265 0.94669 0.95579 0.96065 0.96211 0.96283 0.97502 0.98367 0.98644 0.99733 1.00201 1.01137 1.01192 1.02275 1.03419 1.03724 1.04490 1.05166 1.05344 1.06537 1.07183 1.08705 1.08927 1.09497 1.10634 1.11729 1.13000 1.13619 1.14393 1.15331 1.15502 1.15925 1.17185 1.17904 1.19187 1.20927 1.22166 1.23788 1.24101 1.25934 1.26747 1.27979 1.28378 1.30973 1.32232 1.33336 1.34182 1.35382 1.36102 1.38286 1.38909 1.41043 1.42217 1.43152 1.44011 1.44457 1.44905 1.45872 1.46268 1.46789 1.47307 1.47448 1.48302 1.48849 1.49385 1.50761 1.50848 1.52842 1.54249 1.54752 1.55740 1.56900 1.61286 1.63014 1.64889 1.66576 1.67357 1.68725 1.68935 1.69051 1.72013 1.73832 1.75603 1.76311 1.77777 1.78244 1.79565 1.80619 1.81521 1.81744 1.82406 1.82941 1.84681 1.85779 1.87245 1.88403 1.88793 1.90070 1.90808 1.92570 1.93301 1.93658 1.94961 1.95522 1.97056 1.98211 1.98302 1.98670 1.99172 2.00396 2.01261 2.04792 2.05009 2.05544 2.06051 2.07974 2.08796 2.09576 2.09912 2.10274 2.12326 2.12965 2.13488 2.14343 2.14597 2.15809 2.16989 2.19029 2.20461 2.21367 2.21458 2.22105 2.22360 2.23260 2.23952 2.24814 2.24978 2.25368 2.26043 2.26740 2.26824 2.27543 2.27937 2.28498 2.28681 2.29251 2.30240 2.30767 2.31884 2.32372 2.33092 2.33313 2.34061 2.37113 2.37876 2.38413 2.40637 2.42221 2.43080 2.47802 2.49858 2.51402 2.53466 2.56060 2.57214 2.59074 2.61103 2.62860 2.63280 2.64815 2.66183 2.67567 2.70397 2.72025 2.73242 2.74151 2.75633 2.76182 2.77342 2.78087 2.78338 2.79877 2.80656 2.82734 2.85887 2.88297 2.93010 2.97991 3.03145 3.12462 3.18621 3.40132 3.42808 43.65638 43.74927 43.97758 87.92668 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 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 C C C C C H C H C H H C H C C H H C H H H Au P C H H H C H H H C H H H C H C H H O H C O H H H H C H H H C C C C H C H C H H H -0.046166 -0.134922 0.063661 0.117071 -0.201785 0.175630 -0.138173 0.143529 -0.374510 0.176603 0.176012 -0.232109 0.168974 0.302274 -0.601383 0.208791 0.210263 -0.536171 0.186959 0.202682 0.229555 -0.283636 0.637246 -0.655535 0.212894 0.197827 0.212170 -0.653861 0.213497 0.197508 0.212815 -0.657532 0.211946 0.197687 0.214632 -0.150717 0.143643 -0.206418 0.135470 0.361993 -0.659971 0.483615 -0.237314 -0.651673 0.177269 0.196433 0.192998 0.451848 -0.222631 0.183063 0.176009 0.180648 0.114795 -0.193387 -0.162748 -0.141763 0.146429 -0.146276 0.173856 -0.140755 0.146301 0.148488 0.146356 1.00000 -4.44578049e+00 -1.28482695e+00 -3.22088517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.3000 -3.2657 -0.8187 11.7909 -24.9989 -165.4502 -177.2609 -0.1715 17.0990 -0.1948 97.5711 -42.8802 -54.6909 -0.1715 17.0990 -0.1948 -205.3664 -9.2761 -24.0739 18.3419 -45.1869 -109.2064 34.6168 -11.5715 1.2325 14.1376 -7166.9394 -5385.2011 -1291.0882 209.2437 582.2637 112.7883 63.7766 -44.3707 -6.0886 -2679.5847 -2106.4974 -1215.2639 -116.0308 12.7693 38.4940 0 -1563.1034976 5.48E-9 2.523E-4 72.5417125,-31.8803675,-40.661345,-0.1275329,12.7126838,-0.1448565 C01 [X(C24H35Au1O2P1)] -3.3623415 -1.2157388 -0.3756434 0.000008799 -0.000020277 0.000008010 0.000001031 -0.000000234 0.000002132 -0.000009949 -0.000007376 -0.000004353 -0.000005564 0.000005975 0.000000690 0.000005157 0.000001329 0.000002774 -0.000001564 0.000000662 0.000001188 0.000000942 -0.000000739 0.000000467 -0.000001749 -0.000000164 0.000000363 0.000004168 -0.000000564 0.000000641 0.000000760 -0.000000430 -0.000000549 -0.000000617 -0.000003046 -0.000001062 0.000000739 -0.000002389 0.000001873 -0.000001842 -0.000002246 -0.000001888 0.000011089 0.000010736 -0.000008643 -0.001380232 0.000220001 -0.000336440 0.000000168 -0.000001139 -0.000001340 0.000004072 -0.000002745 -0.000000300 -0.000000630 -0.000001142 -0.000001092 -0.000000563 -0.000000599 -0.000000413 -0.000001908 0.000000023 -0.000000898 -0.000000797 0.000000550 -0.000001386 0.000000102 0.000002112 0.000000745 -0.000003043 -0.000003907 0.000002703 -0.000000864 0.000000077 0.000004593 -0.000000562 0.000001898 0.000001607 -0.000000187 0.000001009 0.000003143 -0.000000099 0.000002002 0.000001807 0.000000435 0.000000978 0.000001409 0.000001881 0.000002276 0.000001785 0.000000766 0.000001028 0.000003293 0.000000594 0.000001576 0.000003200 0.000002007 0.000002731 0.000000479 -0.000001233 -0.000000571 0.000001882 -0.000000148 0.000000695 0.000002897 0.000000023 0.000000283 0.000002746 -0.000001765 0.000001581 0.000001872 -0.000001214 0.000000032 0.000000817 0.000000903 -0.000001832 0.000001912 0.000000044 0.000000077 -0.000000663 0.002743066 -0.000285132 0.000622639 -0.001375262 0.000071680 -0.000275053 0.000004537 0.000002644 -0.000007606 -0.000009183 -0.000018431 -0.000010576 0.000007772 0.000006656 -0.000008570 0.000000895 -0.000002678 0.000000133 -0.000002549 0.000000179 -0.000003357 0.000001743 0.000002207 -0.000005183 -0.000006768 -0.000006033 0.000003577 0.000000970 -0.000002328 -0.000001513 0.000002564 0.000000194 -0.000001196 0.000000190 0.000000440 -0.000003538 0.000003425 -0.000000483 -0.000001511 -0.000002490 0.000023903 -0.000009428 -0.000002600 0.000001762 -0.000000632 0.000000444 0.000004049 0.000003507 -0.000001060 0.000001986 -0.000004653 0.000002963 -0.000003054 0.000001664 0.000000341 -0.000002043 0.000003772 -0.000003132 -0.000004009 -0.000000820 0.000004388 -0.000008923 0.000002603 0.000000909 0.000002571 0.000002678 -0.000000503 0.000002243 -0.000002758 0.000000193 0.000004368 -0.000000179 548.195911 AuxInfo=1/0/N:18,43,60,56,58,7,36,54,55,38,5,9,2,15,14,53,4,3,12,1,41,40;24,28,32,23;49,44;22/E:(4,5)(8,9);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.3,16.3,17.3,18.3,20.3,21.3,22.2;;;/rA:63nC3C3C3C3C3HC3HCHHCHC3CHHCHHHAuP4CHHHCHHHCHHHC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;s2;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s5s7;s36;s4s7;s38;s15;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s1;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:-.8658,-.2557,-.1428;.059,.7367,-.0139;-.3905,2.1496,.0219;-1.6741,2.5111,-.4507;.4355,3.166,.5363;1.4222,2.8991,.9069;-1.253,4.8389,.1046;-1.5905,5.8713,.1324;-2.5703,1.4301,-1.0035;-2.3293,1.2723,-2.0649;-3.623,1.7267,-.96;-2.3742,.079,-.3075;-2.8327,-.7026,-.9207;-2.9025,-.0695,1.0902;-3.3835,-1.3091,1.5076;-3.4614,-1.498,2.5793;-3.1529,-2.1803,.893;-2.9502,1.1001,2.0164;-3.3365,.8236,2.9998;-3.5694,1.8986,1.5907;-1.9461,1.5247,2.1265;2.0933,.2666,.0069;4.3672,-.3245,-.0179;5.4658,.7731,.9658;5.4054,1.7924,.5735;6.5026,.4249,.9149;5.1354,.7796,2.0086;5.1372,-.3468,-1.6872;4.5987,-1.0526,-2.3263;6.1896,-.6432,-1.6234;5.0672,.6503,-2.1313;4.692,-2.0049,.6534;4.347,-2.0512,1.6905;5.7613,-2.2378,.6149;4.1352,-2.743,.069;.0113,4.4947,.5862;.6683,5.2572,.9957;-2.0878,3.8424,-.4106;-3.0779,4.102,-.7797;-4.669,-1.1008,1.1969;-5.9599,-1.0318,.9187;-6.0144,-.3459,.1839;-6.4628,-2.2982,.4344;-5.8678,.7467,-1.0226;-5.8839,-2.6521,-.4254;-6.3798,-3.0114,1.2552;-7.5124,-2.1784,.1556;-6.5832,1.4037,-1.0345;-5.7005,.2083,-2.3477;-4.8829,-.5124,-2.2865;-6.6083,-.2999,-2.6909;-5.4268,.9998,-3.0522;-.5278,-1.7042,-.0998;-.9151,-2.5697,-1.1375;.1811,-2.2475,.9874;-.5751,-3.9236,-1.1081;-1.4645,-2.175,-1.9888;.5202,-3.6013,1.0202;.4576,-1.596,1.8108;.1472,-4.4442,-.0303;-.8701,-4.5708,-1.9297;1.0675,-3.9986,1.8709;.4088,-5.4984,-.0059;/R:/0/N:18,43,24,28,32,60,56,58,7,36,54,55,38,5,9,15,14,53,4,3,12,1,2,22,41,23,40;49,44/E:(3,4,5)(7,8)(11,12);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.3,26.4,27.2; Gaussian 09 GINC-KIMIK6007 EGARCIA opt freq EM64L-G09RevD.01 4-Oct-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FTS #p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYP genecp EmpiricalDispersion=GD3 nosymm scf(xqc,maxcyc=512) gfinput gfprint 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 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 0 548.195911 AuxInfo=1/0/N:18,43,60,56,58,7,36,54,55,38,5,9,2,15,14,53,4,3,12,1,41,40;24,28,32,23;49,44;22/E:(4,5)(8,9);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.3,16.3,17.3,18.3,20.3,21.3,22.2;;;/rA:63nC3C3C3C3C3HC3HCHHCHC3CHHCHHHAuP4CHHHCHHHCHHHC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;s2;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s5s7;s36;s4s7;s38;s15;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s1;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:-.8658,-.2557,-.1428;.059,.7367,-.0139;-.3905,2.1496,.0219;-1.6741,2.5111,-.4507;.4355,3.166,.5363;1.4222,2.8991,.9069;-1.253,4.8389,.1046;-1.5905,5.8713,.1324;-2.5703,1.4301,-1.0035;-2.3293,1.2723,-2.0649;-3.623,1.7267,-.96;-2.3742,.079,-.3075;-2.8327,-.7026,-.9207;-2.9025,-.0695,1.0902;-3.3835,-1.3091,1.5076;-3.4614,-1.498,2.5793;-3.1529,-2.1803,.893;-2.9502,1.1001,2.0164;-3.3365,.8236,2.9998;-3.5694,1.8986,1.5907;-1.9461,1.5247,2.1265;2.0933,.2666,.0069;4.3672,-.3245,-.0179;5.4657,.7731,.9658;5.4054,1.7924,.5735;6.5026,.4249,.9149;5.1354,.7796,2.0086;5.1372,-.3468,-1.6872;4.5987,-1.0526,-2.3263;6.1896,-.6432,-1.6234;5.0672,.6503,-2.1313;4.692,-2.0049,.6534;4.347,-2.0512,1.6905;5.7613,-2.2378,.6149;4.1352,-2.743,.069;.0113,4.4947,.5862;.6683,5.2572,.9957;-2.0878,3.8424,-.4106;-3.0779,4.102,-.7797;-4.669,-1.1008,1.1969;-5.9599,-1.0318,.9187;-6.0144,-.3459,.1839;-6.4628,-2.2982,.4344;-5.8678,.7467,-1.0226;-5.8839,-2.6521,-.4254;-6.3798,-3.0114,1.2552;-7.5124,-2.1784,.1556;-6.5832,1.4037,-1.0345;-5.7005,.2083,-2.3477;-4.8829,-.5124,-2.2865;-6.6083,-.2999,-2.6909;-5.4268,.9998,-3.0522;-.5278,-1.7042,-.0998;-.9151,-2.5697,-1.1375;.1811,-2.2475,.9874;-.5751,-3.9236,-1.1081;-1.4645,-2.175,-1.9888;.5202,-3.6013,1.0202;.4576,-1.596,1.8108;.1472,-4.4442,-.0303;-.8701,-4.5708,-1.9297;1.0675,-3.9986,1.8709;.4088,-5.4984,-.0059;/R:/0/N:18,43,24,28,32,60,56,58,7,36,54,55,38,5,9,15,14,53,4,3,12,1,2,22,41,23,40;49,44/E:(3,4,5)(7,8)(11,12);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.3,26.4,27.2; nproc=20 Mem=41GB chk=Ph-TS2b-8transoid.chk #p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geo 1/5=1,8=9,10=4,11=1,14=-1,18=120,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=110,25=1,30=1,70=2201,71=2,72=9,74=-5,116=-2,124=31,140=1/1,2,3 4/5=1/1 5/5=2,7=512,8=3,13=1,38=6,53=9/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=9,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/5=1,8=9,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq Redundant internal coordinates found in file. B A 15 40 B A 40 41 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 12 12 12 12 12 1 12 1 12 1 1 12 1 12 12 1 1 12 1 1 1 197 31 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 1 16 1 12 16 1 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 1 0 0 1 1 0 1 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 5 5 7 7 7 9 9 9 12 12 14 14 15 15 15 18 18 18 22 23 23 23 24 24 24 28 28 28 32 32 32 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 12 53 3 22 4 5 9 38 6 36 8 36 38 10 11 12 13 14 15 18 16 17 40 19 20 21 23 24 28 32 25 26 27 29 30 31 33 34 35 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.3627 1.5538 1.488 1.4831 2.0879 1.4148 1.4071 1.5091 1.3947 1.0873 1.3956 1.0865 1.3961 1.3983 1.0997 1.0945 1.5325 1.0942 1.5016 1.3936 1.4927 1.091 1.0908 1.3388 1.0921 1.0965 1.0957 2.3497 1.8382 1.8385 1.8384 1.0939 1.095 1.0939 1.0939 1.0952 1.0939 1.0939 1.095 1.0939 1.0866 1.088 1.3224 1.0067 1.4461 1.6343 1.0952 1.0906 1.0926 0.9714 1.44 1.0916 1.0955 1.0944 1.4057 1.407 1.3963 1.0873 1.3959 1.0858 1.398 1.0867 1.3976 1.0868 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A106 A107 A108 A109 A110 A111 2 2 12 1 1 3 2 2 4 3 3 9 3 3 6 8 8 36 4 4 4 10 10 11 1 1 1 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 19 19 20 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 5 5 7 4 4 7 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 1 1 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 38 38 38 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 12 53 53 3 22 22 4 5 5 9 38 38 6 36 36 36 38 38 10 11 12 11 12 12 9 13 14 13 14 14 15 18 18 16 17 40 17 40 40 19 20 21 20 21 21 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 7 37 37 7 39 39 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 120.7988 123.5068 115.6731 119.3658 119.8821 120.633 120.6855 121.2696 118.0418 118.5662 120.2247 121.2073 118.6821 121.4932 119.8235 120.4487 120.0739 119.4769 109.0403 111.2555 112.9006 106.739 106.4827 110.1172 111.2422 108.2017 102.8045 108.7635 117.7018 107.6708 119.2191 120.7537 120.0068 118.2173 117.9501 97.0918 115.4897 100.7346 101.3317 111.8164 110.3433 109.6743 109.5242 109.3826 105.925 114.9913 114.7077 113.3967 104.0544 104.1677 104.2665 109.3592 110.5566 109.4645 109.385 108.6433 109.402 109.3995 110.6662 109.3179 109.4166 108.6266 109.3815 109.2197 110.7408 109.3771 109.4087 108.504 109.5536 119.8428 119.858 120.2986 120.9145 119.2023 119.8814 104.0006 111.3623 109.4776 111.2321 107.1063 108.877 109.8336 110.0497 109.6852 113.2743 116.094 109.1 106.394 111.4368 110.5542 109.3833 109.0404 109.9406 121.0247 120.8456 118.1281 120.958 119.585 119.4365 120.9997 118.8503 120.1486 120.2086 119.6979 120.0928 120.1615 119.6847 120.1513 119.5223 120.2028 120.2727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A112 A113 A114 A115 A116 A117 2 15 41 2 15 41 22 40 42 22 40 42 23 41 44 23 41 44 56 7 1 56 7 1 -1 -1 -1 -2 -2 -2 178.2112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.1182 171.7314 179.1739 179.6552 179.3772 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 12 12 53 53 2 2 2 53 53 53 2 2 12 12 1 1 22 22 1 1 1 3 3 3 2 2 5 5 2 2 4 4 3 3 3 38 38 38 3 3 9 9 3 3 6 6 8 8 38 38 8 8 36 36 4 4 4 10 10 10 11 11 11 1 1 9 9 13 13 12 12 12 18 18 18 12 12 12 15 15 15 14 14 16 16 17 17 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 1 1 55 55 1 1 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 2 2 2 2 12 12 12 12 12 12 53 53 53 53 3 3 3 3 23 23 23 23 23 23 4 4 4 4 5 5 5 5 9 9 9 9 9 9 38 38 38 38 36 36 36 36 36 36 36 36 38 38 38 38 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 41 41 41 41 41 41 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 3 22 3 22 9 13 14 9 13 14 54 55 54 55 4 5 4 5 24 28 32 24 28 32 9 38 9 38 6 36 6 36 10 11 12 10 11 12 7 39 7 39 7 37 7 37 5 37 5 37 4 39 4 39 1 13 14 1 13 14 1 13 14 15 18 15 18 15 18 16 17 40 16 17 40 19 20 21 19 20 21 42 43 42 43 42 43 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 2.3855 -173.6725 -175.8593 8.0828 29.3625 148.7759 -97.4947 -152.2613 -32.848 80.8814 -126.0765 54.3823 55.5963 -123.9448 -18.2986 161.048 157.729 -22.9244 -149.7021 89.3204 -29.6258 34.9502 -86.0273 155.0265 -0.5685 179.9029 -179.9357 0.5357 0.3361 -179.2601 179.6994 0.1032 -85.2224 157.3151 32.9168 94.3013 -23.1611 -147.5595 -0.567 179.9172 179.9171 0.4013 -0.719 179.5516 179.6893 -0.0401 -179.5837 0.1445 0.6889 -179.5829 -179.7813 -0.2687 -0.0528 179.4598 -45.4767 -164.5547 72.7306 74.1478 -44.9302 -167.6449 -170.4956 70.4264 -52.2883 -90.2334 91.4108 147.1521 -31.2037 23.8834 -154.4724 160.6917 13.8055 -93.0621 -20.94 -167.8261 85.3063 -178.6265 59.2088 -57.1085 3.0306 -119.1341 124.5486 24.8695 142.7571 146.0101 -96.1023 -95.9328 21.9548 -60.2689 179.2342 58.6485 66.0362 -54.4607 -175.0464 175.0139 54.517 -66.0686 -58.5743 -179.2055 60.2595 174.9424 54.3111 -66.2238 66.0376 -54.5936 -175.1286 -59.8482 179.5996 58.7653 65.8837 -54.6685 -175.5028 174.7052 54.1529 -66.6813 -140.8691 89.5884 102.0625 -27.48 -54.867 65.1606 -176.3035 59.5823 179.6098 -61.8543 -51.2109 67.9443 -169.4724 179.3537 -61.4911 61.0923 178.7589 0.412 -1.6878 179.9652 -178.8721 1.5451 1.5738 -178.009 0.7648 -178.934 179.1141 -0.5846 -0.5344 -179.9522 179.043 -0.3748 0.3179 179.7907 -179.9845 -0.5118 -0.4314 -179.9038 178.9836 -0.4888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-06 346 378 Berny optimization. saddle point Step number 7 out of a maximum of 346 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02973 0.00050 0.00151 0.00164 0.00195 0.00224 0.00258 0.00291 0.00336 0.00384 0.00515 0.00618 0.00734 0.00810 0.00997 0.01180 0.01312 0.01424 0.01510 0.01640 0.01692 0.01745 0.01778 0.01797 0.01824 0.01920 0.01938 0.02008 0.02123 0.02241 0.02250 0.02335 0.02362 0.02438 0.02519 0.02594 0.02651 0.02735 0.02752 0.02791 0.02827 0.02910 0.03085 0.03222 0.03621 0.03685 0.03913 0.04042 0.04087 0.04137 0.04193 0.04210 0.04244 0.04278 0.04462 0.04789 0.05008 0.05361 0.05571 0.05788 0.05912 0.06084 0.06481 0.06530 0.06575 0.06711 0.06793 0.06962 0.07045 0.07715 0.08325 0.08657 0.09184 0.09385 0.09703 0.09770 0.10249 0.11093 0.11114 0.11173 0.11392 0.11398 0.11553 0.11647 0.11727 0.11919 0.12134 0.12450 0.12495 0.12641 0.12717 0.12748 0.12816 0.12992 0.13178 0.13570 0.13578 0.13834 0.14043 0.14237 0.14431 0.15162 0.15229 0.15350 0.15795 0.16887 0.18075 0.18452 0.18632 0.18662 0.19038 0.19226 0.19273 0.19292 0.19361 0.19415 0.19532 0.19613 0.20045 0.20970 0.21517 0.21545 0.21754 0.22203 0.26374 0.26749 0.27714 0.29026 0.29574 0.30447 0.31004 0.32447 0.32840 0.33462 0.33563 0.33700 0.33901 0.33988 0.34116 0.34171 0.34186 0.34209 0.34346 0.34411 0.34425 0.34467 0.34480 0.34521 0.34896 0.34983 0.34992 0.35015 0.35036 0.35170 0.35402 0.35676 0.35701 0.35863 0.35902 0.36037 0.36110 0.36111 0.36229 0.36259 0.36422 0.36645 0.37305 0.38991 0.40220 0.40663 0.41536 0.42014 0.42215 0.46098 0.46479 0.46560 0.46796 0.48042 0.50366 0.50500 0.50713 0.52921 0.74442 1.757635704e-12 0.00000000e+00 Linear search 1 2 0.00007366 0.00000000 0.00000000 0.00000000 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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 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 A116 A117 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 2.57459 2.93391 2.81214 2.80328 3.94539 2.67355 2.65889 2.85156 2.63574 2.05471 2.63746 2.05321 2.63816 2.64243 2.07832 2.06847 2.89679 2.06789 2.84099 2.62711 2.82206 2.06134 2.06117 2.55605 2.06386 2.07185 2.07045 4.44054 3.47387 3.47425 3.47421 2.06715 2.06923 2.06718 2.06707 2.06957 2.06713 2.06722 2.06932 2.06710 2.05343 2.05610 2.46442 1.90620 2.73511 3.06744 2.06913 2.06062 2.06419 1.83568 2.72173 2.06277 2.07013 2.06788 2.65643 2.65895 2.63862 2.05479 2.63800 2.05186 2.64180 2.05358 2.64103 2.05376 2.05308 2.10966 2.15552 2.01756 2.08263 2.09310 2.10551 2.10652 2.11666 2.05994 2.06898 2.09852 2.11565 2.07137 2.12062 2.09118 2.10234 2.09580 2.08504 1.90273 1.94211 1.97041 1.86235 1.85803 1.92297 1.94126 1.88775 1.80293 1.89621 2.05160 1.87673 2.08088 2.10571 2.09628 2.06841 2.06327 1.68500 2.01848 1.75140 1.76206 1.95156 1.92704 1.91332 1.91107 1.90886 1.84914 2.00709 2.00251 1.97905 1.81570 1.81791 1.81977 1.90865 1.92962 1.91056 1.90907 1.89616 1.90944 1.90949 1.93156 1.90784 1.90970 1.89585 1.90903 1.90613 1.93304 1.90894 1.90952 1.89367 1.91209 2.09175 2.09185 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-3.09328 1.03335 3.12936 -1.08527 -0.88365 1.19611 -2.94775 3.13532 -1.06811 1.07121 3.12074 0.00835 -0.02949 3.14130 -3.12263 0.02639 0.02759 -3.10659 0.01331 -3.12289 3.12574 -0.01046 -0.00945 -3.14087 3.12462 -0.00680 0.00559 3.13808 -3.14141 -0.00893 -0.00749 -3.13997 3.12389 -0.00860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000448 0.000074 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.975831e-10 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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 5 5 7 7 7 9 9 9 12 12 14 14 15 15 15 18 18 18 22 23 23 23 24 24 24 28 28 28 32 32 32 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 12 53 3 22 4 5 9 38 6 36 8 36 38 10 11 12 13 14 15 18 16 17 40 19 20 21 23 24 28 32 25 26 27 29 30 31 33 34 35 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.3624 1.5526 1.4881 1.4834 2.0878 1.4148 1.407 1.509 1.3948 1.0873 1.3957 1.0865 1.3961 1.3983 1.0998 1.0946 1.5329 1.0943 1.5034 1.3902 1.4934 1.0908 1.0907 1.3526 1.0921 1.0964 1.0956 2.3498 1.8383 1.8385 1.8385 1.0939 1.095 1.0939 1.0938 1.0952 1.0939 1.0939 1.095 1.0939 1.0866 1.088 1.3041 1.0087 1.4474 1.6232 1.0949 1.0904 1.0923 0.9714 1.4403 1.0916 1.0955 1.0943 1.4057 1.4071 1.3963 1.0873 1.396 1.0858 1.398 1.0867 1.3976 1.0868 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A106 A107 A108 A109 A110 A111 2 2 12 1 1 3 2 2 4 3 3 9 3 3 6 8 8 36 4 4 4 10 10 11 1 1 1 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 19 19 20 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 5 5 7 4 4 7 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 1 1 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 38 38 38 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 12 53 53 3 22 22 4 5 5 9 38 38 6 36 36 36 38 38 10 11 12 11 12 12 9 13 14 13 14 14 15 18 18 16 17 40 17 40 40 19 20 21 20 21 21 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 7 37 37 7 39 39 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 120.8748 123.5025 115.5974 119.3259 119.9256 120.6366 120.6946 121.2756 118.0259 118.5436 120.2363 121.218 118.6808 121.5024 119.8155 120.4555 120.0803 119.4637 109.0183 111.2749 112.8964 106.705 106.4575 110.178 111.2257 108.16 103.3002 108.6447 117.548 107.5286 119.2254 120.6485 120.1082 118.5112 118.2166 96.5431 115.6505 100.3479 100.9583 111.8161 110.4112 109.6253 109.4963 109.3696 105.9478 114.9978 114.7351 113.3911 104.032 104.1585 104.2651 109.3576 110.5592 109.467 109.3818 108.6419 109.4029 109.4055 110.6704 109.3112 109.4177 108.6241 109.3793 109.2129 110.7549 109.3742 109.4072 108.4993 109.5549 119.8483 119.8543 120.2969 120.9177 119.197 119.8836 104.4738 111.3698 109.517 111.1689 107.0978 108.7157 109.9215 110.1288 109.748 113.432 116.1135 109.1608 106.3829 111.4194 110.5092 109.402 109.0686 109.9676 121.0464 120.842 118.1097 120.9694 119.5809 119.4288 121.0095 118.8462 120.1429 120.2109 119.6975 120.0909 120.1647 119.6825 120.1501 119.514 120.2066 120.2774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A112 A113 A114 A115 A116 2 15 41 2 15 22 40 42 22 40 23 41 44 23 41 56 7 1 56 7 -1 -1 -1 -2 -2 178.2094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 186.6016 172.2548 179.1515 179.8505 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 12 12 53 53 2 2 2 53 53 53 2 2 12 12 1 1 22 22 1 1 1 3 3 3 2 2 5 5 2 2 4 4 3 3 3 38 38 38 3 3 9 9 3 3 6 6 8 8 38 38 8 8 36 36 4 4 4 10 10 10 11 11 11 1 1 9 9 13 13 12 12 12 18 18 18 12 12 12 15 15 15 14 14 16 16 17 17 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 1 1 55 55 1 1 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 2 2 2 2 12 12 12 12 12 12 53 53 53 53 3 3 3 3 23 23 23 23 23 23 4 4 4 4 5 5 5 5 9 9 9 9 9 9 38 38 38 38 36 36 36 36 36 36 36 36 38 38 38 38 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 41 41 41 41 41 41 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 3 22 3 22 9 13 14 9 13 14 54 55 54 55 4 5 4 5 24 28 32 24 28 32 9 38 9 38 6 36 6 36 10 11 12 10 11 12 7 39 7 39 7 37 7 37 5 37 5 37 4 39 4 39 1 13 14 1 13 14 1 13 14 15 18 15 18 15 18 16 17 40 16 17 40 19 20 21 19 20 21 42 43 42 43 42 43 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 2.4054 -173.7728 -175.6855 8.1363 29.3048 148.5363 -97.6824 -152.4603 -33.2288 80.5524 -126.1791 54.3292 55.6377 -123.8539 -18.2237 161.0444 157.9266 -22.8052 -149.6416 89.3866 -29.5706 34.9022 -86.0697 154.9731 -0.7095 179.8071 179.9991 0.5157 0.4001 -179.1791 179.6872 0.108 -85.0735 157.5078 33.017 94.4046 -23.014 -147.5049 -0.5517 179.9192 179.9789 0.4499 -0.7037 179.5538 179.7218 -0.0207 -179.6004 0.141 0.6685 -179.5902 -179.7798 -0.254 -0.0476 179.4782 -45.4806 -164.4222 73.2669 74.098 -44.8437 -167.1545 -170.5688 70.4895 -51.8213 -90.912 90.6217 146.2065 -32.2599 23.3256 -155.1408 161.5637 13.2946 -92.8874 -19.9615 -168.2306 85.5874 -178.4324 59.3907 -56.9648 3.1148 -119.0621 124.5824 25.8559 144.0749 147.0355 -94.7455 -95.0037 23.2153 -60.3117 179.1947 58.6045 66.0158 -54.4778 -175.068 174.9809 54.4873 -66.1029 -58.6042 -179.2433 60.2261 174.9032 54.2641 -66.2665 66.0169 -54.6223 -175.1528 -59.852 179.593 58.75 65.878 -54.6769 -175.5199 174.6713 54.1164 -66.7266 -142.1814 88.2245 100.3863 -29.2079 -55.8487 64.2441 -177.2367 59.2035 179.2963 -62.1845 -50.6269 68.5344 -168.8915 179.6435 -61.1952 61.3789 178.805 0.4782 -1.6898 179.9833 -178.9133 1.5118 1.5805 -177.9944 0.7625 -178.9287 179.0919 -0.5994 -0.5416 -179.9588 179.0278 -0.3895 0.3202 179.7985 -179.9898 -0.5115 -0.429 -179.907 178.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 5 7 9 12 14 15 18 24 28 32 36 38 43 49 53 54 55 56 58 60 6 8 10 11 13 16 17 19 20 21 25 26 27 29 30 31 33 34 35 37 39 40 42 45 46 47 48 50 51 52 57 59 61 62 63 23 41 44 6-31G* 22 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 63 63 63 1.00e+00 60 T Grimme-D3 -0.0762364203 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.1962242 0.0827321 0.0643026 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 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 0 548.195911 AuxInfo=1/0/N:18,43,60,56,58,7,36,54,55,38,5,9,2,15,14,53,4,3,12,1,41,40;24,28,32,23;49,44;22/E:(4,5)(8,9);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.3,16.3,17.3,18.3,20.3,21.3,22.2;;;/rA:63nC3C3C3C3C3HC3HCHHCHC3CHHCHHHAuP4CHHHCHHHCHHHC3HC3HH2O3HCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;s2;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s5s7;s36;s4s7;s38;s15;s40;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s1;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:-.8616,-.2596,-.1372;.0624,.7337,-.0114;-.3898,2.146,.0273;-1.6766,2.5053,-.4381;.4361,3.1637,.5391;1.4253,2.8986,.9044;-1.2586,4.8334,.119;-1.5986,5.8648,.1505;-2.5722,1.4231,-.9894;-2.3336,1.2671,-2.0516;-3.6254,1.7175,-.9434;-2.3702,.0711,-.2957;-2.8277,-.7096,-.9112;-2.9062,-.0809,1.1006;-3.3996,-1.3153,1.5077;-3.4991,-1.5095,2.5764;-3.1848,-2.1864,.8875;-2.9429,1.085,2.0331;-3.3327,.8074,3.0148;-3.5533,1.8924,1.6119;-1.9342,1.4977,2.1461;2.0974,.2673,.0045;4.3725,-.3197,-.0266;5.4718,.7792,.9548;5.4092,1.7985,.5628;6.5091,.4325,.9015;5.1438,.7852,1.9984;5.139,-.3398,-1.6976;4.6008,-1.0465,-2.3359;6.1922,-.6337,-1.6363;5.0656,.6574,-2.1413;4.702,-1.9998,.6431;4.3598,-2.047,1.6811;5.7715,-2.2312,.6017;4.1447,-2.7387,.06;.0091,4.4913,.5933;.6663,5.2548,1.0006;-2.0935,3.8356,-.3936;-3.0861,4.0932,-.7572;-4.6912,-1.08,1.1821;-5.9622,-.9971,.9023;-6.0129,-.3175,.1586;-6.4832,-2.2643,.4358;-5.876,.7497,-1.0568;-5.9173,-2.6309,-.4269;-6.3984,-2.9699,1.2628;-7.5342,-2.134,.1681;-6.5988,1.3981,-1.0847;-5.6898,.1924,-2.3718;-4.8679,-.5213,-2.2902;-6.5901,-.3274,-2.7172;-5.4138,.9756,-3.0845;-.522,-1.7077,-.0929;-.9121,-2.5758,-1.1275;.1907,-2.2487,.993;-.5713,-3.9295,-1.0964;-1.4641,-2.1832,-1.9781;.5306,-3.6022,1.0275;.4692,-1.5954,1.8144;.1547,-4.4476,-.0199;-.8686,-4.5785,-1.9158;1.0809,-3.9974,1.8773;.417,-5.5016,.0058;/R:/0/N:18,43,24,28,32,60,56,58,7,36,54,55,38,5,9,15,14,53,4,3,12,1,2,22,41,23,40;49,44/E:(3,4,5)(7,8)(11,12);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.3,26.4,27.2; 0.1964171 0.0825120 0.0642366 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 504 505 505 505 505 MxSgAt= 63 MxSgA2= 63. -10.24798 -10.22123 -10.20540 -10.20391 -10.20276 -10.19938 -10.19872 -10.19667 -10.19539 -10.19514 -10.19490 -10.19462 -10.19460 -10.19457 -10.19408 -10.19360 -10.19292 -10.19138 -10.18986 -10.18922 -10.18912 -10.18860 -6.59645 -4.75809 -4.75807 -4.75537 -4.15786 -2.34501 -2.32565 -2.32468 -1.07900 -1.05879 -0.89071 -0.86377 -0.85692 -0.81107 -0.79048 -0.78131 -0.76370 -0.75344 -0.74042 -0.73194 -0.72191 -0.71573 -0.71354 -0.71332 -0.71314 -0.65767 -0.63085 -0.61358 -0.59973 -0.59031 -0.57500 -0.56860 -0.56326 -0.54196 -0.53455 -0.52088 -0.51404 -0.50757 -0.49679 -0.48755 -0.47361 -0.46961 -0.46536 -0.46408 -0.46183 -0.46019 -0.45560 -0.45350 -0.44838 -0.44806 -0.43982 -0.43301 -0.42851 -0.42649 -0.42259 -0.42228 -0.42055 -0.41425 -0.40952 -0.40812 -0.40285 -0.39583 -0.38881 -0.38702 -0.38375 -0.36781 -0.36535 -0.36298 -0.36148 -0.36079 -0.35858 -0.35072 -0.34426 -0.33335 -0.32900 -0.32082 -0.30901 -0.30323 -0.30064 -0.29959 -0.28742 -0.27444 -0.26351 -0.25791 -0.25269 -0.24220 -0.21540 -0.09150 -0.04209 -0.02383 -0.01875 -0.01173 -0.00657 -0.00253 -0.00017 0.02272 0.03754 0.04470 0.05314 0.05718 0.06631 0.07504 0.08812 0.09339 0.09665 0.09787 0.10448 0.10550 0.10664 0.11423 0.11573 0.12143 0.12365 0.12463 0.13003 0.13409 0.13678 0.13922 0.14344 0.14455 0.14866 0.15231 0.15436 0.15569 0.15897 0.16056 0.16223 0.16505 0.16747 0.17492 0.17813 0.17843 0.18314 0.18566 0.18698 0.18962 0.19141 0.19519 0.20076 0.20473 0.21570 0.21784 0.22424 0.23263 0.23534 0.23639 0.24444 0.24961 0.25389 0.26108 0.26899 0.27471 0.28175 0.29469 0.29856 0.30526 0.31980 0.32189 0.32847 0.33153 0.34887 0.35387 0.36624 0.37067 0.39687 0.40586 0.41129 0.42853 0.45010 0.45894 0.46435 0.46810 0.47124 0.47776 0.48152 0.49306 0.50208 0.50672 0.51450 0.52250 0.52475 0.53157 0.54136 0.54450 0.55002 0.55383 0.55837 0.56440 0.57109 0.57356 0.58234 0.58890 0.59552 0.59959 0.60638 0.60809 0.61175 0.61451 0.61911 0.62128 0.62456 0.62746 0.63249 0.63794 0.64169 0.64251 0.65295 0.66155 0.67348 0.67592 0.68022 0.68714 0.69019 0.69790 0.69944 0.70102 0.71409 0.72184 0.72848 0.73283 0.73750 0.74355 0.74924 0.76487 0.77224 0.77812 0.78350 0.78521 0.79605 0.80326 0.80396 0.80531 0.81755 0.82152 0.82578 0.83037 0.83422 0.83724 0.83975 0.84314 0.84716 0.85213 0.85350 0.86011 0.86342 0.86893 0.87221 0.87486 0.88107 0.88599 0.88765 0.89247 0.89439 0.89895 0.90137 0.90739 0.90999 0.91663 0.92393 0.92786 0.92958 0.93040 0.93552 0.93625 0.94265 0.94669 0.95579 0.96065 0.96211 0.96283 0.97502 0.98367 0.98644 0.99733 1.00201 1.01137 1.01192 1.02275 1.03419 1.03724 1.04490 1.05166 1.05344 1.06537 1.07183 1.08705 1.08927 1.09497 1.10634 1.11729 1.13000 1.13619 1.14393 1.15331 1.15502 1.15925 1.17185 1.17904 1.19187 1.20927 1.22166 1.23788 1.24101 1.25934 1.26747 1.27979 1.28378 1.30973 1.32232 1.33336 1.34182 1.35382 1.36102 1.38286 1.38909 1.41043 1.42217 1.43152 1.44011 1.44457 1.44905 1.45872 1.46268 1.46789 1.47307 1.47448 1.48302 1.48849 1.49385 1.50761 1.50848 1.52842 1.54249 1.54752 1.55740 1.56900 1.61286 1.63014 1.64889 1.66576 1.67357 1.68725 1.68935 1.69051 1.72013 1.73832 1.75603 1.76311 1.77777 1.78244 1.79565 1.80619 1.81521 1.81744 1.82406 1.82941 1.84681 1.85779 1.87245 1.88403 1.88793 1.90070 1.90808 1.92570 1.93301 1.93658 1.94961 1.95522 1.97056 1.98211 1.98302 1.98670 1.99172 2.00396 2.01261 2.04792 2.05009 2.05544 2.06051 2.07974 2.08796 2.09576 2.09912 2.10274 2.12326 2.12965 2.13488 2.14343 2.14597 2.15809 2.16989 2.19029 2.20461 2.21367 2.21458 2.22105 2.22360 2.23260 2.23952 2.24814 2.24978 2.25368 2.26043 2.26740 2.26824 2.27543 2.27937 2.28498 2.28681 2.29251 2.30240 2.30767 2.31884 2.32372 2.33092 2.33313 2.34061 2.37113 2.37876 2.38413 2.40637 2.42221 2.43080 2.47802 2.49858 2.51402 2.53466 2.56060 2.57214 2.59074 2.61103 2.62860 2.63280 2.64815 2.66183 2.67567 2.70397 2.72025 2.73242 2.74151 2.75633 2.76182 2.77342 2.78087 2.78338 2.79877 2.80656 2.82734 2.85887 2.88297 2.93010 2.97991 3.03145 3.12462 3.18621 3.40132 3.42808 43.65638 43.74927 43.97758 87.92668 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 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 C C C C C H C H C H H C H C C H H C H H H Au P C H H H C H H H C H H H C H C H H O H C O H H H H C H H H C C C C H C H C H H H -0.046165 -0.134924 0.063660 0.117071 -0.201785 0.175630 -0.138173 0.143529 -0.374510 0.176603 0.176012 -0.232109 0.168974 0.302274 -0.601383 0.208791 0.210263 -0.536171 0.186959 0.202682 0.229555 -0.283635 0.637247 -0.655536 0.212894 0.197827 0.212170 -0.653861 0.213497 0.197508 0.212815 -0.657532 0.211946 0.197687 0.214632 -0.150716 0.143643 -0.206418 0.135470 0.361993 -0.659971 0.483615 -0.237314 -0.651674 0.177269 0.196433 0.192998 0.451848 -0.222630 0.183063 0.176009 0.180647 0.114795 -0.193386 -0.162747 -0.141763 0.146429 -0.146276 0.173856 -0.140756 0.146301 0.148488 0.146356 1.00000 -11.3000 -3.2657 -0.8187 11.7909 -24.9989 -165.4501 -177.2609 -0.1715 17.0990 -0.1948 97.5711 -42.8802 -54.6909 -0.1715 17.0990 -0.1948 -205.3664 -9.2756 -24.0739 18.3419 -45.1870 -109.2064 34.6168 -11.5715 1.2325 14.1376 -7166.9397 -5385.2002 -1291.0883 209.2434 582.2637 112.7882 63.7767 -44.3706 -6.0886 -2679.5849 -2106.4973 -1215.2639 -116.0309 12.7693 38.4940 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 504 505 505 505 505 MxSgAt= 63 MxSgA2= 63. 1 Using compressed storage, NAtomX= 63. Will process 64 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. 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. MDV= 5502925726 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 189 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 1.47D-01 1.35D-01. AX will form 72 AO Fock derivatives at one time. 186 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 2.76D-02 3.28D-02. 186 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 2.56D-04 2.39D-03. 186 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 8.45D-07 9.83D-05. 186 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 1.35D-09 5.63D-06. 121 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 1.59D-12 1.08D-07. 12 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 2.08D-15 3.63D-09. 1 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 1.49D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 1067 with 192 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 540.365 22.971 609.500 46.553 15.628 397.433 -4.44578171e+00 -1.28482740e+00 -3.22087688e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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 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 6 6 6 6 6 1 6 1 6 1 1 6 1 6 6 1 1 6 1 1 1 79 15 6 1 1 1 6 1 1 1 6 1 1 1 6 1 6 1 1 8 1 6 8 1 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.000008551 -0.000020537 0.000007965 0.000001262 -0.000000395 0.000002136 -0.000009907 -0.000007151 -0.000004304 -0.000005752 0.000005969 0.000000616 0.000005194 0.000001550 0.000002828 -0.000001568 0.000000618 0.000001181 0.000001034 -0.000000799 0.000000500 -0.000001756 -0.000000180 0.000000357 0.000004132 -0.000000627 0.000000626 0.000000773 -0.000000417 -0.000000551 -0.000000598 -0.000003037 -0.000001056 0.000000760 -0.000002419 0.000001893 -0.000001817 -0.000002207 -0.000001877 0.000011024 0.000010630 -0.000008582 -0.001380165 0.000220086 -0.000336468 0.000000170 -0.000001140 -0.000001359 0.000004064 -0.000002732 -0.000000281 -0.000000676 -0.000001183 -0.000001103 -0.000000552 -0.000000588 -0.000000421 -0.000001908 0.000000035 -0.000000902 -0.000000752 0.000000574 -0.000001383 0.000000169 0.000002098 0.000000746 -0.000003034 -0.000003938 0.000002734 -0.000000892 0.000000045 0.000004589 -0.000000556 0.000001913 0.000001606 -0.000000184 0.000001012 0.000003143 -0.000000092 0.000002008 0.000001798 0.000000426 0.000000969 0.000001429 0.000001886 0.000002280 0.000001780 0.000000763 0.000001030 0.000003289 0.000000598 0.000001584 0.000003189 0.000001975 0.000002786 0.000000467 -0.000001227 -0.000000577 0.000001871 -0.000000146 0.000000692 0.000002897 0.000000028 0.000000280 0.000002750 -0.000001831 0.000001504 0.000001828 -0.000001222 0.000000016 0.000000810 0.000000914 -0.000001696 0.000001940 0.000000037 0.000000057 -0.000000667 0.002743054 -0.000285118 0.000622633 -0.001375252 0.000071668 -0.000275052 0.000004519 0.000002626 -0.000007590 -0.000009141 -0.000018389 -0.000010569 0.000007769 0.000006657 -0.000008606 0.000000882 -0.000002686 0.000000137 -0.000002556 0.000000174 -0.000003367 0.000001728 0.000002200 -0.000005189 -0.000006771 -0.000006026 0.000003594 0.000000991 -0.000002344 -0.000001560 0.000002553 0.000000203 -0.000001186 0.000000193 0.000000451 -0.000003520 0.000003420 -0.000000488 -0.000001487 -0.000002455 0.000023860 -0.000009445 -0.000002565 0.000001820 -0.000000576 0.000000414 0.000004053 0.000003448 -0.000001089 0.000002058 -0.000004677 0.000002969 -0.000003069 0.000001677 0.000000341 -0.000001966 0.000003789 -0.000003129 -0.000004011 -0.000000817 0.000004395 -0.000008942 0.000002608 0.000000910 0.000002561 0.000002680 -0.000000502 0.000002235 -0.000002759 0.000000195 0.000004359 -0.000000179 0.002743054 0.000252347 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.10345463356 -1563.10345500852 -0.000000374961 -1563.10345501197 -0.000000003451 -1563.10345501322 -0.000000001243 -1563.10345501322 -0.000000000001 -1563.10345501320 0.000000000014 -1563.10345501 6 1.465011219256e+03 -9.783994909615e+03 3.661516228311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 837116 IEndB= 837116 NGot= 5502926848 MDV= 5502375215 LenX= 5502375215 LenY= 5502106373 Requested convergence on RMS density matrix=1.00D-08 within 128 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 /mnt/data/applications/G09/g09/l716.exe) PT31481.600S Tue Oct 4 16:45:26 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 12 14 15 18 22 23 24 28 32 36 38 41 43 44 49 53 54 55 56 58 60 C C C C C C C C C C C Au P C C C C C O C O C C C C C C C -0.046165 -0.134924 0.063660 0.117071 -0.026155 0.005356 -0.021895 -0.063135 0.302274 -0.182329 0.083024 -0.283635 0.637247 -0.032645 -0.030041 -0.033267 -0.007073 -0.070948 0.185637 0.329385 -0.199826 0.317090 0.114795 -0.046958 0.011108 0.004538 0.002211 0.005600 1.00000 -10.24847 -10.22040 -10.20429 -10.20346 -10.20209 -10.19966 -10.19815 -10.19612 -10.19497 -10.19486 -10.19475 -10.19448 -10.19443 -10.19427 -10.19380 -10.19331 -10.19255 -10.19092 -10.18946 -10.18881 -10.18813 -10.18807 -6.59622 -4.75786 -4.75785 -4.75513 -4.15750 -2.34463 -2.32529 -2.32434 -1.08194 -1.06003 -0.88981 -0.86335 -0.85638 -0.81067 -0.79030 -0.78076 -0.76317 -0.75311 -0.73978 -0.73193 -0.72316 -0.71558 -0.71400 -0.71317 -0.71299 -0.65698 -0.63036 -0.61324 -0.59923 -0.58983 -0.57693 -0.56892 -0.56362 -0.54309 -0.53438 -0.52285 -0.51370 -0.50738 -0.49642 -0.48714 -0.47522 -0.47029 -0.46531 -0.46436 -0.46219 -0.45986 -0.45527 -0.45315 -0.44824 -0.44791 -0.43944 -0.43247 -0.42813 -0.42599 -0.42245 -0.42214 -0.42181 -0.41385 -0.40914 -0.40797 -0.40260 -0.39548 -0.38888 -0.38706 -0.38324 -0.36746 -0.36509 -0.36287 -0.36187 -0.36117 -0.35832 -0.35038 -0.34395 -0.33286 -0.32860 -0.32173 -0.30869 -0.30342 -0.30030 -0.29924 -0.28693 -0.27414 -0.26315 -0.25755 -0.25221 -0.24175 -0.21473 -0.08911 -0.04148 -0.02358 -0.01852 -0.01141 -0.00642 -0.00222 0.00012 0.02262 0.03734 0.04508 0.05332 0.05729 0.06646 0.07504 0.08783 0.09327 0.09679 0.09774 0.10455 0.10510 0.10626 0.11392 0.11575 0.12134 0.12355 0.12487 0.13013 0.13405 0.13662 0.13951 0.14319 0.14449 0.14878 0.15221 0.15397 0.15598 0.15928 0.16076 0.16215 0.16439 0.16732 0.17491 0.17827 0.17864 0.18332 0.18600 0.18712 0.19002 0.19147 0.19555 0.19973 0.20495 0.21627 0.21808 0.22432 0.23322 0.23550 0.23666 0.24422 0.25003 0.25417 0.26167 0.26962 0.27511 0.28189 0.29512 0.29873 0.30550 0.32061 0.32280 0.32916 0.33174 0.34927 0.35445 0.36658 0.37116 0.39700 0.40607 0.41135 0.42887 0.45026 0.45914 0.46445 0.46770 0.47146 0.47785 0.48113 0.49331 0.50140 0.50699 0.51481 0.52220 0.52456 0.53123 0.54173 0.54538 0.55047 0.55381 0.55864 0.56441 0.57102 0.57374 0.58289 0.58901 0.59583 0.59977 0.60632 0.60815 0.61217 0.61471 0.61942 0.62152 0.62476 0.62757 0.63263 0.63826 0.64161 0.64263 0.65298 0.66150 0.67391 0.67621 0.68023 0.68669 0.68985 0.69828 0.69880 0.70099 0.71389 0.72193 0.72878 0.73171 0.73759 0.74346 0.74940 0.76555 0.77187 0.77941 0.78382 0.78537 0.79620 0.80329 0.80406 0.80517 0.81769 0.82144 0.82533 0.83036 0.83412 0.83692 0.83994 0.84318 0.84711 0.85158 0.85389 0.85881 0.86300 0.86899 0.87219 0.87485 0.88145 0.88632 0.88781 0.89237 0.89429 0.89882 0.90168 0.90762 0.91010 0.91667 0.92458 0.92776 0.92964 0.93040 0.93572 0.93598 0.94272 0.94642 0.95584 0.96067 0.96192 0.96267 0.97430 0.98382 0.98616 0.99723 1.00163 1.01095 1.01207 1.02314 1.03428 1.03786 1.04499 1.05172 1.05333 1.06688 1.07224 1.08702 1.09014 1.09530 1.10595 1.11864 1.13074 1.13615 1.14336 1.15469 1.15550 1.15934 1.17182 1.17953 1.19209 1.21013 1.22217 1.23847 1.24145 1.26023 1.26806 1.27970 1.28477 1.31020 1.32178 1.33330 1.34187 1.35443 1.36135 1.38318 1.38938 1.41058 1.42217 1.43130 1.44074 1.44481 1.44948 1.45906 1.46311 1.46677 1.47336 1.47457 1.48297 1.48882 1.49446 1.50805 1.50862 1.52782 1.54227 1.54806 1.55727 1.56884 1.61293 1.63030 1.64947 1.66507 1.67377 1.68728 1.68950 1.69057 1.72025 1.73773 1.75624 1.76353 1.77706 1.78154 1.79547 1.80651 1.81601 1.81752 1.82446 1.82900 1.84740 1.85728 1.87282 1.88430 1.88790 1.90128 1.90847 1.92567 1.93230 1.93709 1.94948 1.95559 1.97039 1.98169 1.98342 1.98585 1.99084 2.00466 2.01386 2.04803 2.04918 2.05532 2.05961 2.07931 2.08808 2.09589 2.09928 2.10186 2.12360 2.12940 2.13446 2.14390 2.14634 2.15884 2.17023 2.19071 2.20488 2.21378 2.21470 2.22154 2.22377 2.23316 2.23965 2.24828 2.24992 2.25565 2.26095 2.26759 2.26845 2.27461 2.27902 2.28552 2.28722 2.29097 2.30281 2.30802 2.31872 2.32392 2.33124 2.33351 2.34030 2.37167 2.38053 2.38427 2.40639 2.42257 2.43041 2.47900 2.49928 2.51432 2.53557 2.56238 2.57418 2.59106 2.61205 2.62893 2.63404 2.64937 2.66238 2.67615 2.70474 2.72071 2.73342 2.74172 2.75695 2.76058 2.77334 2.78096 2.78357 2.79904 2.80776 2.82908 2.85794 2.88415 2.93071 2.98064 3.03212 3.12526 3.18683 3.40164 3.42857 43.65675 43.74961 43.97837 87.92702 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 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 C C C C C H C H C H H C H C C H H C H H H Au P C H H H C H H H C H H H C H C H H O H C O H H H H C H H H C C C C H C H C H H H -0.044158 -0.136673 0.064517 0.117288 -0.202313 0.175270 -0.138543 0.143063 -0.375032 0.176123 0.175349 -0.232791 0.167374 0.301177 -0.600181 0.209113 0.210341 -0.535881 0.186044 0.201682 0.228575 -0.285579 0.637102 -0.655498 0.212787 0.197686 0.212092 -0.653818 0.213387 0.197367 0.212717 -0.657507 0.211877 0.197546 0.214574 -0.150827 0.143225 -0.206739 0.135030 0.367402 -0.660664 0.485863 -0.238853 -0.652149 0.179316 0.198217 0.195095 0.452595 -0.222880 0.183504 0.176476 0.181515 0.115330 -0.193948 -0.163224 -0.141897 0.146067 -0.146384 0.173582 -0.140955 0.145962 0.148209 0.146052 1.00000 -4.60766914e+00 -1.33983959e+00 -3.42232572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.7115 -3.4055 -0.8699 12.2276 -22.1218 -165.9765 -177.0830 0.6745 17.1296 -0.3468 99.6053 -44.2494 -55.3559 0.6745 17.1296 -0.3468 -226.8631 -9.9635 -25.2195 18.2397 -49.4763 -110.8151 32.3472 -11.6636 1.1420 15.1189 -7047.2632 -5383.0347 -1296.2747 240.6920 589.2535 116.5486 61.4652 -39.4647 -10.1369 -2681.0954 -2098.9864 -1214.7217 -124.3975 12.8888 40.4694 0 -1563.103455 4.46E-9 1.26E-6 74.0541026,-32.8983588,-41.1557439,0.5015008,12.735431,-0.257852 C01 [X(C24H35Au1O2P1)] -3.5261003 -1.2708326 -0.3963573 0.000000063 -0.000000262 0.000000154 -0.000000035 0.000000144 0.000000517 -0.000000155 0.000000069 0.000000431 0.000000166 0.000000022 -0.000000255 -0.000000444 0.000000028 0.000000816 -0.000000615 0.000000085 0.000001336 -0.000000281 -0.000000028 0.000000002 -0.000000356 -0.000000030 -0.000000146 0.000000537 -0.000000051 -0.000000896 0.000000830 -0.000000048 -0.000000633 0.000000201 -0.000000160 -0.000001400 -0.000000277 -0.000000053 -0.000001087 0.000000069 -0.000000110 -0.000001345 -0.000000350 0.000000251 -0.000001430 0.000000294 -0.000000542 -0.000001232 -0.000001508 -0.000000149 -0.000001525 -0.000000178 -0.000000337 -0.000000990 -0.000000889 -0.000000094 -0.000000875 -0.000001637 -0.000000241 -0.000001196 -0.000000903 -0.000000116 -0.000001264 -0.000001217 -0.000000093 -0.000000506 0.000000009 0.000000134 0.000001599 0.000000055 0.000000262 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Gaussian 09 GINC-KIMIK6007 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECPFreq 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 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 0 548.195911 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opt freq Redundant internal coordinates found in file. 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 12 12 12 12 12 1 12 1 12 1 1 12 1 12 12 1 1 12 1 1 1 197 31 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 1 16 1 12 16 1 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 1 0 0 1 1 0 1 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "Ph-TS2b-8transoid.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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 5 5 7 7 7 9 9 9 12 12 14 14 15 15 15 18 18 18 22 23 23 23 24 24 24 28 28 28 32 32 32 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 12 53 3 22 4 5 9 38 6 36 8 36 38 10 11 12 13 14 15 18 16 17 40 19 20 21 23 24 28 32 25 26 27 29 30 31 33 34 35 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.3624 1.5526 1.4881 1.4834 2.0878 1.4148 1.407 1.509 1.3948 1.0873 1.3957 1.0865 1.3961 1.3983 1.0998 1.0946 1.5329 1.0943 1.5034 1.3902 1.4934 1.0908 1.0907 1.3526 1.0921 1.0964 1.0956 2.3498 1.8383 1.8385 1.8385 1.0939 1.095 1.0939 1.0938 1.0952 1.0939 1.0939 1.095 1.0939 1.0866 1.088 1.3041 1.0087 1.4474 1.6232 1.0949 1.0904 1.0923 0.9714 1.4403 1.0916 1.0955 1.0943 1.4057 1.4071 1.3963 1.0873 1.396 1.0858 1.398 1.0867 1.3976 1.0868 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A106 A107 A108 A109 A110 A111 2 2 12 1 1 3 2 2 4 3 3 9 3 3 6 8 8 36 4 4 4 10 10 11 1 1 1 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 19 19 20 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 5 5 7 4 4 7 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 1 1 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 38 38 38 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 12 53 53 3 22 22 4 5 5 9 38 38 6 36 36 36 38 38 10 11 12 11 12 12 9 13 14 13 14 14 15 18 18 16 17 40 17 40 40 19 20 21 20 21 21 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 7 37 37 7 39 39 42 43 43 45 46 47 46 47 47 48 49 49 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 120.8748 123.5025 115.5974 119.3259 119.9256 120.6366 120.6946 121.2756 118.0259 118.5436 120.2363 121.218 118.6808 121.5024 119.8155 120.4555 120.0803 119.4637 109.0183 111.2749 112.8964 106.705 106.4575 110.178 111.2257 108.16 103.3002 108.6447 117.548 107.5286 119.2254 120.6485 120.1082 118.5112 118.2166 96.5431 115.6505 100.3479 100.9583 111.8161 110.4112 109.6253 109.4963 109.3696 105.9478 114.9978 114.7351 113.3911 104.032 104.1585 104.2651 109.3576 110.5592 109.467 109.3818 108.6419 109.4029 109.4055 110.6704 109.3112 109.4177 108.6241 109.3793 109.2129 110.7549 109.3742 109.4072 108.4993 109.5549 119.8483 119.8543 120.2969 120.9177 119.197 119.8836 104.4738 111.3698 109.517 111.1689 107.0978 108.7157 109.9215 110.1288 109.748 113.432 116.1135 109.1608 106.3829 111.4194 110.5092 109.402 109.0686 109.9676 121.0464 120.842 118.1097 120.9694 119.5809 119.4288 121.0095 118.8462 120.1429 120.2109 119.6975 120.0909 120.1647 119.6825 120.1501 119.514 120.2066 120.2774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A112 A113 A114 A115 A116 A117 2 15 41 2 15 41 22 40 42 22 40 42 23 41 44 23 41 44 56 7 1 56 7 1 -1 -1 -1 -2 -2 -2 178.2094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.6016 172.2548 179.1515 179.8505 179.0961 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 12 12 53 53 2 2 2 53 53 53 2 2 12 12 1 1 22 22 1 1 1 3 3 3 2 2 5 5 2 2 4 4 3 3 3 38 38 38 3 3 9 9 3 3 6 6 8 8 38 38 8 8 36 36 4 4 4 10 10 10 11 11 11 1 1 9 9 13 13 12 12 12 18 18 18 12 12 12 15 15 15 14 14 16 16 17 17 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 1 1 55 55 1 1 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 2 2 2 2 12 12 12 12 12 12 53 53 53 53 3 3 3 3 23 23 23 23 23 23 4 4 4 4 5 5 5 5 9 9 9 9 9 9 38 38 38 38 36 36 36 36 36 36 36 36 38 38 38 38 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 41 41 41 41 41 41 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 3 22 3 22 9 13 14 9 13 14 54 55 54 55 4 5 4 5 24 28 32 24 28 32 9 38 9 38 6 36 6 36 10 11 12 10 11 12 7 39 7 39 7 37 7 37 5 37 5 37 4 39 4 39 1 13 14 1 13 14 1 13 14 15 18 15 18 15 18 16 17 40 16 17 40 19 20 21 19 20 21 42 43 42 43 42 43 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 2.4054 -173.7728 -175.6855 8.1363 29.3048 148.5363 -97.6824 -152.4603 -33.2288 80.5524 -126.1791 54.3292 55.6377 -123.8539 -18.2237 161.0444 157.9266 -22.8052 -149.6416 89.3866 -29.5706 34.9022 -86.0697 154.9731 -0.7095 179.8071 179.9991 0.5157 0.4001 -179.1791 179.6872 0.108 -85.0735 157.5078 33.017 94.4046 -23.014 -147.5049 -0.5517 179.9192 179.9789 0.4499 -0.7037 179.5538 179.7218 -0.0207 -179.6004 0.141 0.6685 -179.5902 -179.7798 -0.254 -0.0476 179.4782 -45.4806 -164.4222 73.2669 74.098 -44.8437 -167.1545 -170.5688 70.4895 -51.8213 -90.912 90.6217 146.2065 -32.2599 23.3256 -155.1408 161.5637 13.2946 -92.8874 -19.9615 -168.2306 85.5874 -178.4324 59.3907 -56.9648 3.1148 -119.0621 124.5824 25.8559 144.0749 147.0355 -94.7455 -95.0037 23.2153 -60.3117 179.1947 58.6045 66.0158 -54.4778 -175.068 174.9809 54.4873 -66.1029 -58.6042 -179.2433 60.2261 174.9032 54.2641 -66.2665 66.0169 -54.6223 -175.1528 -59.852 179.593 58.75 65.878 -54.6769 -175.5199 174.6713 54.1164 -66.7266 -142.1814 88.2245 100.3863 -29.2079 -55.8487 64.2441 -177.2367 59.2035 179.2963 -62.1845 -50.6269 68.5344 -168.8915 179.6435 -61.1952 61.3789 178.805 0.4782 -1.6898 179.9833 -178.9133 1.5118 1.5805 -177.9944 0.7625 -178.9287 179.0919 -0.5994 -0.5416 -179.9588 179.0278 -0.3895 0.3202 179.7985 -179.9898 -0.5115 -0.429 -179.907 178.9855 -0.4925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.03034 0.00063 0.00150 0.00164 0.00195 0.00225 0.00267 0.00302 0.00339 0.00381 0.00515 0.00619 0.00734 0.00822 0.00987 0.01174 0.01310 0.01418 0.01509 0.01642 0.01690 0.01742 0.01779 0.01796 0.01822 0.01919 0.01948 0.02006 0.02124 0.02242 0.02264 0.02339 0.02365 0.02440 0.02518 0.02593 0.02651 0.02735 0.02754 0.02792 0.02828 0.02835 0.03201 0.03219 0.03618 0.03677 0.03938 0.04043 0.04081 0.04146 0.04193 0.04212 0.04253 0.04357 0.04575 0.04790 0.05021 0.05374 0.05635 0.05720 0.05915 0.06281 0.06488 0.06527 0.06568 0.06729 0.06826 0.07014 0.07151 0.07716 0.08335 0.08683 0.09200 0.09438 0.09715 0.09898 0.10349 0.11014 0.11105 0.11171 0.11389 0.11399 0.11549 0.11647 0.11726 0.11918 0.12134 0.12449 0.12494 0.12640 0.12730 0.12755 0.12820 0.12997 0.13189 0.13559 0.13597 0.13841 0.14057 0.14303 0.14436 0.15157 0.15210 0.15272 0.15880 0.16979 0.18059 0.18452 0.18659 0.18678 0.19043 0.19226 0.19258 0.19285 0.19362 0.19414 0.19529 0.19604 0.20031 0.20963 0.21515 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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 A116 A117 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 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0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00007 -0.00010 -0.00007 -0.00009 -0.00007 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00006 0.00012 0.00010 0.00017 0.00017 0.00017 0.00013 0.00014 0.00014 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.57459 2.93391 2.81213 2.80328 3.94539 2.67355 2.65889 2.85156 2.63574 2.05471 2.63746 2.05321 2.63816 2.64243 2.07832 2.06847 2.89679 2.06789 2.84100 2.62711 2.82206 2.06134 2.06117 2.55606 2.06386 2.07185 2.07045 4.44054 3.47387 3.47425 3.47421 2.06715 2.06923 2.06718 2.06708 2.06957 2.06713 2.06722 2.06932 2.06710 2.05343 2.05610 2.46441 1.90620 2.73511 3.06746 2.06913 2.06062 2.06419 1.83568 2.72173 2.06277 2.07013 2.06788 2.65643 2.65895 2.63862 2.05479 2.63800 2.05186 2.64180 2.05358 2.64103 2.05376 2.05308 2.10966 2.15552 2.01756 2.08263 2.09310 2.10550 2.10652 2.11666 2.05994 2.06898 2.09852 2.11565 2.07137 2.12062 2.09117 2.10234 2.09580 2.08504 1.90273 1.94211 1.97041 1.86235 1.85804 1.92297 1.94125 1.88775 1.80292 1.89621 2.05160 1.87673 2.08088 2.10571 2.09628 2.06841 2.06327 1.68502 2.01848 1.75140 1.76204 1.95156 1.92704 1.91332 1.91107 1.90886 1.84914 2.00709 2.00251 1.97905 1.81570 1.81791 1.81977 1.90865 1.92962 1.91056 1.90907 1.89616 1.90944 1.90949 1.93156 1.90784 1.90970 1.89585 1.90903 1.90613 1.93304 1.90894 1.90952 1.89367 1.91209 2.09175 2.09185 2.09958 2.11041 2.08038 2.09236 1.82338 1.94376 1.91144 1.94026 1.86921 1.89745 1.91849 1.92211 1.91546 1.97977 2.02655 1.90522 1.85673 1.94464 1.92875 1.90943 1.90360 1.91930 2.11266 2.10909 2.06140 2.11131 2.08708 2.08443 2.11201 2.07426 2.09689 2.09808 2.08912 2.09598 2.09727 2.08885 2.09702 2.08591 2.09800 2.09924 3.11035 3.25682 3.00636 3.12679 3.13895 3.12583 0.04197 -3.03292 -3.06630 0.14199 0.51147 2.59246 -1.70487 -2.66093 -0.57994 1.40592 -2.20224 0.94823 0.97107 -2.16165 -0.31806 2.81076 2.75635 -0.39801 -2.61173 1.56010 -0.51610 0.60916 -1.50220 2.70479 -0.01238 3.13823 3.14158 0.00900 0.00698 -3.12727 3.13613 0.00188 -1.48483 2.74902 0.57625 1.64766 -0.40168 -2.57445 -0.00963 3.14018 3.14122 0.00785 -0.01228 3.13380 3.13674 -0.00036 -3.13462 0.00246 0.01167 -3.13444 -3.13775 -0.00443 -0.00083 3.13248 -0.79378 -2.86971 1.27874 1.29326 -0.78267 -2.91740 -2.97698 1.23028 -0.90446 -1.58667 1.58167 2.55183 -0.56301 0.40715 -2.70769 2.81982 0.23204 -1.62118 -0.34838 -2.93616 1.49380 -3.11425 1.03655 -0.99424 0.05434 -2.07805 2.17434 0.45120 2.51449 2.56619 -1.65371 -1.65820 0.40509 -1.05263 3.12754 1.02285 1.15220 -0.95081 -3.05551 3.05400 0.95099 -1.15371 -1.02283 -3.12838 1.05115 3.05264 0.94709 -1.15656 1.15222 -0.95333 -3.05699 -1.04461 3.13449 1.02539 1.14979 -0.95429 -3.06340 3.04859 0.94451 -1.16460 -2.48145 1.53987 1.75219 -0.50967 -0.97457 1.12144 -3.09319 1.03343 3.12945 -1.08519 -0.88365 1.19611 -2.94775 3.13532 -1.06811 1.07122 3.12074 0.00835 -0.02949 3.14130 -3.12263 0.02639 0.02759 -3.10659 0.01331 -3.12289 3.12574 -0.01046 -0.00945 -3.14087 3.12462 -0.00680 0.00559 3.13808 -3.14141 -0.00893 -0.00749 -3.13997 3.12389 -0.00860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000582 0.000081 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.164244e-10 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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 1 1 1 2 2 3 3 4 4 5 5 7 7 7 9 9 9 12 12 14 14 15 15 15 18 18 18 22 23 23 23 24 24 24 28 28 28 32 32 32 36 38 40 41 41 42 43 43 43 44 44 49 49 49 53 53 54 54 55 55 56 56 58 58 60 2 12 53 3 22 4 5 9 38 6 36 8 36 38 10 11 12 13 14 15 18 16 17 40 19 20 21 23 24 28 32 25 26 27 29 30 31 33 34 35 37 39 41 42 43 44 45 46 47 48 49 50 51 52 54 55 56 57 58 59 60 61 60 62 63 1.3624 1.5526 1.4881 1.4834 2.0878 1.4148 1.407 1.509 1.3948 1.0873 1.3957 1.0865 1.3961 1.3983 1.0998 1.0946 1.5329 1.0943 1.5034 1.3902 1.4934 1.0908 1.0907 1.3526 1.0921 1.0964 1.0956 2.3498 1.8383 1.8385 1.8385 1.0939 1.095 1.0939 1.0938 1.0952 1.0939 1.0939 1.095 1.0939 1.0866 1.088 1.3041 1.0087 1.4474 1.6232 1.0949 1.0904 1.0923 0.9714 1.4403 1.0916 1.0955 1.0943 1.4057 1.4071 1.3963 1.0873 1.396 1.0858 1.398 1.0867 1.3976 1.0868 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A106 A107 A108 A109 A110 A111 2 2 12 1 1 3 2 2 4 3 3 9 3 3 6 8 8 36 4 4 4 10 10 11 1 1 1 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 19 19 20 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 5 5 7 4 4 7 40 40 42 41 41 41 45 45 46 42 42 48 44 44 44 50 50 51 1 1 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 38 38 38 41 41 41 43 43 43 43 43 43 44 44 44 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 12 53 53 3 22 22 4 5 5 9 38 38 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107.0978 108.7157 109.9215 110.1288 109.748 113.432 116.1135 109.1608 106.3829 111.4194 110.5092 109.402 109.0686 109.9676 121.0464 120.842 118.1097 120.9694 119.5809 119.4288 121.0095 118.8462 120.1429 120.2109 119.6975 120.0909 120.1647 119.6825 120.1501 119.514 120.2066 120.2774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A112 A113 A114 A115 A116 2 15 41 2 15 22 40 42 22 40 23 41 44 23 41 56 7 1 56 7 -1 -1 -1 -2 -2 178.2094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 186.6016 172.2548 179.1515 179.8505 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 12 12 53 53 2 2 2 53 53 53 2 2 12 12 1 1 22 22 1 1 1 3 3 3 2 2 5 5 2 2 4 4 3 3 3 38 38 38 3 3 9 9 3 3 6 6 8 8 38 38 8 8 36 36 4 4 4 10 10 10 11 11 11 1 1 9 9 13 13 12 12 12 18 18 18 12 12 12 15 15 15 14 14 16 16 17 17 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 40 40 43 43 40 40 40 42 42 42 42 42 42 48 48 48 1 1 55 55 1 1 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 41 41 44 44 44 44 44 44 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 2 2 2 2 12 12 12 12 12 12 53 53 53 53 3 3 3 3 23 23 23 23 23 23 4 4 4 4 5 5 5 5 9 9 9 9 9 9 38 38 38 38 36 36 36 36 36 36 36 36 38 38 38 38 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 41 41 41 41 41 41 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 44 44 44 44 43 43 43 43 43 43 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 3 22 3 22 9 13 14 9 13 14 54 55 54 55 4 5 4 5 24 28 32 24 28 32 9 38 9 38 6 36 6 36 10 11 12 10 11 12 7 39 7 39 7 37 7 37 5 37 5 37 4 39 4 39 1 13 14 1 13 14 1 13 14 15 18 15 18 15 18 16 17 40 16 17 40 19 20 21 19 20 21 42 43 42 43 42 43 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 48 49 48 49 45 46 47 45 46 47 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 2.4054 -173.7728 -175.6855 8.1363 29.3048 148.5363 -97.6824 -152.4603 -33.2288 80.5524 -126.1791 54.3292 55.6377 -123.8539 -18.2237 161.0444 157.9266 -22.8052 -149.6416 89.3866 -29.5706 34.9022 -86.0697 154.9731 -0.7095 179.8071 179.9991 0.5157 0.4001 -179.1791 179.6872 0.108 -85.0735 157.5078 33.017 94.4046 -23.014 -147.5049 -0.5517 179.9192 179.9789 0.4499 -0.7037 179.5538 179.7218 -0.0207 -179.6004 0.141 0.6685 -179.5902 -179.7798 -0.254 -0.0476 179.4782 -45.4806 -164.4222 73.2669 74.098 -44.8437 -167.1545 -170.5688 70.4895 -51.8213 -90.912 90.6217 146.2065 -32.2599 23.3256 -155.1408 161.5637 13.2946 -92.8874 -19.9615 -168.2306 85.5874 -178.4324 59.3907 -56.9648 3.1148 -119.0621 124.5824 25.8559 144.0749 147.0355 -94.7455 -95.0037 23.2153 -60.3117 179.1947 58.6045 66.0158 -54.4778 -175.068 174.9809 54.4873 -66.1029 -58.6042 -179.2433 60.2261 174.9032 54.2641 -66.2665 66.0169 -54.6223 -175.1528 -59.852 179.593 58.75 65.878 -54.6769 -175.5199 174.6713 54.1164 -66.7266 -142.1814 88.2245 100.3863 -29.2079 -55.8487 64.2441 -177.2367 59.2035 179.2963 -62.1845 -50.6269 68.5344 -168.8915 179.6435 -61.1952 61.3789 178.805 0.4782 -1.6898 179.9833 -178.9133 1.5118 1.5805 -177.9944 0.7625 -178.9287 179.0919 -0.5994 -0.5416 -179.9588 179.0278 -0.3895 0.3202 179.7985 -179.9898 -0.5115 -0.429 -179.907 178.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0761638627 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.1964171 0.0825120 0.0642366 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 504 505 505 505 505 MxSgAt= 63 MxSgA2= 63. 1 Closed 1 1 1 -1563.10345501324 -1563.10345501 1 1.465011215982e+03 -9.783994929705e+03 3.661516251675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 837116 IEndB= 837116 NGot= 5502926848 MDV= 5502375215 LenX= 5502375215 LenY= 5502106373 Requested convergence on RMS density matrix=1.00D-08 within 128 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= 63. Will process 64 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. MDV= 5502925726 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 192 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 5.11D+02 1.12D+01. AX will form 72 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 3.96D+01 8.54D-01. 189 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 3.73D-01 7.42D-02. 189 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.36D-03 4.16D-03. 189 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 1.99D-06 1.82D-04. 123 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 2.23D-09 3.60D-06. 11 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 1.76D-12 8.56D-08. 3 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 2.04D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 1085 with 192 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 447.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 494.955 19.206 532.931 27.790 8.386 315.101 537.508 22.170 608.945 47.612 16.124 396.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT23664.800S Tue Oct 4 17:05:17 2022 -10.24847 -10.22040 -10.20429 -10.20346 -10.20209 -10.19966 -10.19815 -10.19612 -10.19497 -10.19486 -10.19475 -10.19448 -10.19443 -10.19427 -10.19380 -10.19331 -10.19255 -10.19092 -10.18946 -10.18881 -10.18813 -10.18808 -6.59622 -4.75786 -4.75785 -4.75513 -4.15750 -2.34463 -2.32529 -2.32434 -1.08194 -1.06003 -0.88981 -0.86335 -0.85638 -0.81067 -0.79030 -0.78076 -0.76317 -0.75311 -0.73978 -0.73193 -0.72316 -0.71558 -0.71400 -0.71317 -0.71299 -0.65698 -0.63036 -0.61324 -0.59923 -0.58983 -0.57693 -0.56892 -0.56362 -0.54309 -0.53438 -0.52285 -0.51370 -0.50738 -0.49642 -0.48714 -0.47522 -0.47029 -0.46531 -0.46436 -0.46219 -0.45986 -0.45527 -0.45315 -0.44824 -0.44791 -0.43944 -0.43247 -0.42813 -0.42599 -0.42245 -0.42214 -0.42181 -0.41385 -0.40914 -0.40797 -0.40260 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0.54173 0.54538 0.55047 0.55381 0.55864 0.56441 0.57102 0.57374 0.58289 0.58901 0.59583 0.59977 0.60632 0.60815 0.61217 0.61471 0.61942 0.62152 0.62476 0.62757 0.63263 0.63826 0.64161 0.64263 0.65298 0.66150 0.67391 0.67621 0.68023 0.68669 0.68985 0.69828 0.69880 0.70099 0.71389 0.72193 0.72878 0.73171 0.73759 0.74346 0.74940 0.76555 0.77187 0.77941 0.78382 0.78537 0.79620 0.80329 0.80406 0.80517 0.81769 0.82144 0.82533 0.83036 0.83412 0.83692 0.83994 0.84318 0.84711 0.85158 0.85389 0.85881 0.86300 0.86899 0.87219 0.87485 0.88145 0.88632 0.88781 0.89237 0.89429 0.89882 0.90168 0.90762 0.91010 0.91667 0.92458 0.92776 0.92964 0.93040 0.93572 0.93598 0.94272 0.94642 0.95584 0.96067 0.96192 0.96267 0.97430 0.98382 0.98616 0.99723 1.00163 1.01095 1.01207 1.02314 1.03428 1.03786 1.04499 1.05172 1.05333 1.06688 1.07224 1.08702 1.09014 1.09530 1.10595 1.11864 1.13074 1.13615 1.14336 1.15469 1.15550 1.15934 1.17182 1.17953 1.19209 1.21013 1.22217 1.23847 1.24145 1.26023 1.26806 1.27970 1.28477 1.31020 1.32178 1.33330 1.34187 1.35443 1.36135 1.38318 1.38938 1.41058 1.42217 1.43130 1.44074 1.44481 1.44948 1.45906 1.46311 1.46677 1.47336 1.47457 1.48297 1.48882 1.49446 1.50805 1.50862 1.52783 1.54227 1.54806 1.55727 1.56884 1.61293 1.63030 1.64947 1.66507 1.67377 1.68728 1.68950 1.69057 1.72025 1.73773 1.75624 1.76353 1.77706 1.78154 1.79547 1.80651 1.81601 1.81752 1.82446 1.82900 1.84740 1.85728 1.87282 1.88430 1.88790 1.90128 1.90847 1.92567 1.93230 1.93709 1.94948 1.95559 1.97039 1.98169 1.98342 1.98585 1.99084 2.00466 2.01386 2.04803 2.04918 2.05532 2.05961 2.07931 2.08808 2.09589 2.09928 2.10186 2.12360 2.12940 2.13446 2.14390 2.14634 2.15884 2.17023 2.19071 2.20488 2.21378 2.21470 2.22154 2.22377 2.23316 2.23965 2.24828 2.24992 2.25565 2.26095 2.26759 2.26845 2.27461 2.27902 2.28552 2.28722 2.29097 2.30281 2.30802 2.31872 2.32392 2.33124 2.33351 2.34030 2.37167 2.38053 2.38427 2.40639 2.42257 2.43041 2.47900 2.49928 2.51432 2.53557 2.56238 2.57418 2.59106 2.61205 2.62893 2.63404 2.64937 2.66238 2.67615 2.70474 2.72071 2.73342 2.74172 2.75695 2.76058 2.77334 2.78096 2.78357 2.79904 2.80776 2.82908 2.85794 2.88415 2.93071 2.98064 3.03212 3.12526 3.18683 3.40164 3.42857 43.65675 43.74961 43.97837 87.92702 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 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 C C C C C H C H C H H C H C C H H C H H H Au P C H H H C H H H C H H H C H C H H O H C O H H H H C H H H C C C C H C H C H H H -0.044156 -0.136674 0.064517 0.117288 -0.202314 0.175270 -0.138543 0.143063 -0.375031 0.176123 0.175349 -0.232790 0.167374 0.301178 -0.600181 0.209113 0.210341 -0.535881 0.186043 0.201682 0.228575 -0.285579 0.637102 -0.655497 0.212786 0.197686 0.212092 -0.653818 0.213387 0.197367 0.212717 -0.657507 0.211877 0.197546 0.214574 -0.150827 0.143225 -0.206739 0.135030 0.367402 -0.660663 0.485863 -0.238854 -0.652150 0.179316 0.198217 0.195095 0.452595 -0.222879 0.183504 0.176476 0.181515 0.115331 -0.193948 -0.163224 -0.141897 0.146067 -0.146384 0.173582 -0.140956 0.145963 0.148209 0.146052 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 12 14 15 18 22 23 24 28 32 36 38 41 43 44 49 53 54 55 56 58 60 C C C C C C C C C C C Au P C C C C C O C O C C C C C C C -0.044156 -0.136674 0.064517 0.117288 -0.027043 0.004519 -0.023560 -0.065416 0.301178 -0.180726 0.080419 -0.285579 0.637102 -0.032933 -0.030347 -0.033509 -0.007601 -0.071709 0.192601 0.333774 -0.199555 0.318616 0.115331 -0.047881 0.010358 0.004065 0.001825 0.005097 1.00000 -4.60767445e+00 -1.33984181e+00 -3.42232326e-01 4.94955225e+02 1.92060891e+01 5.32930830e+02 2.77902003e+01 8.38581000e+00 3.15100669e+02 -1098.7981 -0.0007 -0.0003 0.0010 1.8313 5.6417 10.3988 20.4242 24.5474 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1098.7980 20.3173 24.2314 27.5762 29.5381 34.4653 41.0330 47.5727 55.3309 61.1019 65.7233 72.1390 86.2744 95.9280 102.3526 108.9406 113.5368 121.1823 128.3258 149.3830 158.6002 163.0750 172.1929 183.2502 188.2048 191.4641 202.3069 205.4853 208.5591 221.2876 222.5210 241.4068 250.4527 257.8074 265.0301 281.2836 309.3033 319.3868 344.3807 361.3735 379.9346 420.9670 429.2051 442.4077 459.2800 470.1874 497.8650 521.3189 552.8506 556.9399 586.4144 599.7444 630.1210 657.3718 661.2044 668.6350 691.7464 708.1353 718.8523 738.5003 741.1451 743.2598 769.9842 781.6381 784.1014 808.1226 818.4238 851.5895 861.2097 882.9914 883.8829 885.3180 910.5101 918.0174 933.9846 954.9706 967.9038 978.4419 984.8704 988.1223 989.8662 990.5005 997.9195 999.7602 1001.7998 1013.5523 1024.6747 1033.8209 1042.9043 1054.8297 1058.9873 1064.0353 1073.6275 1095.7156 1112.2850 1113.1341 1144.0887 1146.4882 1185.9552 1191.3293 1195.8650 1197.7900 1215.4940 1223.3757 1230.5438 1241.4565 1264.9377 1282.8735 1300.2102 1329.4864 1330.4774 1338.8002 1350.4937 1351.2172 1351.6500 1361.6250 1365.4883 1372.0520 1387.9094 1401.7680 1415.5688 1424.7441 1449.9255 1474.9904 1478.5918 1479.3868 1483.4867 1485.9609 1488.5150 1491.0468 1491.9818 1495.4614 1498.4385 1503.2072 1506.8039 1516.3042 1518.5557 1520.2104 1526.0855 1528.2132 1533.0164 1536.3119 1555.0992 1584.9145 1612.8966 1623.9132 1627.8760 1651.3334 1653.3519 3022.7872 3037.4597 3059.2006 3059.3955 3060.1438 3060.9338 3064.2721 3082.1613 3086.0386 3109.2030 3117.5884 3118.2762 3133.3854 3145.4787 3146.1532 3146.8288 3152.6900 3153.2282 3153.3707 3154.1597 3157.6502 3170.3037 3175.2372 3179.2899 3179.7194 3186.9995 3187.2780 3195.1601 3197.2925 3204.3227 3206.4421 3210.5349 3214.8035 3744.5496 1.1534 4.9913 4.3589 3.9720 4.1823 2.9033 5.1599 4.2261 4.8735 3.9976 3.2173 4.0931 4.3367 2.0430 4.1956 1.6036 2.6442 3.5585 2.4677 2.8132 3.7452 3.2857 3.6197 3.6873 1.1378 3.2886 3.4616 1.2449 1.1327 1.1760 1.0645 3.8787 2.6672 2.8417 3.5551 3.1068 4.3107 4.0856 3.7358 2.9885 4.3679 3.0333 1.3065 2.7468 2.4563 3.4853 4.3784 3.8728 4.2923 4.6137 5.6144 2.8265 5.6625 3.3184 5.6743 4.1435 2.3616 1.6988 1.7080 4.1713 4.2134 2.6674 3.9605 2.0721 1.5999 3.6974 1.1595 4.5339 1.2413 1.2423 1.3059 1.4108 1.2029 2.5708 1.5333 1.4711 1.9189 1.3457 4.5530 1.3947 1.3871 1.2711 1.5001 2.1386 1.2783 6.0127 1.8128 6.1033 1.9306 1.5043 2.0745 1.5963 2.2900 2.1197 1.1658 1.5653 1.7990 1.1798 1.2580 1.2444 1.1009 1.1013 1.1834 1.7909 1.7989 2.4993 2.5228 1.5225 1.7725 2.4460 2.9754 1.3677 1.5440 1.2111 1.2086 2.2132 1.6803 1.1982 1.2580 1.5642 1.2430 1.2586 1.2265 1.0536 1.0485 1.0483 2.1723 1.0491 1.0486 1.1331 1.8842 1.1269 1.0434 1.1395 1.2526 1.1055 1.0584 1.0817 1.9423 1.0391 1.0597 2.1888 1.1106 7.0983 2.2569 5.4624 5.3588 5.5658 5.5941 1.0708 1.0494 1.0329 1.0372 1.0326 1.0326 1.0342 1.0837 1.0536 1.0919 1.0737 1.0782 1.1079 1.1041 1.1050 1.1048 1.1041 1.1049 1.1039 1.1037 1.1044 1.1046 1.0873 1.0869 1.0885 1.1074 1.0868 1.0913 1.0912 1.1141 1.0935 1.0973 1.0978 1.0664 0.8205 0.0012 0.0015 0.0018 0.0021 0.0020 0.0051 0.0056 0.0088 0.0088 0.0082 0.0126 0.0190 0.0111 0.0259 0.0112 0.0201 0.0308 0.0239 0.0370 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