Gaussian 16 GINC-ART GMALLOCI NEW-compound opt6-31G** ES64L-G16RevA.03 14-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 76 76 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 592.3379 -1 1 AuxInfo=1/0/N: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;13;14;1;2;3;4;5;6;7;8;9;10;11;12;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/rA:76nO0O0O0O0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7706,.1566,-2.3725;-7.1212,1.9773,-1.9155;-4.9744,1.4392,.9647;-2.6515,1.082,-2.668;-3.1397,2.8713,-.4972;-6.6145,2.5723,2.116;2.0318,1.469,-1.8081;2.3896,-2.6754,-1.3515;4.2759,1.7109,-1.4847;5.0093,.1626,.8712;9.0935,-2.1853,2.7489;10.4738,-3.0019,.4783;-4.0751,.2362,3.2412;4.6698,-.9687,-1.1319;-5.9196,-.1281,-1.5584;-6.4779,1.1739,-.9209;-5.4004,2.0381,-.2563;-4.1966,2.2089,-1.1855;-3.7105,.8659,-1.7319;-6.9551,-.748,-2.5152;-5.5715,-1.1969,-.5082;-8.0839,2.8446,-1.3361;-5.6722,1.7967,2.0755;-1.45,.4859,-2.3882;-5.1321,1.1079,3.2748;-.3072,1.2599,-2.2239;-1.367,-.9002,-2.273;.9066,.6303,-1.9403;-5.56,1.2023,4.5807;-.1422,-1.5161,-1.9868;1.0201,-.7543,-1.8053;-3.8222,-.2277,4.5059;-4.7312,.3572,5.3594;2.3465,-1.3062,-1.5018;3.4127,-.4992,-1.4;-2.7332,-1.1867,4.7685;3.3034,.9676,-1.5653;5.3929,-.6063,-.0069;6.732,-1.2374,.1245;7.2963,-1.4198,1.387;7.4247,-1.647,-1.0147;8.5532,-2.012,1.5104;8.6817,-2.2389,-.8914;9.246,-2.4215,.3711;8.3201,-1.739,3.8613;-7.2267,.8676,-.1771;-5.7502,3.0532,-.0408;-4.4794,2.8462,-2.0331;-3.332,.2683,-.8934;-7.9001,-.9588,-2.0038;-7.1563,-.0902,-3.3683;-6.5776,-1.6839,-2.944;-4.801,-.8759,.1953;-6.4545,-1.4851,.0722;-5.1713,-2.0949,-.9937;-3.4872,3.7194,-.1723;-8.5982,3.3626,-2.1511;-7.6291,3.6061,-.6991;-8.8343,2.2791,-.7743;-.3579,2.3409,-2.3192;-2.2488,-1.5208,-2.4111;-3.5617,-.0244,2.4102;-.116,-2.6003,-1.9054;-6.3788,1.8113,4.9386;-4.793,.1947,6.4267;-2.8883,-2.1125,4.2052;-1.7662,-.7637,4.4771;-2.681,-1.4443,5.8313;4.9169,-1.8545,-1.5667;6.7142,-1.0904,2.2409;7.0268,-1.5004,-2.015;9.2129,-2.5491,-1.7874;10.8,-3.2195,-.4118;8.902,-1.9531,4.7639;7.3812,-2.2963,3.9504;8.1629,-.6552,3.8357; g16 Output=mol.log NProcShared=16 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 NEW-compound opt 6-31G** 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 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 24 24 25 26 26 27 27 28 29 29 30 30 31 32 32 33 34 35 36 36 36 38 39 39 40 40 41 41 42 43 43 45 45 45 15 19 16 22 17 23 19 24 18 56 23 28 37 34 37 38 42 45 44 73 25 32 62 35 38 69 16 20 21 17 46 18 47 19 48 49 50 51 52 53 54 55 57 58 59 25 26 27 29 28 60 30 61 31 33 64 31 63 34 33 36 65 35 37 66 67 68 39 40 41 42 70 43 71 44 44 72 74 75 76 1.4366 1.4273 1.4313 1.4194 1.4251 1.3596 1.4299 1.3702 1.4246 0.9724 1.2212 1.4096 1.3883 1.3781 1.2268 1.2286 1.3623 1.4264 1.3623 0.9726 1.3704 1.3706 1.011 1.3685 1.3856 1.0172 1.5535 1.5401 1.5383 1.5329 1.0989 1.5302 1.095 1.5293 1.0975 1.097 1.095 1.0958 1.0965 1.0916 1.0954 1.0965 1.094 1.092 1.0947 1.4848 1.39 1.3933 1.3774 1.3965 1.0863 1.4005 1.0871 1.3959 1.4169 1.0814 1.4016 1.0875 1.4683 1.3773 1.4747 1.0813 1.341 1.4801 1.0947 1.0949 1.0948 1.4861 1.3948 1.3948 1.3949 1.0846 1.3949 1.0864 1.3949 1.3948 1.0868 1.0951 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 15 16 17 19 18 28 42 44 25 25 32 35 35 38 1 1 1 16 16 20 2 2 2 15 15 17 3 3 3 16 16 18 5 5 5 17 17 19 1 1 1 4 4 18 15 15 15 50 50 51 15 15 15 53 53 54 2 2 2 57 57 58 3 3 6 4 4 26 13 13 23 24 24 28 24 24 30 7 7 26 25 25 33 27 27 31 28 28 30 13 13 33 29 29 32 8 8 31 14 14 34 32 32 32 66 66 67 7 7 9 10 10 14 38 38 40 39 39 42 39 39 43 11 11 40 41 41 44 12 12 42 11 11 11 74 74 75 1 2 3 4 5 7 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 45 45 45 19 22 23 24 56 37 45 73 32 62 62 38 69 69 16 20 21 20 21 21 15 17 46 17 46 46 16 18 47 18 47 47 17 19 48 19 48 48 4 18 49 18 49 49 50 51 52 51 52 52 53 54 55 54 55 55 57 58 59 58 59 59 6 25 25 26 27 27 23 29 29 28 60 60 30 61 61 26 31 31 33 64 64 31 63 63 30 34 34 33 36 36 32 65 65 31 35 35 34 37 37 66 67 68 67 68 68 9 35 35 14 39 39 40 41 41 42 70 70 43 71 71 40 44 44 44 72 72 42 43 43 74 75 76 75 76 76 115.9892 111.3556 115.8558 116.7455 107.5664 122.1827 117.0076 109.0067 109.5739 125.1543 125.2717 123.2819 115.9863 116.6204 110.7239 105.3968 110.0908 110.5256 112.548 107.2579 110.2914 107.5049 108.6983 113.4415 106.8013 110.0342 110.1616 109.39 108.4457 110.6498 112.5441 105.5044 110.0089 110.1918 107.1155 111.6519 109.3351 108.4131 109.3496 111.1427 109.1845 109.6702 109.0974 108.3626 111.564 111.4369 110.7934 108.7109 108.3855 105.7297 113.2932 111.2308 110.4476 107.7528 105.5799 108.2588 107.7037 112.4443 111.0229 107.4678 107.733 110.2579 126.164 110.5692 123.2668 120.1885 120.1281 119.6828 123.7656 107.8449 128.3895 119.1816 120.3532 120.4648 120.4323 120.6055 118.9605 116.3991 121.0804 122.5174 107.3645 125.9883 126.6472 120.8443 118.3497 120.8057 117.3343 117.794 124.8668 107.8348 121.3834 130.7819 107.3819 126.7724 125.8457 115.0995 124.3869 120.5108 122.5987 115.4508 121.9499 110.7081 110.7054 111.1682 108.3538 107.8971 107.8906 121.2525 116.4313 122.3143 125.5229 118.9402 115.5297 120.0075 119.9961 119.9964 120.0074 117.1129 122.8784 119.9983 122.0421 117.9445 119.4576 120.5461 119.9963 120.0065 119.2544 120.7385 120.5625 119.4425 119.9951 107.0665 111.6555 111.6632 106.7919 106.795 112.47 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 19 19 19 15 15 15 22 22 22 16 16 16 23 23 23 17 17 24 24 24 19 19 56 56 56 37 37 28 28 45 45 42 42 42 73 73 32 32 62 62 25 25 62 62 38 38 69 69 35 35 69 69 1 1 1 20 20 20 21 21 21 1 1 1 16 16 16 21 21 21 1 1 1 16 16 16 20 20 20 2 2 2 15 15 15 46 46 46 3 3 3 16 16 16 47 47 47 5 5 5 17 17 17 48 48 48 3 3 6 6 4 4 27 27 4 4 26 26 13 13 23 23 24 24 60 60 24 24 61 61 7 7 26 26 25 25 64 64 27 27 63 63 28 28 30 30 13 13 36 36 13 13 13 33 33 33 8 8 31 31 14 14 34 34 10 10 14 14 38 38 41 41 38 38 40 40 39 39 70 70 39 39 71 71 11 11 40 40 41 41 72 72 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 7 7 7 7 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 32 32 34 34 34 34 35 35 35 35 38 38 38 38 39 39 39 39 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 15 15 15 19 19 19 16 16 16 22 22 22 17 17 17 23 23 19 19 19 24 24 18 18 18 28 28 37 37 42 42 45 45 45 44 44 25 25 25 25 32 32 32 32 35 35 35 35 38 38 38 38 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 31 31 31 31 34 34 34 34 33 33 33 33 36 36 36 36 36 36 35 35 35 35 37 37 37 37 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 44 44 44 44 16 20 21 4 18 49 15 17 46 57 58 59 16 18 47 6 25 1 18 49 26 27 17 19 48 26 31 9 35 40 44 74 75 76 42 43 23 29 23 29 33 36 33 36 34 37 34 37 10 39 10 39 2 17 46 2 17 46 2 17 46 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 3 18 47 3 18 47 3 18 47 5 19 48 5 19 48 5 19 48 1 4 49 1 4 49 1 4 49 13 29 13 29 28 60 28 60 30 61 30 61 33 64 33 64 7 31 7 31 31 63 31 63 30 34 30 34 32 65 32 65 28 34 28 34 8 35 8 35 29 65 29 65 66 67 68 66 67 68 14 37 14 37 7 9 7 9 40 41 40 41 42 70 42 70 43 71 43 71 11 44 11 44 44 72 44 72 12 43 12 43 12 42 12 42 54.4517 173.9915 -70.6435 -179.5085 -58.2895 61.1946 155.8537 -79.9978 39.0787 -175.0644 66.7211 -57.341 -89.4156 148.7482 34.1579 -0.0136 -179.9827 -116.6304 121.2624 2.7203 -120.2941 59.9922 -56.8477 179.6272 61.8915 -178.1006 1.2734 178.2506 -2.2406 -0.0143 179.9951 -179.8969 63.5487 -63.3346 179.9621 0.018 -179.9804 0.0279 -0.0165 179.9917 -0.0266 179.9556 -179.9903 -0.0082 -118.711 61.0101 37.6715 -142.6074 -0.0093 178.9953 -156.2542 22.7503 72.1949 -48.4593 -169.8567 -44.2134 -164.8675 73.7351 -164.1109 75.2349 -46.1625 -177.0634 -55.3451 62.083 -57.3922 64.3261 -178.2458 65.6368 -172.6449 -55.2167 62.8615 -175.5781 -55.3415 -61.1836 60.3768 -179.3866 177.0452 -61.3945 58.8421 164.3225 -74.5915 43.1669 -73.4624 47.6235 165.382 46.1057 167.1916 -75.0499 -51.3249 71.3438 -168.6926 -172.8669 -50.1982 69.7654 65.1455 -172.1858 -52.2222 177.3146 -61.6546 57.3413 54.7504 175.7813 -65.2229 -65.7541 55.2768 174.2726 -0.0028 179.9873 -179.9729 0.0171 -179.9498 -0.1973 -0.2348 179.5176 -179.9826 0.4975 0.3023 -179.2176 -0.0181 179.9933 179.9906 0.002 178.9435 -0.4207 -0.8087 179.8271 0.2771 -179.9357 179.8048 -0.408 -178.3637 0.867 0.9713 -179.798 0.002 -179.9821 179.9905 0.0064 -0.8889 179.9406 179.3291 0.1586 178.6368 -1.9491 -2.1962 177.218 0.0148 179.9991 -179.9651 0.0192 -60.0349 60.148 -179.9485 119.9426 -119.8745 0.0291 0.0096 -179.6936 -179.3475 0.9493 -178.5988 0.9044 1.1243 -179.3725 26.0714 -153.9145 -153.0028 27.0113 -179.9915 0.4217 -0.0056 -179.5923 179.9761 1.4184 -0.0099 -178.5676 -179.9742 0.0164 -0.4122 179.5784 0.0145 -179.7 178.6306 -1.0839 0.0349 179.9788 -179.9556 -0.0117 179.9408 -0.0037 -0.349 179.7065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 76 1.00e+00 60 T Berny optimization. local minimum Step number 123 out of a maximum of 419 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00133 0.00239 0.00265 0.00379 0.00413 0.00598 0.00624 0.00778 0.00820 0.00949 0.01009 0.01161 0.01310 0.01347 0.01380 0.01521 0.01647 0.01766 0.01807 0.01812 0.01834 0.01876 0.02012 0.02070 0.02088 0.02102 0.02104 0.02127 0.02145 0.02151 0.02158 0.02160 0.02163 0.02165 0.02174 0.02181 0.02186 0.02192 0.02205 0.02211 0.02223 0.02271 0.02364 0.02557 0.02900 0.03297 0.03448 0.03735 0.04428 0.04525 0.04626 0.04785 0.04911 0.05084 0.05238 0.05333 0.05352 0.05533 0.05592 0.05660 0.05715 0.05935 0.06007 0.06315 0.06632 0.06955 0.07285 0.07336 0.07445 0.07492 0.07512 0.08270 0.09414 0.09955 0.10018 0.10535 0.10615 0.11477 0.11726 0.14562 0.14863 0.15440 0.15615 0.15768 0.15871 0.15931 0.15979 0.15990 0.15992 0.15999 0.16000 0.16000 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0.71187 0.91088 0.92201 0.95184 -1.85493647e-12 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 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 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 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 2.74681 2.67686 2.69534 2.69042 2.72656 2.58298 2.66135 2.59895 2.67561 1.82765 2.31004 2.57601 2.68474 2.38126 2.32033 2.33624 2.57849 2.69382 2.57575 1.82912 2.61563 2.57701 1.90794 2.68628 2.58492 1.91526 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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 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 24 24 25 26 26 27 27 28 29 29 30 30 31 32 32 33 34 35 36 36 36 38 39 39 40 40 41 41 42 43 43 45 45 45 15 19 16 22 17 23 19 24 18 56 23 28 37 34 37 38 42 45 44 73 25 32 62 35 38 69 16 20 21 17 46 18 47 19 48 49 50 51 52 53 54 55 57 58 59 25 26 27 29 28 60 30 61 31 33 64 31 63 34 33 36 65 35 37 66 67 68 39 40 41 42 70 43 71 44 44 72 74 75 76 1.4535 1.4165 1.4263 1.4237 1.4428 1.3669 1.4083 1.3753 1.4159 0.9672 1.2224 1.3632 1.4207 1.2601 1.2279 1.2363 1.3645 1.4255 1.363 0.9679 1.3841 1.3637 1.0096 1.4215 1.3679 1.0135 1.5522 1.5297 1.5385 1.5458 1.0973 1.5354 1.0929 1.5283 1.0979 1.0987 1.0939 1.0897 1.0935 1.09 1.0942 1.0938 1.0919 1.0976 1.0984 1.4492 1.3954 1.4055 1.3911 1.3959 1.0841 1.39 1.082 1.4039 1.4103 1.0805 1.4005 1.0852 1.4774 1.3944 1.4946 1.0811 1.4206 1.4176 1.0958 1.0959 1.0917 1.5019 1.407 1.3977 1.3902 1.0822 1.3973 1.0845 1.4165 1.3929 1.087 1.0903 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 15 16 17 19 18 28 42 44 25 25 32 35 35 38 1 1 1 16 16 20 2 2 2 15 15 17 3 3 3 16 16 18 5 5 5 17 17 19 1 1 1 4 4 18 15 15 15 50 50 51 15 15 15 53 53 54 2 2 2 57 57 58 3 3 6 4 4 26 13 13 23 24 24 28 24 24 30 7 7 26 25 25 33 27 27 31 28 28 30 13 13 33 29 29 32 8 8 31 14 14 34 32 32 32 66 66 67 7 7 9 10 10 14 38 38 40 39 39 42 39 39 43 11 11 40 41 41 44 12 12 42 11 11 11 74 74 75 1 2 3 4 5 7 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 45 45 45 19 22 23 24 56 37 45 73 32 62 62 38 69 69 16 20 21 20 21 21 15 17 46 17 46 46 16 18 47 18 47 47 17 19 48 19 48 48 4 18 49 18 49 49 50 51 52 51 52 52 53 54 55 54 55 55 57 58 59 58 59 59 6 25 25 26 27 27 23 29 29 28 60 60 30 61 61 26 31 31 33 64 64 31 63 63 30 34 34 33 36 36 32 65 65 31 35 35 34 37 37 66 67 68 67 68 68 9 35 35 14 39 39 40 41 41 42 70 70 43 71 71 40 44 44 44 72 72 42 43 43 74 75 76 75 76 76 117.5583 113.9559 117.1174 119.3926 108.032 121.9847 117.7011 109.019 110.1976 124.0065 125.7606 125.2522 112.2699 116.3553 109.5395 104.228 110.7294 110.8536 111.796 109.4397 109.3914 106.836 110.2026 112.974 108.4728 108.9511 111.8502 107.8347 107.905 111.1261 108.3143 109.7512 112.4889 108.111 111.9731 110.5379 106.9979 106.5862 107.0738 110.2328 111.6867 107.1786 109.7607 110.739 110.3393 110.6172 109.5325 108.6756 108.3807 109.2521 113.1033 110.0445 109.1619 107.6126 108.7935 107.9887 106.8604 112.1839 111.2146 108.8586 109.117 108.5372 123.276 111.409 125.3149 115.2531 124.0936 120.649 123.5625 107.2577 129.1798 119.3381 120.2315 120.4294 118.8424 120.6073 120.5236 116.9902 121.8035 121.2062 107.3104 125.0611 127.6276 121.8349 120.5747 117.5888 118.1186 119.7236 122.1508 107.2971 122.2639 130.439 107.9366 127.0495 125.0139 121.6753 123.1407 115.1822 115.5989 119.3851 124.1642 111.592 111.6039 109.9739 107.4145 108.0679 108.0408 114.4565 116.3826 129.1545 123.5071 121.2031 115.289 117.0333 123.8818 119.0821 121.1758 117.701 121.1232 120.1436 120.9503 118.877 125.2254 115.4952 119.2794 120.7586 120.0879 119.1506 117.0087 123.4389 119.5511 105.9119 111.459 111.4668 109.3803 109.3763 109.1736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 19 19 19 15 15 15 22 22 22 16 16 16 23 23 23 17 17 24 24 24 19 19 56 56 56 37 37 28 28 45 45 42 42 42 73 73 32 32 62 62 25 25 62 62 38 38 69 69 35 35 69 69 1 1 1 20 20 20 21 21 21 1 1 1 16 16 16 21 21 21 1 1 1 16 16 16 20 20 20 2 2 2 15 15 15 46 46 46 3 3 3 16 16 16 47 47 47 5 5 5 17 17 17 48 48 48 3 3 6 6 4 4 27 27 4 4 26 26 13 13 23 23 24 24 60 60 24 24 61 61 7 7 26 26 25 25 64 64 27 27 63 63 28 28 30 30 13 13 36 36 13 13 13 33 33 33 8 8 31 31 14 14 34 34 10 10 14 14 38 38 41 41 38 38 40 40 39 39 70 70 39 39 71 71 11 11 40 40 41 41 72 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 7 7 7 7 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 32 32 34 34 34 34 35 35 35 35 38 38 38 38 39 39 39 39 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 15 15 15 19 19 19 16 16 16 22 22 22 17 17 17 23 23 19 19 19 24 24 18 18 18 28 28 37 37 42 42 45 45 45 44 44 25 25 25 25 32 32 32 32 35 35 35 35 38 38 38 38 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 31 31 31 31 34 34 34 34 33 33 33 33 36 36 36 36 36 36 35 35 35 35 37 37 37 37 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 44 44 44 16 20 21 4 18 49 15 17 46 57 58 59 16 18 47 6 25 1 18 49 26 27 17 19 48 26 31 9 35 40 44 74 75 76 42 43 23 29 23 29 33 36 33 36 34 37 34 37 10 39 10 39 2 17 46 2 17 46 2 17 46 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 3 18 47 3 18 47 3 18 47 5 19 48 5 19 48 5 19 48 1 4 49 1 4 49 1 4 49 13 29 13 29 28 60 28 60 30 61 30 61 33 64 33 64 7 31 7 31 31 63 31 63 30 34 30 34 32 65 32 65 28 34 28 34 8 35 8 35 29 65 29 65 66 67 68 66 67 68 14 37 14 37 7 9 7 9 40 41 40 41 42 70 42 70 43 71 43 71 11 44 11 44 44 72 44 72 12 43 12 43 12 42 12 54.6746 173.3387 -69.0757 -176.0549 -59.7919 63.7621 144.6712 -92.7248 25.4978 176.4331 57.2021 -64.5723 -87.0681 150.4569 31.9664 3.2709 -176.8424 -82.5359 159.1944 38.8699 -163.1716 17.5818 -66.308 171.3552 54.2371 -179.0029 0.8915 173.8676 -6.9618 -0.2154 179.7731 179.9944 61.1246 -61.1364 -179.7902 -0.2011 179.8274 -0.1838 1.8837 -178.1275 0.2683 -179.635 178.1677 -1.7357 -127.0319 63.0934 24.237 -145.6377 -5.5672 174.7597 -155.8021 24.5249 71.5459 -47.3177 -168.2167 -42.9277 -161.7912 77.3098 -165.3324 75.804 -45.095 -177.884 -57.5971 62.8847 -60.1209 60.166 -179.3522 63.6447 -176.0685 -55.5866 64.7311 -174.8831 -56.5363 -57.7132 62.6726 -178.9806 179.0773 -60.5369 57.8099 167.7821 -71.6412 48.99 -71.8826 48.6941 169.3252 48.7442 169.3209 -70.048 -50.0852 70.8705 -173.4535 -173.0043 -52.0486 63.6274 67.2161 -171.8282 -56.1523 179.587 -64.2155 55.4842 56.0629 172.2603 -68.04 -59.8701 56.3273 176.027 3.3743 -176.612 -176.7418 3.272 -179.7918 0.5707 -0.517 179.8455 -179.7343 2.1325 1.0578 -177.0755 0.0253 -179.66 -179.9868 0.328 179.433 -0.462 -0.9302 179.1747 -0.6417 179.8266 177.4931 -2.0385 -179.0255 1.917 0.8645 -178.193 0.1364 -179.8173 179.811 -0.1426 -0.3036 178.7297 179.2414 -1.7253 -177.9791 1.5458 3.0026 -177.4724 -0.247 179.7078 179.6456 -0.3996 -59.6025 60.5904 -179.5192 120.5188 -119.2883 0.6021 1.9695 171.3007 -177.5476 -8.2164 179.8732 -1.1005 10.92 -170.0537 18.4137 -160.9726 -161.905 18.7087 179.4842 -0.5326 -1.0988 178.8845 -179.6896 2.292 0.9359 -177.0826 -179.5471 0.4647 0.4703 -179.5179 -0.153 -179.5238 177.9063 -1.4645 -0.0515 -179.6573 179.9378 0.332 179.9322 -0.4887 -0.6912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592.3379 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AuxInfo=1/0/N: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;13;14;1;2;3;4;5;6;7;8;9;10;11;12;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/rA:76nO0O0O0O0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0514,.4469,-1.7898;-6.6559,1.7589,-2.36;-5.7185,1.4688,1.1752;-2.2692,1.7791,-1.3309;-3.7745,3.294,.4498;-7.8879,2.0485,1.5668;2.4124,1.6892,-1.6193;2.6493,-2.3514,-.8659;4.6157,1.8165,-1.9353;6.0572,.3464,.3544;10.1731,-2.4089,1.6366;10.5419,-4.0947,-.3386;-5.374,.5487,3.7082;4.9837,-.967,-1.1913;-5.3619,-.1181,-1.5136;-6.3583,1.023,-1.175;-5.7932,2.0333,-.1506;-4.3826,2.4924,-.5464;-3.4788,1.2871,-.8034;-5.7538,-.814,-2.8182;-5.2791,-1.1584,-.3831;-7.9978,2.2299,-2.4263;-6.8349,1.5661,1.9577;-1.1358,1.0036,-1.2573;-6.6009,1.0277,3.2826;.0656,1.6847,-1.4573;-1.1429,-.3812,-1.0165;1.2688,.9789,-1.4055;-7.4906,.8829,4.3421;.0698,-1.0579,-.9587;1.2922,-.4008,-1.1465;-5.4604,.1124,4.9973;-6.7766,.3083,5.414;2.5864,-1.1078,-1.0594;3.7353,-.2876,-1.2193;-4.2859,-.4528,5.7287;3.693,1.074,-1.6115;6.0392,-.646,-.3826;7.2073,-1.5876,-.4484;8.1285,-1.539,.614;7.4277,-2.4837,-1.4982;9.2352,-2.3797,.646;8.539,-3.3304,-1.4764;9.4418,-3.2937,-.4163;10.0136,-1.5046,2.7269;-7.2734,.5757,-.7669;-6.4646,2.8947,-.1116;-4.4747,3.0245,-1.5022;-3.2825,.7419,.13;-6.7543,-1.2479,-2.732;-5.7506,-.1062,-3.6467;-5.0456,-1.6199,-3.0298;-4.9872,-.7271,.5745;-6.2513,-1.6414,-.246;-4.5542,-1.93,-.6577;-4.2724,4.1206,.5141;-8.0797,2.8253,-3.338;-8.2587,2.8601,-1.5664;-8.71,1.3952,-2.4765;.063,2.7524,-1.6451;-2.0769,-.9168,-.9083;-4.537,.5593,3.1437;.0972,-2.1266,-.7715;-8.534,1.1625,4.3191;-7.1617,.0559,6.3922;-3.8834,-1.3375,5.2228;-3.4722,.2768,5.8104;-4.5807,-.7449,6.7385;4.8958,-1.9429,-1.4503;7.9459,-.8242,1.4059;6.7631,-2.5136,-2.3547;8.7137,-4.0215,-2.297;10.5716,-4.6664,-1.1191;10.8557,-1.6896,3.3944;9.0761,-1.6866,3.2651;10.0388,-.4618,2.3902; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592.3379 AuxInfo=1/0/N: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;13;14;1;2;3;4;5;6;7;8;9;10;11;12;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/rA:76nO0O0O0O0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0514,.4469,-1.7898;-6.6559,1.7589,-2.36;-5.7185,1.4688,1.1752;-2.2692,1.7791,-1.3309;-3.7745,3.294,.4498;-7.8879,2.0485,1.5668;2.4124,1.6892,-1.6193;2.6493,-2.3514,-.8659;4.6157,1.8165,-1.9353;6.0572,.3464,.3544;10.1731,-2.4089,1.6366;10.5419,-4.0947,-.3386;-5.374,.5487,3.7082;4.9837,-.967,-1.1913;-5.3619,-.1181,-1.5136;-6.3583,1.023,-1.175;-5.7932,2.0333,-.1506;-4.3826,2.4924,-.5464;-3.4788,1.2871,-.8034;-5.7538,-.814,-2.8182;-5.2791,-1.1584,-.3831;-7.9978,2.2299,-2.4263;-6.8349,1.5661,1.9577;-1.1358,1.0036,-1.2573;-6.6009,1.0277,3.2826;.0656,1.6847,-1.4573;-1.1429,-.3812,-1.0165;1.2688,.9789,-1.4055;-7.4906,.8829,4.3421;.0698,-1.0579,-.9587;1.2922,-.4008,-1.1465;-5.4604,.1124,4.9973;-6.7766,.3083,5.414;2.5864,-1.1078,-1.0594;3.7353,-.2876,-1.2193;-4.2859,-.4528,5.7287;3.693,1.074,-1.6115;6.0392,-.646,-.3826;7.2073,-1.5876,-.4484;8.1285,-1.5391,.614;7.4277,-2.4837,-1.4982;9.2352,-2.3797,.646;8.5389,-3.3304,-1.4764;9.4418,-3.2937,-.4163;10.0136,-1.5046,2.7269;-7.2734,.5757,-.7669;-6.4646,2.8947,-.1116;-4.4747,3.0245,-1.5022;-3.2825,.7419,.13;-6.7543,-1.2479,-2.732;-5.7506,-.1062,-3.6467;-5.0456,-1.6199,-3.0298;-4.9872,-.7271,.5745;-6.2513,-1.6414,-.246;-4.5542,-1.93,-.6577;-4.2724,4.1206,.5141;-8.0797,2.8253,-3.338;-8.2587,2.8601,-1.5664;-8.71,1.3952,-2.4765;.063,2.7524,-1.6451;-2.0769,-.9168,-.9083;-4.537,.5593,3.1437;.0972,-2.1266,-.7715;-8.534,1.1625,4.3191;-7.1617,.0559,6.3922;-3.8834,-1.3375,5.2228;-3.4722,.2768,5.8104;-4.5807,-.7449,6.7385;4.8958,-1.9429,-1.4503;7.9459,-.8242,1.4059;6.7631,-2.5136,-2.3547;8.7137,-4.0215,-2.297;10.5716,-4.6664,-1.1191;10.8557,-1.6896,3.3944;9.0761,-1.6866,3.2651;10.0388,-.4618,2.3902; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 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 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 24 24 25 26 26 27 27 28 29 29 30 30 31 32 32 33 34 35 36 36 36 38 39 39 40 40 41 41 42 43 43 45 45 45 15 19 16 22 17 23 19 24 18 56 23 28 37 34 37 38 42 45 44 73 25 32 62 35 38 69 16 20 21 17 46 18 47 19 48 49 50 51 52 53 54 55 57 58 59 25 26 27 29 28 60 30 61 31 33 64 31 63 34 33 36 65 35 37 66 67 68 39 40 41 42 70 43 71 44 44 72 74 75 76 1.4535 1.4165 1.4263 1.4237 1.4428 1.3669 1.4083 1.3753 1.4159 0.9672 1.2224 1.3632 1.4207 1.2601 1.2279 1.2363 1.3645 1.4255 1.363 0.9679 1.3841 1.3637 1.0096 1.4215 1.3679 1.0135 1.5522 1.5297 1.5385 1.5458 1.0973 1.5354 1.0929 1.5283 1.0979 1.0987 1.0939 1.0897 1.0935 1.09 1.0942 1.0938 1.0919 1.0976 1.0984 1.4492 1.3954 1.4055 1.3911 1.3959 1.0841 1.39 1.082 1.4039 1.4103 1.0805 1.4005 1.0852 1.4774 1.3944 1.4946 1.0811 1.4206 1.4176 1.0958 1.0959 1.0917 1.5019 1.407 1.3977 1.3902 1.0822 1.3973 1.0845 1.4165 1.3929 1.087 1.0903 1.0962 1.0962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 15 16 17 19 18 28 42 44 25 25 32 35 35 38 1 1 1 16 16 20 2 2 2 15 15 17 3 3 3 16 16 18 5 5 5 17 17 19 1 1 1 4 4 18 15 15 15 50 50 51 15 15 15 53 53 54 2 2 2 57 57 58 3 3 6 4 4 26 13 13 23 24 24 28 24 24 30 7 7 26 25 25 33 27 27 31 28 28 30 13 13 33 29 29 32 8 8 31 14 14 34 32 32 32 66 66 67 7 7 9 10 10 14 38 38 40 39 39 42 39 39 43 11 11 40 41 41 44 12 12 42 11 11 11 74 74 75 1 2 3 4 5 7 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 45 45 45 19 22 23 24 56 37 45 73 32 62 62 38 69 69 16 20 21 20 21 21 15 17 46 17 46 46 16 18 47 18 47 47 17 19 48 19 48 48 4 18 49 18 49 49 50 51 52 51 52 52 53 54 55 54 55 55 57 58 59 58 59 59 6 25 25 26 27 27 23 29 29 28 60 60 30 61 61 26 31 31 33 64 64 31 63 63 30 34 34 33 36 36 32 65 65 31 35 35 34 37 37 66 67 68 67 68 68 9 35 35 14 39 39 40 41 41 42 70 70 43 71 71 40 44 44 44 72 72 42 43 43 74 75 76 75 76 76 117.5583 113.9559 117.1174 119.3926 108.032 121.9847 117.7011 109.019 110.1976 124.0065 125.7606 125.2522 112.2699 116.3553 109.5395 104.228 110.7294 110.8536 111.796 109.4397 109.3914 106.836 110.2026 112.974 108.4728 108.9511 111.8502 107.8347 107.905 111.1261 108.3143 109.7512 112.4889 108.111 111.9731 110.5379 106.9979 106.5862 107.0738 110.2328 111.6867 107.1786 109.7607 110.739 110.3393 110.6172 109.5325 108.6756 108.3807 109.2521 113.1033 110.0445 109.1619 107.6126 108.7935 107.9887 106.8604 112.1839 111.2146 108.8586 109.117 108.5372 123.276 111.409 125.3149 115.2531 124.0936 120.649 123.5625 107.2577 129.1798 119.3381 120.2315 120.4294 118.8424 120.6073 120.5236 116.9902 121.8035 121.2062 107.3104 125.0611 127.6276 121.8349 120.5747 117.5888 118.1186 119.7236 122.1508 107.2971 122.2639 130.439 107.9366 127.0495 125.0139 121.6753 123.1407 115.1822 115.5989 119.3851 124.1642 111.592 111.6039 109.9739 107.4145 108.0679 108.0408 114.4565 116.3826 129.1545 123.5071 121.2031 115.289 117.0333 123.8818 119.0821 121.1758 117.701 121.1232 120.1436 120.9503 118.877 125.2254 115.4952 119.2794 120.7586 120.0879 119.1506 117.0087 123.4389 119.5511 105.9119 111.459 111.4668 109.3803 109.3763 109.1736 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 19 19 19 15 15 15 22 22 22 16 16 16 23 23 23 17 17 24 24 24 19 19 56 56 56 37 37 28 28 45 45 42 42 42 73 73 32 32 62 62 25 25 62 62 38 38 69 69 35 35 69 69 1 1 1 20 20 20 21 21 21 1 1 1 16 16 16 21 21 21 1 1 1 16 16 16 20 20 20 2 2 2 15 15 15 46 46 46 3 3 3 16 16 16 47 47 47 5 5 5 17 17 17 48 48 48 3 3 6 6 4 4 27 27 4 4 26 26 13 13 23 23 24 24 60 60 24 24 61 61 7 7 26 26 25 25 64 64 27 27 63 63 28 28 30 30 13 13 36 36 13 13 13 33 33 33 8 8 31 31 14 14 34 34 10 10 14 14 38 38 41 41 38 38 40 40 39 39 70 70 39 39 71 71 11 11 40 40 41 41 72 72 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 7 7 7 7 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 32 32 34 34 34 34 35 35 35 35 38 38 38 38 39 39 39 39 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 15 15 15 19 19 19 16 16 16 22 22 22 17 17 17 23 23 19 19 19 24 24 18 18 18 28 28 37 37 42 42 45 45 45 44 44 25 25 25 25 32 32 32 32 35 35 35 35 38 38 38 38 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 31 31 31 31 34 34 34 34 33 33 33 33 36 36 36 36 36 36 35 35 35 35 37 37 37 37 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 44 44 44 44 16 20 21 4 18 49 15 17 46 57 58 59 16 18 47 6 25 1 18 49 26 27 17 19 48 26 31 9 35 40 44 74 75 76 42 43 23 29 23 29 33 36 33 36 34 37 34 37 10 39 10 39 2 17 46 2 17 46 2 17 46 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 3 18 47 3 18 47 3 18 47 5 19 48 5 19 48 5 19 48 1 4 49 1 4 49 1 4 49 13 29 13 29 28 60 28 60 30 61 30 61 33 64 33 64 7 31 7 31 31 63 31 63 30 34 30 34 32 65 32 65 28 34 28 34 8 35 8 35 29 65 29 65 66 67 68 66 67 68 14 37 14 37 7 9 7 9 40 41 40 41 42 70 42 70 43 71 43 71 11 44 11 44 44 72 44 72 12 43 12 43 12 42 12 42 54.6746 173.3387 -69.0757 -176.0549 -59.7919 63.7621 144.6712 -92.7248 25.4978 176.4331 57.2021 -64.5723 -87.0681 150.4569 31.9664 3.2709 -176.8424 -82.5359 159.1944 38.8699 -163.1716 17.5818 -66.308 171.3552 54.2371 -179.0029 0.8915 173.8676 -6.9618 -0.2154 179.7731 179.9944 61.1246 -61.1364 -179.7902 -0.2011 179.8274 -0.1838 1.8837 -178.1275 0.2683 -179.635 178.1677 -1.7357 -127.0319 63.0934 24.237 -145.6377 -5.5672 174.7597 -155.8021 24.5249 71.5459 -47.3177 -168.2167 -42.9277 -161.7912 77.3098 -165.3324 75.804 -45.095 -177.884 -57.5971 62.8847 -60.1209 60.166 -179.3522 63.6447 -176.0685 -55.5866 64.7311 -174.8831 -56.5363 -57.7132 62.6726 -178.9806 179.0773 -60.5369 57.8099 167.7821 -71.6412 48.99 -71.8826 48.6941 169.3252 48.7442 169.3209 -70.048 -50.0852 70.8705 -173.4535 -173.0043 -52.0486 63.6274 67.2161 -171.8282 -56.1523 179.587 -64.2155 55.4842 56.0629 172.2603 -68.04 -59.8701 56.3273 176.027 3.3743 -176.612 -176.7418 3.272 -179.7918 0.5707 -0.517 179.8455 -179.7343 2.1325 1.0578 -177.0755 0.0253 -179.66 -179.9868 0.328 179.433 -0.462 -0.9302 179.1747 -0.6417 179.8266 177.4931 -2.0385 -179.0255 1.917 0.8645 -178.193 0.1364 -179.8173 179.811 -0.1426 -0.3036 178.7297 179.2414 -1.7253 -177.9791 1.5458 3.0026 -177.4724 -0.247 179.7078 179.6456 -0.3996 -59.6025 60.5904 -179.5192 120.5188 -119.2883 0.6021 1.9695 171.3007 -177.5476 -8.2164 179.8732 -1.1005 10.92 -170.0537 18.4137 -160.9726 -161.905 18.7087 179.4842 -0.5326 -1.0988 178.8845 -179.6896 2.292 0.9359 -177.0826 -179.5471 0.4647 0.4703 -179.5179 -0.153 -179.5238 177.9063 -1.4645 -0.0515 -179.6573 179.9378 0.332 179.9322 -0.4887 -0.6912 178.888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00037 0.00134 0.00196 0.00300 0.00314 0.00363 0.00390 0.00395 0.00441 0.00507 0.00552 0.00570 0.00584 0.00689 0.00735 0.00759 0.00820 0.00876 0.00912 0.01011 0.01067 0.01155 0.01291 0.01317 0.01434 0.01521 0.01595 0.01715 0.01736 0.01765 0.01815 0.01831 0.01860 0.01893 0.01959 0.02085 0.02213 0.02262 0.02290 0.02418 0.02566 0.02619 0.02633 0.02726 0.02872 0.02911 0.02981 0.03009 0.03274 0.04074 0.04360 0.04392 0.04435 0.04476 0.04548 0.04659 0.04810 0.04883 0.05121 0.05182 0.05323 0.05616 0.05743 0.05746 0.05757 0.05794 0.06241 0.06321 0.06807 0.06975 0.07466 0.07488 0.08181 0.08726 0.08730 0.08784 0.08805 0.08816 0.09464 0.10088 0.10433 0.10814 0.10876 0.11007 0.11173 0.11395 0.11622 0.11863 0.12039 0.12207 0.12346 0.12393 0.12585 0.12646 0.13085 0.13135 0.13191 0.13944 0.14267 0.14586 0.14774 0.14859 0.15493 0.15635 0.16246 0.16499 0.16934 0.17379 0.17694 0.17797 0.18067 0.18392 0.18435 0.18499 0.18510 0.18732 0.18895 0.18942 0.19068 0.19250 0.19442 0.19482 0.19564 0.20426 0.20598 0.21010 0.21043 0.21894 0.21988 0.22043 0.22145 0.22301 0.22433 0.22517 0.22639 0.22979 0.23134 0.24086 0.24433 0.24620 0.25751 0.26776 0.27212 0.27861 0.28026 0.28143 0.28509 0.29181 0.29268 0.30647 0.31942 0.32019 0.32126 0.32443 0.32568 0.32617 0.32677 0.32843 0.33017 0.33147 0.33235 0.33336 0.33376 0.33946 0.34095 0.34123 0.34172 0.34289 0.34325 0.34356 0.34532 0.34607 0.34718 0.34802 0.34971 0.35141 0.35432 0.35621 0.35761 0.36444 0.36491 0.36624 0.36663 0.36941 0.37053 0.37074 0.37529 0.37549 0.37658 0.38077 0.38101 0.38904 0.40169 0.40172 0.40287 0.40614 0.40982 0.41403 0.42106 0.42216 0.43853 0.44198 0.44741 0.44849 0.45697 0.45868 0.46394 0.46661 0.47171 0.47368 0.47749 0.50091 0.50162 0.51867 0.52138 0.52209 0.53551 0.54172 0.68384 0.76835 0.78994 0.81906 Angle between quadratic step and forces= 76.94 degrees. 1 2 0.00001717 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 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 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 2.74681 2.67686 2.69534 2.69042 2.72656 2.58298 2.66135 2.59895 2.67561 1.82765 2.31004 2.57601 2.68474 2.38126 2.32033 2.33624 2.57849 2.69382 2.57575 1.82912 2.61563 2.57701 1.90794 2.68628 2.58492 1.91526 2.93328 2.89077 2.90740 2.92120 2.07366 2.90149 2.06526 2.88801 2.07465 2.07615 2.06716 2.05929 2.06640 2.05984 2.06768 2.06691 2.06342 2.07408 2.07573 2.73855 2.63700 2.65609 2.62876 2.63787 2.04866 2.62667 2.04478 2.65301 2.66504 2.04188 2.64655 2.05080 2.79179 2.63512 2.82439 2.04296 2.68460 2.67881 2.07077 2.07094 2.06305 2.83810 2.65881 2.64123 2.62711 2.04514 2.64043 2.04947 2.67676 2.63218 2.05420 2.06036 2.07150 2.07145 2.05178 1.98891 2.04408 2.08379 1.88551 2.12903 2.05427 1.90274 1.92331 2.16432 2.19494 2.18606 1.95948 2.03078 1.91182 1.81912 1.93259 1.93476 1.95121 1.91008 1.90924 1.86464 1.92340 1.97177 1.89321 1.90155 1.95215 1.88207 1.88330 1.93952 1.89044 1.91552 1.96330 1.88689 1.95430 1.92925 1.86747 1.86028 1.86879 1.92393 1.94930 1.87062 1.91569 1.93276 1.92578 1.93063 1.91170 1.89675 1.89160 1.90681 1.97403 1.92064 1.90523 1.87819 1.89880 1.88476 1.86507 1.95798 1.94106 1.89994 1.90445 1.89433 2.15157 1.94445 2.18716 2.01155 2.16584 2.10572 2.15657 1.87200 2.25461 2.08284 2.09844 2.10189 2.07419 2.10500 2.10353 2.04186 2.12587 2.11545 1.87292 2.18273 2.22752 2.12642 2.10442 2.05231 2.06156 2.08957 2.13193 1.87269 2.13391 2.27659 1.88385 2.21743 2.18190 2.12363 2.14921 2.01031 2.01758 2.08366 2.16707 1.94765 1.94786 1.91941 1.87474 1.88614 1.88567 1.99764 2.03126 2.25417 2.15560 2.11539 2.01217 2.04262 2.16215 2.07837 2.11492 2.05427 2.11400 2.09690 2.11098 2.07480 2.18560 2.01577 2.08182 2.10764 2.09593 2.07957 2.04219 2.15442 2.08656 1.84851 1.94533 1.94546 1.90905 1.90898 1.90544 0.95425 3.02533 -1.20560 -3.07274 -1.04357 1.11286 2.52499 -1.61835 0.44502 3.07934 0.99836 -1.12700 -1.51963 2.62597 0.55792 0.05709 -3.08648 -1.44052 2.77847 0.67841 -2.84788 0.30686 -1.15729 2.99071 0.94662 -3.12419 0.01556 3.03456 -0.12151 -0.00376 3.13763 3.14150 1.06683 -1.06703 -3.13793 -0.00351 3.13858 -0.00321 0.03288 -3.10891 0.00468 -3.13522 3.10961 -0.03029 -2.21712 1.10119 0.42301 -2.54186 -0.09717 3.05013 -2.71926 0.42804 1.24871 -0.82585 -2.93593 -0.74923 -2.82379 1.34931 -2.88560 1.32303 -0.78706 -3.10466 -1.00526 1.09755 -1.04931 1.05009 -3.13029 1.11081 -3.07297 -0.97017 1.12977 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-3.10466 -1.00526 1.09755 -1.04931 1.05009 -3.13029 1.11081 -3.07297 -0.97017 1.12977 -3.05229 -0.98674 -1.00728 1.09384 -3.12380 3.12549 -1.05657 1.00897 2.92835 -1.25037 0.85504 -1.25459 0.84987 2.95528 0.85075 2.95521 -1.22257 -0.87415 1.23693 -3.02733 -3.01949 -0.90842 1.11051 1.17314 -2.99897 -0.98004 3.13439 -1.12077 0.96838 0.97848 3.00651 -1.18752 -1.04493 0.98310 3.07225 0.05889 -3.08246 -3.08473 0.05711 -3.13796 0.00996 -0.00902 3.13890 -3.13696 0.03722 0.01846 -3.09055 0.00044 -3.13566 -3.14136 0.00573 3.13170 -0.00806 -0.01623 3.12719 -0.01120 3.13857 3.09784 -0.03558 -3.12458 0.03346 0.01509 -3.11006 0.00238 -3.13840 3.13829 -0.00249 -0.00530 3.11942 3.12835 -0.03011 -3.10632 0.02698 0.05241 -3.09748 -0.00431 3.13649 3.13541 -0.00697 -1.04028 1.05749 -3.13322 2.10343 -2.08199 0.01049 0.03437 2.98976 -3.09879 -0.14340 3.13938 -0.01921 0.19059 -2.96800 0.32138 -2.80950 -2.82577 0.32653 3.13259 -0.00929 -0.01918 3.12212 -3.13618 0.04000 0.01633 -3.09067 -3.13369 0.00811 0.00821 -3.13318 -0.00267 -3.13328 3.10505 -0.02556 -0.00090 -3.13561 3.14051 0.00579 3.14041 -0.00853 -0.01206 3.12218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000091 0.000017 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.457982e-12 Optimization completed on the basis of negligible forces. -- 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 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 24 24 25 26 26 27 27 28 29 29 30 30 31 32 32 33 34 35 36 36 36 38 39 39 40 40 41 41 42 43 43 45 45 45 15 19 16 22 17 23 19 24 18 56 23 28 37 34 37 38 42 45 44 73 25 32 62 35 38 69 16 20 21 17 46 18 47 19 48 49 50 51 52 53 54 55 57 58 59 25 26 27 29 28 60 30 61 31 33 64 31 63 34 33 36 65 35 37 66 67 68 39 40 41 42 70 43 71 44 44 72 74 75 76 1.4535 1.4165 1.4263 1.4237 1.4428 1.3669 1.4083 1.3753 1.4159 0.9672 1.2224 1.3632 1.4207 1.2601 1.2279 1.2363 1.3645 1.4255 1.363 0.9679 1.3841 1.3637 1.0096 1.4215 1.3679 1.0135 1.5522 1.5297 1.5385 1.5458 1.0973 1.5354 1.0929 1.5283 1.0979 1.0987 1.0939 1.0897 1.0935 1.09 1.0942 1.0938 1.0919 1.0976 1.0984 1.4492 1.3954 1.4055 1.3911 1.3959 1.0841 1.39 1.082 1.4039 1.4103 1.0805 1.4005 1.0852 1.4774 1.3944 1.4946 1.0811 1.4206 1.4176 1.0958 1.0959 1.0917 1.5019 1.407 1.3977 1.3902 1.0822 1.3973 1.0845 1.4165 1.3929 1.087 1.0903 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 15 16 17 19 18 28 42 44 25 25 32 35 35 38 1 1 1 16 16 20 2 2 2 15 15 17 3 3 3 16 16 18 5 5 5 17 17 19 1 1 1 4 4 18 15 15 15 50 50 51 15 15 15 53 53 54 2 2 2 57 57 58 3 3 6 4 4 26 13 13 23 24 24 28 24 24 30 7 7 26 25 25 33 27 27 31 28 28 30 13 13 33 29 29 32 8 8 31 14 14 34 32 32 32 66 66 67 7 7 9 10 10 14 38 38 40 39 39 42 39 39 43 11 11 40 41 41 44 12 12 42 11 11 11 74 74 75 1 2 3 4 5 7 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 45 45 45 19 22 23 24 56 37 45 73 32 62 62 38 69 69 16 20 21 20 21 21 15 17 46 17 46 46 16 18 47 18 47 47 17 19 48 19 48 48 4 18 49 18 49 49 50 51 52 51 52 52 53 54 55 54 55 55 57 58 59 58 59 59 6 25 25 26 27 27 23 29 29 28 60 60 30 61 61 26 31 31 33 64 64 31 63 63 30 34 34 33 36 36 32 65 65 31 35 35 34 37 37 66 67 68 67 68 68 9 35 35 14 39 39 40 41 41 42 70 70 43 71 71 40 44 44 44 72 72 42 43 43 74 75 76 75 76 76 117.5583 113.9559 117.1174 119.3926 108.032 121.9847 117.7011 109.019 110.1976 124.0065 125.7606 125.2522 112.2699 116.3553 109.5395 104.228 110.7294 110.8536 111.796 109.4397 109.3914 106.836 110.2026 112.974 108.4728 108.9511 111.8502 107.8347 107.905 111.1261 108.3143 109.7512 112.4889 108.111 111.9731 110.5379 106.9979 106.5862 107.0738 110.2328 111.6867 107.1786 109.7607 110.739 110.3393 110.6172 109.5325 108.6756 108.3807 109.2521 113.1033 110.0445 109.1619 107.6126 108.7935 107.9887 106.8604 112.1839 111.2146 108.8586 109.117 108.5372 123.276 111.409 125.3149 115.2531 124.0936 120.649 123.5625 107.2577 129.1798 119.3381 120.2315 120.4294 118.8424 120.6073 120.5236 116.9902 121.8035 121.2062 107.3104 125.0611 127.6276 121.8349 120.5747 117.5888 118.1186 119.7236 122.1508 107.2971 122.2639 130.439 107.9366 127.0495 125.0139 121.6753 123.1407 115.1822 115.5989 119.3851 124.1642 111.592 111.6039 109.9739 107.4145 108.0679 108.0408 114.4565 116.3826 129.1545 123.5071 121.2031 115.289 117.0333 123.8818 119.0821 121.1758 117.701 121.1232 120.1436 120.9503 118.877 125.2254 115.4952 119.2794 120.7586 120.0879 119.1506 117.0087 123.4389 119.5511 105.9119 111.459 111.4668 109.3803 109.3763 109.1736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 19 19 19 15 15 15 22 22 22 16 16 16 23 23 23 17 17 24 24 24 19 19 56 56 56 37 37 28 28 45 45 42 42 42 73 73 32 32 62 62 25 25 62 62 38 38 69 69 35 35 69 69 1 1 1 20 20 20 21 21 21 1 1 1 16 16 16 21 21 21 1 1 1 16 16 16 20 20 20 2 2 2 15 15 15 46 46 46 3 3 3 16 16 16 47 47 47 5 5 5 17 17 17 48 48 48 3 3 6 6 4 4 27 27 4 4 26 26 13 13 23 23 24 24 60 60 24 24 61 61 7 7 26 26 25 25 64 64 27 27 63 63 28 28 30 30 13 13 36 36 13 13 13 33 33 33 8 8 31 31 14 14 34 34 10 10 14 14 38 38 41 41 38 38 40 40 39 39 70 70 39 39 71 71 11 11 40 40 41 41 72 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 7 7 7 7 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 32 32 34 34 34 34 35 35 35 35 38 38 38 38 39 39 39 39 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 15 15 15 19 19 19 16 16 16 22 22 22 17 17 17 23 23 19 19 19 24 24 18 18 18 28 28 37 37 42 42 45 45 45 44 44 25 25 25 25 32 32 32 32 35 35 35 35 38 38 38 38 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 31 31 31 31 33 33 33 33 31 31 31 31 34 34 34 34 33 33 33 33 36 36 36 36 36 36 35 35 35 35 37 37 37 37 39 39 39 39 40 40 40 40 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 44 44 44 16 20 21 4 18 49 15 17 46 57 58 59 16 18 47 6 25 1 18 49 26 27 17 19 48 26 31 9 35 40 44 74 75 76 42 43 23 29 23 29 33 36 33 36 34 37 34 37 10 39 10 39 2 17 46 2 17 46 2 17 46 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 3 18 47 3 18 47 3 18 47 5 19 48 5 19 48 5 19 48 1 4 49 1 4 49 1 4 49 13 29 13 29 28 60 28 60 30 61 30 61 33 64 33 64 7 31 7 31 31 63 31 63 30 34 30 34 32 65 32 65 28 34 28 34 8 35 8 35 29 65 29 65 66 67 68 66 67 68 14 37 14 37 7 9 7 9 40 41 40 41 42 70 42 70 43 71 43 71 11 44 11 44 44 72 44 72 12 43 12 43 12 42 12 54.6746 173.3387 -69.0757 -176.0549 -59.7919 63.7621 144.6712 -92.7248 25.4978 176.4331 57.2021 -64.5723 -87.0681 150.4569 31.9664 3.2709 -176.8424 -82.5359 159.1944 38.8699 -163.1716 17.5818 -66.308 171.3552 54.2371 -179.0029 0.8915 173.8676 -6.9618 -0.2154 179.7731 179.9944 61.1246 -61.1364 -179.7902 -0.2011 179.8274 -0.1838 1.8837 -178.1275 0.2683 -179.635 178.1677 -1.7357 -127.0319 63.0934 24.237 -145.6377 -5.5672 174.7597 -155.8021 24.5249 71.5459 -47.3177 -168.2167 -42.9277 -161.7912 77.3098 -165.3324 75.804 -45.095 -177.884 -57.5971 62.8847 -60.1209 60.166 -179.3522 63.6447 -176.0685 -55.5866 64.7311 -174.8831 -56.5363 -57.7132 62.6726 -178.9806 179.0773 -60.5369 57.8099 167.7821 -71.6412 48.99 -71.8826 48.6941 169.3252 48.7442 169.3209 -70.048 -50.0852 70.8705 -173.4535 -173.0043 -52.0486 63.6274 67.2161 -171.8282 -56.1523 179.587 -64.2155 55.4842 56.0629 172.2603 -68.04 -59.8701 56.3273 176.027 3.3743 -176.612 -176.7418 3.272 -179.7918 0.5707 -0.517 179.8455 -179.7343 2.1325 1.0578 -177.0755 0.0253 -179.66 -179.9868 0.328 179.433 -0.462 -0.9302 179.1747 -0.6417 179.8266 177.4931 -2.0385 -179.0255 1.917 0.8645 -178.193 0.1364 -179.8173 179.811 -0.1426 -0.3036 178.7297 179.2414 -1.7253 -177.9791 1.5458 3.0026 -177.4724 -0.247 179.7078 179.6456 -0.3996 -59.6025 60.5904 -179.5192 120.5188 -119.2883 0.6021 1.9695 171.3007 -177.5476 -8.2164 179.8732 -1.1005 10.92 -170.0537 18.4137 -160.9726 -161.905 18.7087 179.4842 -0.5326 -1.0988 178.8845 -179.6896 2.292 0.9359 -177.0826 -179.5471 0.4647 0.4703 -179.5179 -0.153 -179.5238 177.9063 -1.4645 -0.0515 -179.6573 179.9378 0.332 179.9322 -0.4887 -0.6912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d,p) (6D, 7F) 76 76 76 1.00e+00 60 T 0.1346661 0.0204848 0.0189976 1 -2212.37129590 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 231 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 228 vectors produced by pass 0 Test12= 1.09D-13 1.00D-09 XBig12= 5.82D+02 1.21D+01. AX will form 72 AO Fock derivatives at one time. 228 vectors produced by pass 1 Test12= 1.09D-13 1.00D-09 XBig12= 1.02D+02 1.94D+00. 228 vectors produced by pass 2 Test12= 1.09D-13 1.00D-09 XBig12= 9.27D-01 1.07D-01. 228 vectors produced by pass 3 Test12= 1.09D-13 1.00D-09 XBig12= 5.90D-03 4.46D-03. 228 vectors produced by pass 4 Test12= 1.09D-13 1.00D-09 XBig12= 1.52D-05 2.16D-04. 178 vectors produced by pass 5 Test12= 1.09D-13 1.00D-09 XBig12= 1.84D-08 7.50D-06. 49 vectors produced by pass 6 Test12= 1.09D-13 1.00D-09 XBig12= 1.95D-11 2.66D-07. 3 vectors produced by pass 7 Test12= 1.09D-13 1.00D-09 XBig12= 2.00D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1370 with 231 vectors. Isotropic polarizability for W= 0.000000 524.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT27927.800S 2021-09-15T03:59:25.000 -19.15866 -19.15853 -19.15577 -19.13790 -19.10265 -19.09682 -19.08479 -14.38631 -14.34831 -10.32312 -10.29586 -10.28615 -10.27721 -10.25537 -10.25522 -10.25406 -10.25283 -10.25205 -10.25034 -10.24657 -10.24654 -10.23563 -10.23502 -10.22982 -10.22925 -10.21961 -10.19464 -10.19360 -10.19306 -10.19149 -10.19137 -10.18968 -10.18854 -10.18605 -10.18583 -10.18556 -10.18289 -10.17870 -10.17688 -10.17364 -1.10510 -1.09172 -1.08207 -1.07423 -1.05384 -1.04300 -1.03092 -1.02305 -1.01788 -1.01347 -0.98913 -0.98632 -0.98046 -0.90653 -0.85273 -0.85199 -0.80967 -0.80092 -0.78286 -0.77537 -0.76907 -0.75948 -0.75070 -0.74670 -0.73315 -0.71385 -0.71088 -0.69575 -0.69152 -0.68161 -0.65204 -0.64021 -0.63650 -0.62311 -0.61556 -0.60492 -0.60422 -0.59404 -0.58766 -0.57269 -0.57088 -0.56175 -0.55535 -0.54900 -0.54132 -0.52982 -0.52794 -0.51370 -0.50514 -0.50198 -0.49686 -0.49166 -0.48760 -0.47934 -0.47796 -0.46701 -0.46634 -0.45709 -0.45565 -0.45270 -0.44890 -0.44667 -0.44283 -0.44039 -0.43784 -0.43626 -0.43074 -0.43002 -0.42619 -0.42382 -0.42254 -0.41830 -0.41525 -0.41017 -0.40590 -0.40485 -0.40310 -0.39842 -0.39452 -0.39105 -0.38896 -0.38791 -0.38497 -0.38121 -0.37971 -0.37767 -0.37606 -0.37385 -0.37136 -0.36346 -0.36080 -0.35765 -0.35218 -0.34987 -0.34472 -0.34189 -0.34049 -0.33392 -0.33242 -0.32791 -0.31788 -0.31568 -0.30826 -0.29958 -0.28899 -0.28220 -0.26916 -0.26660 -0.25648 -0.25582 -0.25357 -0.24678 -0.23972 -0.23631 -0.22331 -0.22198 -0.21948 -0.21334 -0.17599 -0.03248 -0.02704 -0.01613 0.00305 0.00673 0.04287 0.05823 0.06319 0.07044 0.07373 0.08009 0.08037 0.09284 0.09786 0.10638 0.10962 0.11302 0.11648 0.12122 0.12177 0.12627 0.12852 0.13295 0.13632 0.14265 0.14929 0.15089 0.15634 0.15949 0.16093 0.16360 0.16479 0.16855 0.17110 0.17377 0.17550 0.17694 0.17761 0.17946 0.18410 0.18453 0.18526 0.19138 0.19731 0.20106 0.20346 0.20558 0.20834 0.21299 0.21759 0.21937 0.22451 0.22983 0.23151 0.23459 0.24431 0.24685 0.24972 0.25985 0.26422 0.26791 0.26918 0.27452 0.28019 0.28132 0.29331 0.29907 0.30073 0.31175 0.31476 0.32193 0.32576 0.32685 0.33093 0.34518 0.35823 0.36535 0.37073 0.37912 0.39014 0.39532 0.40520 0.41324 0.41507 0.44635 0.46273 0.46760 0.47415 0.48138 0.48329 0.49378 0.50116 0.50238 0.50391 0.51149 0.51222 0.51302 0.52451 0.52634 0.52728 0.53068 0.53186 0.53823 0.54060 0.54167 0.54650 0.54960 0.55076 0.55463 0.55571 0.55828 0.56870 0.57267 0.57502 0.57572 0.58055 0.58257 0.58466 0.58535 0.58696 0.58876 0.59163 0.59748 0.59952 0.60126 0.60634 0.60784 0.60996 0.61676 0.61817 0.62335 0.62667 0.62848 0.63054 0.64228 0.64480 0.64623 0.64825 0.65170 0.65864 0.65940 0.66529 0.66741 0.67257 0.67506 0.68214 0.68638 0.68776 0.69193 0.69582 0.69783 0.70550 0.71128 0.72110 0.72898 0.73403 0.74356 0.74678 0.74695 0.74854 0.75861 0.76145 0.76746 0.77108 0.77413 0.77880 0.78203 0.79060 0.79912 0.80253 0.80561 0.80760 0.81170 0.81567 0.81695 0.82039 0.82123 0.82611 0.82705 0.82776 0.83337 0.83968 0.84685 0.85163 0.85414 0.85596 0.85843 0.86214 0.86361 0.86682 0.87825 0.88016 0.88210 0.88552 0.88727 0.89061 0.89706 0.90045 0.90451 0.91328 0.91537 0.92291 0.92988 0.93412 0.93709 0.94073 0.94461 0.94659 0.94819 0.95320 0.95636 0.96515 0.97077 0.97445 0.97573 0.97662 0.98358 0.98620 0.99102 1.00138 1.00268 1.00840 1.01942 1.02594 1.03003 1.03203 1.03617 1.03935 1.04485 1.05005 1.05350 1.05496 1.06073 1.06601 1.07013 1.08166 1.08382 1.08710 1.08972 1.10910 1.11568 1.12100 1.12428 1.13353 1.13490 1.14536 1.15298 1.15700 1.16383 1.17290 1.17388 1.18381 1.19005 1.19836 1.20637 1.20654 1.20993 1.21614 1.22477 1.23771 1.23987 1.24898 1.25030 1.25366 1.26200 1.26487 1.27663 1.28147 1.28656 1.29558 1.30174 1.31634 1.32080 1.32696 1.32888 1.33288 1.33516 1.34323 1.34706 1.35028 1.35202 1.36031 1.36874 1.37279 1.37936 1.38482 1.39452 1.39858 1.39992 1.40463 1.40829 1.41671 1.41867 1.42040 1.42613 1.43144 1.44227 1.44665 1.44937 1.46107 1.46231 1.46772 1.48012 1.48384 1.48629 1.50390 1.50715 1.51444 1.52941 1.53891 1.55158 1.55672 1.56798 1.58246 1.58489 1.58619 1.58909 1.61513 1.62550 1.63872 1.64966 1.65174 1.67489 1.68060 1.68361 1.69024 1.69904 1.70342 1.70898 1.71348 1.72105 1.73314 1.73842 1.74323 1.74950 1.75409 1.75802 1.75942 1.76005 1.76925 1.77436 1.77463 1.78867 1.79070 1.79698 1.80358 1.80455 1.81179 1.82031 1.82075 1.82470 1.83242 1.83666 1.84219 1.84850 1.85091 1.85279 1.85693 1.86013 1.86677 1.87112 1.87201 1.87617 1.88459 1.88593 1.88860 1.89277 1.89421 1.89521 1.89977 1.90073 1.90407 1.90775 1.91153 1.91899 1.91974 1.93023 1.93788 1.94022 1.94366 1.94653 1.95234 1.95510 1.96026 1.96311 1.97065 1.97616 1.97746 1.98086 1.99374 1.99887 2.00424 2.00669 2.01337 2.01907 2.02134 2.02586 2.02632 2.02878 2.02915 2.03468 2.03603 2.04152 2.04217 2.04397 2.04740 2.05149 2.05333 2.06112 2.06406 2.06697 2.07089 2.07752 2.07913 2.08068 2.09131 2.09629 2.10479 2.10670 2.10845 2.11759 2.11820 2.11998 2.12995 2.13167 2.13591 2.14201 2.14380 2.14909 2.15593 2.16322 2.16763 2.17722 2.18165 2.18818 2.19177 2.20076 2.21544 2.22220 2.23199 2.23942 2.24576 2.24767 2.26014 2.26333 2.26776 2.27146 2.27769 2.28685 2.28868 2.30158 2.31545 2.31682 2.32021 2.32519 2.33947 2.34748 2.35360 2.35910 2.36019 2.36185 2.37384 2.37597 2.38066 2.38554 2.39153 2.39808 2.40004 2.40194 2.41750 2.42282 2.44176 2.45041 2.45217 2.45521 2.45545 2.46736 2.47161 2.47451 2.48553 2.48889 2.50069 2.50810 2.51403 2.51897 2.52925 2.53276 2.54001 2.54127 2.54848 2.55097 2.55532 2.56267 2.56432 2.56788 2.57553 2.58451 2.58572 2.59058 2.59327 2.59685 2.60464 2.60754 2.61935 2.62541 2.62592 2.62952 2.63541 2.64244 2.64359 2.64573 2.65876 2.66408 2.66991 2.67974 2.68278 2.68833 2.69151 2.70057 2.70133 2.70519 2.71102 2.71461 2.71961 2.73214 2.73404 2.73612 2.74199 2.74846 2.74874 2.75106 2.75708 2.76638 2.77205 2.77519 2.78439 2.79057 2.79613 2.80280 2.80574 2.80723 2.82035 2.82644 2.83156 2.84421 2.84605 2.85786 2.86217 2.86546 2.86886 2.87876 2.87924 2.88788 2.89808 2.89868 2.90613 2.91161 2.91741 2.93648 2.94237 2.96461 2.96745 2.97176 2.98009 2.99343 2.99552 3.00282 3.00846 3.02980 3.03437 3.04431 3.05359 3.08065 3.08761 3.09792 3.10174 3.12095 3.12450 3.12947 3.13933 3.15585 3.17159 3.17596 3.18294 3.19204 3.20738 3.21646 3.21891 3.23342 3.25212 3.27855 3.28999 3.29796 3.30267 3.32653 3.35326 3.37676 3.38607 3.40703 3.40723 3.41549 3.42268 3.42467 3.43696 3.44099 3.44464 3.44936 3.46353 3.46896 3.47021 3.47779 3.48055 3.48525 3.49885 3.50941 3.52824 3.55433 3.58371 3.70996 3.78687 3.79450 3.92375 3.98545 3.99288 4.00923 4.05801 4.08180 4.09843 4.09946 4.12647 4.13493 4.15517 4.16041 4.17805 4.18787 4.20287 4.23404 4.24814 4.25706 4.31376 4.34993 4.38345 4.39559 4.41799 4.44163 4.44626 4.45918 4.46969 4.47400 4.48074 4.52187 4.54711 4.57185 4.61274 4.64837 4.65483 4.70318 4.71807 4.72890 4.75447 4.78614 4.86404 4.89363 4.90943 4.92812 5.00162 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 O O O O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.551957 -0.513378 -0.523672 -0.558976 -0.573918 -0.550870 -0.562761 -0.664932 -0.589849 -0.585272 -0.537574 -0.572270 -0.580351 -0.597290 0.247000 0.173494 0.114340 0.147157 0.428695 -0.313235 -0.337248 -0.081972 0.609885 0.330155 0.222542 -0.186043 -0.132947 0.287659 -0.136418 -0.165798 0.047073 0.308002 -0.190599 0.351694 0.056060 -0.384155 0.520863 0.542048 0.021793 -0.174203 -0.151080 0.329886 -0.148908 0.293254 -0.090431 0.109590 0.131066 0.118425 0.103447 0.112485 0.122022 0.110841 0.123541 0.118346 0.120376 0.335122 0.125926 0.112729 0.113114 0.104351 0.114997 0.297681 0.099977 0.108038 0.100267 0.139773 0.140107 0.137603 0.265600 0.110324 0.105964 0.111196 0.345982 0.133453 0.125965 0.126203 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 O O O O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.551957 -0.513378 -0.523672 -0.558976 -0.238795 -0.550870 -0.562761 -0.664932 -0.589849 -0.585272 -0.537574 -0.226288 -0.282670 -0.331689 0.247000 0.283084 0.245406 0.265582 0.532142 0.032113 0.025014 0.269797 0.609885 0.330155 0.222542 -0.081692 -0.017950 0.287659 -0.028380 -0.065821 0.047073 0.308002 -0.090332 0.351694 0.056060 0.033329 0.520863 0.542048 0.021793 -0.063880 -0.045116 0.329886 -0.037712 0.293254 0.295190 -1.00000 680.388 -77.469 452.197 40.203 -22.316 440.041 724.180 -61.564 569.087 38.172 -28.824 504.706 -0.0026 0.0012 0.0017 1.9678 2.8208 3.2390 7.3903 11.6528 17.0076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2575 11.5630 16.9781 17.9870 21.9202 25.8335 35.9910 38.6945 48.6253 63.2677 69.3960 75.7415 82.0774 82.6206 88.0854 90.8084 92.9568 108.1199 118.9141 123.2928 131.5124 144.3328 147.8583 151.6877 170.8430 176.4079 185.5043 194.4325 195.1467 206.9387 208.4857 225.2639 243.8250 252.7233 258.8287 263.2754 271.8657 281.3361 284.5285 295.3022 300.9012 305.3492 310.6079 326.6583 332.9783 337.7825 348.1619 351.6494 361.1244 369.0625 375.9265 382.1783 410.6891 421.6019 427.7910 456.5759 460.1536 472.1397 474.1436 483.5082 500.5986 518.6140 535.7200 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