Gaussian 09 GINC-G9NODER25 ROOT Title ES64L-G09RevD.01 25-Jun-2026 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 RB3LYP Gen FOpt #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymmcphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 561.7904999999996 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;13;14;24;25;26;27;28;29;31;33;37;38;39;40;50;51;52;53;55;57;61;1;22;23;42;41;12;15;16;17;18;19;20;21;30;32;34;35;36;43;44;45;46;47;48;49;54;56;58;59;60/rA:61nCuC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0O0N0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1258,-.3436,-.7434;-2.7906,-4.4477,.0117;-3.0377,-4.5749,1.3657;-3.6054,-3.4938,2.0797;-3.88,-2.3145,1.3491;-3.1118,-3.2403,-.6353;-3.9222,-3.5354,3.4784;-4.4616,-1.1746,1.9999;-4.7866,-1.256,3.3747;-4.4938,-2.4624,4.0967;-5.3969,-.1275,3.9668;-5.6616,-.1507,5.0202;-5.653,.9859,3.193;-5.2814,.9861,1.837;-3.7048,-4.443,4.0336;-2.3609,-5.2619,-.5616;-2.807,-5.4987,1.8886;-2.96,-3.0996,-1.7005;-4.7423,-2.5019,5.153;-6.1288,1.8673,3.6082;-5.4592,1.8604,1.2213;-4.6923,-.0565,1.2496;-3.6347,-2.21,.0202;-4.3211,-.8165,-2.5054;-4.6886,-1.2652,-3.5835;-5.1251,-1.7868,-4.8401;-4.4405,-1.4623,-6.0282;-6.2563,-2.6257,-4.9039;-4.8842,-1.9644,-7.2496;-3.5672,-.8183,-5.982;-6.6938,-3.1194,-6.1307;-6.7819,-2.8811,-3.9881;-6.0093,-2.7923,-7.3049;-4.3508,-1.7099,-8.1611;-7.5678,-3.7634,-6.1708;-6.352,-3.1805,-8.2598;-3.9989,1.5779,-1.584;-5.3986,2.1158,-1.3042;-2.9269,2.0077,-.5972;-3.5491,1.8307,-3.0164;-5.5308,3.064,-.527;-6.3982,1.4993,-1.9846;-3.2178,1.9471,.4504;-2.0044,1.4387,-.758;-2.6899,3.0609,-.8042;-4.2823,1.5361,-3.7654;-3.3901,2.9163,-3.1043;-2.6009,1.3328,-3.2309;-6.1106,.6955,-2.5374;-7.79,1.7389,-1.9448;-8.6006,.8346,-2.6508;-8.3738,2.8084,-1.2491;-9.9831,.9941,-2.6577;-8.1404,.0123,-3.1945;-9.7622,2.9518,-1.2657;-7.7513,3.5102,-.7122;-10.5726,2.054,-1.9629;-10.5995,.2893,-3.2084;-10.2109,3.7824,-.7278;-11.6512,2.1805,-1.9692;-1.2995,3.8426,-2.6327; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/3579122.1.iqtc09bis.q/Gau-94636.inp" -scrdir="/scratch/3579122.1.iqtc09bis.q/" mem=6GB nprocshared=16 #p opt freq b3lyp/gen pseudo=cards scrf=(smd,solvent=toluene) nosymm c 1/14=-1,18=20,19=15,26=4,38=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=32201,71=1,72=13,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=13,87=11/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(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=32205,71=1,72=13,74=-5,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13,87=11/2 7/30=1,87=11/1,2,3,16 1/14=-1,18=20,19=15,26=4/3(-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 Title 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 63 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 12 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 16 14 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 79 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 3 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 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 /aplic/Gaussian/g09d01_prebuilt/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 R67 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 24 25 26 26 27 27 28 28 29 29 31 31 33 37 37 37 38 38 39 39 39 40 40 40 42 42 45 47 50 50 51 51 52 52 53 53 55 55 57 22 23 24 37 3 6 16 4 17 5 7 8 23 18 23 10 15 9 22 10 11 19 12 13 14 20 21 22 25 26 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 46 47 48 49 50 61 61 51 52 53 54 55 56 57 58 57 59 60 2.0918 2.0755 1.8348 2.1011 1.3823 1.407 1.0845 1.4145 1.0863 1.4142 1.4347 1.4356 1.3554 1.0851 1.3284 1.3639 1.0859 1.4151 1.3661 1.4361 1.413 1.0859 1.0863 1.3798 1.4061 1.0843 1.0839 1.3339 1.2242 1.4288 1.4091 1.4098 1.3932 1.086 1.3928 1.0864 1.398 1.0864 1.398 1.0864 1.0862 1.5254 1.519 1.5225 1.2331 1.3573 1.0889 1.0958 1.0992 1.0887 1.1007 1.0923 1.0171 1.4129 2.4265 2.3347 1.4047 1.4031 1.3917 1.088 1.3959 1.0809 1.3977 1.0863 1.396 1.0865 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 23 23 24 3 3 6 2 2 4 3 3 5 4 4 8 2 2 18 4 4 10 5 5 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 21 1 1 8 1 1 5 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 38 38 39 37 37 41 37 37 37 43 43 44 37 37 37 46 46 47 38 38 49 39 40 42 42 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 42 42 42 45 47 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 61 23 24 37 24 37 37 6 16 16 4 17 17 5 7 7 8 23 23 18 23 23 10 15 15 9 22 22 10 11 11 9 19 19 12 13 13 14 20 20 21 22 22 8 14 14 5 6 6 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 40 39 40 40 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 50 61 61 51 52 52 53 54 54 55 56 56 57 58 58 57 59 59 55 60 60 47 80.6145 157.1535 105.7856 98.4365 162.7956 81.8348 119.2472 121.3005 119.451 119.7298 120.7866 119.4825 117.0322 123.9584 119.007 120.4393 122.3898 117.1616 122.0505 121.9089 116.0355 120.7722 118.5822 120.6436 119.1948 117.9912 122.809 119.3339 117.4136 123.2518 121.2294 120.5449 118.2255 119.6343 119.3126 121.0523 119.4709 121.5086 119.0189 120.3052 122.7675 116.9239 111.4205 130.272 118.2005 112.7843 127.5208 119.6847 120.5993 120.1428 119.2559 120.095 119.4324 120.4727 120.1873 119.3333 120.4794 120.2987 119.6525 120.0488 120.2043 119.6907 120.1046 119.9577 120.0218 120.0205 101.1658 92.38 123.0976 115.379 112.6496 110.8375 119.0177 115.0672 125.8949 114.8788 110.5995 107.5179 109.7035 106.9834 106.7588 113.788 106.3551 111.4413 108.0098 109.0379 107.9693 115.0348 129.3701 115.338 125.0386 120.2999 116.4281 123.58 119.9919 120.1269 119.5832 120.2894 119.0895 120.1083 120.8018 120.2265 119.4585 120.3149 121.1542 118.9028 119.9423 119.4102 120.2831 120.3062 60.7475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A112 A113 A114 A115 1 24 1 24 24 25 24 25 25 26 25 26 2 16 2 16 -1 -1 -2 -2 176.1338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1628 166.2774 179.7057 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 23 23 24 24 37 37 22 22 24 24 37 37 22 22 23 23 37 37 22 22 22 23 23 23 24 24 24 6 6 16 16 3 3 16 16 2 2 17 17 3 3 7 7 3 3 5 5 4 4 23 23 4 4 8 8 2 2 18 18 4 4 15 15 5 5 22 22 5 5 9 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 20 20 13 13 21 21 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 1 1 39 39 40 40 1 1 1 38 38 38 40 40 40 1 1 1 38 38 38 39 39 39 37 37 41 41 37 43 44 37 46 48 38 38 49 49 39 40 42 42 52 52 42 42 51 51 50 50 54 54 50 50 56 56 51 51 58 58 52 52 59 59 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 40 40 40 42 42 42 42 45 47 50 50 50 50 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 37 37 37 37 37 37 37 37 37 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 23 23 23 23 23 23 23 23 10 10 10 10 9 9 9 9 22 22 22 22 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 42 42 42 42 45 45 45 47 47 47 50 50 50 50 61 61 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 8 14 8 14 8 14 5 6 5 6 5 6 27 28 27 28 27 28 38 39 40 38 39 40 38 39 40 4 17 4 17 18 23 18 23 5 7 5 7 8 23 8 23 10 15 10 15 9 22 9 22 1 6 1 6 1 5 1 5 9 19 9 19 10 11 10 11 1 14 1 14 7 19 7 19 12 13 12 13 14 20 14 20 21 22 21 22 1 8 1 8 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 41 42 41 42 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 49 50 61 61 61 61 61 61 51 52 51 52 47 45 53 54 53 54 55 56 55 56 57 58 57 58 57 59 57 59 55 60 55 60 53 60 53 60 0.191 -175.9089 89.6571 -86.4428 -163.4337 20.4664 -1.1124 -179.9342 -158.0026 23.1756 112.3652 -66.4567 163.3944 -15.4044 -115.323 65.8781 47.5876 -131.2113 -56.2623 60.1901 177.067 -166.1428 -49.6903 67.1866 101.6959 -141.8517 -24.9748 -0.1037 179.4987 -179.6812 -0.0788 -178.4565 0.6943 1.129 -179.7203 -0.6312 178.7974 179.7612 -0.8102 179.7326 0.8708 0.2745 -178.5872 -178.6691 0.8216 0.7489 -179.7604 -1.4995 179.294 177.4202 -1.7863 -179.2476 -0.3231 1.8554 -179.2201 178.2694 -0.4803 -2.5317 178.7186 -0.5293 179.3068 179.9905 -0.1734 1.7123 -177.9959 -179.1214 1.1705 0.7407 177.3648 -178.4352 -1.811 -0.7211 179.4391 178.9691 -0.8707 -179.9996 0.319 0.3047 -179.3767 -1.1015 179.3771 179.2218 -0.2997 -178.8449 0.4686 0.6885 -179.9979 176.8553 0.9753 -3.8094 -179.6894 -179.2687 0.6696 0.2215 -179.8402 179.0928 -0.8357 -0.3998 179.6717 -0.0212 -179.9781 -179.9589 0.0843 0.3779 -179.8567 -179.6944 0.071 -0.0045 179.9394 179.9522 -0.1039 -0.1744 179.8817 -179.9388 0.1172 114.1262 -67.4111 16.0503 -165.487 -112.6002 65.8624 -58.8099 66.033 -177.7573 44.7367 169.5796 -74.2107 174.2767 -60.8804 55.3293 72.2922 -168.9249 -51.4942 -49.2058 69.5771 -172.9922 179.8179 -61.3991 56.0316 5.33 179.1654 -176.3295 -2.4942 -77.6616 158.4431 41.0473 89.8804 -147.6109 -29.834 -172.92 6.9916 0.8999 -179.1885 69.114 -73.4818 179.6738 -0.5664 -0.2411 179.5186 -179.5874 0.6118 0.3212 -179.4796 -0.0025 179.9117 -179.7605 0.1537 -0.1631 -179.8611 179.6363 -0.0618 0.1613 179.8824 -179.7522 -0.0311 -0.0778 -179.7989 179.6171 -0.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 366 366 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 65 out of a maximum of 366 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00101 0.00210 0.00292 0.00411 0.00543 0.00749 0.00857 0.00962 0.01122 0.01222 0.01356 0.01476 0.01556 0.01590 0.01783 0.01805 0.01866 0.01887 0.01903 0.01941 0.01967 0.02009 0.02043 0.02061 0.02075 0.02081 0.02087 0.02098 0.02100 0.02110 0.02124 0.02126 0.02132 0.02136 0.02137 0.02145 0.02149 0.02151 0.02155 0.02156 0.02166 0.02169 0.02187 0.02190 0.02211 0.02219 0.02262 0.02298 0.02352 0.02450 0.02584 0.03086 0.03415 0.03605 0.04047 0.04269 0.04395 0.05058 0.05385 0.05606 0.05668 0.06554 0.06734 0.07083 0.08602 0.09116 0.10612 0.11241 0.11412 0.12079 0.12677 0.14093 0.14254 0.15442 0.15826 0.15964 0.15986 0.15994 0.15995 0.15998 0.16000 0.16002 0.16003 0.16004 0.16006 0.16010 0.16016 0.16018 0.16035 0.16039 0.16097 0.16171 0.16544 0.17993 0.21042 0.21997 0.22001 0.22008 0.22030 0.22121 0.22202 0.22341 0.23051 0.23435 0.23565 0.23642 0.23904 0.24310 0.24537 0.24949 0.25258 0.25857 0.26105 0.29136 0.30126 0.31108 0.31689 0.33257 0.34322 0.34437 0.34602 0.35091 0.35216 0.35234 0.35236 0.35240 0.35244 0.35245 0.35249 0.35251 0.35279 0.35280 0.35290 0.35292 0.35337 0.35439 0.35464 0.35481 0.35625 0.35929 0.36371 0.36871 0.38153 0.39574 0.40213 0.40428 0.41019 0.41282 0.41465 0.41684 0.41760 0.41967 0.42242 0.43756 0.43906 0.44638 0.44795 0.45218 0.45239 0.45586 0.45682 0.46136 0.46161 0.46484 0.46673 0.46842 0.47052 0.48926 0.50524 0.50991 0.53862 0.57057 0.58148 0.62189 0.89929 0.95097 -3.18782135e-09 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 R67 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 3.91947 4.18103 3.51887 4.46059 2.61077 2.66190 2.05006 2.67178 2.05333 2.67677 2.71282 2.72643 2.56170 2.05280 2.50751 2.57719 2.05288 2.67530 2.57023 2.71334 2.67138 2.05285 2.05335 2.60927 2.65803 2.04940 2.04756 2.51369 2.32515 2.70107 2.66521 2.66750 2.63297 2.05253 2.63340 2.05268 2.64188 2.05374 2.64158 2.05388 2.05327 2.87065 2.72978 2.82515 2.32577 2.57941 2.05412 2.06275 2.21315 2.05668 2.09296 2.06521 1.92483 2.65915 4.01194 5.71144 2.65861 2.65537 2.62877 2.05399 2.63753 2.04215 2.64233 2.05344 2.63835 2.05377 2.05284 1.36636 2.57952 1.72073 2.19685 1.93982 1.60302 2.07701 2.11760 2.08858 2.08759 2.10972 2.08587 2.04363 2.15666 2.08289 2.08898 2.14210 2.05210 2.11528 2.14067 2.02723 2.11070 2.06812 2.10436 2.08750 2.05887 2.13679 2.08242 2.04797 2.15279 2.11387 2.10447 2.06485 2.08555 2.08708 2.11056 2.07897 2.12034 2.08385 2.11148 2.13975 2.03174 2.00972 2.19734 2.07580 1.93702 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0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00009 0.00006 0.00002 0.00004 -0.00008 -0.00007 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00005 0.00000 0.00004 -0.00001 -0.00008 -0.00005 -0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00008 -0.00009 -0.00006 -0.00007 -0.00007 -0.00005 0.00002 0.00002 0.00005 0.00005 -0.00026 -0.00027 -0.00025 -0.00004 -0.00004 -0.00005 0.00005 0.00004 0.00005 0.00004 0.00026 0.00010 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00019 0.00012 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00006 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00005 -0.00027 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00003 -0.00003 0.00013 0.00004 -0.00002 0.00021 0.00014 -0.00009 -0.00016 -0.00001 -0.00013 0.00001 -0.00011 0.00001 -0.00011 -0.00036 -0.00033 -0.00018 -0.00015 -0.00010 -0.00007 0.00012 0.00012 0.00008 0.00008 0.00008 0.00004 -0.00003 -0.00003 -0.00007 0.00003 0.00002 0.00003 0.00002 -0.00006 -0.00002 -0.00006 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00007 -0.00006 -0.00005 -0.00004 0.00005 0.00004 0.00002 0.00002 0.00005 0.00006 0.00004 0.00005 -0.00003 0.00008 -0.00002 0.00009 0.00009 -0.00004 0.00014 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00006 0.00000 -0.00005 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00007 0.00001 0.00009 0.00003 0.00003 0.00000 0.00006 0.00003 -0.00002 -0.00002 -0.00005 -0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00011 -0.00011 0.00004 0.00003 0.00010 0.00010 0.00004 0.00002 0.00005 0.00009 0.00007 0.00010 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00020 -0.00022 -0.00021 -0.00014 -0.00016 -0.00014 0.00004 -0.00005 0.00004 -0.00005 -0.00072 -0.00072 -0.00070 0.00028 0.00026 0.00026 0.00013 0.00015 0.00004 0.00006 0.00078 -0.00029 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 3.91946 4.18105 3.51887 4.46047 2.61078 2.66189 2.05006 2.67178 2.05333 2.67677 2.71282 2.72645 2.56170 2.05280 2.50752 2.57719 2.05288 2.67531 2.57021 2.71334 2.67137 2.05285 2.05335 2.60928 2.65802 2.04940 2.04756 2.51371 2.32515 2.70107 2.66521 2.66750 2.63298 2.05253 2.63340 2.05268 2.64187 2.05374 2.64158 2.05388 2.05327 2.87066 2.72978 2.82515 2.32576 2.57941 2.05412 2.06275 2.21311 2.05668 2.09294 2.06521 1.92484 2.65915 4.01183 5.71216 2.65861 2.65538 2.62877 2.05399 2.63753 2.04215 2.64233 2.05344 2.63836 2.05377 2.05284 1.36637 2.57942 1.72077 2.19698 1.93995 1.60287 2.07701 2.11759 2.08858 2.08760 2.10972 2.08587 2.04364 2.15666 2.08289 2.08898 2.14209 2.05211 2.11529 2.14067 2.02722 2.11071 2.06811 2.10436 2.08750 2.05888 2.13679 2.08243 2.04797 2.15279 2.11387 2.10447 2.06485 2.08556 2.08708 2.11055 2.07897 2.12034 2.08386 2.11149 2.13975 2.03173 2.00972 2.19734 2.07580 1.93700 2.27045 2.07534 2.11028 2.10255 2.07019 2.10299 2.07922 2.10098 2.10349 2.07799 2.10170 2.10090 2.08713 2.09515 2.09977 2.08752 2.09589 2.08903 2.09694 2.09721 1.68281 1.62173 1.90885 2.02879 2.08664 2.02187 2.09133 2.00413 2.18762 2.01718 1.98944 1.80076 1.98013 1.86057 1.78349 2.00086 1.83620 1.94401 1.90004 1.90999 1.86629 2.00309 2.24080 2.00297 2.95344 2.35038 2.03617 2.15753 2.08939 2.09784 2.08791 2.09742 2.08142 2.09230 2.10946 2.10055 2.08190 2.10074 2.11486 2.07416 2.09416 2.08228 2.10013 2.10076 0.91634 3.22340 3.16202 3.10184 3.13746 -0.03017 3.13931 2.45762 -0.65608 -1.94933 1.22015 0.02906 3.13911 -2.70090 0.40914 1.68336 -1.48978 2.94187 -0.14537 -1.00529 2.19066 1.07124 -2.01600 -1.11371 0.92525 2.99740 -2.52212 -0.48316 1.58899 1.49431 -2.74992 -0.67777 0.00210 -3.13874 -3.14143 0.00092 -3.13904 0.00290 0.00445 -3.13679 -0.00237 3.14120 3.13847 -0.00114 -3.13994 -0.00219 -0.00023 3.13751 3.13730 -0.00061 -0.00227 -3.14018 0.00315 3.13737 -3.13479 -0.00057 3.12106 0.00704 -0.02430 -3.13832 -3.11532 -0.00738 0.02660 3.13454 0.00182 -3.13854 3.13965 -0.00071 -0.00362 3.13585 -3.13750 0.00198 0.02761 -3.13979 -3.12158 -0.00580 0.00116 3.14155 -3.13818 0.00221 -3.13663 0.00218 0.00275 3.14156 -0.00249 -3.13697 3.13627 0.00179 -3.11998 -0.00142 0.01465 3.13322 3.11826 0.00551 -0.04538 3.12506 -3.11906 0.02129 0.00253 -3.14031 3.11870 -0.02508 -0.00298 3.13643 -0.00038 3.14042 -3.14072 0.00008 0.00128 3.14137 -3.13809 0.00200 -0.00136 3.14054 3.14102 -0.00026 0.00091 -3.14099 -3.13917 0.00211 1.85721 -1.29922 0.17360 -2.98283 -2.39126 0.73549 -1.22278 1.11766 3.03692 0.49849 2.83894 -1.52498 3.08496 -0.85777 1.06149 1.28554 -2.91096 -0.89509 -0.62745 1.45924 -2.80808 3.08868 -1.10782 0.90805 0.27596 3.11323 -2.88142 -0.04414 -1.61831 2.53256 0.45051 0.68770 2.84021 -1.38113 -2.91938 0.23722 -0.08209 3.07452 1.14985 -0.27553 -3.13569 0.00165 -0.00849 3.12885 3.13476 -0.00446 0.00862 -3.13061 0.00212 3.14105 -3.13520 0.00373 -0.00248 -3.13846 3.13672 0.00074 0.00404 3.13988 -3.13486 0.00097 -0.00387 -3.13970 3.13205 -0.00378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001627 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.575668e-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 R67 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 24 25 26 26 27 27 28 28 29 29 31 31 33 37 37 37 38 38 39 39 39 40 40 40 42 42 45 47 50 50 51 51 52 52 53 53 55 55 57 22 23 24 37 3 6 16 4 17 5 7 8 23 18 23 10 15 9 22 10 11 19 12 13 14 20 21 22 25 26 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 46 47 48 49 50 61 61 51 52 53 54 55 56 57 58 57 59 60 2.0741 2.2125 1.8621 2.3604 1.3816 1.4086 1.0848 1.4138 1.0866 1.4165 1.4356 1.4428 1.3556 1.0863 1.3269 1.3638 1.0863 1.4157 1.3601 1.4358 1.4136 1.0863 1.0866 1.3808 1.4066 1.0845 1.0835 1.3302 1.2304 1.4293 1.4104 1.4116 1.3933 1.0862 1.3935 1.0862 1.398 1.0868 1.3979 1.0869 1.0865 1.5191 1.4445 1.495 1.2307 1.365 1.087 1.0916 1.1712 1.0883 1.1075 1.0929 1.0186 1.4072 2.123 3.0224 1.4069 1.4052 1.3911 1.0869 1.3957 1.0807 1.3983 1.0866 1.3962 1.0868 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 23 23 24 3 3 6 2 2 4 3 3 5 4 4 8 2 2 18 4 4 10 5 5 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 21 1 1 8 1 1 5 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 38 38 39 37 37 41 37 37 37 43 43 44 37 37 37 46 46 47 38 38 49 39 40 42 42 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 42 42 42 45 47 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 61 23 24 37 24 37 37 6 16 16 4 17 17 5 7 7 8 23 23 18 23 23 10 15 15 9 22 22 10 11 11 9 19 19 12 13 13 14 20 20 21 22 22 8 14 14 5 6 6 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 40 39 40 40 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 50 61 61 51 52 52 53 54 54 55 56 56 57 58 58 57 59 59 55 60 60 47 78.2869 147.7956 98.5908 125.8704 111.1435 91.8463 119.0039 121.3293 119.6667 119.6104 120.8781 119.5115 117.0917 123.5677 119.3405 119.6898 122.7333 117.5766 121.1968 122.6516 116.1516 120.9344 118.4946 120.5707 119.6051 117.9647 122.4288 119.3142 117.3399 123.3458 121.1156 120.5771 118.3073 119.4931 119.5808 120.926 119.1162 121.4868 119.3957 120.9791 122.5988 116.4099 115.1485 125.8982 118.9345 110.9829 130.0863 118.9078 120.9115 120.4657 118.6127 120.4925 119.1304 120.3771 120.5213 119.0602 120.4183 120.373 119.5838 120.0432 120.3077 119.6063 120.0859 119.6924 120.1458 120.1618 96.4104 92.9294 109.3625 116.2402 119.5589 115.8442 119.8242 114.8281 125.3416 115.5768 113.9858 103.1726 113.4532 106.6045 102.1869 114.6415 105.2055 111.3834 108.8655 109.4338 106.9304 114.7691 128.3899 114.761 169.2222 134.6819 116.6632 123.618 119.7133 120.1975 119.6289 120.1732 119.2563 119.8802 120.8633 120.3525 119.2842 120.3632 121.1725 118.8402 119.9865 119.3057 120.3285 120.365 52.5049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A112 A113 A114 1 24 1 24 25 24 25 26 25 2 16 2 -1 -1 -2 184.6836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.1721 177.7242 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 23 23 24 24 37 37 22 22 24 24 37 37 22 22 23 23 37 37 22 22 22 23 23 23 24 24 24 6 6 16 16 3 3 16 16 2 2 17 17 3 3 7 7 3 3 5 5 4 4 23 23 4 4 8 8 2 2 18 18 4 4 15 15 5 5 22 22 5 5 9 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 20 20 13 13 21 21 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 1 1 39 39 40 40 1 1 1 38 38 38 40 40 40 1 1 1 38 38 38 39 39 39 37 37 41 41 37 43 44 37 46 48 38 38 49 49 39 40 42 42 52 52 42 42 51 51 50 50 54 54 50 50 56 56 51 51 58 58 52 52 59 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 40 40 40 42 42 42 42 45 47 50 50 50 50 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 37 37 37 37 37 37 37 37 37 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 23 23 23 23 23 23 23 23 10 10 10 10 9 9 9 9 22 22 22 22 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 42 42 42 42 45 45 45 47 47 47 50 50 50 50 61 61 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 8 14 8 14 8 14 5 6 5 6 5 6 27 28 27 28 27 28 38 39 40 38 39 40 38 39 40 4 17 4 17 18 23 18 23 5 7 5 7 8 23 8 23 10 15 10 15 9 22 9 22 1 6 1 6 1 5 1 5 9 19 9 19 10 11 10 11 1 14 1 14 7 19 7 19 12 13 12 13 14 20 14 20 21 22 21 22 1 8 1 8 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 41 42 41 42 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 49 50 61 61 61 61 61 61 51 52 51 52 47 45 53 54 53 54 55 56 55 56 57 58 57 58 57 59 57 59 55 60 55 60 53 60 53 -1.7308 179.8706 140.7997 -37.5989 -111.6829 69.9185 1.6657 179.8651 -154.7507 23.4487 96.4487 -85.352 168.5774 -8.3101 -57.5885 125.524 61.3832 -115.5043 -63.8175 53.0062 171.7339 -144.5114 -27.6876 91.04 85.6192 -157.557 -38.8294 0.1186 -179.8377 -179.9923 0.0514 -179.8503 0.167 0.2587 -179.724 -0.1365 179.978 179.8203 -0.0651 -179.9009 -0.1218 -0.0104 179.7687 179.7515 -0.0371 -0.1316 -179.9201 0.1778 179.7545 -179.6125 -0.0358 178.8252 0.3988 -1.3914 -179.8177 -178.5004 -0.4209 1.5161 179.5955 0.1037 -179.8253 179.8879 -0.0411 -0.2064 179.6713 -179.7634 0.1143 1.5855 -179.8967 -178.8505 -0.3327 0.0672 179.9978 -179.8027 0.1278 -179.7155 0.1243 0.1568 179.9966 -0.1431 -179.7342 179.6943 0.1033 -178.7594 -0.0803 0.8403 179.5194 178.6591 0.3154 -2.6053 179.051 -178.7107 1.2197 0.1415 -179.9282 178.69 -1.436 -0.1674 179.7066 -0.0207 179.9341 -179.9502 0.0046 0.0727 179.9862 -179.7996 0.1139 -0.0769 179.9396 179.9685 -0.015 0.0509 -179.9656 -179.8621 0.1213 106.4165 -74.4335 9.9446 -170.9055 -137.015 42.135 -70.0626 64.0361 174.0001 28.5565 162.6552 -87.3808 176.7552 -49.1461 60.8179 73.6554 -166.7852 -51.2853 -35.9385 83.6209 -160.8792 176.9764 -63.4642 52.0357 15.8087 178.3779 -165.0953 -2.5261 -92.6809 145.1465 25.8523 39.3867 162.7171 -79.1478 -167.276 13.5831 -4.7057 176.1534 65.8369 -15.7705 -179.6622 0.0949 -0.4859 179.2712 179.6089 -0.2553 0.4928 -179.3713 0.1211 179.9688 -179.6346 0.2131 -0.1414 -179.8203 179.7214 0.0425 0.2315 179.9012 -179.6145 0.0552 -0.2217 -179.8912 179.4536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 2 3 4 5 6 7 8 9 10 11 13 14 24 25 26 27 28 29 31 33 37 38 39 40 50 51 52 53 55 57 22 23 42 41 12 15 16 17 18 19 20 21 30 32 34 35 36 43 44 45 46 47 48 49 54 56 58 59 60 6-31G* 1 61 SDD 1 29 19 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 30.2200000 13.1900000 355.77015800 70.86535700 0.00000000 0.00000000 P - F 2 2 33.1300000 13.2200000 233.89197600 53.94729900 0.00000000 0.00000000 D - F 2 2 38.4200000 13.2600000 -31.27216500 -2.74110400 0.00000000 0.00000000 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 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 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 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 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 7 No pseudopotential on this center. 23 7 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 7 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 35 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 5.0218000 2.5109000 61.51372100 9.02149300 0.00000000 0.00000000 P - G 2 2 4.2814000 2.1407000 53.87586400 4.62940200 0.00000000 0.00000000 D - G 2 2 2.8800000 1.4400000 20.84967700 2.96544400 0.00000000 0.00000000 F - G 2 2.7207000 -8.16149300 0.00000000 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 61 61 61 1.00e+00 60 T Grimme-D3 -0.0792996438 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561.7904999999996 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AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;13;14;24;25;26;27;28;29;31;33;37;38;39;40;50;51;52;53;55;57;61;1;22;23;42;41;12;15;16;17;18;19;20;21;30;32;34;35;36;43;44;45;46;47;48;49;54;56;58;59;60/rA:61nCuC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0O0N0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6596,-1.1511,-.8239;-1.1571,-3.5964,.7156;-1.3721,-3.5353,2.0789;-2.4792,-2.8124,2.5798;-3.3179,-2.1778,1.631;-2.0498,-2.931,-.1472;-2.7828,-2.6937,3.9778;-4.4626,-1.4233,2.0806;-4.733,-1.3222,3.4666;-3.8633,-1.9779,4.4022;-5.8625,-.5656,3.8542;-6.0999,-.461,4.9093;-6.6463,.0328,2.8877;-6.3002,-.122,1.5333;-2.1297,-3.1847,4.6936;-.3167,-4.1431,.301;-.7012,-4.035,2.7722;-1.9159,-2.9575,-1.2249;-4.0861,-1.8895,5.4618;-7.5171,.6235,3.1505;-6.8824,.3508,.7513;-5.2411,-.8242,1.14;-3.0931,-2.241,.2957;-5.1699,-1.4781,-2.5846;-5.5996,-1.6476,-3.725;-6.1222,-1.8276,-5.0432;-5.2758,-1.7832,-6.1705;-7.5048,-2.0297,-5.2435;-5.7984,-1.9332,-7.4533;-4.2103,-1.6293,-6.0259;-8.0192,-2.1783,-6.5301;-8.1627,-2.0699,-4.3801;-7.1699,-2.1303,-7.6393;-5.1328,-1.8955,-8.3116;-9.0862,-2.3334,-6.6671;-7.5736,-2.2458,-8.6414;-3.9592,1.04,-1.3535;-5.3204,1.6957,-1.1969;-3.0791,1.1144,-.2105;-3.2914,1.0372,-2.6911;-5.55,2.4029,-.2161;-6.198,1.444,-2.2116;-3.5706,1.1716,.7573;-2.255,.3991,-.2376;-2.5258,2.1349,-.3657;-3.9686,.9285,-3.5361;-2.7825,2.0182,-2.7638;-2.5144,.2707,-2.7469;-5.9422,.6628,-2.8131;-7.5308,1.8761,-2.3416;-8.3011,1.2553,-3.3419;-8.1023,2.8854,-1.5484;-9.6259,1.631,-3.539;-7.8541,.4831,-3.9626;-9.4331,3.2486,-1.7609;-7.5101,3.3712,-.7861;-10.2024,2.6294,-2.7478;-10.207,1.1421,-4.3162;-9.8674,4.0321,-1.1455;-11.2365,2.9236,-2.9031;-1.2474,3.7643,-.8327; 0.0928003 0.0591513 0.0545444 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 589 589 589 589 589 MxSgAt= 61 MxSgA2= 61. 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 587 588 588 588 MxSgAt= 61 MxSgA2= 61. 1 -4.11621814e+00 -8.02273586e+00 5.16929582e+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 29 6 6 6 6 6 6 6 6 6 6 1 6 6 1 1 1 1 1 1 1 7 7 6 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 8 7 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 35 0.001172823 0.002444932 -0.000277123 -0.000184040 -0.000506027 0.000224682 -0.000006356 0.000240889 -0.000080947 -0.000031493 -0.000467251 0.000248730 0.001103775 -0.001674342 -0.002147559 -0.000694615 0.000895115 0.001443013 -0.000102015 -0.000049026 0.000022067 -0.000995230 0.002589085 0.000177211 0.000002655 0.000126108 0.000434846 0.000038940 -0.000047040 -0.000131461 -0.000056098 0.000036649 -0.000193750 -0.000021283 -0.000040319 0.000134545 0.000093637 -0.000300347 0.000631670 0.000711219 -0.001082676 -0.000250701 0.000022124 -0.000152129 0.000130720 0.000135825 -0.000153713 0.000026640 0.000059367 -0.000069073 0.000129170 0.000057820 0.000539039 -0.000156397 -0.000001069 -0.000009564 0.000178905 0.000017879 0.000103144 0.000089377 0.000334752 0.000035346 -0.000509624 -0.002215893 -0.001098969 0.002625286 0.002178439 -0.002772998 0.002791986 -0.003252705 -0.004357101 -0.001676845 -0.000845894 -0.002663093 -0.001808766 0.000782238 0.001362850 0.001017734 -0.000228191 -0.000329651 -0.000554288 0.000181557 -0.000023157 -0.000892438 -0.000239783 -0.000329202 0.000094068 -0.000214620 0.000114089 0.000307972 0.000202441 0.000067915 -0.000169020 0.000082286 0.000161138 0.000142189 -0.000091158 -0.000171925 -0.000381980 0.000080308 0.000081336 -0.000132170 -0.000243707 -0.000164363 -0.000101145 -0.000105339 -0.000060193 -0.000233556 0.007247959 0.013691362 -0.006040787 0.007369817 0.001253213 0.001870054 -0.010063433 -0.015572653 0.004747621 -0.013316220 -0.014948726 0.004675598 -0.003621576 -0.000326970 0.000259157 -0.005435354 -0.000698825 -0.001391448 -0.001760648 -0.001135169 0.001508332 -0.000598660 0.003434192 -0.000371988 0.001869775 0.001680036 -0.004978788 -0.002978267 -0.001604401 0.000243538 0.000871084 -0.001288051 0.002057463 -0.002329355 0.002944066 0.000115093 0.000977112 0.000166252 0.000101454 0.003601335 -0.000587012 -0.000158134 -0.000726549 -0.000017573 -0.000014773 -0.000707832 0.000170149 0.000151797 0.000136954 0.000262300 0.000198933 0.000050535 0.000113993 -0.000008408 0.000086575 -0.000340253 -0.000221082 0.000480718 -0.000226041 -0.000173015 -0.000374146 0.000027506 0.000006703 -0.000111964 -0.000117075 -0.000141397 -0.000051203 0.000174435 0.000063510 -0.000252073 0.000009215 -0.000016620 0.021906821 0.020660553 -0.003635854 0.021906821 0.003546944 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Closed 1 1 1 -1608.56232728997 -1608.56232756104 -0.000000271069 -1608.56232755267 0.000000008366 -1608.56232756555 -0.000000012876 -1608.56232756687 -0.000000001317 -1608.56232756713 -0.000000000268 -1608.56232756722 -0.000000000081 -1608.56232757 7 1.522390130133e+03 -1.159227389835e+04 4.541493178867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1148392 IEndB= 1148392 NGot= 805306368 MDV= 804547327 LenX= 804547327 LenY= 804174617 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT131994.600S 2026-06-25T18:03:37.000 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 Cu C C C C C C C C C C H C C H H H H H H H N N C C C C C C H C H C H H H C C C C O N H H H H H H H C C C C H C H C H H H Br -0.001536 -0.157234 -0.151137 0.150897 0.242545 0.048303 -0.191941 0.251634 0.146055 -0.186894 -0.150770 0.185630 -0.155565 0.027730 0.171703 0.185188 0.184153 0.214242 0.172038 0.188749 0.230761 -0.491676 -0.464653 -0.038331 -0.074682 0.015342 -0.151707 -0.162801 -0.143072 0.166521 -0.142725 0.150894 -0.134204 0.151211 0.145125 0.146267 0.025539 0.598503 -0.474675 -0.464685 -0.477754 -0.661646 0.184669 0.213593 0.230322 0.162255 0.208689 0.210954 0.378456 0.327697 -0.210781 -0.174259 -0.145399 0.157925 -0.155017 0.180756 -0.136574 0.146050 0.147043 0.141581 -0.789300 0.00000 -10.26296 -10.25739 -10.25534 -10.25158 -10.25017 -10.23358 -10.23141 -10.23090 -10.22885 -10.22811 -10.21778 -10.21738 -10.21711 -10.21651 -10.20575 -10.18526 -10.18513 -10.18482 -10.18451 -10.18439 -10.18412 -10.18395 -10.18356 -10.18351 -10.18124 -10.18068 -10.17994 -10.16030 -10.15208 -4.53297 -2.83197 -2.83099 -2.81575 -1.04992 -0.99652 -0.97058 -0.94847 -0.87697 -0.85525 -0.84910 -0.83586 -0.83051 -0.82650 -0.77655 -0.77321 -0.77011 -0.74832 -0.74518 -0.74383 -0.70821 -0.70172 -0.68498 -0.68177 -0.67443 -0.66397 -0.65900 -0.63131 -0.61947 -0.61087 -0.60265 -0.59575 -0.58207 -0.56629 -0.55952 -0.54170 -0.53451 -0.53046 -0.51162 -0.51114 -0.49597 -0.49503 -0.48740 -0.47855 -0.47160 -0.46258 -0.46002 -0.45096 -0.44965 -0.44872 -0.44485 -0.44032 -0.43486 -0.43366 -0.43212 -0.43134 -0.42816 -0.41957 -0.41800 -0.41528 -0.41333 -0.39763 -0.39064 -0.38986 -0.38642 -0.37954 -0.37573 -0.37384 -0.36831 -0.36617 -0.36067 -0.35337 -0.34504 -0.34391 -0.33879 -0.33590 -0.32701 -0.32655 -0.31105 -0.30709 -0.29053 -0.28892 -0.28581 -0.27199 -0.26926 -0.26827 -0.25854 -0.25290 -0.25180 -0.24935 -0.23402 -0.21992 -0.21378 -0.21107 -0.21031 -0.20880 -0.12495 -0.08416 -0.07964 -0.03534 -0.02351 -0.00771 -0.00744 -0.00519 -0.00218 -0.00087 0.02280 0.03962 0.04580 0.04890 0.05043 0.06864 0.07506 0.07985 0.08134 0.08649 0.08848 0.09647 0.10419 0.10677 0.10819 0.10860 0.11689 0.12336 0.14142 0.14268 0.14509 0.15189 0.15934 0.16053 0.16228 0.16742 0.16823 0.17113 0.17450 0.18260 0.18298 0.18498 0.18801 0.18883 0.19715 0.19824 0.20108 0.20377 0.20900 0.21363 0.21477 0.21923 0.22329 0.22963 0.23650 0.24269 0.25110 0.25596 0.26158 0.26367 0.26775 0.27575 0.28324 0.28680 0.29249 0.29987 0.30619 0.30663 0.30810 0.31551 0.32537 0.33153 0.33341 0.34010 0.34753 0.35094 0.35883 0.36453 0.37536 0.38713 0.39464 0.40984 0.42235 0.42894 0.43723 0.46051 0.46985 0.47834 0.49036 0.49667 0.49996 0.50148 0.50694 0.51272 0.51671 0.52257 0.52480 0.52717 0.53243 0.53667 0.54026 0.54493 0.54577 0.54627 0.54921 0.55591 0.55736 0.56004 0.56225 0.56793 0.57156 0.57359 0.57467 0.58026 0.58301 0.58675 0.58877 0.58957 0.59803 0.59889 0.59958 0.60396 0.60734 0.60954 0.61069 0.61488 0.61847 0.62094 0.62369 0.62513 0.62627 0.63147 0.63283 0.63638 0.63953 0.64648 0.65245 0.65764 0.66106 0.66663 0.67187 0.67662 0.67993 0.69849 0.70208 0.71193 0.71496 0.72266 0.73957 0.74667 0.75505 0.76402 0.77125 0.77836 0.78622 0.79387 0.79491 0.80279 0.80664 0.80904 0.81640 0.82591 0.82859 0.83153 0.83519 0.83969 0.84129 0.84328 0.84506 0.85247 0.85318 0.85978 0.86705 0.86946 0.87732 0.87949 0.88106 0.89043 0.89797 0.89886 0.90467 0.90588 0.91171 0.92076 0.92847 0.93235 0.93546 0.94029 0.94582 0.94857 0.95271 0.95357 0.96292 0.96989 0.97125 0.97923 0.98481 0.98753 0.99323 1.00081 1.00873 1.02202 1.02630 1.03271 1.03712 1.05110 1.05887 1.06393 1.06998 1.08046 1.09130 1.09286 1.10230 1.10598 1.10989 1.12440 1.13594 1.13958 1.14226 1.15302 1.15672 1.16570 1.17038 1.17900 1.17935 1.19018 1.19400 1.20109 1.21285 1.21713 1.22946 1.23617 1.24353 1.24578 1.25374 1.25448 1.26983 1.27282 1.28624 1.29233 1.29875 1.31956 1.32325 1.34089 1.34678 1.35341 1.36066 1.37032 1.38535 1.39835 1.40496 1.41862 1.42180 1.42840 1.43188 1.43628 1.43869 1.44146 1.44341 1.45253 1.46196 1.46310 1.47041 1.47515 1.48138 1.48265 1.48959 1.49340 1.49678 1.49926 1.51042 1.51214 1.51260 1.51413 1.52803 1.54601 1.58004 1.59284 1.60431 1.60849 1.61978 1.63296 1.64787 1.66557 1.69025 1.70296 1.71401 1.72212 1.73725 1.74412 1.75285 1.77194 1.77667 1.78697 1.80110 1.80692 1.81267 1.81749 1.82570 1.82724 1.82965 1.83613 1.84211 1.84412 1.86097 1.87456 1.88814 1.89234 1.89540 1.90799 1.91255 1.92223 1.92776 1.93226 1.93636 1.94429 1.94925 1.95599 1.95882 1.96552 1.97447 1.97896 1.98015 1.98356 1.99012 1.99576 2.01795 2.02415 2.02910 2.04165 2.05107 2.05880 2.06353 2.07645 2.08058 2.08815 2.09860 2.11063 2.13052 2.13431 2.14524 2.14739 2.15056 2.15134 2.15523 2.16478 2.16800 2.17416 2.17797 2.18248 2.19457 2.19921 2.19975 2.21762 2.22251 2.23685 2.25234 2.25647 2.26482 2.26961 2.27311 2.28076 2.28366 2.29565 2.30332 2.30710 2.30845 2.31141 2.31670 2.32362 2.34168 2.35676 2.37284 2.37814 2.38931 2.39657 2.44557 2.46885 2.48345 2.50958 2.51265 2.52037 2.55081 2.56023 2.58517 2.59173 2.59289 2.59590 2.60193 2.60591 2.61319 2.61582 2.62426 2.63275 2.64878 2.65232 2.65483 2.68316 2.69058 2.70037 2.70220 2.71612 2.72759 2.72859 2.73488 2.73947 2.74278 2.74699 2.76281 2.78908 2.80040 2.80472 2.81729 2.83217 2.84815 2.85488 2.86244 2.87123 2.87831 2.90380 2.92134 2.98498 2.99204 2.99891 3.01325 3.06285 3.09272 3.11659 3.15669 3.19887 3.31126 3.32518 3.34670 3.40969 3.43174 3.48915 3.52216 3.66113 5.19921 57.53467 57.62926 57.72239 78.49748 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 Cu C C C C C C C C C C H C C H H H H H H H N N C C C C C C H C H C H H H C C C C O N H H H H H H H C C C C H C H C H H H Br -0.077636 -0.152063 -0.156404 0.152165 0.223690 0.028079 -0.188570 0.235947 0.153564 -0.191597 -0.155654 0.181475 -0.150875 0.051961 0.168213 0.179166 0.179801 0.202223 0.168742 0.183410 0.206643 -0.483984 -0.446175 0.033233 -0.168966 0.012288 -0.154497 -0.156670 -0.142458 0.152791 -0.146402 0.155664 -0.135708 0.146147 0.144597 0.144511 0.069791 0.582239 -0.471197 -0.500199 -0.468437 -0.666200 0.223204 0.221312 0.164065 0.189616 0.228372 0.207381 0.371754 0.318416 -0.206389 -0.174313 -0.150489 0.165777 -0.155403 0.182511 -0.135420 0.146378 0.147017 0.142336 -0.628774 0.00000 -2.28360139e+00 -5.67300825e+00 2.80783883e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8043 -14.4193 7.1368 17.1039 -165.4912 -259.3984 -174.5624 7.6159 -20.6937 -6.3928 34.3261 -59.5810 25.2549 7.6159 -20.6937 -6.3928 2796.1573 -59.2914 720.6044 1220.0166 105.7559 278.2201 859.3014 -36.1561 337.2602 12.5448 -36489.7093 -7387.4738 -12608.0180 -711.0695 -5299.0948 108.4065 176.5400 -5549.4335 349.7022 -8394.7357 -7660.8549 -3659.6739 161.3803 -2230.9173 374.6058 0 -1608.5623276 7.36E-9 4.881E-6 25.5206103,-44.2970361,18.7764258,5.6622295,-15.3852642,-4.7528576 C01 [X(C30H25Br1Cu1N3O1)] -2.2836014 -5.6730083 2.8078388 0.000011536 -0.000013749 0.000005744 0.000004850 0.000007672 -0.000004739 0.000005028 0.000004461 0.000000811 0.000003045 0.000001771 -0.000004242 0.000003521 -0.000001781 0.000000098 0.000008103 -0.000001214 -0.000001873 0.000002125 -0.000000003 -0.000000713 -0.000001260 -0.000001477 -0.000004879 0.000000269 -0.000004321 -0.000000052 0.000001132 -0.000004246 -0.000000103 0.000000139 -0.000008107 -0.000000189 -0.000002122 -0.000008484 -0.000000362 -0.000002658 -0.000005382 -0.000002769 -0.000000542 -0.000002385 -0.000000726 0.000004047 -0.000001371 -0.000002989 0.000006449 0.000007337 -0.000002671 0.000005814 0.000003776 -0.000003495 0.000004568 0.000007270 -0.000002731 0.000001192 -0.000005921 -0.000001561 -0.000003319 -0.000009928 0.000001088 -0.000002540 -0.000005988 0.000000656 0.000001258 0.000002156 -0.000000469 0.000002728 0.000008953 -0.000002117 0.000004808 0.000008744 -0.000001300 0.000003164 0.000002334 -0.000000361 -0.000000460 0.000004870 -0.000002135 0.000005984 0.000005207 -0.000000750 0.000004905 -0.000000294 -0.000003294 0.000004576 0.000006737 -0.000002705 0.000004030 0.000007688 -0.000000970 0.000005294 0.000001062 -0.000002506 0.000004309 -0.000001733 -0.000002635 0.000006050 0.000004666 -0.000002598 0.000005290 0.000008753 -0.000001658 0.000005522 -0.000000829 -0.000003736 0.000005636 0.000004199 -0.000002821 -0.000011267 -0.000002527 0.000001955 -0.000003608 0.000011475 0.000006660 -0.000003732 0.000011724 -0.000003144 -0.000005676 0.000007762 0.000009305 -0.000006606 -0.000006378 -0.000001907 -0.000006459 -0.000000544 -0.000000913 -0.000005741 -0.000001300 0.000002506 0.000001388 0.000005307 0.000002427 -0.000004464 -0.000005497 0.000007845 -0.000001708 0.000006571 0.000002151 -0.000006926 0.000002592 -0.000005170 0.000000206 0.000006647 0.000001458 -0.000000153 -0.000001564 -0.000000279 -0.000001902 -0.000004104 0.000002006 -0.000004088 -0.000002298 0.000000551 -0.000007808 -0.000005735 0.000003910 -0.000002818 -0.000005810 0.000001352 0.000000044 -0.000001997 0.000000646 -0.000006107 -0.000007506 0.000003247 -0.000006229 -0.000004185 0.000003339 -0.000005486 -0.000007300 0.000001440 -0.000001772 -0.000005708 0.000000095 -0.000008563 -0.000008902 0.000003795 -0.000005629 -0.000009337 0.000002290 -0.000007367 0.000008171 0.000010183 561.7904999999996 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;13;14;24;25;26;27;28;29;31;33;37;38;39;40;50;51;52;53;55;57;61;1;22;23;42;41;12;15;16;17;18;19;20;21;30;32;34;35;36;43;44;45;46;47;48;49;54;56;58;59;60/rA:61nCuC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0O0N0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6596,-1.1511,-.8239;-1.1571,-3.5964,.7156;-1.3721,-3.5353,2.0789;-2.4792,-2.8124,2.5798;-3.3179,-2.1778,1.631;-2.0498,-2.9309,-.1472;-2.7828,-2.6937,3.9778;-4.4626,-1.4233,2.0806;-4.733,-1.3222,3.4666;-3.8633,-1.9779,4.4022;-5.8625,-.5656,3.8542;-6.0999,-.461,4.9093;-6.6463,.0328,2.8877;-6.3002,-.122,1.5333;-2.1297,-3.1847,4.6936;-.3167,-4.1431,.301;-.7012,-4.035,2.7722;-1.9159,-2.9575,-1.2249;-4.0861,-1.8895,5.4618;-7.5171,.6235,3.1505;-6.8824,.3508,.7513;-5.2411,-.8242,1.14;-3.0931,-2.241,.2957;-5.1699,-1.4781,-2.5846;-5.5996,-1.6476,-3.725;-6.1222,-1.8276,-5.0432;-5.2758,-1.7832,-6.1705;-7.5048,-2.0297,-5.2435;-5.7984,-1.9332,-7.4533;-4.2103,-1.6293,-6.0259;-8.0192,-2.1783,-6.5301;-8.1627,-2.0699,-4.3801;-7.1699,-2.1303,-7.6393;-5.1328,-1.8955,-8.3116;-9.0862,-2.3334,-6.6671;-7.5736,-2.2458,-8.6414;-3.9592,1.04,-1.3535;-5.3204,1.6957,-1.1969;-3.0791,1.1144,-.2105;-3.2914,1.0372,-2.6911;-5.55,2.4029,-.2161;-6.198,1.444,-2.2116;-3.5706,1.1716,.7573;-2.255,.3991,-.2376;-2.5258,2.1349,-.3657;-3.9686,.9285,-3.5361;-2.7825,2.0182,-2.7638;-2.5144,.2707,-2.7469;-5.9422,.6628,-2.8131;-7.5308,1.8761,-2.3416;-8.3011,1.2553,-3.3419;-8.1023,2.8854,-1.5484;-9.6259,1.631,-3.539;-7.8541,.4831,-3.9626;-9.4331,3.2486,-1.7609;-7.5101,3.3712,-.7861;-10.2024,2.6294,-2.7478;-10.207,1.1421,-4.3162;-9.8674,4.0321,-1.1455;-11.2365,2.9236,-2.9031;-1.2474,3.7643,-.8326; Gaussian 09 GINC-G9NODER25 ROOT Title ES64L-G09RevD.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas 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 0 561.7904999999996 AuxInfo=1/0/N:2;3;4;5;6;7;8;9;10;11;13;14;24;25;26;27;28;29;31;33;37;38;39;40;50;51;52;53;55;57;61;1;22;23;42;41;12;15;16;17;18;19;20;21;30;32;34;35;36;43;44;45;46;47;48;49;54;56;58;59;60/rA:61nCuC0C0C0C0C0C0C0C0C0C0H0C0C0H0H0H0H0H0H0H0N0N0C0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0O0N0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Br0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6596,-1.1511,-.8239;-1.1571,-3.5964,.7156;-1.3721,-3.5353,2.0789;-2.4792,-2.8124,2.5798;-3.3179,-2.1778,1.631;-2.0498,-2.931,-.1472;-2.7828,-2.6937,3.9778;-4.4626,-1.4233,2.0806;-4.733,-1.3222,3.4666;-3.8633,-1.9779,4.4022;-5.8625,-.5656,3.8542;-6.0999,-.461,4.9093;-6.6463,.0328,2.8877;-6.3002,-.122,1.5333;-2.1297,-3.1847,4.6936;-.3167,-4.1431,.301;-.7012,-4.035,2.7722;-1.9159,-2.9575,-1.2249;-4.0861,-1.8895,5.4618;-7.5171,.6235,3.1505;-6.8824,.3508,.7513;-5.2411,-.8242,1.14;-3.0931,-2.241,.2957;-5.1699,-1.4781,-2.5846;-5.5996,-1.6476,-3.725;-6.1222,-1.8276,-5.0432;-5.2758,-1.7832,-6.1705;-7.5048,-2.0297,-5.2435;-5.7984,-1.9332,-7.4533;-4.2103,-1.6293,-6.0259;-8.0192,-2.1783,-6.5301;-8.1627,-2.0699,-4.3801;-7.1699,-2.1303,-7.6393;-5.1328,-1.8955,-8.3116;-9.0862,-2.3334,-6.6671;-7.5736,-2.2458,-8.6414;-3.9592,1.04,-1.3535;-5.3204,1.6957,-1.1969;-3.0791,1.1144,-.2105;-3.2914,1.0372,-2.6911;-5.55,2.4029,-.2161;-6.198,1.444,-2.2116;-3.5706,1.1716,.7573;-2.255,.3991,-.2376;-2.5258,2.1349,-.3657;-3.9686,.9285,-3.5361;-2.7825,2.0182,-2.7638;-2.5144,.2707,-2.7469;-5.9422,.6628,-2.8131;-7.5308,1.8761,-2.3416;-8.3011,1.2553,-3.3419;-8.1023,2.8854,-1.5484;-9.6259,1.631,-3.539;-7.8541,.4831,-3.9626;-9.4331,3.2486,-1.7609;-7.5101,3.3712,-.7861;-10.2024,2.6294,-2.7478;-10.207,1.1421,-4.3162;-9.8674,4.0321,-1.1455;-11.2365,2.9236,-2.9031;-1.2474,3.7643,-.8327; Title 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 63 12 12 12 12 12 12 12 12 12 12 1 12 12 1 1 1 1 1 1 1 14 14 12 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 16 14 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 79 62.9295992 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 78.9183361 3 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 0 2 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 -17.6900000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Structure from the checkpoint file: "/scratch/3579122.1.iqtc09bis.q/Gau-94637.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 R67 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 24 25 26 26 27 27 28 28 29 29 31 31 33 37 37 37 38 38 39 39 39 40 40 40 42 42 45 47 50 50 51 51 52 52 53 53 55 55 57 22 23 24 37 3 6 16 4 17 5 7 8 23 18 23 10 15 9 22 10 11 19 12 13 14 20 21 22 25 26 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 46 47 48 49 50 61 61 51 52 53 54 55 56 57 58 57 59 60 2.0741 2.2125 1.8621 2.3604 1.3816 1.4086 1.0848 1.4138 1.0866 1.4165 1.4356 1.4428 1.3556 1.0863 1.3269 1.3638 1.0863 1.4157 1.3601 1.4358 1.4136 1.0863 1.0866 1.3808 1.4066 1.0845 1.0835 1.3302 1.2304 1.4293 1.4104 1.4116 1.3933 1.0862 1.3935 1.0862 1.398 1.0868 1.3979 1.0869 1.0865 1.5191 1.4445 1.495 1.2307 1.365 1.087 1.0916 1.1712 1.0883 1.1075 1.0929 1.0186 1.4072 2.123 3.0224 1.4069 1.4052 1.3911 1.0869 1.3957 1.0807 1.3983 1.0866 1.3962 1.0868 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 22 22 23 23 24 3 3 6 2 2 4 3 3 5 4 4 8 2 2 18 4 4 10 5 5 9 8 8 10 7 7 9 9 9 12 11 11 14 13 13 21 1 1 8 1 1 5 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 1 1 1 38 38 39 37 37 41 37 37 37 43 43 44 37 37 37 46 46 47 38 38 49 39 40 42 42 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 22 22 22 23 23 23 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 37 37 37 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 42 42 42 45 47 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 61 23 24 37 24 37 37 6 16 16 4 17 17 5 7 7 8 23 23 18 23 23 10 15 15 9 22 22 10 11 11 9 19 19 12 13 13 14 20 20 21 22 22 8 14 14 5 6 6 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 40 39 40 40 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 50 61 61 51 52 52 53 54 54 55 56 56 57 58 58 57 59 59 55 60 60 47 78.2869 147.7956 98.5908 125.8704 111.1435 91.8463 119.0039 121.3293 119.6667 119.6104 120.8781 119.5115 117.0917 123.5677 119.3405 119.6898 122.7333 117.5766 121.1968 122.6516 116.1516 120.9344 118.4946 120.5707 119.6051 117.9647 122.4288 119.3142 117.3399 123.3458 121.1156 120.5771 118.3073 119.4931 119.5808 120.926 119.1162 121.4868 119.3957 120.9791 122.5988 116.4099 115.1485 125.8982 118.9345 110.9829 130.0863 118.9078 120.9115 120.4657 118.6127 120.4925 119.1304 120.3771 120.5213 119.0602 120.4183 120.373 119.5838 120.0432 120.3077 119.6063 120.0859 119.6924 120.1458 120.1618 96.4104 92.9294 109.3625 116.2402 119.5589 115.8442 119.8242 114.8281 125.3416 115.5768 113.9858 103.1726 113.4532 106.6045 102.1869 114.6415 105.2055 111.3834 108.8655 109.4338 106.9304 114.7691 128.3899 114.761 169.2222 134.6819 116.6632 123.618 119.7133 120.1975 119.6289 120.1732 119.2563 119.8802 120.8633 120.3525 119.2842 120.3632 121.1725 118.8402 119.9865 119.3057 120.3285 120.365 52.5049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A112 A113 A114 A115 1 24 1 24 24 25 24 25 25 26 25 26 2 16 2 16 -1 -1 -2 -2 184.6836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1721 177.7242 179.7556 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 23 23 24 24 37 37 22 22 24 24 37 37 22 22 23 23 37 37 22 22 22 23 23 23 24 24 24 6 6 16 16 3 3 16 16 2 2 17 17 3 3 7 7 3 3 5 5 4 4 23 23 4 4 8 8 2 2 18 18 4 4 15 15 5 5 22 22 5 5 9 9 8 8 11 11 8 8 10 10 9 9 12 12 11 11 20 20 13 13 21 21 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 1 1 39 39 40 40 1 1 1 38 38 38 40 40 40 1 1 1 38 38 38 39 39 39 37 37 41 41 37 43 44 37 46 48 38 38 49 49 39 40 42 42 52 52 42 42 51 51 50 50 54 54 50 50 56 56 51 51 58 58 52 52 59 59 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 40 40 40 42 42 42 42 45 47 50 50 50 50 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 37 37 37 37 37 37 37 37 37 3 3 3 3 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 23 23 23 23 23 23 23 23 10 10 10 10 9 9 9 9 22 22 22 22 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 38 38 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 42 42 42 42 45 45 45 47 47 47 50 50 50 50 61 61 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 8 14 8 14 8 14 5 6 5 6 5 6 27 28 27 28 27 28 38 39 40 38 39 40 38 39 40 4 17 4 17 18 23 18 23 5 7 5 7 8 23 8 23 10 15 10 15 9 22 9 22 1 6 1 6 1 5 1 5 9 19 9 19 10 11 10 11 1 14 1 14 7 19 7 19 12 13 12 13 14 20 14 20 21 22 21 22 1 8 1 8 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 41 42 41 42 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 49 50 61 61 61 61 61 61 51 52 51 52 47 45 53 54 53 54 55 56 55 56 57 58 57 58 57 59 57 59 55 60 55 60 53 60 53 60 -1.7308 179.8706 140.7997 -37.5989 -111.6829 69.9185 1.6657 179.8651 -154.7507 23.4487 96.4487 -85.352 168.5774 -8.3101 -57.5885 125.524 61.3832 -115.5043 -63.8175 53.0062 171.7339 -144.5114 -27.6876 91.04 85.6192 -157.557 -38.8294 0.1186 -179.8377 -179.9923 0.0514 -179.8503 0.167 0.2587 -179.724 -0.1365 179.978 179.8203 -0.0651 -179.9009 -0.1218 -0.0104 179.7687 179.7515 -0.0371 -0.1316 -179.9201 0.1778 179.7545 -179.6125 -0.0358 178.8252 0.3988 -1.3914 -179.8177 -178.5004 -0.4209 1.5161 179.5955 0.1037 -179.8253 179.8879 -0.0411 -0.2064 179.6713 -179.7634 0.1143 1.5855 -179.8967 -178.8505 -0.3327 0.0672 179.9978 -179.8027 0.1278 -179.7155 0.1243 0.1568 179.9966 -0.1431 -179.7342 179.6943 0.1033 -178.7594 -0.0803 0.8403 179.5194 178.6591 0.3154 -2.6053 179.051 -178.7107 1.2197 0.1415 -179.9282 178.69 -1.436 -0.1674 179.7066 -0.0207 179.9341 -179.9502 0.0046 0.0727 179.9862 -179.7996 0.1139 -0.0769 179.9396 179.9685 -0.015 0.0509 -179.9656 -179.8621 0.1213 106.4165 -74.4335 9.9446 -170.9055 -137.015 42.135 -70.0626 64.0361 174.0001 28.5565 162.6552 -87.3808 176.7552 -49.1461 60.8179 73.6554 -166.7852 -51.2853 -35.9385 83.6209 -160.8792 176.9764 -63.4642 52.0357 15.8087 178.3779 -165.0953 -2.5261 -92.6809 145.1465 25.8523 39.3867 162.7171 -79.1478 -167.276 13.5831 -4.7057 176.1534 65.8369 -15.7705 -179.6622 0.0949 -0.4859 179.2712 179.6089 -0.2553 0.4928 -179.3713 0.1211 179.9688 -179.6346 0.2131 -0.1414 -179.8203 179.7214 0.0425 0.2315 179.9012 -179.6145 0.0552 -0.2217 -179.8912 179.4536 -0.216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00025 0.00063 0.00129 0.00214 0.00300 0.00394 0.00459 0.00628 0.00643 0.00722 0.00838 0.00884 0.00911 0.00974 0.01118 0.01240 0.01431 0.01468 0.01568 0.01588 0.01677 0.01696 0.01707 0.01725 0.01740 0.01748 0.01797 0.01887 0.01927 0.02034 0.02067 0.02101 0.02129 0.02175 0.02200 0.02227 0.02313 0.02334 0.02363 0.02424 0.02428 0.02461 0.02480 0.02562 0.02586 0.02599 0.02619 0.02693 0.02724 0.02738 0.02763 0.02789 0.02836 0.02864 0.02921 0.02957 0.03068 0.03251 0.03454 0.03748 0.03828 0.04341 0.04451 0.04754 0.04944 0.05221 0.07081 0.08487 0.08837 0.08872 0.10041 0.10579 0.10985 0.11074 0.11095 0.11198 0.11313 0.11428 0.11613 0.11878 0.11933 0.11966 0.12123 0.12188 0.12443 0.12463 0.12566 0.12582 0.12690 0.12896 0.13007 0.13203 0.13411 0.14072 0.14197 0.14748 0.15931 0.16623 0.17695 0.18898 0.18963 0.19061 0.19348 0.19357 0.19380 0.19451 0.19673 0.20000 0.20086 0.20134 0.20306 0.20505 0.20690 0.21079 0.21463 0.25398 0.27465 0.27616 0.28625 0.29162 0.29498 0.30441 0.30867 0.31343 0.33684 0.34339 0.34839 0.35045 0.35311 0.35378 0.35880 0.35916 0.36033 0.36055 0.36142 0.36151 0.36161 0.36172 0.36268 0.36319 0.36340 0.36402 0.36416 0.36591 0.36683 0.36698 0.36752 0.36864 0.37061 0.37098 0.37846 0.38161 0.38424 0.40033 0.41810 0.41822 0.42140 0.43109 0.43182 0.43860 0.44240 0.44518 0.46190 0.46727 0.47029 0.47445 0.50042 0.50289 0.50799 0.51144 0.52067 0.52301 0.54531 0.55047 0.64181 0.79218 0.96570 Angle between quadratic step and forces= 75.90 degrees. 1 2 0.00070865 0.00000058 0.00000017 0.00000004 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 R67 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 3.91947 4.18103 3.51887 4.46059 2.61077 2.66190 2.05006 2.67178 2.05333 2.67677 2.71282 2.72643 2.56170 2.05280 2.50751 2.57719 2.05288 2.67530 2.57023 2.71334 2.67138 2.05285 2.05335 2.60927 2.65803 2.04940 2.04756 2.51369 2.32515 2.70107 2.66521 2.66750 2.63297 2.05253 2.63340 2.05268 2.64188 2.05374 2.64158 2.05388 2.05327 2.87065 2.72978 2.82515 2.32577 2.57941 2.05412 2.06275 2.21315 2.05668 2.09296 2.06521 1.92483 2.65915 4.01194 5.71144 2.65861 2.65537 2.62877 2.05399 2.63753 2.04215 2.64233 2.05344 2.63835 2.05377 2.05284 1.36636 2.57952 1.72073 2.19685 1.93982 1.60302 2.07701 2.11760 2.08858 2.08759 2.10972 2.08587 2.04363 2.15666 2.08289 2.08898 2.14210 2.05210 2.11528 2.14067 2.02723 2.11070 2.06812 2.10436 2.08750 2.05887 2.13679 2.08242 2.04797 2.15279 2.11387 2.10447 2.06485 2.08555 2.08708 2.11056 2.07897 2.12034 2.08385 2.11148 2.13975 2.03174 2.00972 2.19734 2.07580 1.93702 2.27043 2.07533 2.11030 2.10252 2.07018 2.10299 2.07922 2.10098 2.10349 2.07799 2.10170 2.10091 2.08713 2.09515 2.09977 2.08752 2.09589 2.08903 2.09694 2.09722 1.68268 1.62192 1.90874 2.02877 2.08670 2.02186 2.09133 2.00413 2.18762 2.01720 1.98943 1.80070 1.98013 1.86060 1.78350 2.00087 1.83618 1.94401 1.90006 1.90998 1.86629 2.00310 2.24083 2.00296 2.95348 2.35064 2.03616 2.15754 2.08939 2.09784 2.08792 2.09742 2.08141 2.09230 2.10946 2.10055 2.08190 2.10073 2.11486 2.07415 2.09416 2.08228 2.10013 2.10076 0.91638 3.22334 3.16205 3.10187 3.13733 -0.03021 3.13933 2.45742 -0.65622 -1.94923 1.22031 0.02907 3.13924 -2.70091 0.40926 1.68335 -1.48967 2.94223 -0.14504 -1.00511 2.19081 1.07134 -2.01593 -1.11383 0.92513 2.99732 -2.52220 -0.48324 1.58895 1.49434 -2.74989 -0.67770 0.00207 -3.13876 -3.14146 0.00090 -3.13898 0.00291 0.00452 -3.13678 -0.00238 3.14121 3.13846 -0.00114 -3.13986 -0.00213 -0.00018 3.13756 3.13725 -0.00065 -0.00230 -3.14020 0.00310 3.13731 -3.13483 -0.00063 3.12109 0.00696 -0.02428 -3.13841 -3.11542 -0.00735 0.02646 3.13453 0.00181 -3.13854 3.13964 -0.00072 -0.00360 3.13586 -3.13746 0.00199 0.02767 -3.13979 -3.12153 -0.00581 0.00117 3.14155 -3.13815 0.00223 -3.13663 0.00217 0.00274 3.14153 -0.00250 -3.13695 3.13626 0.00180 -3.11994 -0.00140 0.01467 3.13321 3.11819 0.00551 -0.04547 3.12503 -3.11909 0.02129 0.00247 -3.14034 3.11873 -0.02506 -0.00292 3.13647 -0.00036 3.14044 -3.14072 0.00008 0.00127 3.14135 -3.13809 0.00199 -0.00134 3.14054 3.14104 -0.00026 0.00089 -3.14099 -3.13919 0.00212 1.85732 -1.29911 0.17357 -2.98286 -2.39136 0.73539 -1.22282 1.11764 3.03688 0.49840 2.83887 -1.52508 3.08496 -0.85776 1.06147 1.28553 -2.91095 -0.89510 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-0.00848 3.12886 3.13478 -0.00442 0.00860 -3.13060 0.00212 3.14104 -3.13520 0.00372 -0.00247 -3.13846 3.13671 0.00072 0.00404 3.13987 -3.13486 0.00097 -0.00387 -3.13970 3.13206 -0.00377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.004024 0.000709 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.433913e-08 Grimme-D3 -0.0801623779 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.0928003 0.0591513 0.0545444 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 587 588 588 588 MxSgAt= 61 MxSgA2= 61. 1 Closed 1 1 1 -1608.56232756729 -1608.56232757 1 1.522390166561e+03 -1.159227386930e+04 4.541493113386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1148392 IEndB= 1148392 NGot= 805306368 MDV= 804547327 LenX= 804547327 LenY= 804174617 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 61. Will process 62 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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-07 RMS, and 1.0D-06 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= 805305181 using IRadAn= 1. 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= 960000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 5.76D-12 1.00D-08 XBig12= 1.26D+03 2.29D+01. AX will form 72 AO Fock derivatives at one time. 183 vectors produced by pass 1 Test12= 5.76D-12 1.00D-08 XBig12= 3.01D+02 3.47D+00. 183 vectors produced by pass 2 Test12= 5.76D-12 1.00D-08 XBig12= 4.86D+00 2.86D-01. 183 vectors produced by pass 3 Test12= 5.76D-12 1.00D-08 XBig12= 2.35D-02 1.41D-02. 181 vectors produced by pass 4 Test12= 5.76D-12 1.00D-08 XBig12= 5.38D-05 5.71D-04. 83 vectors produced by pass 5 Test12= 5.76D-12 1.00D-08 XBig12= 6.15D-08 2.32D-05. 3 vectors produced by pass 6 Test12= 5.76D-12 1.00D-08 XBig12= 6.74D-11 7.51D-07. 3 vectors produced by pass 7 Test12= 5.76D-12 1.00D-08 XBig12= 7.83D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 1002 with 186 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 562.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 639.006 6.831 466.602 94.680 56.351 583.039 889.050 65.236 690.573 93.279 91.940 761.989 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) PT28034.900S 2026-06-25T18:32:57.000 -10.26296 -10.25739 -10.25534 -10.25158 -10.25017 -10.23358 -10.23141 -10.23090 -10.22885 -10.22811 -10.21778 -10.21738 -10.21711 -10.21651 -10.20575 -10.18526 -10.18513 -10.18482 -10.18451 -10.18439 -10.18412 -10.18395 -10.18356 -10.18351 -10.18124 -10.18068 -10.17994 -10.16030 -10.15208 -4.53297 -2.83197 -2.83099 -2.81575 -1.04992 -0.99652 -0.97058 -0.94847 -0.87697 -0.85525 -0.84910 -0.83586 -0.83051 -0.82650 -0.77655 -0.77321 -0.77011 -0.74832 -0.74518 -0.74383 -0.70821 -0.70172 -0.68498 -0.68177 -0.67443 -0.66397 -0.65900 -0.63131 -0.61947 -0.61087 -0.60265 -0.59575 -0.58207 -0.56629 -0.55953 -0.54170 -0.53451 -0.53046 -0.51162 -0.51114 -0.49597 -0.49503 -0.48740 -0.47855 -0.47160 -0.46258 -0.46002 -0.45096 -0.44965 -0.44872 -0.44485 -0.44032 -0.43486 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0.35094 0.35883 0.36453 0.37536 0.38713 0.39464 0.40984 0.42235 0.42894 0.43723 0.46051 0.46985 0.47834 0.49036 0.49667 0.49996 0.50148 0.50694 0.51272 0.51671 0.52257 0.52480 0.52717 0.53243 0.53667 0.54026 0.54493 0.54577 0.54627 0.54921 0.55591 0.55736 0.56004 0.56225 0.56793 0.57156 0.57359 0.57467 0.58026 0.58301 0.58675 0.58877 0.58957 0.59803 0.59889 0.59958 0.60396 0.60734 0.60954 0.61069 0.61488 0.61847 0.62094 0.62369 0.62513 0.62627 0.63147 0.63283 0.63638 0.63953 0.64648 0.65245 0.65764 0.66106 0.66663 0.67187 0.67662 0.67993 0.69849 0.70208 0.71193 0.71496 0.72266 0.73957 0.74667 0.75505 0.76402 0.77125 0.77836 0.78622 0.79387 0.79491 0.80279 0.80664 0.80904 0.81640 0.82591 0.82859 0.83153 0.83519 0.83969 0.84129 0.84328 0.84506 0.85247 0.85318 0.85978 0.86705 0.86946 0.87732 0.87949 0.88106 0.89043 0.89797 0.89886 0.90467 0.90588 0.91171 0.92076 0.92847 0.93235 0.93546 0.94029 0.94582 0.94857 0.95271 0.95357 0.96292 0.96989 0.97125 0.97923 0.98481 0.98753 0.99323 1.00081 1.00873 1.02202 1.02630 1.03271 1.03712 1.05110 1.05887 1.06393 1.06998 1.08046 1.09130 1.09286 1.10230 1.10598 1.10989 1.12440 1.13594 1.13958 1.14226 1.15302 1.15672 1.16570 1.17038 1.17900 1.17935 1.19018 1.19400 1.20109 1.21285 1.21713 1.22946 1.23617 1.24353 1.24578 1.25374 1.25448 1.26983 1.27282 1.28624 1.29233 1.29875 1.31956 1.32325 1.34089 1.34678 1.35341 1.36066 1.37032 1.38535 1.39835 1.40496 1.41862 1.42180 1.42840 1.43188 1.43628 1.43869 1.44146 1.44341 1.45253 1.46196 1.46310 1.47041 1.47515 1.48138 1.48265 1.48959 1.49340 1.49678 1.49926 1.51042 1.51214 1.51260 1.51413 1.52803 1.54601 1.58004 1.59284 1.60431 1.60849 1.61978 1.63296 1.64787 1.66557 1.69025 1.70296 1.71401 1.72212 1.73725 1.74412 1.75285 1.77194 1.77667 1.78697 1.80110 1.80692 1.81267 1.81749 1.82570 1.82724 1.82965 1.83613 1.84211 1.84412 1.86097 1.87456 1.88814 1.89234 1.89540 1.90799 1.91255 1.92223 1.92776 1.93226 1.93636 1.94429 1.94925 1.95599 1.95882 1.96552 1.97447 1.97896 1.98015 1.98356 1.99012 1.99576 2.01795 2.02415 2.02910 2.04165 2.05107 2.05880 2.06353 2.07645 2.08058 2.08815 2.09860 2.11063 2.13052 2.13431 2.14524 2.14739 2.15056 2.15134 2.15523 2.16478 2.16800 2.17416 2.17797 2.18248 2.19457 2.19921 2.19975 2.21762 2.22251 2.23685 2.25234 2.25647 2.26482 2.26961 2.27311 2.28076 2.28366 2.29565 2.30332 2.30710 2.30845 2.31141 2.31670 2.32362 2.34168 2.35676 2.37284 2.37814 2.38931 2.39657 2.44557 2.46885 2.48345 2.50958 2.51265 2.52037 2.55081 2.56023 2.58517 2.59173 2.59289 2.59590 2.60193 2.60591 2.61319 2.61582 2.62426 2.63275 2.64878 2.65232 2.65483 2.68316 2.69058 2.70037 2.70220 2.71612 2.72759 2.72859 2.73488 2.73947 2.74278 2.74699 2.76281 2.78908 2.80040 2.80472 2.81729 2.83217 2.84815 2.85488 2.86244 2.87123 2.87831 2.90380 2.92134 2.98498 2.99204 2.99891 3.01325 3.06285 3.09272 3.11659 3.15669 3.19887 3.31126 3.32518 3.34670 3.40969 3.43174 3.48915 3.52216 3.66113 5.19921 57.53467 57.62926 57.72239 78.49748 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 Cu C C C C C C C C C C H C C H H H H H H H N N C C C C C C H C H C H H H C C C C O N H H H H H H H C C C C H C H C H H H Br -0.077638 -0.152062 -0.156403 0.152166 0.223689 0.028080 -0.188570 0.235948 0.153564 -0.191598 -0.155655 0.181475 -0.150874 0.051961 0.168213 0.179165 0.179801 0.202223 0.168742 0.183410 0.206643 -0.483983 -0.446176 0.033228 -0.168962 0.012290 -0.154496 -0.156670 -0.142459 0.152791 -0.146402 0.155664 -0.135708 0.146147 0.144597 0.144511 0.069791 0.582238 -0.471195 -0.500201 -0.468436 -0.666199 0.223204 0.221311 0.164065 0.189617 0.228372 0.207382 0.371754 0.318416 -0.206390 -0.174313 -0.150489 0.165777 -0.155403 0.182511 -0.135420 0.146378 0.147017 0.142336 -0.628773 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 13 14 22 23 24 25 26 27 28 29 31 33 37 38 39 40 41 42 50 51 52 53 55 57 61 Cu C C C C C C C C C C C C N N C C C C C C C C C C C C O N C C C C C C Br -0.077638 0.027103 0.023398 0.152166 0.223689 0.230303 -0.020357 0.235948 0.153564 -0.022856 0.025820 0.032536 0.258604 -0.483983 -0.446176 0.033228 -0.168962 0.012290 -0.001705 -0.001007 0.003688 -0.001805 0.008803 0.069791 0.582238 0.137385 0.125170 -0.468436 -0.294445 0.318416 -0.040613 0.008198 -0.004111 -0.008386 0.006916 -0.628773 0.00000 -2.28358262e+00 -5.67299324e+00 2.80783314e+00 6.39006183e+02 6.83134213e+00 4.66601926e+02 9.46797173e+01 5.63509518e+01 5.83039244e+02 -6.7043 -0.0006 -0.0004 0.0001 2.7215 4.9041 12.8250 16.6577 19.9533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5625 16.1667 17.8671 22.5160 27.7822 29.4757 38.3064 44.8744 55.2507 61.3599 68.4538 77.0825 85.3183 89.6606 101.4473 106.5065 117.0620 126.8362 130.8858 132.4723 160.0611 168.4226 203.3191 227.5552 240.3906 253.5657 253.9841 257.7866 275.4729 277.0739 287.3540 289.5510 346.2891 381.1503 393.5050 401.1161 414.2505 419.1289 421.7895 429.3794 452.8093 461.0865 485.9050 514.0377 518.0844 521.2535 522.1780 527.7128 553.9006 559.1817 565.2821 568.8938 575.9045 620.3845 628.5413 632.4284 634.8767 651.3298 703.9780 709.1676 713.4738 735.4841 737.2739 741.8594 744.9213 776.2601 779.4007 787.5342 809.7269 819.1312 844.4043 845.8669 853.6922 859.0636 866.7445 880.4900 900.8551 905.8025 916.3287 924.7238 931.1422 967.1328 971.1444 973.9726 975.7988 977.0957 989.5109 998.8709 1000.6249 1008.6322 1011.9731 1012.9782 1014.5874 1018.4564 1055.1843 1056.5803 1059.5934 1064.0214 1082.9963 1110.2651 1116.1361 1124.8023 1132.5279 1177.1062 1186.7665 1196.0112 1196.1425 1203.6589 1212.7314 1219.9407 1242.3024 1242.9205 1250.5505 1259.6146 1277.4769 1290.8960 1298.3420 1322.6971 1324.4883 1337.4921 1352.9173 1359.2304 1362.7087 1370.3041 1374.4667 1387.8315 1389.2533 1429.3811 1453.3649 1459.5863 1469.5456 1476.4693 1484.8066 1490.8082 1495.2089 1501.8888 1526.6554 1535.4155 1544.2568 1544.7836 1562.5973 1602.6175 1622.7660 1627.5887 1644.9267 1654.2568 1658.1837 1658.7346 1664.0041 1673.0209 1734.6457 2175.9806 2188.2548 2963.0666 3124.0931 3131.4256 3184.3612 3189.4199 3190.9660 3197.4966 3198.1303 3201.3538 3202.3400 3207.0210 3207.2325 3208.2956 3209.3083 3212.1056 3214.8544 3216.8169 3217.5656 3226.5420 3233.7807 3234.5020 3249.1547 3272.6587 3483.8177 7.2417 9.5671 6.7750 7.9406 5.6025 7.1079 4.1274 9.1651 5.1785 5.0718 6.2388 7.7353 6.0338 6.9660 9.1318 4.9743 5.6168 9.7683 4.9755 7.5350 4.7117 4.0679 3.3988 2.4907 3.5621 2.3427 2.8925 3.8168 5.3867 11.1943 5.3867 5.3170 3.9033 5.0666 2.9189 5.8532 3.0019 3.9220 3.1099 7.0717 3.6315 1.7863 6.7983 2.2008 2.0924 5.6063 5.1979 2.8813 3.7575 3.0976 8.1294 7.4399 4.5696 3.8711 4.4607 5.7826 6.5747 8.1512 1.7250 1.8534 1.6644 4.5984 6.0933 6.5627 3.5652 1.7988 1.6716 1.1992 6.2859 1.3799 6.1494 4.7741 1.2639 1.2485 1.6360 6.4691 1.3710 4.2445 5.2763 1.4345 1.4041 1.4100 1.3474 1.3966 1.4534 1.8483 1.3185 1.2604 1.2586 1.3479 1.3585 6.0767 5.7048 1.3552 2.2090 5.2914 2.1782 1.5591 2.5521 1.5967 2.3242 1.5685 2.1546 1.2556 1.2318 1.1984 1.1239 2.4235 1.1413 1.1572 3.8458 3.5043 1.4666 1.8023 2.6022 2.5475 1.8179 2.2967 3.1280 1.2604 3.7578 2.0933 1.7673 6.2550 2.4638 2.2017 1.1053 1.1754 4.2350 2.0202 2.0437 1.1083 2.2305 2.0177 2.8418 1.2385 1.1622 2.1923 3.1818 2.2949 4.1897 2.1258 5.0727 6.2121 5.4817 5.4449 4.6135 6.0383 3.2373 6.3488 7.8979 1.0964 9.2155 1.0619 1.0714 1.0622 1.0857 1.0859 1.0884 1.0893 1.1002 1.0875 1.0919 1.0895 1.0940 1.0936 1.0907 1.0923 1.0984 1.0976 1.0967 1.1036 1.0971 1.0925 1.0962 1.0924 1.0787 0.0005 0.0015 0.0013 0.0024 0.0025 0.0036 0.0036 0.0109 0.0093 0.0113 0.0172 0.0271 0.0259 0.0330 0.0554 0.0332 0.0453 0.0926 0.0502 0.0779 0.0711 0.0680 0.0828 0.0760 0.1213 0.0887 0.1099 0.1494 0.2408 0.5063 0.2621 0.2626 0.2758 0.4337 0.2663 0.5549 0.3035 0.4059 0.3260 0.7682 0.4387 0.2237 0.9457 0.3426 0.3309 0.8975 0.8351 0.4728 0.6792 0.5707 1.5305 1.4187 0.8930 0.8778 1.0383 1.3627 1.5614 2.0374 0.5037 0.5492 0.4992 1.4656 1.9515 2.1280 1.1656 0.6386 0.5983 0.4382 2.4283 0.5455 2.5834 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