Gaussian 09 GINC-KIMIK6014 ACATAFFO opt freq EM64L-G09RevD.01 26-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(modredundant) EmpiricalDispersion=GD3 nosymm scf(maxcyc=100,xqc) 604.0785110000003 1 1 AuxInfo=1/0/N:12,16,4,34,36,3,9,8,39,1,2,40,7,38;50,54,44,42;58,62,48,45;21,25,29,20;33/E:(1,2);2*(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;;;/rA:65nC3C3C3C3HHC3C3CHHCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrC3CHOHCOHHCHCHHHCHHHCHHHCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s12;s12;;s16;s16;s16;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s8s20;s3s4;s34;s1s4;s36;s8;s12s16;s7s9s39;s40;;s42;s42;;s44;s45;s45;s48;s44;s50;s50;s50;s44;s54;s54;s54;s48;s58;s58;s58;s48;s62;s62;s62;/rC:2.614,1.7581,-.1434;1.9353,.5954,.2615;2.64,-.6085,.3847;4.6636,.5177,-.3559;2.1401,-1.5069,.7334;5.7237,.48,-.59;.5022,.9085,.5014;-.497,-.0026,.4614;1.6907,2.9526,-.1825;1.4275,3.2112,-1.2154;2.1361,3.8418,.2687;-.6626,2.4383,2.8882;-.3504,2.9109,3.827;-1.7449,2.6081,2.7989;-.4871,1.3623,2.9158;.2103,4.5806,1.8753;-.6203,5.0298,2.4285;1.1191,4.7554,2.4721;.3361,5.0814,.9133;-.3847,-4.3621,-.1797;-1.3335,-5.3476,1.0461;-1.2449,-6.4168,.8276;-.9459,-5.1479,2.0492;-2.3867,-5.0546,1.0124;1.3126,-5.061,-.1156;1.2879,-6.1405,-.2969;1.9329,-4.5777,-.8758;1.7489,-4.8669,.8684;-1.037,-4.9014,-1.8102;-2.0857,-4.6042,-1.8996;-.4658,-4.4178,-2.6078;-.9557,-5.9886,-1.9126;-.4497,-2.0488,.1739;4.0008,-.6394,.0725;4.5522,-1.5699,.1754;3.9687,1.7265,-.4629;4.481,2.6314,-.7794;-2.3654,.678,.6145;.0319,3.1029,1.7581;.4507,2.4255,.5973;-.5256,2.8657,-.0895;-1.3226,3.4688,-1.1223;-.8498,4.3302,-1.3033;-1.3826,2.6949,-2.3373;.0341,5.7427,-1.3496;-1.8955,1.7641,-2.0966;.7053,5.7901,-2.0496;-.7782,6.9309,-1.3918;-1.2908,7.0304,-2.355;-2.1857,3.473,-3.3961;-1.6616,4.3697,-3.6535;-2.3055,2.8667,-4.2696;-3.1481,3.7233,-3.001;.0257,2.3846,-2.8777;.5908,1.8723,-2.1273;-.0543,1.767,-3.7478;.519,3.299,-3.1335;-1.8235,6.7797,-.271;-1.3252,6.6871,.6714;-2.4575,7.6415,-.256;-2.414,5.9055,-.4496;.0776,8.183,-1.124;.794,8.3001,-1.9101;-.5545,9.0455,-1.086;.5877,8.0732,-.1899;/R:/0/N:12,16,21,25,29,4,34,36,3,9,39,1,2,40,7,8,33,38,20;50,54,44,42;58,62,48,45/E:(1,2)(3,4,5);2*(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-148344.inp" -scrdir="/scratch/" nproc=20 Mem=40000MB Chk=AC01-Br-TS3a-10-ipr #p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(modredundant) 1/14=-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=100,8=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 1/14=-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=100,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/14=-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 40 41 B F 41 42 A F 40 41 42 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 12 12 12 12 1 1 12 12 12 1 1 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 79 12 12 1 16 1 12 16 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 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 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 12.0000000 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 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 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 0 0 1 0 1 0 0 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 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 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 R66 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 12 12 16 16 16 16 20 20 20 20 21 21 21 25 25 25 29 29 29 34 36 39 40 41 42 42 43 44 44 44 45 45 48 48 48 50 50 50 54 54 54 58 58 58 62 62 62 2 9 36 3 7 5 34 6 34 36 8 40 33 38 10 11 40 13 14 15 39 17 18 19 39 21 25 29 33 22 23 24 26 27 28 30 31 32 35 37 40 41 42 43 44 45 46 50 54 47 48 49 58 62 51 52 53 55 56 57 59 60 61 63 64 65 1.4058 1.5103 1.3922 1.4004 1.4865 1.0856 1.3964 1.0863 1.4005 1.3984 1.3528 1.521 2.0668 1.9944 1.0968 1.092 1.5567 1.0965 1.0992 1.0906 1.4836 1.0944 1.1012 1.0918 1.493 1.8368 1.8367 1.8372 2.3411 1.095 1.0937 1.0937 1.0949 1.0938 1.0937 1.0936 1.0937 1.095 1.0866 1.0869 1.4077 1.2722 1.4373 0.9992 1.4417 1.6669 1.0897 1.54 1.54 0.9709 1.44 1.0957 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|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|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 A112 A113 A114 A115 A116 A117 A118 2 2 9 1 1 3 2 2 5 6 6 34 2 2 8 7 7 33 1 1 1 10 10 11 13 13 13 14 14 15 17 17 17 18 18 19 21 21 21 25 25 29 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 3 3 4 1 1 4 12 12 16 7 7 7 9 9 39 40 41 41 43 42 42 42 46 46 50 43 43 47 45 45 45 49 49 58 44 44 44 51 51 52 44 44 44 55 55 56 48 48 48 59 59 60 48 48 48 63 63 64 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 34 34 34 36 36 36 39 39 39 40 40 40 40 40 40 41 42 42 42 44 44 44 44 44 44 45 45 45 48 48 48 48 48 48 50 50 50 50 50 50 54 54 54 54 54 54 58 58 58 58 58 58 62 62 62 62 62 62 9 36 36 3 7 7 5 34 34 34 36 36 8 40 40 33 38 38 10 11 40 11 40 40 14 15 39 15 39 39 18 19 39 19 39 39 25 29 33 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 4 35 35 4 37 37 16 40 40 9 39 41 39 41 41 42 43 44 44 46 50 54 50 54 54 47 48 48 49 58 62 58 62 62 51 52 53 52 53 53 55 56 57 56 57 57 59 60 61 60 61 61 63 64 65 64 65 65 111.498 121.1377 127.362 119.5657 109.7372 130.6959 120.526 119.3183 120.1494 119.9423 119.8912 120.1588 124.4344 104.6497 130.4401 130.8437 117.377 111.7116 110.9469 112.5769 101.8977 107.1614 111.1298 113.1752 106.4616 110.9595 109.0181 108.2303 109.2639 112.7024 106.6933 110.1529 110.81 108.0359 107.3496 113.4921 104.4725 104.5597 114.52 104.3249 113.3537 114.4708 110.4235 109.3325 109.4625 109.4244 109.4682 108.7026 110.3961 109.3699 109.4207 109.4757 109.4509 108.7008 109.4667 109.3889 110.3668 108.7269 109.4706 109.3949 120.7492 119.4916 119.755 119.0449 120.4345 120.5165 116.0711 123.4917 120.3598 106.2124 122.8195 109.6956 119.1507 102.9276 92.8837 163.4616 103.2701 113.7932 109.2567 106.9789 109.2637 111.4602 109.7522 109.6206 109.719 115.3404 113.6349 109.1784 111.3781 106.2949 110.6313 109.3408 109.8178 109.2954 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A119 A120 A121 A122 8 42 8 42 33 43 33 43 20 45 20 45 5 1 5 1 -1 -1 -2 -2 179.847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6462 180.7444 187.826 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 9 9 36 36 2 2 2 36 36 36 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 36 36 6 6 34 34 2 2 40 40 2 2 2 8 8 8 7 7 7 38 38 38 1 1 1 10 10 10 11 11 11 13 13 14 14 15 15 17 17 18 18 19 19 25 25 25 29 29 29 33 33 33 21 21 21 29 29 29 33 33 33 21 21 21 25 25 25 33 33 33 12 12 12 16 16 16 7 9 39 40 40 41 41 44 44 41 41 41 43 43 43 42 42 42 46 46 46 54 54 54 42 42 42 46 46 46 50 50 50 43 43 43 47 47 47 45 45 45 49 49 49 62 62 62 45 45 45 49 49 49 58 58 58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 39 39 39 39 39 39 40 40 40 41 41 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 2 2 2 2 9 9 9 9 9 9 36 36 36 36 3 3 3 3 7 7 7 7 34 34 34 34 34 34 34 34 36 36 36 36 8 8 8 8 40 40 40 40 40 40 20 20 20 20 20 20 40 40 40 40 40 40 40 40 40 39 39 39 39 39 39 39 39 39 39 39 39 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 40 40 40 40 40 40 41 41 41 42 42 45 45 45 45 44 44 44 44 44 44 50 50 50 50 50 50 50 50 50 54 54 54 54 54 54 54 54 54 48 48 48 48 48 48 58 58 58 58 58 58 58 58 58 62 62 62 62 62 62 62 62 62 3 7 3 7 10 11 40 10 11 40 4 37 4 37 5 34 5 34 8 40 8 40 4 35 4 35 3 35 3 35 1 37 1 37 33 38 33 38 9 39 41 9 39 41 21 25 29 21 25 29 7 39 41 7 39 41 7 39 41 16 40 16 40 16 40 12 40 12 40 12 40 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 7 9 41 7 9 41 42 42 42 43 44 47 48 47 48 46 50 54 46 50 54 51 52 53 51 52 53 51 52 53 55 56 57 55 56 57 55 56 57 49 58 62 49 58 62 59 60 61 59 60 61 59 60 61 63 64 65 63 64 65 63 64 65 -178.594 1.0473 1.9169 -178.4418 -104.6219 135.29 13.7452 74.8279 -45.2602 -166.805 -1.0338 179.7012 179.5643 0.2993 177.6003 -1.4843 -1.9544 178.961 156.9056 -15.8916 -23.5059 163.6968 0.2182 179.4722 -178.87 0.3841 179.6573 0.4053 0.665 -178.5871 -179.2504 0.014 -0.2575 179.0069 3.361 -173.3624 174.1899 -2.5335 24.0929 -118.2007 134.6748 -148.098 69.6084 -37.5161 130.7436 10.8164 -108.4378 -52.8356 -172.7628 67.983 -22.9048 121.0422 -138.1725 95.3316 -120.7214 -19.9361 -144.035 -0.088 100.6972 -37.8054 145.39 78.1691 -98.6355 -161.4706 21.7248 -31.9319 144.9798 84.2154 -98.8729 -156.4785 20.4333 -54.5261 65.919 -175.1086 54.8061 175.2512 -65.7764 -179.117 -58.6719 60.3005 55.2566 175.7719 -65.2605 -54.2472 66.2681 -174.7643 -179.412 -58.8968 60.0708 65.4737 -175.488 -55.0789 174.9136 -66.0481 54.361 -60.634 58.4043 178.8134 -13.3066 -151.0488 102.4171 170.02 32.2778 -74.2564 -104.8998 7.8326 128.6279 -47.5135 70.8008 96.0312 -133.8272 -24.5177 105.624 64.7051 -176.543 -55.1148 179.5246 -61.7235 59.7047 64.9061 -175.0939 -55.0939 -178.0824 -58.0824 61.9176 -57.5709 62.4291 -177.5709 56.9998 176.9998 -63.0002 -61.2459 58.7541 178.7541 178.1629 -61.8371 58.1629 -69.9211 49.0897 167.6392 60.383 179.3938 -62.0567 59.9303 179.9304 -60.0697 -179.732 -59.732 60.268 -59.4951 60.5049 -179.4951 64.2527 -175.7473 -55.7473 -59.0938 60.9063 -179.0938 -179.0379 -59.0379 60.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 359 390 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 29 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00239 0.00245 0.00260 0.00286 0.00315 0.00378 0.00464 0.00593 0.00675 0.00680 0.00704 0.00749 0.00927 0.00955 0.01146 0.01391 0.01467 0.01545 0.01656 0.01809 0.02089 0.02105 0.02106 0.02116 0.02134 0.02149 0.02203 0.02462 0.02650 0.03086 0.03174 0.03639 0.03958 0.04167 0.04269 0.04337 0.04553 0.04899 0.04996 0.05241 0.05454 0.05481 0.05521 0.05563 0.05594 0.05614 0.05656 0.05775 0.05883 0.05889 0.05890 0.05910 0.06022 0.06027 0.06031 0.06344 0.06478 0.06535 0.06776 0.06934 0.07002 0.07329 0.07723 0.07899 0.08027 0.08124 0.08409 0.09156 0.10287 0.10911 0.13150 0.14362 0.14492 0.14687 0.14845 0.15134 0.15351 0.15694 0.15928 0.15931 0.15978 0.15994 0.15997 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16015 0.16027 0.16031 0.16052 0.16068 0.16091 0.16100 0.16165 0.16180 0.16241 0.16420 0.16571 0.16725 0.16979 0.17209 0.17527 0.18575 0.19313 0.19736 0.21066 0.22000 0.22357 0.22642 0.22995 0.23453 0.23479 0.23598 0.24047 0.24733 0.24799 0.25820 0.26212 0.26946 0.27899 0.28581 0.28878 0.29464 0.29645 0.30559 0.32440 0.33516 0.33564 0.33760 0.33960 0.34064 0.34145 0.34225 0.34244 0.34249 0.34265 0.34279 0.34327 0.34385 0.34387 0.34388 0.34392 0.34399 0.34405 0.34609 0.34822 0.35047 0.35170 0.35214 0.35245 0.35390 0.35877 0.36691 0.37216 0.37229 0.37232 0.37253 0.37257 0.37276 0.37282 0.37345 0.37451 0.37572 0.37922 0.39488 0.40264 0.41978 0.42182 0.44308 0.45574 0.45869 0.45917 0.46692 0.48551 0.52335 0.53370 0.68836 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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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 A118 A119 A120 A121 A122 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 2.65598 2.85246 2.63157 2.64704 2.80900 2.05150 2.63817 2.05280 2.64704 2.64187 2.55714 2.87444 3.90659 3.76749 2.06952 2.06375 2.94155 2.07180 2.07702 2.06096 2.80301 2.06853 2.08084 2.06217 2.82070 3.47115 3.47094 3.47155 4.42341 2.06910 2.06687 2.06681 2.06908 2.06687 2.06683 2.06662 2.06685 2.06927 2.05330 2.05406 2.66136 2.40420 2.71603 1.88675 2.75854 3.17527 2.06336 2.88186 2.88220 1.83662 2.75334 2.07632 2.87643 2.87942 2.07286 2.06907 2.06800 2.06834 2.06970 2.07300 2.07028 2.06788 2.06814 2.07213 2.06958 2.07039 1.94900 2.11433 2.21982 2.08604 1.91584 2.28131 2.10366 2.08313 2.09630 2.09355 2.09285 2.09666 2.16906 1.82978 2.27501 2.28688 2.05018 1.94522 1.93738 1.95976 1.78207 1.87156 1.94281 1.97134 1.85854 1.93664 1.90272 1.88846 1.90730 1.96684 1.86224 1.91996 1.93292 1.88797 1.87374 1.98198 1.82316 1.82516 1.99612 1.82112 1.97939 1.99926 1.92738 1.90795 1.91066 1.90983 1.91061 1.89712 1.92658 1.90901 1.90971 1.91081 1.91024 1.89723 1.91043 1.90931 1.92614 1.89770 1.91068 1.90932 2.10746 2.08544 2.09022 2.07825 2.10141 2.10346 2.02566 2.15914 2.09707 1.85861 2.14506 1.90804 2.07160 1.81116 1.61588 2.85294 1.81058 2.09962 1.91387 1.81394 1.89136 1.93633 1.92242 1.91539 1.97734 2.01411 1.99087 1.90084 1.88639 1.85559 1.91470 1.91076 1.91824 1.97533 1.93173 1.92183 1.93155 1.88559 1.89616 1.89590 1.93552 1.91926 1.93378 1.88779 1.90256 1.88357 1.92768 1.91870 1.93517 1.89226 1.89485 1.89424 1.94030 1.92506 1.92293 1.88258 1.89548 1.89635 3.13972 3.12041 3.14889 3.31291 -3.11463 0.02863 0.03545 -3.10448 -1.85957 2.32886 0.21252 1.27291 -0.82184 -2.93818 -0.01932 3.13438 3.13217 0.00268 3.10079 -0.02687 -0.04287 3.11266 2.74309 -0.26525 -0.39659 2.87825 0.00305 3.13328 -3.12467 0.00556 3.13772 0.00752 0.01311 -3.11709 -3.12959 -0.00012 -0.00498 3.12450 0.08242 -3.00890 3.05469 -0.03663 0.39171 -2.08653 2.33816 -2.60533 1.19962 -0.65888 2.24316 0.15304 -1.93245 -0.95076 -3.04088 1.15682 -0.36609 2.14523 -2.37900 1.70216 -2.06971 -0.31076 -2.47440 0.03691 1.79587 -0.65474 2.54199 1.37008 -1.71638 -2.81300 0.38372 -0.58321 2.50535 1.44355 -1.75107 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-0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00005 -0.00013 -0.00009 -0.00012 -0.00016 -0.00013 -0.00015 -0.00011 -0.00008 -0.00010 -0.00018 -0.00018 -0.00021 -0.00010 -0.00010 -0.00013 0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 2.65598 2.85246 2.63157 2.64703 2.80898 2.05151 2.63818 2.05280 2.64704 2.64188 2.55714 2.87444 3.90656 3.76753 2.06952 2.06376 2.94155 2.07180 2.07702 2.06096 2.80302 2.06853 2.08084 2.06217 2.82071 3.47115 3.47095 3.47155 4.42340 2.06910 2.06687 2.06681 2.06908 2.06688 2.06683 2.06662 2.06685 2.06926 2.05330 2.05406 2.66135 2.40420 2.71603 1.88675 2.75854 3.17518 2.06337 2.88185 2.88219 1.83661 2.75334 2.07632 2.87642 2.87941 2.07286 2.06908 2.06801 2.06834 2.06971 2.07301 2.07029 2.06788 2.06815 2.07213 2.06959 2.07039 1.94900 2.11432 2.21982 2.08605 1.91585 2.28129 2.10366 2.08313 2.09631 2.09355 2.09285 2.09666 2.16907 1.82979 2.27500 2.28687 2.05018 1.94523 1.93738 1.95978 1.78206 1.87157 1.94279 1.97133 1.85854 1.93663 1.90272 1.88848 1.90728 1.96684 1.86223 1.91996 1.93290 1.88797 1.87377 1.98197 1.82315 1.82516 1.99614 1.82111 1.97941 1.99924 1.92738 1.90795 1.91066 1.90983 1.91061 1.89712 1.92658 1.90900 1.90971 1.91080 1.91024 1.89723 1.91043 1.90931 1.92614 1.89770 1.91068 1.90932 2.10746 2.08544 2.09022 2.07825 2.10141 2.10346 2.02567 2.15916 2.09705 1.85864 2.14505 1.90806 2.07158 1.81117 1.61585 2.85294 1.81063 2.09958 1.91390 1.81396 1.89137 1.93634 1.92238 1.91541 1.97732 2.01407 1.99098 1.90089 1.88641 1.85556 1.91471 1.91076 1.91824 1.97532 1.93178 1.92180 1.93155 1.88559 1.89616 1.89588 1.93554 1.91930 1.93375 1.88779 1.90256 1.88354 1.92769 1.91870 1.93519 1.89226 1.89483 1.89423 1.94031 1.92505 1.92294 1.88257 1.89548 1.89634 3.13974 3.12044 3.14891 3.31285 -3.11467 0.02859 0.03542 -3.10451 -1.85956 2.32885 0.21251 1.27290 -0.82187 -2.93821 -0.01931 3.13438 3.13219 0.00270 3.10082 -0.02684 -0.04284 3.11269 2.74313 -0.26517 -0.39655 2.87833 0.00304 3.13327 -3.12468 0.00555 3.13771 0.00751 0.01309 -3.11710 -3.12959 -0.00011 -0.00496 3.12452 0.08250 -3.00884 3.05472 -0.03661 0.39163 -2.08660 2.33812 -2.60537 1.19958 -0.65888 2.24294 0.15280 -1.93266 -0.95097 -3.04112 1.15661 -0.36603 2.14529 -2.37898 1.70220 -2.06967 -0.31075 -2.47436 0.03695 1.79587 -0.65486 2.54181 1.36994 -1.71657 -2.81312 0.38355 -0.58334 2.50527 1.44342 -1.75116 -2.75369 0.33492 -0.95332 1.14877 -3.05812 0.95521 3.05730 -1.14958 -3.12731 -1.02522 1.05108 0.96315 3.06662 -1.14007 -0.94835 1.15512 -3.05157 -3.13541 -1.03194 1.04456 1.14196 -3.06355 -0.96200 3.05198 -1.15353 0.94803 -1.05677 1.02091 3.12246 -0.22744 -2.63065 1.78088 2.97138 0.56816 -1.30349 -2.05932 -0.08171 2.01949 -0.50537 1.64060 1.54301 -2.47167 -0.74361 1.52489 1.21087 -3.02776 -0.84655 -2.97692 -0.93237 1.24884 1.13840 -3.06112 -0.96480 3.11203 -1.08750 1.00883 -1.01837 1.06529 -3.12157 0.99782 3.08499 -1.11743 -0.99685 1.09033 -3.11210 3.12972 -1.06629 1.01447 -1.16999 0.88002 3.02178 1.10794 -3.12524 -0.98348 1.13842 -3.05739 -0.96281 -3.11101 -1.02364 1.07094 -0.96465 1.12273 -3.06588 1.05392 3.14138 -1.04833 -1.01794 1.06952 -3.12019 3.12302 -1.07270 1.02078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000961 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.944916e-09 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 R66 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 12 12 16 16 16 16 20 20 20 20 21 21 21 25 25 25 29 29 29 34 36 39 40 41 42 42 43 44 44 44 45 45 48 48 48 50 50 50 54 54 54 58 58 58 62 62 62 2 9 36 3 7 5 34 6 34 36 8 40 33 38 10 11 40 13 14 15 39 17 18 19 39 21 25 29 33 22 23 24 26 27 28 30 31 32 35 37 40 41 42 43 44 45 46 50 54 47 48 49 58 62 51 52 53 55 56 57 59 60 61 63 64 65 1.4055 1.5095 1.3926 1.4008 1.4865 1.0856 1.3961 1.0863 1.4008 1.398 1.3532 1.5211 2.0673 1.9937 1.0951 1.0921 1.5566 1.0963 1.0991 1.0906 1.4833 1.0946 1.1011 1.0913 1.4926 1.8369 1.8367 1.8371 2.3408 1.0949 1.0937 1.0937 1.0949 1.0937 1.0937 1.0936 1.0937 1.095 1.0866 1.087 1.4083 1.2722 1.4373 0.9984 1.4598 1.6803 1.0919 1.525 1.5252 0.9719 1.457 1.0987 1.5221 1.5237 1.0969 1.0949 1.0943 1.0945 1.0952 1.097 1.0955 1.0943 1.0944 1.0965 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.001|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A112 A113 A114 A115 A116 A117 A118 2 2 9 1 1 3 2 2 5 6 6 34 2 2 8 7 7 33 1 1 1 10 10 11 13 13 13 14 14 15 17 17 17 18 18 19 21 21 21 25 25 29 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 3 3 4 1 1 4 12 12 16 7 7 7 9 9 39 40 41 41 43 42 42 42 46 46 50 43 43 47 45 45 45 49 49 58 44 44 44 51 51 52 44 44 44 55 55 56 48 48 48 59 59 60 48 48 48 63 63 64 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 34 34 34 36 36 36 39 39 39 40 40 40 40 40 40 41 42 42 42 44 44 44 44 44 44 45 45 45 48 48 48 48 48 48 50 50 50 50 50 50 54 54 54 54 54 54 58 58 58 58 58 58 62 62 62 62 62 62 9 36 36 3 7 7 5 34 34 34 36 36 8 40 40 33 38 38 10 11 40 11 40 40 14 15 39 15 39 39 18 19 39 19 39 39 25 29 33 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 4 35 35 4 37 37 16 40 40 9 39 41 39 41 41 42 43 44 44 46 50 54 50 54 54 47 48 48 49 58 62 58 62 62 51 52 53 52 53 53 55 56 57 56 57 57 59 60 61 60 61 61 63 64 65 64 65 65 111.6693 121.1422 127.1864 119.5212 109.7694 130.7094 120.531 119.3548 120.1094 119.9518 119.9113 120.1297 124.2779 104.8389 130.3487 131.0284 117.4668 111.4527 111.0038 112.286 102.1051 107.2325 111.3148 112.9497 106.4867 110.9612 109.0179 108.2008 109.28 112.6916 106.6984 110.0056 110.7479 108.1726 107.3575 113.5591 104.4592 104.574 114.3692 104.3426 113.4109 114.549 110.4308 109.3176 109.4728 109.4255 109.4697 108.697 110.3846 109.378 109.4181 109.4812 109.4488 108.7035 109.4594 109.3957 110.3597 108.7302 109.4741 109.396 120.7488 119.487 119.761 119.0747 120.4021 120.5196 116.0615 123.7097 120.1535 106.4906 122.9029 109.3226 118.694 103.7716 92.5831 163.4616 103.7388 120.2996 109.6568 103.9313 108.367 110.9434 110.1463 109.7436 113.2934 115.4 114.0685 108.9099 108.082 106.3175 109.7044 109.4785 109.9069 113.1781 110.68 110.1126 110.6698 108.0363 108.642 108.627 110.8971 109.9655 110.7972 108.1625 109.0089 107.9204 110.4477 109.9334 110.8773 108.4183 108.5669 108.532 111.1711 110.2977 110.1757 107.8638 108.6032 108.653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0016|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A119 A120 A121 8 42 8 33 43 33 20 45 20 5 1 5 -1 -1 -2 179.8927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7861 180.4181 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 9 9 36 36 2 2 2 36 36 36 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 36 36 6 6 34 34 2 2 40 40 2 2 2 8 8 8 7 7 7 38 38 38 1 1 1 10 10 10 11 11 11 13 13 14 14 15 15 17 17 18 18 19 19 25 25 25 29 29 29 33 33 33 21 21 21 29 29 29 33 33 33 21 21 21 25 25 25 33 33 33 12 12 12 16 16 16 7 9 39 40 40 41 41 44 44 41 41 41 43 43 43 42 42 42 46 46 46 54 54 54 42 42 42 46 46 46 50 50 50 43 43 43 47 47 47 45 45 45 49 49 49 62 62 62 45 45 45 49 49 49 58 58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 39 39 39 39 39 39 40 40 40 41 41 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 2 2 2 2 9 9 9 9 9 9 36 36 36 36 3 3 3 3 7 7 7 7 34 34 34 34 34 34 34 34 36 36 36 36 8 8 8 8 40 40 40 40 40 40 20 20 20 20 20 20 40 40 40 40 40 40 40 40 40 39 39 39 39 39 39 39 39 39 39 39 39 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 40 40 40 40 40 40 41 41 41 42 42 45 45 45 45 44 44 44 44 44 44 50 50 50 50 50 50 50 50 50 54 54 54 54 54 54 54 54 54 48 48 48 48 48 48 58 58 58 58 58 58 58 58 58 62 62 62 62 62 62 62 62 3 7 3 7 10 11 40 10 11 40 4 37 4 37 5 34 5 34 8 40 8 40 4 35 4 35 3 35 3 35 1 37 1 37 33 38 33 38 9 39 41 9 39 41 21 25 29 21 25 29 7 39 41 7 39 41 7 39 41 16 40 16 40 16 40 12 40 12 40 12 40 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 7 9 41 7 9 41 42 42 42 43 44 47 48 47 48 46 50 54 46 50 54 51 52 53 51 52 53 51 52 53 55 56 57 55 56 57 55 56 57 49 58 62 49 58 62 59 60 61 59 60 61 59 60 61 63 64 65 63 64 65 63 64 -178.4551 1.6402 2.031 -177.8738 -106.5455 133.4341 12.1766 72.9323 -47.0881 -168.3456 -1.1069 179.5868 179.4601 0.1538 177.6622 -1.5395 -2.456 178.3423 157.1675 -15.1976 -22.7232 164.9118 0.1746 179.5235 -179.0306 0.3184 179.778 0.4309 0.751 -178.5962 -179.3125 -0.007 -0.2851 179.0204 4.7225 -172.3971 175.021 -2.0986 22.4432 -119.5493 133.9668 -149.2744 68.7331 -37.7508 128.5234 8.7683 -110.7211 -54.4747 -174.2297 66.2809 -20.9752 122.9127 -136.3065 97.5263 -118.5858 -17.8051 -141.7729 2.115 102.8957 -37.5136 145.6452 78.4998 -98.3414 -161.1732 21.9856 -33.4152 143.546 82.7096 -100.3292 -157.7679 19.1933 -54.6174 65.8241 -175.213 54.7345 175.176 -65.8611 -179.1764 -58.7349 60.228 55.1795 175.6996 -65.3262 -54.3414 66.1786 -174.8472 -179.6522 -59.1321 59.8421 65.4292 -175.5287 -55.1184 174.8662 -66.0918 54.3185 -60.5474 58.4946 178.9049 -13.0342 -150.7279 102.0338 170.2476 32.5539 -74.6844 -117.9955 -4.6891 115.7022 -28.954 93.9988 88.4068 -141.6246 -42.6067 87.3619 69.3684 -173.4855 -48.5108 -170.5773 -53.4311 71.5435 65.226 -175.3898 -55.2769 178.3062 -62.3096 57.8033 -58.347 61.0373 -178.8499 57.1782 176.7623 -64.0174 -57.1056 62.4785 -178.3012 179.3264 -61.0895 58.1308 -67.0249 50.4322 173.1474 63.4859 -179.057 -56.3418 65.2264 -175.1762 -55.1653 -178.2489 -58.6515 61.3594 -55.2715 64.3259 -175.6631 60.384 179.9868 -60.0654 -58.3228 61.2801 -178.7721 178.9371 -61.46 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 12 16 21 25 29 34 36 39 40 44 48 50 54 58 62 5 6 10 11 13 14 15 17 18 19 22 23 24 26 27 28 30 31 32 35 37 41 43 46 47 49 51 52 53 55 56 57 59 60 61 63 64 65 20 42 45 6-31G* 38 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 33 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 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 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 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 15 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 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 34 6 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 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 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 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 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 65 65 65 1.00e+00 60 T Grimme-D3 -0.0884487290 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 604.0785110000003 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8.0712 -187.2352 -43.4174 -171.4048 2.8567 0.8514 -6.4928 -53.2160 90.6017 -37.3857 2.8567 0.8514 -6.4928 4.7795 -277.7002 106.8449 -42.1801 -174.4975 20.7131 -34.2100 -92.9306 -50.8753 -6.7094 -3852.9969 -11746.9374 -2272.2283 215.4959 -177.1578 125.8588 81.4059 -102.5396 596.9737 -3285.4110 -1118.2687 -2716.0344 165.8472 -40.7469 61.1498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 604.0785110000003 AuxInfo=1/0/N:12,16,4,34,36,3,9,8,39,1,2,40,7,38;50,54,44,42;58,62,48,45;21,25,29,20;33/E:(1,2);2*(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;;;/rA:65nC3C3C3C3HHC3C3CHHCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrC3CHOHCOHHCHCHHHCHHHCHHHCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s12;s12;;s16;s16;s16;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s8s20;s3s4;s34;s1s4;s36;s8;s12s16;s7s9s39;s40;;s42;s42;;s44;s45;s45;s48;s44;s50;s50;s50;s44;s54;s54;s54;s48;s58;s58;s58;s48;s62;s62;s62;/rC:2.6581,1.7555,-.061;1.982,.5775,.3005;2.6929,-.626,.3918;4.716,.5329,-.2972;2.1951,-1.5381,.7061;5.7778,.5077,-.5254;.5428,.8729,.5265;-.4455,-.0481,.4495;1.7336,2.9487,-.0687;1.5048,3.2614,-1.093;2.1658,3.8107,.4439;-.7218,2.3549,2.9009;-.4513,2.8232,3.8546;-1.8029,2.5072,2.7742;-.5295,1.2816,2.9249;.1569,4.5193,1.9434;-.7103,4.9539,2.4506;1.0266,4.6977,2.5948;.3307,5.0316,.9957;-.2879,-4.4048,-.2026;-1.2217,-5.3957,1.0303;-1.1258,-6.4646,.8132;-.8298,-5.1911,2.0307;-2.2775,-5.1114,1.0024;1.416,-5.0883,-.1446;1.3998,-6.1686,-.3217;2.0281,-4.6024,-.9098;1.8555,-4.8865,.8364;-.9432,-4.9535,-1.8287;-1.9951,-4.6666,-1.9132;-.3808,-4.4661,-2.6302;-.852,-6.0401,-1.9292;-.375,-2.0925,.1509;4.0559,-.6403,.0902;4.6112,-1.5711,.1678;4.0156,1.7405,-.3712;4.5249,2.6575,-.6558;-2.3248,.6082,.5601;.0015,3.0414,1.8029;.4703,2.3875,.647;-.4953,2.8202,-.0593;-1.2777,3.5018,-1.0538;-.7458,4.3231,-1.2521;-1.6286,2.8309,-2.3019;.1332,5.7543,-1.3025;-2.3399,2.0611,-1.9956;.8613,5.7739,-1.9459;-.6841,6.9477,-1.4777;-1.1291,6.9119,-2.4817;-2.3112,3.8429,-3.216;-1.612,4.6372,-3.505;-2.6604,3.3499,-4.1291;-3.1704,4.2986,-2.7144;-.4032,2.1782,-2.9332;.062,1.4695,-2.2409;-.6943,1.6318,-3.8367;.3369,2.9353,-3.2204;-1.7863,6.8687,-.4309;-1.3622,6.9344,.5771;-2.4885,7.6972,-.5652;-2.3383,5.9276,-.516;.1859,8.191,-1.3399;.9791,8.2053,-2.0969;-.4192,9.0945,-1.4702;.6493,8.2198,-.3475;/R:/0/N:12,16,21,25,29,4,34,36,3,9,39,1,2,40,7,8,33,38,20;50,54,44,42;58,62,48,45/E:(1,2)(3,4,5);2*(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4;; 0.2000702 0.0641773 0.0571679 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= 481 482 483 483 484 MxSgAt= 65 MxSgA2= 65. 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= 480 482 483 484 491 MxSgAt= 65 MxSgA2= 65. 1 7.44513646e-01 2.97617286e+00 -8.19451914e-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 64 65 6 6 6 6 1 1 6 6 6 1 1 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 35 6 6 1 8 1 6 8 1 1 6 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 -0.000398736 0.000538158 -0.000116769 -0.000106283 -0.000148835 -0.000302130 0.000120864 -0.000189125 -0.000035570 -0.000021795 0.000257456 -0.000068707 -0.000000239 0.000012673 -0.000019269 -0.000014305 -0.000000682 -0.000011832 -0.000217141 -0.000166752 0.000631972 -0.000153844 0.000063078 -0.000016117 0.002511180 0.004063216 0.002095415 0.004424822 0.002321079 0.008326685 0.000298895 -0.000343341 0.000953014 0.000073667 0.000059247 0.000031181 -0.000000141 -0.000023248 0.000014517 0.000009611 0.000048442 -0.000034628 0.000001034 0.000020621 0.000009413 0.000636617 -0.000566071 -0.000019488 0.000033077 -0.000107764 0.000006805 0.000004067 -0.000052901 0.000007724 0.000525698 -0.000778181 0.000661413 0.000011202 -0.000005309 0.000010029 -0.000000842 0.000004503 0.000001185 0.000000441 0.000001938 0.000004738 0.000003281 0.000002858 0.000005935 -0.000000754 0.000002762 0.000007874 0.000002169 0.000006263 -0.000003670 -0.000006373 0.000000651 0.000000926 -0.000004431 0.000000407 -0.000004127 -0.000000363 -0.000000790 -0.000002025 -0.000007869 0.000009855 0.000000215 -0.000004791 0.000000195 0.000008796 -0.000005934 -0.000001444 0.000005286 -0.000004643 -0.000000345 0.000009343 -0.000015036 0.000043618 -0.000073857 -0.000207585 -0.000059115 0.000040155 -0.000011924 0.000009286 -0.000003151 0.000271054 -0.000180158 -0.000241549 -0.000047669 -0.000014171 -0.000012451 0.000157323 -0.000017132 0.000015785 0.000055306 -0.000003000 0.000044193 0.000157646 0.000377041 0.000144164 -0.000044743 0.000298608 0.000355504 -0.001437016 -0.001122207 0.005097031 0.000315001 -0.000358463 -0.000088195 0.004126893 0.001876308 -0.023625425 0.001139506 -0.002709699 -0.003952639 -0.000912389 0.000496600 0.005173157 0.001346713 0.000141278 -0.000471922 -0.007310682 0.017823169 0.019836112 0.001709285 -0.003923602 -0.002874969 0.008019369 -0.012442273 0.022133841 0.007428975 0.015650054 -0.005850249 -0.002159819 -0.008532112 -0.014529009 -0.016075290 0.005069413 0.004407517 -0.023985500 -0.001137456 0.013004599 0.007728771 -0.011980368 0.003311984 -0.000100432 -0.009272057 -0.013981377 0.009923195 0.014020861 -0.006609486 0.014942007 -0.002444720 -0.022126325 0.006166977 -0.000564851 0.015079687 -0.010545484 0.012573617 0.000746755 -0.011350946 -0.014004421 -0.000247019 -0.010654749 -0.023470730 -0.009797617 0.013661558 0.005302814 -0.011999832 -0.008697659 0.014632468 -0.000242931 0.008699203 -0.001107215 0.015179384 0.023985500 0.006441647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1501.90515523506 -1501.90515598459 -0.000000749527 -1501.90515598975 -0.000000005157 -1501.90515599266 -0.000000002916 -1501.90515599301 -0.000000000352 -1501.90515599296 0.000000000059 -1501.90515599 6 1.395400837303e+03 -9.401842467117e+03 3.526785857799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 799556 IEndB= 799556 NGot= 5242880000 MDV= 5242349217 LenX= 5242349217 LenY= 5242090645 Requested convergence on RMS density matrix=1.00D-08 within 100 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) PT43578.700S 2023-07-26T18:23:42.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 C C C C H H C C C H H C H H H C H H H P C H H H C H H H C H H H Au C H C H Br C C H O H C O H H C H C H H H C H H H C H H H C H H H 0.099713 0.109822 -0.195704 -0.141999 0.192093 0.148455 0.119140 -0.344291 -0.369803 0.177815 0.182712 -0.536133 0.205941 0.226639 0.219005 -0.557649 0.206787 0.223596 0.216872 0.654206 -0.654846 0.201334 0.215423 0.215979 -0.657228 0.201738 0.215709 0.214625 -0.653797 0.215321 0.215075 0.201189 -0.147698 -0.154531 0.149384 -0.194645 0.145968 -0.144299 0.307262 -0.350693 0.355158 -0.671237 0.483393 0.105378 -0.665688 0.185126 0.443134 0.129175 0.153006 -0.463209 0.155468 0.170458 0.168544 -0.489321 0.183080 0.176764 0.154243 -0.474936 0.164295 0.170571 0.163376 -0.463686 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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 C C C C H H C C C H H C H H H C H H H P C H H H C H H H C H H H Au C H C H Br C C H O H C O H H C H C H H H C H H H C H H H C H H H 0.096341 0.106014 -0.196752 -0.142146 0.192549 0.148017 0.122055 -0.345996 -0.354215 0.174080 0.185611 -0.535872 0.205778 0.226746 0.218880 -0.554538 0.206852 0.222380 0.215567 0.654948 -0.655117 0.201390 0.215432 0.215963 -0.657079 0.201743 0.215726 0.214657 -0.653753 0.215321 0.215154 0.201190 -0.144510 -0.155073 0.148867 -0.193648 0.145252 -0.143917 0.306127 -0.357118 0.363175 -0.685848 0.481907 0.132547 -0.670199 0.176150 0.439207 0.146261 0.150108 -0.473399 0.155674 0.169509 0.169972 -0.488897 0.187975 0.170347 0.152935 -0.472516 0.161181 0.167714 0.164256 -0.465389 0.156798 0.166547 0.161078 1.00000 6.76949771e-01 2.92940693e+00 -7.75180548e-01 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Gaussian 09 GINC-KIMIK6014 ACATAFFO opt freq EM64L-G09RevD.01 26-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FTS #p geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(ts,noeigentest,calcfc,modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm scf(maxcyc=100,xqc) 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 0 0 604.0785110000003 AuxInfo=1/0/N:12,16,4,34,36,3,9,8,39,1,2,40,7,38;50,54,44,42;58,62,48,45;21,25,29,20;33/E:(1,2);2*(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;;;/rA:65nC3C3C3C3HHC3C3CHHCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrC3CHOHCOHHCHCHHHCHHHCHHHCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s12;s12;;s16;s16;s16;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s8s20;s3s4;s34;s1s4;s36;s8;s12s16;s7s9s39;s40;;s42;s42;;s44;s45;s45;s48;s44;s50;s50;s50;s44;s54;s54;s54;s48;s58;s58;s58;s48;s62;s62;s62;/rC:2.6581,1.7555,-.061;1.982,.5775,.3005;2.6929,-.626,.3918;4.716,.5329,-.2972;2.1951,-1.5381,.7061;5.7778,.5077,-.5254;.5428,.8729,.5265;-.4455,-.0481,.4495;1.7336,2.9487,-.0687;1.5048,3.2614,-1.093;2.1658,3.8107,.4439;-.7218,2.3549,2.9009;-.4513,2.8232,3.8546;-1.8029,2.5072,2.7742;-.5295,1.2816,2.9249;.1569,4.5193,1.9434;-.7103,4.9539,2.4506;1.0266,4.6977,2.5948;.3307,5.0316,.9957;-.2879,-4.4048,-.2026;-1.2217,-5.3957,1.0303;-1.1258,-6.4646,.8132;-.8298,-5.1911,2.0307;-2.2775,-5.1114,1.0024;1.416,-5.0883,-.1446;1.3998,-6.1686,-.3217;2.0281,-4.6024,-.9098;1.8555,-4.8865,.8364;-.9432,-4.9535,-1.8287;-1.9951,-4.6666,-1.9132;-.3808,-4.4661,-2.6302;-.852,-6.0401,-1.9292;-.375,-2.0925,.1509;4.0559,-.6403,.0902;4.6112,-1.5711,.1678;4.0156,1.7405,-.3712;4.5249,2.6575,-.6558;-2.3248,.6082,.5601;.0015,3.0414,1.8029;.4703,2.3875,.647;-.4953,2.8202,-.0593;-1.2777,3.5018,-1.0538;-.7458,4.3231,-1.2521;-1.6286,2.8309,-2.3019;.1332,5.7543,-1.3025;-2.3399,2.0611,-1.9956;.8613,5.7739,-1.9459;-.6841,6.9477,-1.4777;-1.1291,6.9119,-2.4817;-2.3112,3.8429,-3.216;-1.612,4.6372,-3.505;-2.6604,3.3499,-4.1291;-3.1704,4.2986,-2.7144;-.4032,2.1782,-2.9332;.062,1.4695,-2.2409;-.6943,1.6318,-3.8367;.3369,2.9353,-3.2204;-1.7863,6.8687,-.4309;-1.3622,6.9344,.5771;-2.4885,7.6972,-.5652;-2.3383,5.9276,-.516;.1859,8.191,-1.3399;.9791,8.2053,-2.0969;-.4192,9.0945,-1.4702;.6493,8.2198,-.3475;/R:/0/N:12,16,21,25,29,4,34,36,3,9,39,1,2,40,7,8,33,38,20;50,54,44,42;58,62,48,45/E:(1,2)(3,4,5);2*(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4;; nproc=20 Mem=40000MB Chk=AC01-Br-TS3a-10-ipr #p geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYP 1/5=1,10=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=100,8=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=1,10=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=100,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/5=1,11=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 40 41 B A 41 42 A A 40 41 42 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 12 12 12 12 1 1 12 12 12 1 1 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 79 12 12 1 16 1 12 16 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 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 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 12.0000000 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 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 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 0 0 1 0 1 0 0 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -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 R66 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 12 12 16 16 16 16 20 20 20 20 21 21 21 25 25 25 29 29 29 34 36 39 40 41 42 42 43 44 44 44 45 45 48 48 48 50 50 50 54 54 54 58 58 58 62 62 62 2 9 36 3 7 5 34 6 34 36 8 40 33 38 10 11 40 13 14 15 39 17 18 19 39 21 25 29 33 22 23 24 26 27 28 30 31 32 35 37 40 41 42 43 44 45 46 50 54 47 48 49 58 62 51 52 53 55 56 57 59 60 61 63 64 65 1.4055 1.5095 1.3926 1.4008 1.4865 1.0856 1.3961 1.0863 1.4008 1.398 1.3532 1.5211 2.0673 1.9937 1.0951 1.0921 1.5566 1.0963 1.0991 1.0906 1.4833 1.0946 1.1011 1.0913 1.4926 1.8369 1.8367 1.8371 2.3408 1.0949 1.0937 1.0937 1.0949 1.0937 1.0937 1.0936 1.0937 1.095 1.0866 1.087 1.4083 1.2722 1.4373 0.9984 1.4598 1.6803 1.0919 1.525 1.5252 0.9719 1.457 1.0987 1.5221 1.5237 1.0969 1.0949 1.0943 1.0945 1.0952 1.097 1.0955 1.0943 1.0944 1.0965 1.0952 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A112 A113 A114 A115 A116 A117 A118 2 2 9 1 1 3 2 2 5 6 6 34 2 2 8 7 7 33 1 1 1 10 10 11 13 13 13 14 14 15 17 17 17 18 18 19 21 21 21 25 25 29 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 3 3 4 1 1 4 12 12 16 7 7 7 9 9 39 40 41 41 43 42 42 42 46 46 50 43 43 47 45 45 45 49 49 58 44 44 44 51 51 52 44 44 44 55 55 56 48 48 48 59 59 60 48 48 48 63 63 64 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 34 34 34 36 36 36 39 39 39 40 40 40 40 40 40 41 42 42 42 44 44 44 44 44 44 45 45 45 48 48 48 48 48 48 50 50 50 50 50 50 54 54 54 54 54 54 58 58 58 58 58 58 62 62 62 62 62 62 9 36 36 3 7 7 5 34 34 34 36 36 8 40 40 33 38 38 10 11 40 11 40 40 14 15 39 15 39 39 18 19 39 19 39 39 25 29 33 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 4 35 35 4 37 37 16 40 40 9 39 41 39 41 41 42 43 44 44 46 50 54 50 54 54 47 48 48 49 58 62 58 62 62 51 52 53 52 53 53 55 56 57 56 57 57 59 60 61 60 61 61 63 64 65 64 65 65 111.6693 121.1422 127.1864 119.5212 109.7694 130.7094 120.531 119.3548 120.1094 119.9518 119.9113 120.1297 124.2779 104.8389 130.3487 131.0284 117.4668 111.4527 111.0038 112.286 102.1051 107.2325 111.3148 112.9497 106.4867 110.9612 109.0179 108.2008 109.28 112.6916 106.6984 110.0056 110.7479 108.1726 107.3575 113.5591 104.4592 104.574 114.3692 104.3426 113.4109 114.549 110.4308 109.3176 109.4728 109.4255 109.4697 108.697 110.3846 109.378 109.4181 109.4812 109.4488 108.7035 109.4594 109.3957 110.3597 108.7302 109.4741 109.396 120.7488 119.487 119.761 119.0747 120.4021 120.5196 116.0615 123.7097 120.1535 106.4906 122.9029 109.3226 118.694 103.7716 92.5831 163.4616 103.7388 120.2996 109.6568 103.9313 108.367 110.9434 110.1463 109.7436 113.2934 115.4 114.0685 108.9099 108.082 106.3175 109.7044 109.4785 109.9069 113.1781 110.68 110.1126 110.6698 108.0363 108.642 108.627 110.8971 109.9655 110.7972 108.1625 109.0089 107.9204 110.4477 109.9334 110.8773 108.4183 108.5669 108.532 111.1711 110.2977 110.1757 107.8638 108.6032 108.653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A119 A120 A121 A122 8 42 8 42 33 43 33 43 20 45 20 45 5 1 5 1 -1 -1 -2 -2 179.8927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7861 180.4181 189.8156 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 9 9 36 36 2 2 2 36 36 36 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 36 36 6 6 34 34 2 2 40 40 2 2 2 8 8 8 7 7 7 38 38 38 1 1 1 10 10 10 11 11 11 13 13 14 14 15 15 17 17 18 18 19 19 25 25 25 29 29 29 33 33 33 21 21 21 29 29 29 33 33 33 21 21 21 25 25 25 33 33 33 12 12 12 16 16 16 7 9 39 40 40 41 41 44 44 41 41 41 43 43 43 42 42 42 46 46 46 54 54 54 42 42 42 46 46 46 50 50 50 43 43 43 47 47 47 45 45 45 49 49 49 62 62 62 45 45 45 49 49 49 58 58 58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 39 39 39 39 39 39 40 40 40 41 41 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 2 2 2 2 9 9 9 9 9 9 36 36 36 36 3 3 3 3 7 7 7 7 34 34 34 34 34 34 34 34 36 36 36 36 8 8 8 8 40 40 40 40 40 40 20 20 20 20 20 20 40 40 40 40 40 40 40 40 40 39 39 39 39 39 39 39 39 39 39 39 39 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 40 40 40 40 40 40 41 41 41 42 42 45 45 45 45 44 44 44 44 44 44 50 50 50 50 50 50 50 50 50 54 54 54 54 54 54 54 54 54 48 48 48 48 48 48 58 58 58 58 58 58 58 58 58 62 62 62 62 62 62 62 62 62 3 7 3 7 10 11 40 10 11 40 4 37 4 37 5 34 5 34 8 40 8 40 4 35 4 35 3 35 3 35 1 37 1 37 33 38 33 38 9 39 41 9 39 41 21 25 29 21 25 29 7 39 41 7 39 41 7 39 41 16 40 16 40 16 40 12 40 12 40 12 40 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 7 9 41 7 9 41 42 42 42 43 44 47 48 47 48 46 50 54 46 50 54 51 52 53 51 52 53 51 52 53 55 56 57 55 56 57 55 56 57 49 58 62 49 58 62 59 60 61 59 60 61 59 60 61 63 64 65 63 64 65 63 64 65 -178.4551 1.6402 2.031 -177.8738 -106.5455 133.4341 12.1766 72.9323 -47.0881 -168.3456 -1.1069 179.5868 179.4601 0.1538 177.6622 -1.5395 -2.456 178.3423 157.1675 -15.1976 -22.7232 164.9118 0.1746 179.5235 -179.0306 0.3184 179.778 0.4309 0.751 -178.5962 -179.3125 -0.007 -0.2851 179.0204 4.7225 -172.3971 175.021 -2.0986 22.4432 -119.5493 133.9668 -149.2744 68.7331 -37.7508 128.5234 8.7683 -110.7211 -54.4747 -174.2297 66.2809 -20.9752 122.9127 -136.3065 97.5263 -118.5858 -17.8051 -141.7729 2.115 102.8957 -37.5136 145.6452 78.4998 -98.3414 -161.1732 21.9856 -33.4152 143.546 82.7096 -100.3292 -157.7679 19.1933 -54.6174 65.8241 -175.213 54.7345 175.176 -65.8611 -179.1764 -58.7349 60.228 55.1795 175.6996 -65.3262 -54.3414 66.1786 -174.8472 -179.6522 -59.1321 59.8421 65.4292 -175.5287 -55.1184 174.8662 -66.0918 54.3185 -60.5474 58.4946 178.9049 -13.0342 -150.7279 102.0338 170.2476 32.5539 -74.6844 -117.9955 -4.6891 115.7022 -28.954 93.9988 88.4068 -141.6246 -42.6067 87.3619 69.3684 -173.4855 -48.5108 -170.5773 -53.4311 71.5435 65.226 -175.3898 -55.2769 178.3062 -62.3096 57.8033 -58.347 61.0373 -178.8499 57.1782 176.7623 -64.0174 -57.1056 62.4785 -178.3012 179.3264 -61.0895 58.1308 -67.0249 50.4322 173.1474 63.4859 -179.057 -56.3418 65.2264 -175.1762 -55.1653 -178.2489 -58.6515 61.3594 -55.2715 64.3259 -175.6631 60.384 179.9868 -60.0654 -58.3228 61.2801 -178.7721 178.9371 -61.46 58.4878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-06 359 390 Berny optimization. saddle point Step number 3 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01150 0.00082 0.00168 0.00177 0.00193 0.00201 0.00247 0.00254 0.00286 0.00305 0.00335 0.00336 0.00365 0.00402 0.00416 0.00554 0.00798 0.00981 0.01091 0.01196 0.01376 0.01406 0.01623 0.01706 0.01754 0.01846 0.01980 0.01981 0.02057 0.02212 0.02457 0.02620 0.02775 0.02788 0.02801 0.02994 0.03114 0.03486 0.03596 0.03918 0.04029 0.04048 0.04141 0.04163 0.04210 0.04215 0.04241 0.04302 0.04357 0.04569 0.04629 0.04644 0.04696 0.04709 0.04744 0.04744 0.04780 0.04866 0.05096 0.05312 0.05431 0.05489 0.05681 0.05787 0.05873 0.05885 0.06048 0.06264 0.06969 0.07349 0.07456 0.07635 0.08327 0.08614 0.09236 0.10108 0.10218 0.10723 0.11143 0.11435 0.11450 0.11500 0.11599 0.11697 0.11902 0.12379 0.12498 0.12501 0.12553 0.12653 0.12722 0.12772 0.12837 0.12963 0.13073 0.13168 0.13317 0.13503 0.13709 0.13994 0.14067 0.14279 0.14603 0.14742 0.15227 0.15232 0.15272 0.15334 0.15521 0.15674 0.16238 0.16455 0.16757 0.16945 0.17459 0.17855 0.18441 0.18916 0.19161 0.19252 0.20115 0.20406 0.21073 0.21517 0.21600 0.21702 0.22155 0.22294 0.22585 0.23146 0.25291 0.28292 0.28489 0.29205 0.29368 0.29715 0.29947 0.30143 0.30713 0.31733 0.32524 0.33112 0.33439 0.33770 0.33776 0.33785 0.33908 0.33991 0.34067 0.34117 0.34190 0.34196 0.34256 0.34283 0.34306 0.34323 0.34366 0.34499 0.34508 0.34525 0.34535 0.34595 0.34758 0.34844 0.34878 0.34942 0.35035 0.35058 0.35068 0.35091 0.35277 0.35679 0.35854 0.35939 0.36090 0.36259 0.36300 0.37702 0.39324 0.41534 0.42279 0.43066 0.45099 0.46934 0.48488 0.50247 0.50646 0.56160 0.73998 1.621489401e-13 0.00000000e+00 Linear search 1 2 0.00003864 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 R66 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 A118 A119 A120 A121 A122 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 2.65595 2.85224 2.63165 2.64713 2.80919 2.05149 2.63810 2.05280 2.64707 2.64179 2.55732 2.87387 3.90670 3.76731 2.06975 2.06384 2.94271 2.07186 2.07695 2.06096 2.80307 2.06856 2.08078 2.06222 2.82093 3.47115 3.47098 3.47154 4.42336 2.06910 2.06687 2.06681 2.06908 2.06688 2.06684 2.06662 2.06685 2.06926 2.05330 2.05406 2.66081 2.41093 2.71487 1.88708 2.75916 3.17429 2.06331 2.88176 2.88208 1.83661 2.75333 2.07633 2.87638 2.87938 2.07290 2.06906 2.06801 2.06835 2.06970 2.07297 2.07028 2.06788 2.06818 2.07216 2.06958 2.07039 1.94937 2.11443 2.21935 2.08581 1.91612 2.28125 2.10360 2.08329 2.09620 2.09360 2.09289 2.09657 2.16864 1.83007 2.27520 2.28676 2.05065 1.94489 1.93796 1.95928 1.78217 1.87138 1.94361 1.97057 1.85853 1.93650 1.90247 1.88856 1.90764 1.96681 1.86219 1.91963 1.93264 1.88822 1.87415 1.98200 1.82312 1.82519 1.99638 1.82116 1.97882 1.99954 1.92736 1.90793 1.91071 1.90982 1.91061 1.89713 1.92666 1.90899 1.90965 1.91082 1.91025 1.89720 1.91043 1.90930 1.92616 1.89770 1.91068 1.90932 2.10747 2.08543 2.09023 2.07829 2.10135 2.10348 2.02544 2.15963 2.09690 1.85935 2.14648 1.90954 2.07074 1.80466 1.61822 2.87515 1.80535 2.09639 1.91289 1.81390 1.89089 1.93649 1.92261 1.91549 1.97740 2.01450 1.99082 1.90090 1.88638 1.85539 1.91466 1.91087 1.91825 1.97546 1.93172 1.92174 1.93161 1.88561 1.89620 1.89588 1.93570 1.91905 1.93403 1.88753 1.90273 1.88341 1.92755 1.91880 1.93523 1.89238 1.89479 1.89415 1.94023 1.92508 1.92298 1.88257 1.89548 1.89636 3.13886 3.11588 3.14866 3.31278 -3.11372 0.02999 0.03576 -3.10372 -1.86435 2.32424 0.20900 1.26878 -0.82581 -2.94106 -0.01954 3.13425 3.13124 0.00184 3.10078 -0.02704 -0.04345 3.11192 2.74484 -0.26389 -0.39432 2.88013 0.00300 3.13336 -3.12488 0.00548 3.13783 0.00751 0.01325 -3.11707 -3.12958 -0.00019 -0.00499 3.12440 0.08353 -3.00850 3.05629 -0.03574 0.38819 -2.09145 2.32819 -2.60922 1.19433 -0.66921 2.24078 0.15121 -1.93403 -0.95217 -3.04174 1.15620 -0.36193 2.15171 -2.37395 1.70741 -2.06214 -0.30461 -2.46935 0.04428 1.80181 -0.65587 2.53873 1.36898 -1.71962 -2.81376 0.38083 -0.58458 2.50605 1.44221 -1.75034 -2.75431 0.33632 -0.95338 1.14868 -3.05819 0.95521 3.05726 -1.14961 -3.12675 -1.02469 1.05162 0.96310 3.06663 -1.14015 -0.94843 1.15510 -3.05168 -3.13554 -1.03202 1.04439 1.14218 -3.06334 -0.96179 3.05219 -1.15333 0.94823 -1.05708 1.02059 3.12214 -0.22264 -2.62810 1.78978 2.97402 0.56856 -1.29675 -2.06639 -0.09053 2.00925 -0.49801 1.64004 1.53619 -2.47735 -0.74036 1.52928 1.22285 -3.01576 -0.83470 -2.97545 -0.93088 1.25018 1.13833 -3.06125 -0.96493 3.11174 -1.08784 1.00848 -1.01832 1.06528 -3.12158 0.99724 3.08404 -1.11852 -0.99748 1.08931 -3.11325 3.12867 -1.06772 1.01291 -1.16984 0.88018 3.02197 1.10855 -3.12461 -0.98282 1.13719 -3.05849 -0.96392 -3.11233 -1.02482 1.06975 -0.96578 1.12172 -3.06689 1.05365 3.14107 -1.04857 -1.01815 1.06928 -3.12037 3.12258 -1.07317 1.02037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00006 0.00003 0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 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 2.65595 2.85224 2.63165 2.64713 2.80919 2.05149 2.63810 2.05280 2.64707 2.64179 2.55732 2.87387 3.90670 3.76732 2.06975 2.06384 2.94271 2.07186 2.07695 2.06096 2.80307 2.06856 2.08078 2.06222 2.82093 3.47115 3.47098 3.47154 4.42336 2.06910 2.06687 2.06681 2.06908 2.06688 2.06684 2.06662 2.06685 2.06926 2.05330 2.05406 2.66081 2.41093 2.71487 1.88708 2.75916 3.17429 2.06331 2.88176 2.88208 1.83661 2.75333 2.07633 2.87638 2.87938 2.07290 2.06906 2.06801 2.06835 2.06970 2.07297 2.07028 2.06788 2.06818 2.07216 2.06958 2.07039 1.94937 2.11443 2.21935 2.08581 1.91612 2.28125 2.10360 2.08330 2.09620 2.09360 2.09289 2.09657 2.16864 1.83007 2.27520 2.28676 2.05065 1.94489 1.93796 1.95928 1.78217 1.87138 1.94361 1.97057 1.85853 1.93650 1.90247 1.88856 1.90764 1.96681 1.86219 1.91963 1.93265 1.88822 1.87415 1.98200 1.82312 1.82519 1.99638 1.82116 1.97882 1.99954 1.92736 1.90793 1.91071 1.90982 1.91061 1.89713 1.92666 1.90899 1.90965 1.91082 1.91025 1.89720 1.91043 1.90930 1.92616 1.89770 1.91068 1.90932 2.10747 2.08543 2.09023 2.07829 2.10135 2.10348 2.02544 2.15964 2.09690 1.85935 2.14649 1.90953 2.07074 1.80466 1.61822 2.87516 1.80535 2.09639 1.91289 1.81390 1.89089 1.93649 1.92261 1.91549 1.97740 2.01448 1.99081 1.90089 1.88638 1.85539 1.91466 1.91086 1.91825 1.97546 1.93172 1.92174 1.93161 1.88561 1.89620 1.89588 1.93570 1.91905 1.93403 1.88753 1.90273 1.88341 1.92755 1.91880 1.93522 1.89238 1.89479 1.89415 1.94023 1.92508 1.92298 1.88257 1.89548 1.89636 3.13887 3.11588 3.14866 3.31278 -3.11372 0.02999 0.03576 -3.10372 -1.86436 2.32423 0.20899 1.26878 -0.82582 -2.94106 -0.01954 3.13425 3.13124 0.00184 3.10078 -0.02704 -0.04344 3.11192 2.74485 -0.26389 -0.39432 2.88013 0.00300 3.13336 -3.12488 0.00548 3.13783 0.00751 0.01325 -3.11708 -3.12958 -0.00019 -0.00499 3.12440 0.08352 -3.00851 3.05628 -0.03575 0.38818 -2.09145 2.32818 -2.60922 1.19433 -0.66922 2.24080 0.15123 -1.93401 -0.95216 -3.04174 1.15621 -0.36192 2.15171 -2.37394 1.70742 -2.06213 -0.30460 -2.46934 0.04429 1.80183 -0.65587 2.53872 1.36898 -1.71962 -2.81376 0.38083 -0.58458 2.50605 1.44222 -1.75034 -2.75431 0.33632 -0.95338 1.14868 -3.05819 0.95521 3.05726 -1.14961 -3.12675 -1.02469 1.05162 0.96310 3.06663 -1.14014 -0.94843 1.15510 -3.05168 -3.13554 -1.03201 1.04440 1.14217 -3.06335 -0.96179 3.05219 -1.15333 0.94823 -1.05708 1.02059 3.12214 -0.22263 -2.62810 1.78978 2.97402 0.56856 -1.29675 -2.06641 -0.09054 2.00923 -0.49799 1.64006 1.53625 -2.47733 -0.74030 1.52930 1.22284 -3.01577 -0.83470 -2.97546 -0.93088 1.25018 1.13833 -3.06125 -0.96493 3.11174 -1.08783 1.00849 -1.01832 1.06529 -3.12158 0.99724 3.08403 -1.11853 -0.99748 1.08931 -3.11325 3.12867 -1.06772 1.01290 -1.16982 0.88020 3.02199 1.10854 -3.12462 -0.98283 1.13719 -3.05849 -0.96391 -3.11232 -1.02482 1.06976 -0.96578 1.12173 -3.06689 1.05364 3.14107 -1.04857 -1.01815 1.06927 -3.12037 3.12258 -1.07318 1.02037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000173 0.000039 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.681174e-11 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 R66 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 12 12 16 16 16 16 20 20 20 20 21 21 21 25 25 25 29 29 29 34 36 39 40 41 42 42 43 44 44 44 45 45 48 48 48 50 50 50 54 54 54 58 58 58 62 62 62 2 9 36 3 7 5 34 6 34 36 8 40 33 38 10 11 40 13 14 15 39 17 18 19 39 21 25 29 33 22 23 24 26 27 28 30 31 32 35 37 40 41 42 43 44 45 46 50 54 47 48 49 58 62 51 52 53 55 56 57 59 60 61 63 64 65 1.4055 1.5093 1.3926 1.4008 1.4866 1.0856 1.396 1.0863 1.4008 1.398 1.3533 1.5208 2.0673 1.9936 1.0953 1.0921 1.5572 1.0964 1.0991 1.0906 1.4833 1.0946 1.1011 1.0913 1.4928 1.8369 1.8368 1.8371 2.3407 1.0949 1.0937 1.0937 1.0949 1.0937 1.0937 1.0936 1.0937 1.095 1.0866 1.087 1.408 1.2758 1.4366 0.9986 1.4601 1.6798 1.0919 1.525 1.5251 0.9719 1.457 1.0987 1.5221 1.5237 1.0969 1.0949 1.0943 1.0945 1.0952 1.097 1.0955 1.0943 1.0944 1.0965 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A112 A113 A114 A115 A116 A117 A118 2 2 9 1 1 3 2 2 5 6 6 34 2 2 8 7 7 33 1 1 1 10 10 11 13 13 13 14 14 15 17 17 17 18 18 19 21 21 21 25 25 29 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 3 3 4 1 1 4 12 12 16 7 7 7 9 9 39 40 41 41 43 42 42 42 46 46 50 43 43 47 45 45 45 49 49 58 44 44 44 51 51 52 44 44 44 55 55 56 48 48 48 59 59 60 48 48 48 63 63 64 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 34 34 34 36 36 36 39 39 39 40 40 40 40 40 40 41 42 42 42 44 44 44 44 44 44 45 45 45 48 48 48 48 48 48 50 50 50 50 50 50 54 54 54 54 54 54 58 58 58 58 58 58 62 62 62 62 62 62 9 36 36 3 7 7 5 34 34 34 36 36 8 40 40 33 38 38 10 11 40 11 40 40 14 15 39 15 39 39 18 19 39 19 39 39 25 29 33 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 4 35 35 4 37 37 16 40 40 9 39 41 39 41 41 42 43 44 44 46 50 54 50 54 54 47 48 48 49 58 62 58 62 62 51 52 53 52 53 53 55 56 57 56 57 57 59 60 61 60 61 61 63 64 65 64 65 65 111.6909 121.1479 127.1594 119.5078 109.7857 130.7063 120.5276 119.364 120.1037 119.9545 119.9135 120.1248 124.2539 104.8553 130.3594 131.0216 117.4938 111.434 111.037 112.2587 102.1108 107.2221 111.3607 112.9055 106.4857 110.9535 109.0034 108.2067 109.2995 112.69 106.6956 109.9868 110.7324 108.1871 107.3811 113.56 104.457 104.5758 114.3842 104.3446 113.3778 114.5654 110.4294 109.3164 109.4754 109.4247 109.4702 108.6973 110.3894 109.3771 109.4149 109.4819 109.4493 108.7016 109.4598 109.3947 110.3607 108.73 109.4738 109.3958 120.749 119.4865 119.7613 119.0773 120.3984 120.5206 116.0491 123.7379 120.1435 106.5328 122.9845 109.4085 118.6447 103.3992 92.7172 164.7339 103.4388 120.1143 109.6007 103.9288 108.34 110.9526 110.1574 109.7492 113.2964 115.4224 114.0654 108.9134 108.0814 106.3058 109.7021 109.4845 109.9076 113.1853 110.6795 110.1073 110.6732 108.0375 108.6443 108.6259 110.9073 109.9537 110.812 108.1476 109.0184 107.9115 110.4404 109.9391 110.8803 108.4254 108.5635 108.5269 111.1669 110.2991 110.1789 107.8636 108.6028 108.6534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A119 A120 A121 8 42 8 33 43 33 20 45 20 5 1 5 -1 -1 -2 179.8436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5266 180.4047 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 9 9 36 36 2 2 2 36 36 36 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 36 36 6 6 34 34 2 2 40 40 2 2 2 8 8 8 7 7 7 38 38 38 1 1 1 10 10 10 11 11 11 13 13 14 14 15 15 17 17 18 18 19 19 25 25 25 29 29 29 33 33 33 21 21 21 29 29 29 33 33 33 21 21 21 25 25 25 33 33 33 12 12 12 16 16 16 7 9 39 40 40 41 41 44 44 41 41 41 43 43 43 42 42 42 46 46 46 54 54 54 42 42 42 46 46 46 50 50 50 43 43 43 47 47 47 45 45 45 49 49 49 62 62 62 45 45 45 49 49 49 58 58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 39 39 39 39 39 39 40 40 40 41 41 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 2 2 2 2 9 9 9 9 9 9 36 36 36 36 3 3 3 3 7 7 7 7 34 34 34 34 34 34 34 34 36 36 36 36 8 8 8 8 40 40 40 40 40 40 20 20 20 20 20 20 40 40 40 40 40 40 40 40 40 39 39 39 39 39 39 39 39 39 39 39 39 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 40 40 40 40 40 40 41 41 41 42 42 45 45 45 45 44 44 44 44 44 44 50 50 50 50 50 50 50 50 50 54 54 54 54 54 54 54 54 54 48 48 48 48 48 48 58 58 58 58 58 58 58 58 58 62 62 62 62 62 62 62 62 3 7 3 7 10 11 40 10 11 40 4 37 4 37 5 34 5 34 8 40 8 40 4 35 4 35 3 35 3 35 1 37 1 37 33 38 33 38 9 39 41 9 39 41 21 25 29 21 25 29 7 39 41 7 39 41 7 39 41 16 40 16 40 16 40 12 40 12 40 12 40 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 7 9 41 7 9 41 42 42 42 43 44 47 48 47 48 46 50 54 46 50 54 51 52 53 51 52 53 51 52 53 55 56 57 55 56 57 55 56 57 49 58 62 49 58 62 59 60 61 59 60 61 59 60 61 63 64 65 63 64 65 63 64 -178.4028 1.7186 2.0487 -177.83 -106.8193 133.1692 11.9745 72.6959 -47.3157 -168.5103 -1.1194 179.5792 179.407 0.1055 177.6614 -1.5494 -2.4893 178.2999 157.2678 -15.12 -22.5929 165.0193 0.1719 179.5281 -179.0423 0.3139 179.7847 0.4303 0.7592 -178.5952 -179.3116 -0.0111 -0.2857 179.0148 4.7858 -172.3743 175.1125 -2.0477 22.2415 -119.8312 133.3954 -149.4971 68.4302 -38.3432 128.3875 8.6638 -110.8116 -54.5554 -174.2791 66.2455 -20.7371 123.2836 -136.0172 97.8273 -118.152 -17.4529 -141.4835 2.5372 103.2364 -37.5784 145.4583 78.4366 -98.5267 -161.2165 21.8202 -33.494 143.586 82.6327 -100.2873 -157.8102 19.2698 -54.6246 65.8144 -175.2215 54.7294 175.1683 -65.8676 -179.1494 -58.7105 60.2536 55.1817 175.705 -65.3256 -54.3412 66.1821 -174.8484 -179.6534 -59.1301 59.8394 65.4418 -175.5167 -55.1065 174.8777 -66.0808 54.3294 -60.5661 58.4754 178.8856 -12.7562 -150.5791 102.5466 170.3987 32.5759 -74.2984 -118.3955 -5.1868 115.1215 -28.5336 93.9676 88.0174 -141.942 -42.4194 87.6213 70.0642 -172.7903 -47.8245 -170.4809 -53.3355 71.6303 65.2212 -175.3967 -55.2864 178.2896 -62.3284 57.7819 -58.3457 61.0363 -178.8534 57.1378 176.7023 -64.0867 -57.1514 62.4131 -178.3759 179.2598 -61.1757 58.0353 -67.0268 50.4309 173.1463 63.5154 -179.0269 -56.3115 65.1561 -175.2387 -55.2285 -178.3231 -58.718 61.2922 -55.3353 64.2698 -175.7199 60.3695 179.9702 -60.0787 -58.3356 61.2651 -178.7838 178.9109 -61.4884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 12 16 21 25 29 34 36 39 40 44 48 50 54 58 62 5 6 10 11 13 14 15 17 18 19 22 23 24 26 27 28 30 31 32 35 37 41 43 46 47 49 51 52 53 55 56 57 59 60 61 63 64 65 20 42 45 6-31G* 38 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 33 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 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 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 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 15 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 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 34 6 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 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 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 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 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 65 65 65 1.00e+00 60 T Grimme-D3 -0.0871835593 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.2000702 0.0641773 0.0571679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 604.0785110000003 AuxInfo=1/0/N:12,16,4,34,36,3,9,8,39,1,2,40,7,38;50,54,44,42;58,62,48,45;21,25,29,20;33/E:(1,2);2*(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;;;/rA:65nC3C3C3C3HHC3C3CHHCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrC3CHOHCOHHCHCHHHCHHHCHHHCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s12;s12;;s16;s16;s16;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s8s20;s3s4;s34;s1s4;s36;s8;s12s16;s7s9s39;s40;;s42;s42;;s44;s45;s45;s48;s44;s50;s50;s50;s44;s54;s54;s54;s48;s58;s58;s58;s48;s62;s62;s62;/rC:2.6649,1.7509,-.0589;1.9854,.5741,.2998;2.6931,-.6316,.3883;4.7194,.5231,-.2983;2.1928,-1.543,.7006;5.7811,.4954,-.5268;.5468,.8726,.5259;-.4433,-.0466,.4483;1.7447,2.9473,-.0629;1.5198,3.267,-1.0861;2.1787,3.8047,.4558;-.7211,2.3578,2.8984;-.4508,2.8266,3.8519;-1.8018,2.5116,2.7705;-.5303,1.2843,2.9235;.1608,4.5204,1.9399;-.7078,4.9561,2.4439;1.0285,4.6994,2.5937;.3373,5.0316,.9921;-.291,-4.4039,-.2013;-1.2242,-5.3936,1.033;-1.1287,-6.4627,.8167;-.8316,-5.1883,2.0329;-2.2799,-5.1091,1.0056;1.4128,-5.0876,-.1437;1.3964,-6.1681,-.3198;2.0246,-4.6024,-.9096;1.8529,-4.8851,.8369;-.9473,-4.9538,-1.8266;-1.9992,-4.6666,-1.9108;-.3851,-4.4673,-2.6288;-.8566,-6.0405,-1.9262;-.3761,-2.0913,.1505;4.056,-.649,.0866;4.6086,-1.5816,.1621;4.0223,1.7328,-.3695;4.5342,2.6491,-.652;-2.3216,.6123,.5581;.0047,3.0424,1.8007;.4773,2.387,.6477;-.4822,2.8264,-.0693;-1.2784,3.5021,-1.0559;-.7515,4.3268,-1.2542;-1.6236,2.8292,-2.3048;.1248,5.7591,-1.3029;-2.3316,2.056,-1.9999;.8526,5.7812,-1.9467;-.6946,6.9514,-1.4753;-1.1405,6.9166,-2.4789;-2.3093,3.8383,-3.2198;-1.6134,4.636,-3.5072;-2.6543,3.3439,-4.1338;-3.1717,4.2896,-2.7197;-.3939,2.1828,-2.934;.0742,1.4769,-2.2407;-.681,1.6341,-3.8374;.3425,2.9434,-3.221;-1.7955,6.8685,-.4275;-1.3703,6.9319,.5801;-2.4988,7.6965,-.5588;-2.3467,5.927,-.5145;.1735,8.1959,-1.3361;.9661,8.2125,-2.0938;-.4331,9.0986,-1.4646;.6377,8.2239,-.3441;/R:/0/N:12,16,21,25,29,4,34,36,3,9,39,1,2,40,7,8,33,38,20;50,54,44,42;58,62,48,45/E:(1,2)(3,4,5);2*(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4;; 0.1999762 0.0641733 0.0571509 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= 480 482 483 484 491 MxSgAt= 65 MxSgA2= 65. -10.25435 -10.23643 -10.23223 -10.21735 -10.21371 -10.21004 -10.20733 -10.20661 -10.20564 -10.19832 -10.19800 -10.19794 -10.19684 -10.19616 -10.19578 -10.19536 -10.18437 -10.18330 -10.18328 -10.18233 -6.60276 -4.76433 -4.76432 -4.76185 -4.16910 -2.35731 -2.33608 -2.33582 -1.06331 -1.04798 -0.90689 -0.86701 -0.82218 -0.79944 -0.79480 -0.79375 -0.79164 -0.76677 -0.74280 -0.73697 -0.71936 -0.71693 -0.71674 -0.70770 -0.70597 -0.67277 -0.63580 -0.62709 -0.61094 -0.59354 -0.57680 -0.56925 -0.55131 -0.54215 -0.52477 -0.50757 -0.50318 -0.49087 -0.48666 -0.48276 -0.47348 -0.46820 -0.46402 -0.46112 -0.45380 -0.45205 -0.45162 -0.44799 -0.44567 -0.43666 -0.43259 -0.42606 -0.42604 -0.42566 -0.42035 -0.41449 -0.41145 -0.40837 -0.40565 -0.40499 -0.40044 -0.39910 -0.39154 -0.38789 -0.38478 -0.38109 -0.37850 -0.37663 -0.36884 -0.36750 -0.36683 -0.35666 -0.35435 -0.34876 -0.34872 -0.33429 -0.32012 -0.31278 -0.31121 -0.31056 -0.30959 -0.30378 -0.29890 -0.28289 -0.27898 -0.26060 -0.24915 -0.22487 -0.10440 -0.05447 -0.02778 -0.01488 -0.01115 -0.01002 -0.00164 0.02441 0.03530 0.03855 0.05016 0.05372 0.05879 0.07927 0.08448 0.09058 0.09182 0.09780 0.09950 0.10009 0.10318 0.10571 0.11513 0.11739 0.12293 0.12328 0.12535 0.12726 0.12930 0.13171 0.13626 0.14071 0.14231 0.14874 0.15125 0.15190 0.15499 0.15663 0.15944 0.16230 0.16685 0.16942 0.17014 0.17763 0.17924 0.18041 0.18219 0.18481 0.18904 0.19240 0.19608 0.19867 0.20134 0.20204 0.20581 0.20795 0.21343 0.21629 0.22179 0.22902 0.23261 0.24245 0.24470 0.24852 0.25121 0.25305 0.25972 0.26790 0.27411 0.28167 0.29157 0.29986 0.33778 0.34135 0.34534 0.34964 0.37141 0.38572 0.38825 0.39780 0.40423 0.40578 0.44899 0.45546 0.46824 0.47088 0.48164 0.48390 0.49101 0.49544 0.49907 0.50343 0.51095 0.51670 0.52292 0.52549 0.52669 0.52920 0.54070 0.54166 0.55167 0.55591 0.56338 0.56580 0.57932 0.58154 0.58229 0.58670 0.59047 0.59494 0.60171 0.60630 0.60887 0.61346 0.61807 0.62577 0.63014 0.63581 0.63667 0.64445 0.64597 0.65286 0.65764 0.66276 0.67070 0.67289 0.67725 0.67891 0.68399 0.69339 0.69560 0.69594 0.70279 0.71764 0.72058 0.72308 0.72586 0.73392 0.73953 0.75086 0.76079 0.76797 0.77114 0.77648 0.78145 0.78787 0.79324 0.79809 0.80859 0.81171 0.81970 0.82238 0.82686 0.83190 0.83973 0.84313 0.84955 0.85260 0.85572 0.86218 0.86846 0.87274 0.87392 0.87686 0.88128 0.88324 0.88510 0.88901 0.89431 0.89682 0.89949 0.90166 0.90493 0.90900 0.91618 0.91775 0.92053 0.92493 0.92840 0.93240 0.93353 0.94375 0.95028 0.95664 0.95835 0.96202 0.96674 0.97042 0.98129 0.99626 1.00089 1.00332 1.00785 1.01632 1.02034 1.02416 1.02857 1.03619 1.05167 1.05474 1.06776 1.07408 1.09305 1.10033 1.11182 1.12071 1.12626 1.14157 1.14686 1.15550 1.15990 1.17728 1.19282 1.20660 1.22045 1.22760 1.25043 1.25744 1.26574 1.28676 1.30674 1.31761 1.32021 1.33025 1.33800 1.36734 1.37929 1.38354 1.38987 1.40002 1.40853 1.41781 1.42609 1.43308 1.43785 1.44561 1.45943 1.46274 1.46936 1.48816 1.49346 1.49903 1.51714 1.54575 1.56355 1.61273 1.62633 1.64049 1.67249 1.67903 1.68430 1.68856 1.69802 1.70945 1.72183 1.73601 1.74052 1.75440 1.76229 1.76500 1.76922 1.77952 1.78424 1.78972 1.79315 1.80375 1.80558 1.82009 1.83249 1.83817 1.84536 1.86544 1.87469 1.87954 1.89489 1.90913 1.92009 1.92272 1.93548 1.93946 1.94743 1.95514 1.96860 1.97875 1.98953 2.01611 2.02560 2.02983 2.04386 2.04814 2.06053 2.08510 2.08910 2.09520 2.10064 2.11932 2.13169 2.15346 2.15682 2.16343 2.17622 2.19188 2.20717 2.21113 2.21156 2.21400 2.21828 2.22159 2.22803 2.23306 2.23580 2.23646 2.23781 2.24219 2.24537 2.24606 2.24708 2.25830 2.25915 2.26198 2.26964 2.27895 2.28777 2.31958 2.34190 2.35870 2.37809 2.39406 2.40524 2.42658 2.44166 2.45272 2.48121 2.48509 2.49940 2.50527 2.51805 2.53263 2.53695 2.54207 2.60762 2.62885 2.64286 2.65378 2.66357 2.67508 2.68504 2.69467 2.71654 2.74627 2.76856 2.80215 2.83363 2.85150 2.86326 2.87535 2.91511 2.94590 3.05387 3.19524 3.42492 19.86316 43.64029 43.70108 43.93247 87.91258 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 64 65 C C C C H H C C C H H C H H H C H H H P C H H H C H H H C H H H Au C H C H Br C C H O H C O H H C H C H H H C H H H C H H H C H H H 0.096341 0.106015 -0.196753 -0.142146 0.192549 0.148018 0.122055 -0.345992 -0.354215 0.174080 0.185611 -0.535872 0.205778 0.226746 0.218880 -0.554538 0.206852 0.222380 0.215568 0.654947 -0.655117 0.201390 0.215432 0.215963 -0.657080 0.201743 0.215726 0.214657 -0.653753 0.215321 0.215154 0.201190 -0.144510 -0.155074 0.148867 -0.193647 0.145252 -0.143919 0.306126 -0.357117 0.363176 -0.685849 0.481907 0.132548 -0.670199 0.176150 0.439208 0.146261 0.150108 -0.473400 0.155674 0.169509 0.169972 -0.488896 0.187975 0.170346 0.152934 -0.472514 0.161180 0.167714 0.164256 -0.465389 0.156797 0.166546 0.161078 1.00000 1.7206 7.4458 -1.9703 7.8919 -185.4855 -43.6664 -171.6031 1.5409 1.2558 -6.7632 -51.9005 89.9186 -38.0181 1.5409 1.2558 -6.7632 -10.3379 -285.3184 111.5970 -35.7305 -164.8505 17.7123 -42.0233 -90.4159 -59.0045 -4.2466 -3923.2956 -11956.9471 -2277.8256 274.1053 -223.8465 223.5276 84.2876 -152.4753 657.0947 -3319.4925 -1123.7023 -2750.6579 168.5256 -55.8869 72.8411 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= 480 482 483 484 491 MxSgAt= 65 MxSgA2= 65. 1 Using compressed storage, NAtomX= 65. Will process 66 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111 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= 5242878867 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 198 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 195 vectors produced by pass 0 Test12= 4.14D-14 1.00D-09 XBig12= 1.53D-01 1.38D-01. AX will form 72 AO Fock derivatives at one time. 192 vectors produced by pass 1 Test12= 4.14D-14 1.00D-09 XBig12= 4.30D-02 4.81D-02. 192 vectors produced by pass 2 Test12= 4.14D-14 1.00D-09 XBig12= 3.74D-04 3.23D-03. 192 vectors produced by pass 3 Test12= 4.14D-14 1.00D-09 XBig12= 1.21D-06 1.14D-04. 192 vectors produced by pass 4 Test12= 4.14D-14 1.00D-09 XBig12= 1.58D-09 4.37D-06. 127 vectors produced by pass 5 Test12= 4.14D-14 1.00D-09 XBig12= 1.54D-12 1.03D-07. 12 vectors produced by pass 6 Test12= 4.14D-14 1.00D-09 XBig12= 1.88D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.28D-15 Solved reduced A of dimension 1102 with 198 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 546.749 7.890 523.278 -20.194 4.579 407.067 6.76946939e-01 2.92940678e+00 -7.75181772e-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 64 65 6 6 6 6 1 1 6 6 6 1 1 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 35 6 6 1 8 1 6 8 1 1 6 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 0.000000146 0.000000041 -0.000001777 -0.000004145 0.000001777 -0.000000064 -0.000003861 -0.000001248 -0.000000825 -0.000000465 -0.000003094 -0.000000861 -0.000002593 -0.000001633 -0.000001175 -0.000000371 -0.000002118 -0.000000661 0.000010064 -0.000006128 0.000002577 0.000004222 -0.000003309 -0.000001921 0.000005221 0.000004726 0.000003328 -0.000000031 -0.000002961 0.000001879 -0.000001209 0.000001246 0.000000320 0.000002696 -0.000005085 0.000003126 0.000002169 -0.000000274 0.000000672 0.000001679 0.000003748 -0.000000459 -0.000000048 -0.000000428 -0.000000877 0.000003205 0.000001106 -0.000001985 0.000001671 -0.000000511 0.000001185 0.000001901 0.000002457 0.000000443 0.000003576 -0.000000175 -0.000001028 -0.000003352 0.000002616 0.000002453 -0.000003400 0.000000441 -0.000000431 -0.000002973 -0.000000085 -0.000000029 -0.000001018 -0.000000202 -0.000000298 -0.000001870 0.000001020 0.000000459 -0.000002060 -0.000002233 -0.000000683 -0.000002464 -0.000000579 -0.000001357 -0.000002312 -0.000000142 -0.000000527 -0.000002521 -0.000001341 -0.000000492 -0.000002658 0.000000335 0.000000006 -0.000002822 0.000000800 -0.000000138 -0.000002778 0.000000654 -0.000000231 -0.000003281 0.000000968 -0.000000106 -0.000002346 0.000005439 -0.000000021 0.000000199 -0.000001483 -0.000000974 -0.000001095 -0.000001715 -0.000001153 -0.000001251 -0.000001022 -0.000000099 0.000000304 -0.000001922 -0.000000856 -0.000004671 0.000004270 0.000000006 -0.000010256 -0.000003130 -0.000000444 0.000326319 -0.000673078 0.000893491 0.000572838 0.000535066 -0.000583018 -0.000895716 0.000141618 -0.000320912 0.000005824 0.000001483 0.000003239 0.000006242 -0.000000565 0.000004271 -0.000005250 0.000000408 -0.000001262 -0.000004415 0.000000670 -0.000000104 0.000001343 -0.000005865 0.000001073 0.000002194 0.000003946 -0.000001057 0.000001310 0.000003029 -0.000000043 0.000009269 -0.000000719 0.000004581 -0.000001462 0.000002901 -0.000001229 -0.000000968 -0.000000203 -0.000000473 -0.000001527 0.000001666 0.000000651 -0.000010602 -0.000002784 0.000005218 -0.000000390 0.000000494 -0.000000974 0.000002324 0.000000090 -0.000002034 0.000000860 0.000002070 -0.000002982 0.000011337 -0.000000766 -0.000004769 0.000002470 -0.000000749 0.000003180 0.000000615 0.000001858 0.000000406 -0.000000515 -0.000000251 0.000001926 -0.000000715 -0.000005274 0.000002359 0.000002465 0.000000751 -0.000000249 0.000001792 0.000002172 0.000000788 0.000003155 0.000001204 0.000000941 0.000895716 0.000128882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1501.90517576670 -1501.90517608125 -0.000000314552 -1501.90517608295 -0.000000001706 -1501.90517608499 -0.000000002035 -1501.90517608506 -0.000000000073 -1501.90517608524 -0.000000000175 -1501.90517609 6 1.395395957486e+03 -9.400681024625e+03 3.526210039493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 799556 IEndB= 799556 NGot= 5242880000 MDV= 5242349217 LenX= 5242349217 LenY= 5242090645 Requested convergence on RMS density matrix=1.00D-08 within 100 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) PT21859.100S 2023-07-26T18:42:17.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 16 20 21 25 29 33 34 36 38 39 40 42 44 45 48 50 54 58 62 C C C C C C C C C P C C C Au C C Br C C O C O C C C C C 0.096341 0.106015 -0.004204 0.005871 0.122055 -0.345992 0.005476 0.115532 0.090261 0.654947 -0.022332 -0.024954 -0.022088 -0.144510 -0.006206 -0.048395 -0.143919 0.306126 0.006058 -0.203942 0.308698 -0.230992 0.296370 0.021756 0.022359 0.020636 0.019033 1.00000 -10.25448 -10.23638 -10.23220 -10.21731 -10.21387 -10.20992 -10.20720 -10.20661 -10.20564 -10.19831 -10.19799 -10.19793 -10.19683 -10.19615 -10.19575 -10.19534 -10.18447 -10.18340 -10.18333 -10.18237 -6.60275 -4.76432 -4.76430 -4.76183 -4.16908 -2.35728 -2.33605 -2.33580 -1.06351 -1.04813 -0.90672 -0.86688 -0.82208 -0.79939 -0.79479 -0.79381 -0.79175 -0.76674 -0.74268 -0.73680 -0.71932 -0.71692 -0.71673 -0.70776 -0.70607 -0.67257 -0.63577 -0.62720 -0.61097 -0.59352 -0.57677 -0.56919 -0.55115 -0.54217 -0.52475 -0.50765 -0.50302 -0.49083 -0.48671 -0.48275 -0.47352 -0.46817 -0.46403 -0.46116 -0.45377 -0.45204 -0.45161 -0.44818 -0.44560 -0.43661 -0.43262 -0.42604 -0.42595 -0.42565 -0.42031 -0.41441 -0.41145 -0.40839 -0.40551 -0.40511 -0.40047 -0.39912 -0.39155 -0.38780 -0.38472 -0.38112 -0.37860 -0.37670 -0.36883 -0.36748 -0.36688 -0.35665 -0.35437 -0.34881 -0.34873 -0.33448 -0.32010 -0.31295 -0.31117 -0.31054 -0.30962 -0.30372 -0.29887 -0.28283 -0.27895 -0.26057 -0.24905 -0.22479 -0.10433 -0.05446 -0.02769 -0.01488 -0.01113 -0.00999 -0.00159 0.02434 0.03530 0.03846 0.05019 0.05373 0.05880 0.07922 0.08439 0.09055 0.09178 0.09781 0.09948 0.10005 0.10315 0.10571 0.11511 0.11742 0.12298 0.12325 0.12537 0.12723 0.12939 0.13173 0.13627 0.14068 0.14227 0.14861 0.15129 0.15186 0.15505 0.15668 0.15943 0.16228 0.16686 0.16940 0.17014 0.17761 0.17920 0.18040 0.18225 0.18484 0.18898 0.19235 0.19599 0.19867 0.20141 0.20195 0.20571 0.20802 0.21331 0.21629 0.22185 0.22902 0.23251 0.24237 0.24487 0.24852 0.25088 0.25335 0.25941 0.26791 0.27385 0.28146 0.29157 0.30003 0.33783 0.34117 0.34532 0.34980 0.37135 0.38591 0.38860 0.39782 0.40430 0.40588 0.44902 0.45567 0.46819 0.47078 0.48152 0.48395 0.49108 0.49553 0.49893 0.50331 0.51086 0.51694 0.52288 0.52543 0.52681 0.52920 0.54053 0.54143 0.55151 0.55590 0.56350 0.56578 0.57946 0.58157 0.58234 0.58656 0.59045 0.59501 0.60173 0.60636 0.60880 0.61348 0.61804 0.62573 0.63003 0.63579 0.63669 0.64445 0.64603 0.65291 0.65765 0.66270 0.67068 0.67283 0.67753 0.67896 0.68388 0.69346 0.69555 0.69594 0.70281 0.71762 0.72045 0.72305 0.72569 0.73393 0.73950 0.75079 0.76075 0.76790 0.77116 0.77642 0.78144 0.78770 0.79378 0.79802 0.80851 0.81158 0.81950 0.82239 0.82679 0.83176 0.83972 0.84296 0.84964 0.85259 0.85570 0.86218 0.86863 0.87274 0.87402 0.87694 0.88135 0.88311 0.88504 0.88903 0.89431 0.89682 0.89945 0.90166 0.90504 0.90905 0.91609 0.91768 0.92035 0.92491 0.92834 0.93258 0.93361 0.94355 0.95013 0.95677 0.95825 0.96183 0.96695 0.97040 0.98156 0.99636 1.00096 1.00312 1.00784 1.01630 1.02017 1.02415 1.02833 1.03622 1.05109 1.05437 1.06738 1.07441 1.09279 1.10012 1.11175 1.12070 1.12595 1.14188 1.14671 1.15526 1.15901 1.17733 1.19193 1.20545 1.22064 1.22782 1.25033 1.25717 1.26597 1.28745 1.30624 1.31838 1.32016 1.33028 1.33809 1.36739 1.37867 1.38356 1.38983 1.39986 1.40820 1.41752 1.42534 1.43258 1.43766 1.44549 1.45946 1.46237 1.46940 1.48816 1.49342 1.49895 1.51712 1.54519 1.56181 1.61229 1.62634 1.64046 1.67195 1.67864 1.68433 1.68827 1.69869 1.70932 1.72167 1.73589 1.74023 1.75444 1.76208 1.76477 1.76914 1.77945 1.78348 1.78978 1.79311 1.80362 1.80546 1.81984 1.83164 1.83808 1.84498 1.86529 1.87443 1.87954 1.89509 1.90908 1.92002 1.92260 1.93533 1.93941 1.94702 1.95518 1.96827 1.97862 1.98945 2.01605 2.02543 2.02975 2.04393 2.04799 2.06052 2.08513 2.08942 2.09554 2.10061 2.11903 2.13147 2.15326 2.15662 2.16340 2.17728 2.19184 2.20753 2.21113 2.21162 2.21390 2.21852 2.22161 2.22837 2.23307 2.23598 2.23647 2.23773 2.24190 2.24537 2.24606 2.24693 2.25849 2.25971 2.26207 2.26964 2.27909 2.28758 2.31950 2.34170 2.35886 2.37801 2.39418 2.40481 2.42731 2.44181 2.45277 2.48101 2.48509 2.49908 2.50521 2.51795 2.53206 2.53668 2.54204 2.60750 2.62880 2.64210 2.65353 2.66325 2.67495 2.68504 2.69442 2.71630 2.74629 2.76871 2.80229 2.83355 2.85181 2.86297 2.87498 2.91486 2.94605 3.05464 3.19509 3.42501 19.86205 43.64032 43.70124 43.93241 87.91262 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 64 65 C C C C H H C C C H H C H H H C H H H P C H H H C H H H C H H H Au C H C H Br C C H O H C O H H C H C H H H C H H H C H H H C H H H 0.096359 0.105707 -0.196816 -0.142189 0.192661 0.148015 0.122582 -0.346253 -0.354001 0.174193 0.185769 -0.535793 0.205604 0.226586 0.218682 -0.554687 0.206753 0.222145 0.215384 0.654979 -0.655104 0.201378 0.215431 0.215949 -0.657096 0.201735 0.215721 0.214667 -0.653753 0.215313 0.215144 0.201183 -0.144690 -0.155061 0.148860 -0.193464 0.145267 -0.143878 0.306855 -0.357917 0.362633 -0.685227 0.481819 0.132391 -0.670149 0.176468 0.439250 0.146170 0.150147 -0.473474 0.155701 0.169673 0.170093 -0.488981 0.187808 0.170554 0.152991 -0.472334 0.161235 0.167735 0.164180 -0.465396 0.156807 0.166579 0.161107 1.00000 6.74539873e-01 2.93856880e+00 -7.86724943e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7145 7.4691 -1.9997 7.9199 -185.4673 -43.4777 -171.6196 1.5206 1.3022 -6.8816 -51.9457 90.0438 -38.0981 1.5206 1.3022 -6.8816 -10.5277 -283.5397 111.3266 -36.5272 -164.7762 17.7151 -42.1746 -90.3967 -59.3261 -3.9346 -3928.5835 -11949.3897 -2276.7923 277.7226 -224.7536 223.5809 80.7846 -152.7371 655.6436 -3319.8329 -1124.7663 -2751.0516 168.7507 -54.7941 74.0134 0 -1501.9051761 4.578E-9 1.208E-6 -38.6203874,66.9453573,-28.3249698,1.1305329,0.9681489,-5.1162892 C01 [X(C22H38Au1Br1O2P1)] 0.2587602 0.8691366 -0.2736201 0.000000110 -0.000000969 -0.000000347 -0.000000472 -0.000000963 -0.000000335 -0.000000851 -0.000001231 -0.000000538 -0.000000451 -0.000002007 -0.000000780 -0.000001207 -0.000000944 -0.000000560 -0.000000519 -0.000002464 -0.000000932 -0.000000374 -0.000000425 -0.000000041 -0.000000374 0.000000241 -0.000000069 0.000000696 -0.000000733 0.000000001 0.000000892 -0.000000523 0.000000282 0.000001033 -0.000000865 -0.000000186 0.000000801 0.000000179 0.000000098 0.000001157 -0.000000056 0.000000170 0.000000845 0.000000595 0.000000367 0.000000358 0.000000059 0.000000099 0.000001631 -0.000000270 0.000000274 0.000001921 0.000000199 0.000000394 0.000001767 -0.000000601 0.000000043 0.000001743 -0.000000105 0.000000149 -0.000002610 0.000000224 -0.000000369 -0.000002891 0.000000479 -0.000000306 -0.000003375 0.000000468 -0.000000416 -0.000002627 0.000000254 -0.000000362 -0.000002747 0.000000969 -0.000000137 -0.000002879 -0.000000586 -0.000000682 -0.000003415 -0.000000557 -0.000000771 -0.000002816 -0.000000781 -0.000000747 -0.000002681 -0.000000837 -0.000000744 -0.000003112 0.000000579 -0.000000358 -0.000002992 0.000001062 -0.000000141 -0.000003005 0.000000410 -0.000000373 -0.000003594 0.000000554 -0.000000419 -0.000001568 0.000000248 -0.000000215 -0.000000926 -0.000001780 -0.000000746 -0.000001333 -0.000001988 -0.000000919 0.000000195 -0.000001695 -0.000000575 0.000000403 -0.000001914 -0.000000569 -0.000000339 0.000001002 0.000000435 0.000001099 -0.000000137 0.000000130 0.000000548 -0.000000169 0.000000110 0.000000607 0.000000158 0.000000037 0.000000491 0.000001038 0.000000339 0.000001076 0.000000383 0.000000348 0.000000222 0.000000852 0.000000203 0.000001618 0.000000086 0.000000425 -0.000000015 0.000001222 0.000000402 0.000001489 -0.000000258 -0.000000139 0.000002146 0.000000382 0.000000566 0.000001991 0.000000771 0.000000621 0.000000550 0.000001329 0.000000590 0.000000894 0.000000989 0.000000503 0.000000194 0.000001479 0.000000538 0.000000819 0.000001625 0.000000707 -0.000000136 0.000000404 -0.000000045 -0.000000369 0.000000134 -0.000000020 -0.000000501 0.000000654 0.000000155 0.000000077 0.000000165 0.000000066 0.000002279 0.000000875 0.000000682 0.000002494 0.000000559 0.000000684 0.000002671 0.000001175 0.000000832 0.000001914 0.000001083 0.000000690 0.000002760 0.000000079 0.000000499 0.000002652 -0.000000232 0.000000366 0.000003134 0.000000353 0.000000648 0.000002904 -0.000000229 0.000000390 604.0785110000003 AuxInfo=1/0/N:12,16,4,34,36,3,9,8,39,1,2,40,7,38;50,54,44,42;58,62,48,45;21,25,29,20;33/E:(1,2);2*(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;;;/rA:65nC3C3C3C3HHC3C3CHHCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrC3CHOHCOHHCHCHHHCHHHCHHHCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s12;s12;;s16;s16;s16;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s8s20;s3s4;s34;s1s4;s36;s8;s12s16;s7s9s39;s40;;s42;s42;;s44;s45;s45;s48;s44;s50;s50;s50;s44;s54;s54;s54;s48;s58;s58;s58;s48;s62;s62;s62;/rC:2.6649,1.7509,-.0589;1.9854,.5741,.2998;2.6931,-.6316,.3883;4.7194,.5231,-.2983;2.1928,-1.543,.7006;5.7811,.4954,-.5268;.5468,.8726,.5259;-.4433,-.0466,.4483;1.7447,2.9473,-.0629;1.5198,3.267,-1.0861;2.1787,3.8048,.4558;-.7211,2.3578,2.8984;-.4508,2.8266,3.8519;-1.8018,2.5116,2.7705;-.5303,1.2843,2.9235;.1608,4.5204,1.9399;-.7078,4.9561,2.4439;1.0285,4.6994,2.5937;.3373,5.0316,.9921;-.291,-4.4039,-.2013;-1.2242,-5.3936,1.033;-1.1287,-6.4627,.8167;-.8316,-5.1883,2.0329;-2.2799,-5.1091,1.0056;1.4128,-5.0876,-.1437;1.3964,-6.1681,-.3198;2.0246,-4.6024,-.9096;1.8529,-4.8851,.8369;-.9473,-4.9538,-1.8266;-1.9992,-4.6666,-1.9108;-.3851,-4.4673,-2.6288;-.8566,-6.0405,-1.9262;-.3761,-2.0913,.1505;4.056,-.649,.0866;4.6086,-1.5816,.1621;4.0223,1.7328,-.3695;4.5342,2.6491,-.652;-2.3216,.6123,.5581;.0047,3.0424,1.8007;.4773,2.387,.6477;-.4822,2.8264,-.0693;-1.2784,3.5021,-1.0559;-.7515,4.3268,-1.2542;-1.6236,2.8292,-2.3048;.1248,5.7591,-1.3029;-2.3316,2.056,-1.9999;.8526,5.7812,-1.9467;-.6946,6.9514,-1.4753;-1.1405,6.9166,-2.4789;-2.3093,3.8383,-3.2198;-1.6134,4.636,-3.5072;-2.6543,3.3439,-4.1338;-3.1717,4.2896,-2.7197;-.3939,2.1828,-2.934;.0742,1.4769,-2.2407;-.681,1.6341,-3.8374;.3425,2.9434,-3.221;-1.7955,6.8685,-.4275;-1.3703,6.9319,.5801;-2.4988,7.6965,-.5588;-2.3467,5.927,-.5145;.1735,8.1959,-1.3361;.9661,8.2125,-2.0938;-.4331,9.0986,-1.4646;.6377,8.2239,-.3441;/R:/0/N:12,16,21,25,29,4,34,36,3,9,39,1,2,40,7,8,33,38,20;50,54,44,42;58,62,48,45/E:(1,2)(3,4,5);2*(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4;; Gaussian 09 GINC-KIMIK6014 ACATAFFO opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 604.0785110000003 AuxInfo=1/0/N:12,16,4,34,36,3,9,8,39,1,2,40,7,38;50,54,44,42;58,62,48,45;21,25,29,20;33/E:(1,2);2*(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;;;/rA:65nC3C3C3C3HHC3C3CHHCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrC3CHOHCOHHCHCHHHCHHHCHHHCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s12;s12;;s16;s16;s16;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s8s20;s3s4;s34;s1s4;s36;s8;s12s16;s7s9s39;s40;;s42;s42;;s44;s45;s45;s48;s44;s50;s50;s50;s44;s54;s54;s54;s48;s58;s58;s58;s48;s62;s62;s62;/rC:2.6649,1.7509,-.0589;1.9854,.5741,.2998;2.6931,-.6316,.3883;4.7194,.5231,-.2983;2.1928,-1.543,.7006;5.7811,.4954,-.5268;.5468,.8726,.5259;-.4433,-.0466,.4483;1.7447,2.9473,-.0629;1.5198,3.267,-1.0861;2.1787,3.8047,.4558;-.7211,2.3578,2.8984;-.4508,2.8266,3.8519;-1.8018,2.5116,2.7705;-.5303,1.2843,2.9235;.1608,4.5204,1.9399;-.7078,4.9561,2.4439;1.0285,4.6994,2.5937;.3373,5.0316,.9921;-.291,-4.4039,-.2013;-1.2242,-5.3936,1.033;-1.1287,-6.4627,.8167;-.8316,-5.1883,2.0329;-2.2799,-5.1091,1.0056;1.4128,-5.0876,-.1437;1.3964,-6.1681,-.3198;2.0246,-4.6024,-.9096;1.8529,-4.8851,.8369;-.9473,-4.9538,-1.8266;-1.9992,-4.6666,-1.9108;-.3851,-4.4673,-2.6288;-.8566,-6.0405,-1.9262;-.3761,-2.0913,.1505;4.056,-.649,.0866;4.6086,-1.5816,.1621;4.0223,1.7328,-.3695;4.5342,2.6491,-.652;-2.3216,.6123,.5581;.0047,3.0424,1.8007;.4773,2.387,.6477;-.4822,2.8264,-.0693;-1.2784,3.5021,-1.0559;-.7515,4.3268,-1.2542;-1.6236,2.8292,-2.3048;.1248,5.7591,-1.3029;-2.3316,2.056,-1.9999;.8526,5.7812,-1.9467;-.6946,6.9514,-1.4753;-1.1405,6.9166,-2.4789;-2.3093,3.8383,-3.2198;-1.6134,4.636,-3.5072;-2.6543,3.3439,-4.1338;-3.1717,4.2896,-2.7197;-.3939,2.1828,-2.934;.0742,1.4769,-2.2407;-.681,1.6341,-3.8374;.3425,2.9434,-3.221;-1.7955,6.8685,-.4275;-1.3703,6.9319,.5801;-2.4988,7.6965,-.5588;-2.3467,5.927,-.5145;.1735,8.1959,-1.3361;.9661,8.2125,-2.0938;-.4331,9.0986,-1.4646;.6377,8.2239,-.3441;/R:/0/N:12,16,21,25,29,4,34,36,3,9,39,1,2,40,7,8,33,38,20;50,54,44,42;58,62,48,45/E:(1,2)(3,4,5);2*(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4;; 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 64 65 12 12 12 12 1 1 12 12 12 1 1 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 79 12 12 1 16 1 12 16 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 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 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 12.0000000 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 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 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 0 0 1 0 1 0 0 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "AC01-Br-TS3a-10-ipr.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 R66 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 12 12 16 16 16 16 20 20 20 20 21 21 21 25 25 25 29 29 29 34 36 39 40 41 42 42 43 44 44 44 45 45 48 48 48 50 50 50 54 54 54 58 58 58 62 62 62 2 9 36 3 7 5 34 6 34 36 8 40 33 38 10 11 40 13 14 15 39 17 18 19 39 21 25 29 33 22 23 24 26 27 28 30 31 32 35 37 40 41 42 43 44 45 46 50 54 47 48 49 58 62 51 52 53 55 56 57 59 60 61 63 64 65 1.4055 1.5093 1.3926 1.4008 1.4866 1.0856 1.396 1.0863 1.4008 1.398 1.3533 1.5208 2.0673 1.9936 1.0953 1.0921 1.5572 1.0964 1.0991 1.0906 1.4833 1.0946 1.1011 1.0913 1.4928 1.8369 1.8368 1.8371 2.3407 1.0949 1.0937 1.0937 1.0949 1.0937 1.0937 1.0936 1.0937 1.095 1.0866 1.087 1.408 1.2758 1.4366 0.9986 1.4601 1.6798 1.0919 1.525 1.5251 0.9719 1.457 1.0987 1.5221 1.5237 1.0969 1.0949 1.0943 1.0945 1.0952 1.097 1.0955 1.0943 1.0944 1.0965 1.0952 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A112 A113 A114 A115 A116 A117 A118 2 2 9 1 1 3 2 2 5 6 6 34 2 2 8 7 7 33 1 1 1 10 10 11 13 13 13 14 14 15 17 17 17 18 18 19 21 21 21 25 25 29 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 3 3 4 1 1 4 12 12 16 7 7 7 9 9 39 40 41 41 43 42 42 42 46 46 50 43 43 47 45 45 45 49 49 58 44 44 44 51 51 52 44 44 44 55 55 56 48 48 48 59 59 60 48 48 48 63 63 64 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 34 34 34 36 36 36 39 39 39 40 40 40 40 40 40 41 42 42 42 44 44 44 44 44 44 45 45 45 48 48 48 48 48 48 50 50 50 50 50 50 54 54 54 54 54 54 58 58 58 58 58 58 62 62 62 62 62 62 9 36 36 3 7 7 5 34 34 34 36 36 8 40 40 33 38 38 10 11 40 11 40 40 14 15 39 15 39 39 18 19 39 19 39 39 25 29 33 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 4 35 35 4 37 37 16 40 40 9 39 41 39 41 41 42 43 44 44 46 50 54 50 54 54 47 48 48 49 58 62 58 62 62 51 52 53 52 53 53 55 56 57 56 57 57 59 60 61 60 61 61 63 64 65 64 65 65 111.6909 121.1479 127.1594 119.5078 109.7857 130.7063 120.5276 119.364 120.1037 119.9545 119.9135 120.1248 124.2539 104.8553 130.3594 131.0216 117.4938 111.434 111.037 112.2587 102.1108 107.2221 111.3607 112.9055 106.4857 110.9535 109.0034 108.2067 109.2995 112.69 106.6956 109.9868 110.7324 108.1871 107.3811 113.56 104.457 104.5758 114.3842 104.3446 113.3778 114.5654 110.4294 109.3164 109.4754 109.4247 109.4702 108.6973 110.3894 109.3771 109.4149 109.4819 109.4493 108.7016 109.4598 109.3947 110.3607 108.73 109.4738 109.3958 120.749 119.4865 119.7613 119.0773 120.3984 120.5206 116.0491 123.7379 120.1435 106.5328 122.9845 109.4085 118.6447 103.3992 92.7172 164.7339 103.4388 120.1143 109.6007 103.9288 108.34 110.9526 110.1574 109.7492 113.2964 115.4224 114.0654 108.9134 108.0814 106.3058 109.7021 109.4845 109.9076 113.1853 110.6795 110.1073 110.6732 108.0375 108.6443 108.6259 110.9073 109.9537 110.812 108.1476 109.0184 107.9115 110.4404 109.9391 110.8803 108.4254 108.5635 108.5269 111.1669 110.2991 110.1789 107.8636 108.6028 108.6534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A119 A120 A121 A122 8 42 8 42 33 43 33 43 20 45 20 45 5 1 5 1 -1 -1 -2 -2 179.8436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5266 180.4047 189.8083 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 9 9 36 36 2 2 2 36 36 36 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 36 36 6 6 34 34 2 2 40 40 2 2 2 8 8 8 7 7 7 38 38 38 1 1 1 10 10 10 11 11 11 13 13 14 14 15 15 17 17 18 18 19 19 25 25 25 29 29 29 33 33 33 21 21 21 29 29 29 33 33 33 21 21 21 25 25 25 33 33 33 12 12 12 16 16 16 7 9 39 40 40 41 41 44 44 41 41 41 43 43 43 42 42 42 46 46 46 54 54 54 42 42 42 46 46 46 50 50 50 43 43 43 47 47 47 45 45 45 49 49 49 62 62 62 45 45 45 49 49 49 58 58 58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 39 39 39 39 39 39 40 40 40 41 41 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 2 2 2 2 9 9 9 9 9 9 36 36 36 36 3 3 3 3 7 7 7 7 34 34 34 34 34 34 34 34 36 36 36 36 8 8 8 8 40 40 40 40 40 40 20 20 20 20 20 20 40 40 40 40 40 40 40 40 40 39 39 39 39 39 39 39 39 39 39 39 39 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 40 40 40 40 40 40 41 41 41 42 42 45 45 45 45 44 44 44 44 44 44 50 50 50 50 50 50 50 50 50 54 54 54 54 54 54 54 54 54 48 48 48 48 48 48 58 58 58 58 58 58 58 58 58 62 62 62 62 62 62 62 62 62 3 7 3 7 10 11 40 10 11 40 4 37 4 37 5 34 5 34 8 40 8 40 4 35 4 35 3 35 3 35 1 37 1 37 33 38 33 38 9 39 41 9 39 41 21 25 29 21 25 29 7 39 41 7 39 41 7 39 41 16 40 16 40 16 40 12 40 12 40 12 40 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 7 9 41 7 9 41 42 42 42 43 44 47 48 47 48 46 50 54 46 50 54 51 52 53 51 52 53 51 52 53 55 56 57 55 56 57 55 56 57 49 58 62 49 58 62 59 60 61 59 60 61 59 60 61 63 64 65 63 64 65 63 64 65 -178.4028 1.7186 2.0487 -177.83 -106.8193 133.1692 11.9745 72.6959 -47.3157 -168.5103 -1.1194 179.5792 179.407 0.1055 177.6614 -1.5494 -2.4893 178.2999 157.2678 -15.12 -22.5929 165.0193 0.1719 179.5281 -179.0423 0.3139 179.7847 0.4303 0.7592 -178.5952 -179.3116 -0.0111 -0.2857 179.0148 4.7858 -172.3743 175.1125 -2.0477 22.2415 -119.8312 133.3954 -149.4971 68.4302 -38.3432 128.3875 8.6638 -110.8116 -54.5554 -174.2791 66.2455 -20.7371 123.2836 -136.0172 97.8273 -118.152 -17.4529 -141.4835 2.5372 103.2364 -37.5784 145.4583 78.4366 -98.5267 -161.2165 21.8202 -33.494 143.586 82.6327 -100.2873 -157.8102 19.2698 -54.6246 65.8144 -175.2215 54.7294 175.1683 -65.8676 -179.1494 -58.7105 60.2536 55.1817 175.705 -65.3256 -54.3412 66.1821 -174.8484 -179.6534 -59.1301 59.8394 65.4418 -175.5167 -55.1065 174.8777 -66.0808 54.3294 -60.5661 58.4754 178.8856 -12.7562 -150.5791 102.5466 170.3987 32.5759 -74.2984 -118.3955 -5.1868 115.1215 -28.5336 93.9676 88.0174 -141.942 -42.4194 87.6213 70.0642 -172.7903 -47.8245 -170.4809 -53.3355 71.6303 65.2212 -175.3967 -55.2864 178.2896 -62.3284 57.7819 -58.3457 61.0363 -178.8534 57.1378 176.7023 -64.0867 -57.1514 62.4131 -178.3759 179.2598 -61.1757 58.0353 -67.0268 50.4309 173.1463 63.5154 -179.0269 -56.3115 65.1561 -175.2387 -55.2285 -178.3231 -58.718 61.2922 -55.3353 64.2698 -175.7199 60.3695 179.9702 -60.0787 -58.3356 61.2651 -178.7838 178.9109 -61.4884 58.4628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 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. -0.01229 0.00073 0.00168 0.00177 0.00182 0.00201 0.00242 0.00259 0.00288 0.00302 0.00331 0.00336 0.00360 0.00400 0.00409 0.00545 0.00795 0.00981 0.01093 0.01199 0.01390 0.01419 0.01622 0.01706 0.01752 0.01831 0.01974 0.01987 0.02058 0.02211 0.02456 0.02618 0.02776 0.02798 0.02835 0.02991 0.03109 0.03483 0.03575 0.03927 0.04031 0.04048 0.04140 0.04162 0.04195 0.04214 0.04240 0.04288 0.04357 0.04568 0.04628 0.04644 0.04690 0.04706 0.04741 0.04743 0.04776 0.04857 0.05093 0.05315 0.05433 0.05485 0.05682 0.05783 0.05870 0.05892 0.06064 0.06235 0.06974 0.07337 0.07454 0.07638 0.08345 0.08614 0.09192 0.10108 0.10215 0.11014 0.11145 0.11434 0.11451 0.11503 0.11600 0.11697 0.11983 0.12380 0.12499 0.12501 0.12554 0.12657 0.12723 0.12781 0.12836 0.12973 0.13076 0.13166 0.13322 0.13493 0.13688 0.13993 0.14079 0.14310 0.14566 0.14742 0.15227 0.15230 0.15269 0.15324 0.15541 0.15656 0.16237 0.16464 0.16775 0.16918 0.17437 0.17899 0.18438 0.18909 0.19165 0.19252 0.20121 0.20385 0.21043 0.21518 0.21597 0.21715 0.22150 0.22310 0.22632 0.23058 0.25304 0.28292 0.28439 0.29176 0.29373 0.29702 0.29974 0.30160 0.30736 0.31727 0.32486 0.33117 0.33448 0.33762 0.33776 0.33782 0.33903 0.33977 0.34068 0.34119 0.34194 0.34196 0.34256 0.34280 0.34283 0.34322 0.34362 0.34500 0.34509 0.34525 0.34535 0.34591 0.34751 0.34843 0.34874 0.34944 0.35035 0.35058 0.35063 0.35069 0.35275 0.35662 0.35855 0.35942 0.36090 0.36264 0.36300 0.37667 0.39219 0.41477 0.42258 0.43006 0.45099 0.46936 0.48433 0.50229 0.50645 0.56223 0.74083 R43 R42 R46 D103 D43 1 -0.78558 0.46393 -0.15993 -0.12511 -0.08946 D100 D40 R41 D58 D52 Angle between quadratic step and forces= 73.39 degrees. 1 2 0.00004043 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 R66 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 A118 A119 A120 A121 A122 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 2.65595 2.85224 2.63165 2.64713 2.80919 2.05149 2.63810 2.05280 2.64707 2.64179 2.55732 2.87387 3.90670 3.76731 2.06975 2.06384 2.94271 2.07186 2.07695 2.06096 2.80307 2.06856 2.08078 2.06222 2.82093 3.47115 3.47098 3.47154 4.42336 2.06910 2.06687 2.06681 2.06908 2.06688 2.06684 2.06662 2.06685 2.06926 2.05330 2.05406 2.66081 2.41093 2.71487 1.88708 2.75916 3.17429 2.06331 2.88176 2.88208 1.83661 2.75333 2.07633 2.87638 2.87938 2.07290 2.06906 2.06801 2.06835 2.06970 2.07297 2.07028 2.06788 2.06818 2.07216 2.06958 2.07039 1.94937 2.11443 2.21935 2.08581 1.91612 2.28125 2.10360 2.08329 2.09620 2.09360 2.09289 2.09657 2.16864 1.83007 2.27520 2.28676 2.05065 1.94489 1.93796 1.95928 1.78217 1.87138 1.94361 1.97057 1.85853 1.93650 1.90247 1.88856 1.90764 1.96681 1.86219 1.91963 1.93264 1.88822 1.87415 1.98200 1.82312 1.82519 1.99638 1.82116 1.97882 1.99954 1.92736 1.90793 1.91071 1.90982 1.91061 1.89713 1.92666 1.90899 1.90965 1.91082 1.91025 1.89720 1.91043 1.90930 1.92616 1.89770 1.91068 1.90932 2.10747 2.08543 2.09023 2.07829 2.10135 2.10348 2.02544 2.15963 2.09690 1.85935 2.14648 1.90954 2.07074 1.80466 1.61822 2.87515 1.80535 2.09639 1.91289 1.81390 1.89089 1.93649 1.92261 1.91549 1.97740 2.01450 1.99082 1.90090 1.88638 1.85539 1.91466 1.91087 1.91825 1.97546 1.93172 1.92174 1.93161 1.88561 1.89620 1.89588 1.93570 1.91905 1.93403 1.88753 1.90273 1.88341 1.92755 1.91880 1.93523 1.89238 1.89479 1.89415 1.94023 1.92508 1.92298 1.88257 1.89548 1.89636 3.13886 3.11588 3.14866 3.31278 -3.11372 0.02999 0.03576 -3.10372 -1.86435 2.32424 0.20900 1.26878 -0.82581 -2.94106 -0.01954 3.13425 3.13124 0.00184 3.10078 -0.02704 -0.04345 3.11192 2.74484 -0.26389 -0.39432 2.88013 0.00300 3.13336 -3.12488 0.00548 3.13783 0.00751 0.01325 -3.11707 -3.12958 -0.00019 -0.00499 3.12440 0.08353 -3.00850 3.05629 -0.03574 0.38819 -2.09145 2.32819 -2.60922 1.19433 -0.66921 2.24078 0.15121 -1.93403 -0.95217 -3.04174 1.15620 -0.36193 2.15171 -2.37395 1.70741 -2.06214 -0.30461 -2.46935 0.04428 1.80181 -0.65587 2.53873 1.36898 -1.71962 -2.81376 0.38083 -0.58458 2.50605 1.44221 -1.75034 -2.75431 0.33632 -0.95338 1.14868 -3.05819 0.95521 3.05726 -1.14961 -3.12675 -1.02469 1.05162 0.96310 3.06663 -1.14015 -0.94843 1.15510 -3.05168 -3.13554 -1.03202 1.04439 1.14218 -3.06334 -0.96179 3.05219 -1.15333 0.94823 -1.05708 1.02059 3.12214 -0.22264 -2.62810 1.78978 2.97402 0.56856 -1.29675 -2.06639 -0.09053 2.00925 -0.49801 1.64004 1.53619 -2.47735 -0.74036 1.52928 1.22285 -3.01576 -0.83470 -2.97545 -0.93088 1.25018 1.13833 -3.06125 -0.96493 3.11174 -1.08784 1.00848 -1.01832 1.06528 -3.12158 0.99724 3.08404 -1.11852 -0.99748 1.08931 -3.11325 3.12867 -1.06772 1.01291 -1.16984 0.88018 3.02197 1.10855 -3.12461 -0.98282 1.13719 -3.05849 -0.96392 -3.11233 -1.02482 1.06975 -0.96578 1.12172 -3.06689 1.05365 3.14107 -1.04857 -1.01815 1.06928 -3.12037 3.12258 -1.07317 1.02037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.65595 2.85224 2.63165 2.64713 2.80919 2.05149 2.63810 2.05280 2.64707 2.64179 2.55732 2.87387 3.90670 3.76732 2.06975 2.06384 2.94271 2.07186 2.07695 2.06096 2.80307 2.06856 2.08078 2.06222 2.82093 3.47115 3.47098 3.47154 4.42336 2.06910 2.06687 2.06681 2.06908 2.06688 2.06684 2.06662 2.06685 2.06926 2.05330 2.05406 2.66081 2.41093 2.71487 1.88708 2.75916 3.17429 2.06331 2.88176 2.88208 1.83661 2.75333 2.07633 2.87638 2.87938 2.07290 2.06906 2.06801 2.06835 2.06970 2.07297 2.07028 2.06788 2.06818 2.07216 2.06958 2.07039 1.94937 2.11443 2.21935 2.08581 1.91612 2.28125 2.10360 2.08330 2.09620 2.09360 2.09289 2.09657 2.16864 1.83007 2.27520 2.28676 2.05065 1.94489 1.93796 1.95928 1.78217 1.87138 1.94361 1.97057 1.85853 1.93650 1.90247 1.88856 1.90764 1.96681 1.86219 1.91963 1.93265 1.88822 1.87415 1.98200 1.82312 1.82519 1.99638 1.82116 1.97882 1.99954 1.92736 1.90793 1.91071 1.90982 1.91061 1.89713 1.92666 1.90899 1.90965 1.91082 1.91025 1.89720 1.91043 1.90930 1.92616 1.89770 1.91068 1.90932 2.10747 2.08543 2.09023 2.07829 2.10135 2.10348 2.02544 2.15964 2.09690 1.85935 2.14649 1.90953 2.07074 1.80466 1.61822 2.87516 1.80535 2.09639 1.91289 1.81390 1.89089 1.93649 1.92261 1.91548 1.97740 2.01448 1.99081 1.90089 1.88638 1.85539 1.91466 1.91086 1.91825 1.97546 1.93172 1.92174 1.93161 1.88561 1.89620 1.89588 1.93570 1.91905 1.93403 1.88753 1.90273 1.88341 1.92755 1.91880 1.93522 1.89238 1.89479 1.89415 1.94023 1.92508 1.92298 1.88257 1.89548 1.89636 3.13887 3.11588 3.14866 3.31278 -3.11372 0.02999 0.03576 -3.10372 -1.86436 2.32424 0.20899 1.26878 -0.82582 -2.94106 -0.01954 3.13425 3.13124 0.00184 3.10078 -0.02704 -0.04344 3.11192 2.74485 -0.26389 -0.39432 2.88013 0.00300 3.13336 -3.12488 0.00548 3.13783 0.00751 0.01325 -3.11707 -3.12958 -0.00019 -0.00499 3.12440 0.08352 -3.00851 3.05628 -0.03575 0.38818 -2.09145 2.32818 -2.60922 1.19433 -0.66922 2.24080 0.15123 -1.93401 -0.95216 -3.04174 1.15621 -0.36192 2.15171 -2.37394 1.70742 -2.06213 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0.000040 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.058665e-11 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 R66 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 12 12 16 16 16 16 20 20 20 20 21 21 21 25 25 25 29 29 29 34 36 39 40 41 42 42 43 44 44 44 45 45 48 48 48 50 50 50 54 54 54 58 58 58 62 62 62 2 9 36 3 7 5 34 6 34 36 8 40 33 38 10 11 40 13 14 15 39 17 18 19 39 21 25 29 33 22 23 24 26 27 28 30 31 32 35 37 40 41 42 43 44 45 46 50 54 47 48 49 58 62 51 52 53 55 56 57 59 60 61 63 64 65 1.4055 1.5093 1.3926 1.4008 1.4866 1.0856 1.396 1.0863 1.4008 1.398 1.3533 1.5208 2.0673 1.9936 1.0953 1.0921 1.5572 1.0964 1.0991 1.0906 1.4833 1.0946 1.1011 1.0913 1.4928 1.8369 1.8368 1.8371 2.3407 1.0949 1.0937 1.0937 1.0949 1.0937 1.0937 1.0936 1.0937 1.095 1.0866 1.087 1.408 1.2758 1.4366 0.9986 1.4601 1.6798 1.0919 1.525 1.5251 0.9719 1.457 1.0987 1.5221 1.5237 1.0969 1.0949 1.0943 1.0945 1.0952 1.097 1.0955 1.0943 1.0944 1.0965 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A112 A113 A114 A115 A116 A117 A118 2 2 9 1 1 3 2 2 5 6 6 34 2 2 8 7 7 33 1 1 1 10 10 11 13 13 13 14 14 15 17 17 17 18 18 19 21 21 21 25 25 29 20 20 20 22 22 23 20 20 20 26 26 27 20 20 20 30 30 31 3 3 4 1 1 4 12 12 16 7 7 7 9 9 39 40 41 41 43 42 42 42 46 46 50 43 43 47 45 45 45 49 49 58 44 44 44 51 51 52 44 44 44 55 55 56 48 48 48 59 59 60 48 48 48 63 63 64 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 34 34 34 36 36 36 39 39 39 40 40 40 40 40 40 41 42 42 42 44 44 44 44 44 44 45 45 45 48 48 48 48 48 48 50 50 50 50 50 50 54 54 54 54 54 54 58 58 58 58 58 58 62 62 62 62 62 62 9 36 36 3 7 7 5 34 34 34 36 36 8 40 40 33 38 38 10 11 40 11 40 40 14 15 39 15 39 39 18 19 39 19 39 39 25 29 33 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 4 35 35 4 37 37 16 40 40 9 39 41 39 41 41 42 43 44 44 46 50 54 50 54 54 47 48 48 49 58 62 58 62 62 51 52 53 52 53 53 55 56 57 56 57 57 59 60 61 60 61 61 63 64 65 64 65 65 111.6909 121.1479 127.1594 119.5078 109.7857 130.7063 120.5276 119.364 120.1037 119.9545 119.9135 120.1248 124.2539 104.8553 130.3594 131.0216 117.4938 111.434 111.037 112.2587 102.1108 107.2221 111.3607 112.9055 106.4857 110.9535 109.0034 108.2067 109.2995 112.69 106.6956 109.9868 110.7324 108.1871 107.3811 113.56 104.457 104.5758 114.3842 104.3446 113.3778 114.5654 110.4294 109.3164 109.4754 109.4247 109.4702 108.6973 110.3894 109.3771 109.4149 109.4819 109.4493 108.7016 109.4598 109.3947 110.3607 108.73 109.4738 109.3958 120.749 119.4865 119.7613 119.0773 120.3984 120.5206 116.0491 123.7379 120.1435 106.5328 122.9845 109.4085 118.6447 103.3992 92.7172 164.7339 103.4388 120.1143 109.6007 103.9288 108.34 110.9526 110.1574 109.7492 113.2964 115.4224 114.0654 108.9134 108.0814 106.3058 109.7021 109.4845 109.9076 113.1853 110.6795 110.1073 110.6732 108.0375 108.6443 108.6259 110.9073 109.9537 110.812 108.1476 109.0184 107.9115 110.4404 109.9391 110.8803 108.4254 108.5635 108.5269 111.1669 110.2991 110.1789 107.8636 108.6028 108.6534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A119 A120 A121 8 42 8 33 43 33 20 45 20 5 1 5 -1 -1 -2 179.8436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5266 180.4047 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 9 9 36 36 2 2 2 36 36 36 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 36 36 6 6 34 34 2 2 40 40 2 2 2 8 8 8 7 7 7 38 38 38 1 1 1 10 10 10 11 11 11 13 13 14 14 15 15 17 17 18 18 19 19 25 25 25 29 29 29 33 33 33 21 21 21 29 29 29 33 33 33 21 21 21 25 25 25 33 33 33 12 12 12 16 16 16 7 9 39 40 40 41 41 44 44 41 41 41 43 43 43 42 42 42 46 46 46 54 54 54 42 42 42 46 46 46 50 50 50 43 43 43 47 47 47 45 45 45 49 49 49 62 62 62 45 45 45 49 49 49 58 58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 39 39 39 39 39 39 40 40 40 41 41 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 44 45 45 45 45 45 45 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 2 2 2 2 9 9 9 9 9 9 36 36 36 36 3 3 3 3 7 7 7 7 34 34 34 34 34 34 34 34 36 36 36 36 8 8 8 8 40 40 40 40 40 40 20 20 20 20 20 20 40 40 40 40 40 40 40 40 40 39 39 39 39 39 39 39 39 39 39 39 39 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 40 40 40 40 40 40 41 41 41 42 42 45 45 45 45 44 44 44 44 44 44 50 50 50 50 50 50 50 50 50 54 54 54 54 54 54 54 54 54 48 48 48 48 48 48 58 58 58 58 58 58 58 58 58 62 62 62 62 62 62 62 62 3 7 3 7 10 11 40 10 11 40 4 37 4 37 5 34 5 34 8 40 8 40 4 35 4 35 3 35 3 35 1 37 1 37 33 38 33 38 9 39 41 9 39 41 21 25 29 21 25 29 7 39 41 7 39 41 7 39 41 16 40 16 40 16 40 12 40 12 40 12 40 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 7 9 41 7 9 41 42 42 42 43 44 47 48 47 48 46 50 54 46 50 54 51 52 53 51 52 53 51 52 53 55 56 57 55 56 57 55 56 57 49 58 62 49 58 62 59 60 61 59 60 61 59 60 61 63 64 65 63 64 65 63 64 -178.4028 1.7186 2.0487 -177.83 -106.8193 133.1692 11.9745 72.6959 -47.3157 -168.5103 -1.1194 179.5792 179.407 0.1055 177.6614 -1.5494 -2.4893 178.2999 157.2678 -15.12 -22.5929 165.0193 0.1719 179.5281 -179.0423 0.3139 179.7847 0.4303 0.7592 -178.5952 -179.3116 -0.0111 -0.2857 179.0148 4.7858 -172.3743 175.1125 -2.0477 22.2415 -119.8312 133.3954 -149.4971 68.4302 -38.3432 128.3875 8.6638 -110.8116 -54.5554 -174.2791 66.2455 -20.7371 123.2836 -136.0172 97.8273 -118.152 -17.4529 -141.4835 2.5372 103.2364 -37.5784 145.4583 78.4366 -98.5267 -161.2165 21.8202 -33.494 143.586 82.6327 -100.2873 -157.8102 19.2698 -54.6246 65.8144 -175.2215 54.7294 175.1683 -65.8676 -179.1494 -58.7105 60.2536 55.1817 175.705 -65.3256 -54.3412 66.1821 -174.8484 -179.6534 -59.1301 59.8394 65.4418 -175.5167 -55.1065 174.8777 -66.0808 54.3294 -60.5661 58.4754 178.8856 -12.7562 -150.5791 102.5466 170.3987 32.5759 -74.2984 -118.3955 -5.1868 115.1215 -28.5336 93.9676 88.0174 -141.942 -42.4194 87.6213 70.0642 -172.7903 -47.8245 -170.4809 -53.3355 71.6303 65.2212 -175.3967 -55.2864 178.2896 -62.3284 57.7819 -58.3457 61.0363 -178.8534 57.1378 176.7023 -64.0867 -57.1514 62.4131 -178.3759 179.2598 -61.1757 58.0353 -67.0268 50.4309 173.1463 63.5154 -179.0269 -56.3115 65.1561 -175.2387 -55.2285 -178.3231 -58.718 61.2922 -55.3353 64.2698 -175.7199 60.3695 179.9702 -60.0787 -58.3356 61.2651 -178.7838 178.9109 -61.4884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0871079323 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.1999762 0.0641733 0.0571509 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= 480 482 483 484 491 MxSgAt= 65 MxSgA2= 65. 1 Closed 1 1 1 -1501.90517608515 -1501.90517609 1 1.395395954931e+03 -9.400681046032e+03 3.526210063455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 799556 IEndB= 799556 NGot= 5242880000 MDV= 5242349217 LenX= 5242349217 LenY= 5242090645 Requested convergence on RMS density matrix=1.00D-08 within 100 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= 65. Will process 66 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111 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= 5242878867 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 198 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 198 vectors produced by pass 0 Test12= 4.14D-14 1.00D-09 XBig12= 4.08D+02 1.03D+01. AX will form 72 AO Fock derivatives at one time. 195 vectors produced by pass 1 Test12= 4.14D-14 1.00D-09 XBig12= 3.58D+01 1.28D+00. 195 vectors produced by pass 2 Test12= 4.14D-14 1.00D-09 XBig12= 6.88D-01 1.05D-01. 195 vectors produced by pass 3 Test12= 4.14D-14 1.00D-09 XBig12= 2.62D-03 6.68D-03. 195 vectors produced by pass 4 Test12= 4.14D-14 1.00D-09 XBig12= 3.87D-06 2.22D-04. 123 vectors produced by pass 5 Test12= 4.14D-14 1.00D-09 XBig12= 3.52D-09 5.27D-06. 11 vectors produced by pass 6 Test12= 4.14D-14 1.00D-09 XBig12= 2.55D-12 1.26D-07. 3 vectors produced by pass 7 Test12= 4.14D-14 1.00D-09 XBig12= 2.62D-15 3.36D-09. 1 vectors produced by pass 8 Test12= 4.14D-14 1.00D-09 XBig12= 9.76D-17 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1116 with 198 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 433.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.924 6.261 490.898 -16.228 7.915 344.323 546.899 7.714 523.451 -20.304 4.889 407.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT20648.700S 2023-07-26T18:59:38.000 -10.25448 -10.23638 -10.23220 -10.21731 -10.21387 -10.20992 -10.20720 -10.20661 -10.20564 -10.19831 -10.19799 -10.19793 -10.19683 -10.19615 -10.19575 -10.19534 -10.18447 -10.18340 -10.18332 -10.18237 -6.60275 -4.76432 -4.76430 -4.76183 -4.16908 -2.35728 -2.33605 -2.33580 -1.06351 -1.04813 -0.90672 -0.86688 -0.82208 -0.79939 -0.79479 -0.79381 -0.79175 -0.76674 -0.74268 -0.73680 -0.71932 -0.71692 -0.71673 -0.70776 -0.70607 -0.67257 -0.63577 -0.62720 -0.61097 -0.59352 -0.57677 -0.56919 -0.55115 -0.54217 -0.52475 -0.50765 -0.50302 -0.49083 -0.48671 -0.48275 -0.47352 -0.46817 -0.46403 -0.46116 -0.45377 -0.45204 -0.45161 -0.44818 -0.44560 -0.43661 -0.43262 -0.42604 -0.42595 -0.42565 -0.42031 -0.41441 -0.41145 -0.40839 -0.40551 -0.40511 -0.40047 -0.39912 -0.39155 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0.52681 0.52920 0.54053 0.54143 0.55151 0.55590 0.56350 0.56578 0.57946 0.58157 0.58234 0.58656 0.59045 0.59501 0.60173 0.60636 0.60880 0.61348 0.61804 0.62573 0.63003 0.63579 0.63669 0.64445 0.64603 0.65291 0.65765 0.66270 0.67068 0.67283 0.67753 0.67896 0.68388 0.69346 0.69555 0.69594 0.70281 0.71762 0.72045 0.72305 0.72569 0.73393 0.73950 0.75079 0.76075 0.76790 0.77116 0.77642 0.78144 0.78770 0.79378 0.79802 0.80851 0.81158 0.81950 0.82239 0.82679 0.83176 0.83972 0.84296 0.84964 0.85259 0.85570 0.86218 0.86863 0.87274 0.87402 0.87694 0.88135 0.88311 0.88504 0.88903 0.89431 0.89682 0.89945 0.90166 0.90504 0.90905 0.91609 0.91768 0.92035 0.92491 0.92834 0.93258 0.93361 0.94355 0.95013 0.95677 0.95825 0.96183 0.96695 0.97040 0.98156 0.99636 1.00096 1.00312 1.00784 1.01630 1.02017 1.02415 1.02833 1.03622 1.05109 1.05437 1.06738 1.07441 1.09279 1.10012 1.11175 1.12070 1.12595 1.14188 1.14671 1.15526 1.15901 1.17733 1.19193 1.20545 1.22064 1.22782 1.25033 1.25717 1.26597 1.28745 1.30624 1.31838 1.32016 1.33028 1.33809 1.36739 1.37867 1.38356 1.38983 1.39986 1.40820 1.41752 1.42534 1.43258 1.43766 1.44549 1.45946 1.46237 1.46940 1.48816 1.49342 1.49895 1.51712 1.54519 1.56181 1.61229 1.62634 1.64046 1.67195 1.67864 1.68433 1.68827 1.69869 1.70932 1.72167 1.73589 1.74023 1.75444 1.76208 1.76477 1.76914 1.77945 1.78348 1.78978 1.79311 1.80362 1.80546 1.81984 1.83164 1.83808 1.84498 1.86529 1.87443 1.87954 1.89509 1.90908 1.92002 1.92260 1.93533 1.93941 1.94702 1.95518 1.96827 1.97862 1.98945 2.01605 2.02543 2.02975 2.04393 2.04799 2.06052 2.08513 2.08942 2.09554 2.10061 2.11903 2.13147 2.15326 2.15662 2.16340 2.17728 2.19185 2.20753 2.21113 2.21162 2.21390 2.21852 2.22161 2.22837 2.23307 2.23598 2.23647 2.23773 2.24190 2.24537 2.24606 2.24693 2.25849 2.25971 2.26207 2.26964 2.27909 2.28758 2.31950 2.34170 2.35886 2.37801 2.39418 2.40481 2.42731 2.44181 2.45277 2.48101 2.48509 2.49908 2.50521 2.51795 2.53206 2.53668 2.54204 2.60750 2.62880 2.64210 2.65353 2.66325 2.67495 2.68504 2.69442 2.71630 2.74629 2.76871 2.80229 2.83355 2.85181 2.86297 2.87498 2.91486 2.94605 3.05464 3.19509 3.42501 19.86205 43.64032 43.70124 43.93241 87.91262 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 64 65 C C C C H H C C C H H C H H H C H H H P C H H H C H H H C H H H Au C H C H Br C C H O H C O H H C H C H H H C H H H C H H H C H H H 0.096360 0.105708 -0.196815 -0.142190 0.192661 0.148015 0.122582 -0.346254 -0.354002 0.174193 0.185769 -0.535793 0.205603 0.226585 0.218682 -0.554687 0.206753 0.222145 0.215384 0.654979 -0.655104 0.201378 0.215431 0.215949 -0.657096 0.201735 0.215721 0.214667 -0.653753 0.215313 0.215144 0.201183 -0.144690 -0.155062 0.148860 -0.193465 0.145267 -0.143878 0.306854 -0.357917 0.362633 -0.685226 0.481819 0.132391 -0.670149 0.176468 0.439250 0.146170 0.150148 -0.473474 0.155702 0.169673 0.170093 -0.488981 0.187808 0.170554 0.152991 -0.472334 0.161235 0.167735 0.164180 -0.465396 0.156807 0.166579 0.161107 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 16 20 21 25 29 33 34 36 38 39 40 42 44 45 48 50 54 58 62 C C C C C C C C C P C C C Au C C Br C C O C O C C C C C 0.096360 0.105708 -0.004154 0.005826 0.122582 -0.346254 0.005961 0.115078 0.089596 0.654979 -0.022346 -0.024974 -0.022114 -0.144690 -0.006202 -0.048198 -0.143878 0.306854 0.004717 -0.203407 0.308859 -0.230899 0.296318 0.021993 0.022372 0.020816 0.019098 1.00000 6.74534983e-01 2.93856986e+00 -7.86726792e-01 4.64924412e+02 6.26122920e+00 4.90898362e+02 -1.62277887e+01 7.91474564e+00 3.44322773e+02 -374.1182 -0.0010 -0.0003 0.0010 2.4333 2.4749 5.7292 14.7796 20.9514 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -374.1161 14.6380 20.4451 27.4685 30.9734 37.5588 42.6069 45.1764 46.2162 62.2282 68.7229 74.5804 90.8693 92.9888 103.9587 108.0070 116.2350 121.2321 129.3115 143.1742 155.4073 166.3184 173.9431 183.8576 190.6219 191.6040 200.8140 207.0560 216.1052 221.0817 236.5439 240.0630 249.6908 251.7674 254.0255 256.4888 279.6785 284.2404 290.0712 316.6374 339.6233 346.1459 357.6817 379.1401 384.3441 388.1337 424.5075 432.3896 444.0756 462.8062 470.7369 500.6076 500.9486 525.4581 544.9769 561.6222 584.2516 617.1683 636.7646 668.6565 674.2729 716.0340 731.2444 739.5842 741.2366 752.7697 784.0346 820.5775 822.8429 832.2617 841.9382 870.9370 883.1357 884.8059 885.5853 918.4111 933.3378 950.4402 951.4975 958.3044 960.1878 967.2370 970.0856 978.3480 988.2011 988.8577 990.2340 991.7729 997.2407 998.6292 1008.1962 1057.9328 1066.4673 1100.8502 1111.5625 1121.4252 1129.2703 1152.4727 1157.4518 1164.0306 1181.3549 1195.7218 1201.8940 1206.8801 1210.5710 1217.0044 1248.8880 1292.3224 1295.6129 1303.2152 1331.1535 1342.5891 1351.6170 1353.3702 1372.3164 1372.7788 1391.6500 1396.0741 1403.0105 1408.8815 1418.5903 1419.6081 1434.0242 1441.7270 1448.9448 1454.2826 1460.8826 1474.8478 1477.9642 1478.2260 1478.7444 1485.7676 1487.2921 1498.2097 1500.8180 1502.7615 1505.6942 1506.6548 1511.9104 1512.4809 1515.3940 1518.6419 1522.1554 1523.5942 1530.6379 1535.5224 1537.5511 1548.8956 1577.2304 1605.1674 1635.6165 1658.6308 3035.4875 3038.2461 3046.0949 3050.2583 3050.6189 3055.0498 3061.7056 3061.9876 3062.5469 3063.5817 3074.8881 3101.9160 3110.8993 3111.2898 3119.7575 3120.4674 3129.1688 3129.6249 3134.8314 3135.4844 3138.4915 3140.3340 3142.9418 3147.9304 3148.8407 3149.8625 3156.1757 3156.3706 3157.3659 3172.7307 3173.6755 3186.5582 3192.5216 3202.3660 3214.2207 3228.1867 3734.6216 2.1729 5.1392 4.0402 4.5693 3.6261 3.3652 3.0926 4.4395 3.7936 2.9436 5.0159 5.0805 4.3156 3.8416 5.2605 4.1322 3.9116 5.4973 3.5339 3.7768 3.1144 3.5440 3.6404 2.9311 1.0624 3.8698 1.4303 1.1473 3.2076 1.1277 1.2270 2.8316 2.1338 2.3942 1.1808 2.5429 1.2044 1.2235 1.7542 1.1460 4.8804 3.8515 2.3865 3.0589 2.2743 2.7530 1.9233 2.6866 2.7389 2.1208 2.5562 3.4914 2.4283 1.9716 4.1471 2.8718 5.4224 3.2703 5.2974 4.1359 4.7481 5.7642 2.7445 4.1014 4.1015 2.6223 2.0074 1.1599 2.9525 4.1830 2.5733 2.3054 1.2492 1.2428 1.5984 1.4843 1.5443 1.4351 1.4871 1.6762 1.4879 1.2124 1.3336 2.3192 1.3838 1.5514 1.3792 1.2950 1.4388 1.4748 1.7820 2.3006 3.7953 1.6408 1.8498 1.7234 2.2051 1.7845 1.5681 1.7547 1.5939 1.1354 1.6598 1.7830 1.9511 1.4114 2.0775 2.0682 1.3247 2.3863 1.7760 1.2545 1.2113 1.2101 3.1402 1.2384 1.2770 1.2586 1.2191 1.1701 1.2638 1.2049 1.3131 1.3676 1.2415 1.3236 1.1222 1.0532 1.0480 1.0593 1.0479 1.0488 1.0483 1.0444 1.2411 1.8730 1.1916 1.1138 1.0535 1.5116 1.0810 1.2402 1.0691 1.0670 1.0626 1.0549 1.0815 1.1271 2.8305 7.8559 6.0832 6.4383 1.0478 1.0839 1.0424 1.0358 1.0366 1.0369 1.0328 1.0359 1.0327 1.0326 1.0643 1.0935 1.0915 1.0875 1.1028 1.1013 1.0993 1.1032 1.1020 1.1026 1.1007 1.0981 1.1031 1.1045 1.1044 1.1048 1.1044 1.1043 1.1035 1.1030 1.1022 1.0861 1.0892 1.0930 1.0972 1.0710 1.0660 0.1792 0.0006 0.0010 0.0020 0.0020 0.0028 0.0033 0.0053 0.0048 0.0067 0.0140 0.0166 0.0210 0.0196 0.0335 0.0284 0.0311 0.0476 0.0348 0.0456 0.0443 0.0578 0.0649 0.0584 0.0227 0.0837 0.0340 0.0290 0.0883 0.0325 0.0405 0.0961 0.0784 0.0894 0.0449 0.0986 0.0555 0.0582 0.0870 0.0677 0.3317 0.2719 0.1799 0.2591 0.1979 0.2444 0.2042 0.2959 0.3182 0.2676 0.3337 0.5155 0.3590 0.3207 0.7257 0.5337 1.0905 0.7339 1.2655 1.0895 1.2719 1.7412 0.8646 1.3218 1.3277 0.8755 0.7270 0.4602 1.1778 1.7071 1.0747 1.0303 0.5740 0.5732 0.7386 0.7377 0.7926 0.7638 0.7932 0.9069 0.8083 0.6683 0.7394 1.3079 0.7962 0.8938 0.7968 0.7505 0.8430 0.8665 1.0672 1.5171 2.5433 1.1716 1.3466 1.2769 1.6568 1.3964 1.2377 1.4008 1.3106 0.9564 1.4127 1.5301 1.6847 1.2316 1.9091 2.0351 1.3101 2.3878 1.8541 1.3323 1.3038 1.3059 3.4843 1.3750 1.4571 1.4453 1.4139 1.3685 1.4985 1.4306 1.5910 1.6749 1.5357 1.6493 1.4111 1.3498 1.3488 1.3638 1.3500 1.3641 1.3663 1.3812 1.6471 2.4921 1.5917 1.4896 1.4189 2.0373 1.4626 1.6851 1.4595 1.4593 1.4667 1.4654 1.5063 1.5932 4.1486 11.9258 9.5884 10.4357 5.6885 5.8948 5.6985 5.6781 5.6839 5.7022 5.7041 5.7222 5.7070 5.7099 5.9288 6.1990 6.2239 6.2026 6.3238 6.3180 6.3422 6.3662 6.3807 6.3868 6.3882 6.3804 6.4201 6.4487 6.4519 6.4586 6.4817 6.4818 6.4812 6.5419 6.5408 6.4975 6.5405 6.6043 6.6788 6.5762 8.7595 3010.2820 1.3581 1.0711 4.1774 0.4005 0.4406 1.4504 1.4028 0.8927 0.5299 0.8126 1.7327 3.6706 1.4924 0.1187 0.6602 4.6457 2.1817 3.3300 4.1439 3.6630 7.2771 0.9143 0.1846 0.0461 11.4279 9.1519 0.2031 11.7908 0.6579 2.4577 27.6283 35.2261 3.7774 2.1105 0.2141 14.3792 5.9531 38.8858 8.5244 136.6469 11.3344 315.1842 5.3838 12.4875 31.6495 33.5581 52.6097 124.0076 13.8087 34.2167 23.0954 34.7799 36.1917 129.3829 283.6546 193.2485 712.0723 128.5788 9.7672 149.5348 29.8475 67.3558 16.8674 12.7795 19.5318 54.2066 0.0100 20.3647 18.6772 87.5861 24.9951 7.7934 8.3381 6.7389 88.1204 32.0940 9.6755 4.6317 128.4045 62.0469 6.0559 0.2702 40.4803 44.4525 61.2810 47.5549 2.9789 79.9488 233.0767 193.4924 2.4515 39.7839 2.5523 21.8520 62.8260 4.2456 131.9904 37.8969 34.1224 27.3758 1.2658 14.6088 36.5482 17.7223 20.6368 8.7081 12.8351 103.3951 23.4163 1.8153 57.7536 9.4522 10.1306 6.0856 0.3331 12.9728 21.3209 53.1932 38.7015 15.9197 49.5732 10.0964 24.3778 17.8976 26.2986 49.1171 0.3567 0.0799 21.6854 0.1026 17.7069 19.7003 12.6202 28.0564 15.4378 8.3025 65.8899 1.1293 23.3957 5.0067 17.4005 9.6841 22.0486 23.1250 2.8393 2.5585 141.2997 152.6365 15.0473 10.8258 3.6501 8.3500 42.2250 5.4636 22.3438 19.1522 21.7261 11.9216 11.5815 5.5574 3.9378 43.9652 6.8072 2.3091 4.8859 33.5679 6.9347 14.3926 8.4736 29.1096 66.6864 83.2243 71.2870 31.8365 7.9078 13.3985 0.8288 4.6977 4.9936 0.0843 4.7880 6.8976 6.5139 7.1784 37.1426 44.4464 1378.6518 53.1029 0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 0.04 0.00 0.00 0.01 0.03 -0.01 0.04 -0.04 0.01 0.06 0.03 -0.02 0.04 0.04 -0.01 0.04 -0.12 0.04 0.07 0.05 -0.02 -0.11 0.05 0.00 0.04 -0.02 -0.01 0.00 0.04 0.00 0.08 0.05 -0.01 -0.07 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