Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 13-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 44 44 103 104 484 (5D, 7F) def2SVP 126 126 C1[X(C22H16BIN3O)] C1[X(C22H16BIN3O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 459.97036999999983 0 2 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;35,34,36,33,37,38,44/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3C3C3C3HHHHHI/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s37;s38;/rC:2.7364,.0001,-.4686;3.952,.0004,-.3387;-.257,-.0006,-.7823;-2.4774,1.1698,-.9406;-2.4771,-1.1717,-.9396;-3.8559,1.1908,-1.0041;-1.8647,2.0745,-.9121;-3.8556,-1.1932,-1.003;-1.8642,-2.0763,-.9104;-4.5791,-.0013,-1.0341;-4.3563,2.1596,-1.0291;-4.3557,-2.1621,-1.0271;-5.6693,-.0015,-1.0819;-1.7648,-.0008,-.9019;1.9802,-1.2723,-.5462;1.9796,1.2722,-.5469;.5689,1.3308,-.7005;.5695,-1.3316,-.6997;2.7246,2.454,-.4537;2.0814,3.6768,-.5109;.6913,3.661,-.6634;-.0231,2.5541,-.7538;3.8066,2.3679,-.335;2.6258,4.6196,-.4402;.1331,4.6034,-.7135;.6928,-3.6617,-.6613;2.0829,-3.6768,-.5088;2.7256,-2.4537,-.4523;-.022,-2.5551,-.7523;3.8076,-2.3671,-.3337;.135,-4.6043,-.7108;2.6277,-4.6193,-.4376;.3975,-1.0474,2.3022;1.785,-1.0505,2.4479;2.4812,.1556,2.524;1.7899,1.3657,2.4532;.4027,1.3688,2.307;-.2936,.1622,2.2319;-.1512,-1.9984,2.2426;2.3295,-2.0043,2.504;3.5747,.1532,2.6395;2.339,2.3166,2.5132;-.1423,2.3224,2.2512;-2.382,.1674,2.0121; /usr/local/CompChem/Gaussian/g16/g16 Output=17_adduct_PhI.log chk=17_adduct_PhI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 26 26 26 27 27 28 33 33 33 34 34 35 35 36 36 37 37 38 2 15 16 35 14 17 18 6 7 14 8 9 14 10 11 10 12 13 18 28 34 17 19 36 22 37 29 33 20 23 21 24 22 25 27 29 31 28 32 30 34 38 39 35 40 36 41 37 42 38 43 44 1.2225 1.4822 1.4822 3.0075 1.5125 1.5689 1.5689 1.3801 1.093 1.371 1.3801 1.093 1.371 1.3946 1.0907 1.3946 1.0907 1.0912 1.4203 1.4001 3.0086 1.4202 1.4001 3.0076 1.3601 3.0124 1.3601 3.0202 1.3828 1.0919 1.3986 1.091 1.3204 1.0964 1.3986 1.3205 1.0964 1.3829 1.091 1.0919 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.0997 1.3948 1.0997 1.3951 1.0998 2.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 15 15 16 14 14 17 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 1 18 18 28 1 1 1 17 17 19 3 3 3 16 16 22 3 3 3 15 15 29 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 18 18 18 34 34 38 15 15 15 33 33 35 1 1 1 34 34 36 16 16 16 35 35 37 17 17 17 36 36 38 33 33 37 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 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 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 15 16 35 16 35 35 17 18 18 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 34 28 34 34 17 19 36 19 36 36 16 22 37 22 37 37 15 29 33 29 33 33 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 34 38 39 38 39 39 33 35 40 35 40 40 34 36 41 36 41 41 35 37 42 37 42 42 36 38 43 38 43 43 37 44 44 120.8694 120.8697 88.7764 118.2604 93.0481 87.9886 121.9438 121.9478 116.0942 123.2609 122.237 114.5014 123.2615 122.2366 114.5013 120.3943 118.216 121.3897 120.3944 118.2166 121.389 117.4507 121.2748 121.2744 121.3456 121.3471 117.2844 123.2482 116.6939 85.2811 120.0568 92.6503 91.7183 123.2493 116.6925 90.354 120.0572 92.5182 86.6123 119.5722 122.1458 91.9302 118.276 86.9814 90.2131 119.5716 122.1469 86.7006 118.2755 86.8568 95.6401 119.746 117.9005 122.3534 117.1833 121.9673 120.8494 123.6884 120.0835 116.2281 121.0491 123.6877 120.0861 116.2261 117.1835 120.8514 121.9651 119.7464 117.9025 122.351 121.05 92.6932 93.4247 83.8691 119.9985 119.9972 120.0043 87.7488 94.9144 87.4082 120.0086 119.9808 120.0106 86.752 92.0842 91.1468 119.9942 120.0128 119.993 89.5646 87.6076 92.8548 119.994 119.9811 120.0249 92.8517 87.8706 89.2886 120.0047 120.0113 119.984 120.0 120.008 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 2 2 2 16 16 16 35 35 35 2 2 2 15 15 15 35 35 35 2 2 2 15 15 15 16 16 16 17 17 18 18 14 14 14 18 18 18 14 14 14 17 17 17 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 1 28 28 28 34 34 34 1 1 18 18 34 34 1 1 1 18 18 18 28 28 28 1 1 1 19 19 19 36 36 36 1 1 17 17 36 36 1 1 1 17 17 17 19 19 19 3 16 37 3 3 3 16 16 16 22 22 22 3 15 33 3 3 3 15 15 15 29 29 29 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 18 18 18 38 38 38 39 39 39 18 18 34 34 39 39 15 15 15 33 33 33 40 40 40 1 1 1 34 34 34 41 41 41 16 16 16 35 35 35 42 42 42 17 17 36 36 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 35 35 35 35 35 35 35 35 35 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 34 34 34 34 34 34 34 34 34 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 36 36 36 36 36 36 36 36 36 22 22 22 37 37 37 37 37 37 37 37 37 29 29 29 33 33 33 33 33 33 33 33 33 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 18 28 34 18 28 34 18 28 34 17 19 36 17 19 36 17 19 36 34 36 41 34 36 41 34 36 41 4 5 4 5 16 22 37 16 22 37 15 29 33 15 29 33 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 33 3 29 33 3 29 33 27 30 27 30 27 30 33 35 40 33 35 40 33 35 40 3 22 37 3 22 37 3 22 37 20 23 20 23 20 23 35 37 42 35 37 42 35 37 42 21 21 21 36 38 43 36 38 43 36 38 43 26 26 26 34 38 39 34 38 39 34 38 39 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 15 35 40 15 35 40 15 35 40 37 44 37 44 37 44 1 36 41 1 36 41 1 36 41 16 37 42 16 37 42 16 37 42 17 38 43 17 38 43 17 38 43 33 44 33 44 33 44 -179.8577 0.5127 90.0642 0.3923 -179.2373 -89.6858 89.7459 -89.8836 -0.3322 179.8571 -0.5128 -86.8988 -0.3929 179.2372 92.8512 -92.773 86.8571 0.4711 -120.1346 119.9327 -0.1371 0.7153 -119.2174 120.7128 118.9166 -1.0161 -121.0859 -0.1714 -178.3867 178.4048 0.1895 178.038 -1.0514 90.4141 -0.6168 -179.7062 -88.2407 -178.0385 1.0516 -93.5392 0.6163 179.7063 85.1155 -179.8303 0.1395 -0.1422 179.8276 -177.7698 0.5152 1.9436 -179.7714 179.8404 -0.1302 0.1452 -179.8254 177.7683 -0.5167 -1.9516 179.7634 -0.2412 179.8553 179.79 -0.1136 0.2397 -179.8567 -179.7906 0.113 -0.5276 -179.6528 -84.9363 179.09 -0.0352 94.6813 85.5659 -93.5593 1.1572 179.5994 -0.2817 -0.0427 -179.9238 94.0177 -85.8634 120.6507 0.7179 -119.1913 -2.5039 -122.4367 117.6541 -122.7032 117.364 -2.5452 0.5287 179.6532 91.0362 -179.0894 0.035 -88.582 -91.5475 87.577 -1.04 -179.5996 0.2812 0.043 179.9238 -90.9081 88.9727 -1.0148 -121.0596 118.9833 122.2902 2.2453 -117.7117 -117.7348 122.2204 2.2633 179.0029 -0.0978 86.589 121.7623 1.8162 -118.2237 2.2435 -117.7026 122.2575 -116.0627 123.9912 3.9513 -179.0038 0.0976 -89.3614 -122.3798 -2.0989 117.7301 -2.4962 117.7847 -122.3863 115.6231 -124.096 -4.2669 -0.0588 179.8935 -179.9341 0.0182 -0.0033 179.9489 -179.9561 -0.0039 0.0845 -179.8694 0.0031 179.9553 -179.9494 0.0029 -0.0841 179.87 0.0587 179.9343 -179.893 -0.0174 1.1772 95.5533 -84.5258 -94.3437 0.0323 179.9532 85.651 -179.9729 -0.052 -95.0855 84.8888 0.0149 179.9892 -179.9798 -0.0055 -0.3532 90.1799 -89.8014 -90.5899 -0.0568 179.9619 89.4892 -179.9777 0.041 0.5004 87.4862 -92.5444 -86.9516 0.0341 -179.9964 93.0297 -179.9846 -0.0151 -1.0587 88.1279 -91.8847 -89.1735 0.0131 -179.9995 90.857 -179.9563 0.0311 92.0265 -87.9478 -0.0376 179.9881 179.975 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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 0.10000e-02 0.10000e-05 F 513 A 484 A 854 513 2933.9899409251 44 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 95 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00059 0.00120 0.00145 0.00274 0.00583 0.00672 0.00754 0.00954 0.01006 0.01109 0.01249 0.01592 0.01854 0.02055 0.02080 0.02138 0.02161 0.02178 0.02201 0.02209 0.02214 0.02225 0.02233 0.02243 0.02270 0.02281 0.02342 0.02408 0.02466 0.02471 0.02584 0.02781 0.02838 0.02926 0.03068 0.03086 0.03170 0.03230 0.03376 0.03609 0.04035 0.04364 0.05369 0.05727 0.06064 0.06674 0.07722 0.08188 0.08566 0.09144 0.10859 0.11675 0.12074 0.13051 0.13802 0.14178 0.14544 0.14772 0.15093 0.15599 0.15912 0.15994 0.16002 0.16011 0.16030 0.16046 0.16132 0.16263 0.16831 0.17865 0.18321 0.19300 0.20697 0.21608 0.22136 0.22407 0.22451 0.22877 0.24565 0.24753 0.25347 0.27194 0.32628 0.32756 0.33708 0.33721 0.33740 0.33847 0.34081 0.34084 0.34279 0.34492 0.34540 0.34669 0.34694 0.34703 0.34707 0.34735 0.34736 0.34811 0.35964 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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 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 2.31453 2.79725 2.79612 6.47988 2.86611 2.95713 2.95843 2.60880 2.06497 2.58622 2.60863 2.06524 2.58646 2.63324 2.06081 2.63399 2.06089 2.06230 2.68583 2.64605 6.42170 2.68449 2.64569 6.64151 2.57184 6.77208 2.57174 6.56417 2.61196 2.06336 2.64530 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0.00001 0.00002 -0.00006 -0.00002 0.00002 0.00006 0.00001 0.00004 0.00000 0.00001 0.00000 -0.00021 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00000 -0.00000 -0.00026 0.00000 -0.00005 -0.00001 0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00000 -0.00013 0.00009 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00015 0.00000 -0.00015 0.00001 -0.00000 0.00001 -0.00008 -0.00001 0.00015 -0.00005 0.00000 -0.00001 0.00014 0.00001 -0.00013 -0.00004 -0.00000 0.00000 -0.00010 0.00000 0.00015 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 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0.00004 0.00003 0.00007 0.00012 0.00010 0.00015 -0.00002 -0.00001 -0.00002 -0.00001 -0.00019 -0.00018 -0.00037 -0.00037 -0.00045 -0.00037 -0.00037 -0.00045 -0.00034 -0.00033 -0.00041 0.00005 0.00003 0.00014 0.00002 -0.00001 0.00010 0.00006 0.00003 0.00014 -0.00001 -0.00001 0.00002 0.00002 -0.00012 -0.00012 -0.00038 -0.00042 -0.00037 -0.00035 -0.00038 -0.00034 -0.00037 -0.00040 -0.00036 -0.00004 -0.00001 -0.00019 -0.00036 -0.00036 -0.00034 -0.00037 -0.00038 -0.00035 -0.00040 -0.00041 -0.00038 -0.00003 -0.00002 -0.00017 -0.00032 -0.00039 -0.00037 -0.00036 -0.00043 -0.00041 -0.00034 -0.00040 -0.00039 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00015 0.00005 0.00008 0.00011 0.00001 0.00003 0.00007 -0.00003 0.00000 0.00013 0.00011 -0.00003 -0.00006 -0.00000 -0.00003 0.00016 0.00015 0.00017 0.00003 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00017 0.00018 0.00018 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 0.00015 0.00011 0.00013 0.00004 -0.00000 0.00002 0.00004 -0.00000 0.00002 0.00007 0.00010 0.00003 0.00006 0.00001 0.00004 2.31453 2.79726 2.79612 6.47967 2.86611 2.95711 2.95843 2.60880 2.06496 2.58622 2.60863 2.06524 2.58646 2.63324 2.06081 2.63399 2.06089 2.06230 2.68583 2.64605 6.42165 2.68449 2.64569 6.64125 2.57185 6.77203 2.57173 6.56426 2.61196 2.06336 2.64530 2.06195 2.49248 2.07246 2.64450 2.49427 2.07229 2.61314 2.06176 2.06348 2.63576 2.63520 2.06204 2.63224 2.06337 2.63398 2.06305 2.63380 2.06352 2.63631 2.06151 3.98505 2.10934 2.10964 1.75341 2.06393 1.67320 1.25590 2.12701 2.12800 2.02818 2.15113 2.13276 1.99916 2.15154 2.13272 1.99886 2.09986 2.06390 2.11940 2.09976 2.06407 2.11935 2.05156 2.11588 2.11574 2.11623 2.11733 2.04963 2.15081 2.03693 1.43956 2.09510 1.41865 1.84739 2.15092 2.03674 1.84992 2.09508 1.35071 1.49125 2.08664 2.13211 1.59658 2.06415 1.77469 1.32378 2.08566 2.13365 1.31542 2.06369 1.71029 1.67403 2.09039 2.05785 2.13489 2.04498 2.12921 2.10898 2.15899 2.09507 2.02912 2.11270 2.15916 2.09520 2.02882 2.04474 2.10919 2.12925 2.09065 2.05773 2.13478 2.11299 1.37260 1.92229 1.41442 2.08051 2.09553 2.10710 1.77972 1.72973 1.17682 2.10156 2.08316 2.09829 1.43690 1.96890 1.29303 2.09106 2.09347 2.09838 1.20658 1.84242 1.64793 2.10213 2.09686 2.08407 1.30795 1.52197 1.87578 2.08018 2.09794 2.10506 2.11085 2.08529 2.08701 3.10788 -0.00547 1.80969 -0.00848 -3.12183 -1.30666 1.25948 -1.85387 -0.03871 -3.11267 -0.00324 -1.62566 0.00369 3.11311 1.49069 -1.51409 1.59534 -0.02708 -2.05055 2.15260 0.11727 0.09458 -1.98544 2.26241 2.15129 0.07127 -1.96407 0.05987 -3.08102 -3.08071 0.06159 -3.12206 0.04567 1.34025 0.01857 -3.09688 -1.80230 3.11767 -0.04532 -1.57732 -0.02296 3.09723 1.56523 -3.11658 0.01803 0.00651 3.14112 3.12956 -0.01271 -0.02905 3.11186 -3.13062 0.01295 -0.00168 -3.14130 -3.13198 0.01030 -0.00201 3.14026 0.00247 3.13961 -3.13192 0.00522 -0.00479 3.14125 3.13476 -0.00238 0.01864 -3.10241 -1.33685 3.13109 0.01004 1.77560 1.32772 -1.79332 -0.02776 3.10730 -0.02751 -0.00701 3.14137 1.54595 -1.58885 2.25893 0.09612 -1.98156 0.07004 -2.09277 2.11273 -2.00477 2.11560 0.03792 -0.00957 3.10689 1.70928 -3.11797 -0.00150 -1.39912 -1.77249 1.34398 -0.05364 -3.10023 0.03038 0.01028 3.14089 -1.25679 1.87382 0.06784 -1.97726 2.17327 2.18570 0.14060 -1.99207 -1.96523 2.27285 0.14019 3.10722 -0.00856 1.66392 2.24211 0.12594 -1.99065 0.13705 -1.97912 2.18748 -1.89670 2.27031 0.15373 -3.12571 -0.00527 -1.79206 -2.00009 0.04468 2.13118 0.06824 2.11301 -2.08368 2.15678 -2.08164 0.00486 -0.00902 3.13772 -3.13913 0.00761 -0.00103 -3.13885 3.13548 -0.00235 0.01011 -3.13512 0.00577 -3.13813 -3.13528 0.00401 -0.00270 3.13837 -0.00068 3.13381 -3.13994 -0.00545 -0.02887 1.85926 -1.26236 -1.89395 -0.00583 -3.12744 1.23744 3.12557 0.00395 -1.52238 1.62906 0.01314 -3.11862 -3.11819 0.03324 -0.04146 1.91228 -1.20410 -1.95667 -0.00293 -3.11931 1.16477 3.11851 0.00213 -0.03051 1.64950 -1.47498 -1.67542 0.00459 -3.11988 1.44089 3.12090 -0.00358 -0.05617 1.30490 -1.83157 -1.35853 0.00255 -3.13393 1.76607 3.12715 -0.00933 1.22800 -1.92345 -0.01151 3.12024 3.12495 -0.02649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.002053 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.217687e-09 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 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 26 26 26 27 27 28 33 33 33 34 34 35 35 36 36 37 37 38 2 15 16 35 14 17 18 6 7 14 8 9 14 10 11 10 12 13 18 28 34 17 19 36 22 37 29 33 20 23 21 24 22 25 27 29 31 28 32 30 34 38 39 35 40 36 41 37 42 38 43 44 1.2248 1.4802 1.4796 3.429 1.5167 1.5648 1.5655 1.3805 1.0927 1.3686 1.3804 1.0929 1.3687 1.3935 1.0905 1.3938 1.0906 1.0913 1.4213 1.4002 3.3982 1.4206 1.4 3.5145 1.361 3.5836 1.3609 3.4736 1.3822 1.0919 1.3998 1.0911 1.319 1.0967 1.3994 1.3199 1.0966 1.3828 1.091 1.0919 1.3948 1.3945 1.0912 1.3929 1.0919 1.3938 1.0917 1.3937 1.092 1.3951 1.0909 2.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 15 15 16 14 14 17 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 1 18 18 28 1 1 1 17 17 19 3 3 3 16 16 22 3 3 3 15 15 29 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 18 18 18 34 34 38 15 15 15 33 33 35 1 1 1 34 34 36 16 16 16 35 35 37 17 17 17 36 36 38 33 33 37 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 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 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 15 16 35 16 35 35 17 18 18 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 34 28 34 34 17 19 36 19 36 36 16 22 37 22 37 37 15 29 33 29 33 33 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 34 38 39 38 39 39 33 35 40 35 40 40 34 36 41 36 41 41 35 37 42 37 42 42 36 38 43 38 43 43 37 44 44 120.856 120.8733 100.4604 118.2546 95.875 71.9525 121.869 121.9251 116.2059 123.2509 122.1985 114.5431 123.2743 122.1959 114.5264 120.3134 118.2527 121.4326 120.3077 118.2623 121.4299 117.5456 121.2311 121.2229 121.2509 121.314 117.4351 123.232 116.7077 82.4723 120.0405 81.2911 105.8475 123.2388 116.6962 105.997 120.0393 77.3817 85.4451 119.5558 122.1613 91.4691 118.2666 101.69 75.8493 119.4998 122.2487 75.3736 118.2405 97.9838 95.9169 119.7704 117.9057 122.3208 117.1689 121.9951 120.8353 123.7012 120.0386 116.2599 121.0492 123.7109 120.0458 116.2433 117.1549 120.8476 121.9973 119.7853 117.8993 122.3142 121.0653 78.6555 110.1317 81.0377 119.2042 120.065 120.7282 101.958 99.1176 67.429 120.4108 119.3559 120.2234 82.3162 112.8159 74.0929 119.8092 119.9469 120.2281 69.1253 105.5656 94.4229 120.4429 120.141 119.4088 74.9356 87.2064 107.4755 119.1858 120.2028 120.6108 120.9429 119.4778 119.5768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 2 2 2 16 16 16 35 35 35 2 2 2 15 15 15 35 35 35 2 2 2 15 15 15 16 16 16 17 17 18 18 14 14 14 18 18 18 14 14 14 17 17 17 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 1 28 28 28 34 34 34 1 1 18 18 34 34 1 1 1 18 18 18 28 28 28 1 1 1 19 19 19 36 36 36 1 1 17 17 36 36 1 1 1 17 17 17 19 19 19 3 16 37 3 3 3 16 16 16 22 22 22 3 15 33 3 3 3 15 15 15 29 29 29 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 18 18 18 38 38 38 39 39 39 18 18 34 34 39 39 15 15 15 33 33 33 40 40 40 1 1 1 34 34 34 41 41 41 16 16 16 35 35 35 42 42 42 17 17 36 36 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 35 35 35 35 35 35 35 35 35 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 34 34 34 34 34 34 34 34 34 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 36 36 36 36 36 36 36 36 36 22 22 22 37 37 37 37 37 37 37 37 37 29 29 29 33 33 33 33 33 33 33 33 33 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 18 28 34 18 28 34 18 28 34 17 19 36 17 19 36 17 19 36 34 36 41 34 36 41 34 36 41 4 5 4 5 16 22 37 16 22 37 15 29 33 15 29 33 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 33 3 29 33 3 29 33 27 30 27 30 27 30 33 35 40 33 35 40 33 35 40 3 22 37 3 22 37 3 22 37 20 23 20 23 20 23 35 37 42 35 37 42 35 37 42 21 21 21 36 38 43 36 38 43 36 38 43 26 26 26 34 38 39 34 38 39 34 38 39 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 15 35 40 15 35 40 15 35 40 37 44 37 44 37 44 1 36 41 1 36 41 1 36 41 16 37 42 16 37 42 16 37 42 17 38 43 17 38 43 17 38 43 33 44 33 44 33 178.0663 -0.3154 103.6812 -0.4876 -178.8693 -74.8727 72.1588 -106.2229 -2.2262 -178.3377 -0.1829 -93.1462 0.2159 178.3707 85.4074 -86.752 91.4028 -1.5605 -117.4687 123.3588 6.7412 5.44 -113.7325 129.6499 123.2789 4.1065 -112.5111 3.4117 -176.5477 -176.5287 3.5119 -178.8805 2.6155 76.7872 1.0631 -177.4408 -103.2692 178.6315 -2.5955 -90.3786 -1.3121 177.4609 89.6778 -178.5717 1.028 0.3735 179.9732 179.3101 -0.7289 -1.6596 178.3014 -179.375 0.7376 -0.0959 -179.9833 -179.4491 0.59 -0.1116 179.9275 0.1411 179.8859 -179.4457 0.2991 -0.2747 179.9805 179.6091 -0.1358 1.0656 -177.7564 -76.5999 179.3957 0.5736 101.7301 76.0664 -102.7557 -1.5992 178.036 -1.5755 -0.4003 179.9882 88.5876 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101.1863 179.1724 -0.5357 70.3547 -110.2111 -0.661 178.7732 179.0459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0498559517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.97036999999983 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AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;35,34,36,33,37,38,44/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3C3C3C3HHHHHI/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s37;s38;/rC:-3.4667,.0008,-.1319;-4.5859,-.2818,.2777;-.6959,.6724,-1.0849;1.406,.1456,-2.3622;1.2871,2.2103,-1.2688;2.6672,.4448,-2.8373;.9009,-.8031,-2.5594;2.5472,2.5472,-1.7209;.6774,2.8695,-.646;3.2661,1.6632,-2.5237;3.1763,-.2974,-3.4532;2.9579,3.5152,-1.4316;4.2631,1.9144,-2.8897;.6947,1.017,-1.5825;-2.8639,1.3217,.1562;-2.669,-.9807,-.8998;-1.3539,-.7187,-1.3689;-1.5551,1.688,-.2596;-3.2567,-2.2315,-1.1235;-2.5484,-3.2131,-1.7909;-1.2578,-2.8873,-2.2241;-.6962,-1.7098,-2.0302;-4.2685,-2.3954,-.7473;-2.9696,-4.2014,-1.9816;-.655,-3.63,-2.7607;-1.8225,3.7442,.8121;-3.1205,3.453,1.2464;-3.6375,2.2165,.9057;-1.0842,2.913,.1007;-4.6381,1.8991,1.2064;-1.3638,4.7088,1.0607;-3.6908,4.177,1.8303;.227,-.0971,2.1285;-1.0817,-.4837,2.4172;-1.5299,-1.7596,2.0834;-.6666,-2.6547,1.454;.6445,-2.2836,1.1609;1.0837,-1.0058,1.5081;.5677,.9088,2.3789;-1.7586,.2303,2.8909;-2.5619,-2.0471,2.294;-1.0183,-3.6491,1.1716;1.3147,-2.9848,.6617;3.0763,-.4449,1.1056; 0.2035865 0.1247354 0.1137274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 511 511 511 511 511 MxSgAt= 44 MxSgA2= 44. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 44 MxSgA2= 44. 1 0.7883 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H C C C C C C H H H H H I 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.01201 0.03454 0.04901 0.03545 0.03499 -0.02711 -0.00284 -0.02700 -0.00279 0.03814 0.00124 0.00124 -0.00312 -0.06136 0.01420 0.01435 -0.03244 -0.03217 -0.01361 0.01524 -0.01349 0.01549 0.00062 -0.00123 0.00063 -0.01369 0.01564 -0.01374 0.01594 0.00063 0.00063 -0.00126 0.00415 -0.00394 0.00635 -0.00383 0.00427 0.00140 -0.00033 0.00021 -0.00051 0.00016 -0.00035 0.00000 -13.50147 -20.93872 70.29802 39.85422 39.33752 -30.47840 -12.68379 -30.35569 -12.46036 42.87680 5.53001 5.52581 -13.92744 -19.82715 15.95988 16.12791 -36.47343 -36.16718 -15.29521 17.13767 -15.15983 5.00457 2.76643 -5.47680 2.81829 -15.38739 17.57930 -15.44130 5.15176 2.79408 2.83397 -5.63250 4.66894 -4.43081 7.14225 -4.30558 4.79820 1.56847 -1.45407 0.93175 -2.26980 0.70420 -1.55399 0.00128 -4.81766 -7.47146 25.08408 14.22098 14.03661 -10.87545 -4.52589 -10.83166 -4.44617 15.29951 1.97325 1.97175 -4.96966 -7.07482 5.69488 5.75484 -13.01463 -12.90535 -5.45771 6.11515 -5.40940 1.78576 0.98713 -1.95426 1.00564 -5.49060 6.27273 -5.50984 1.83827 0.99700 1.01123 -2.00982 1.66599 -1.58102 2.54853 -1.53634 1.71212 0.55967 -0.51885 0.33247 -0.80992 0.25128 -0.55450 0.00046 -4.50361 -6.98440 23.44889 13.29394 13.12159 -10.16650 -4.23086 -10.12557 -4.15633 14.30216 1.84461 1.84321 -4.64569 -6.61363 5.32364 5.37969 -12.16623 -12.06407 -5.10193 5.71651 -5.05677 1.66935 0.92278 -1.82687 0.94008 -5.13268 5.86382 -5.15066 1.71844 0.93200 0.94531 -1.87880 1.55739 -1.47796 2.38240 -1.43619 1.60051 0.52319 -0.48503 0.31080 -0.75713 0.23489 -0.51836 0.00043 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 0.008602 -0.166935 -0.116584 -0.095347 -0.093543 0.048538 -0.002725 0.048670 -0.001911 -0.099990 0.004759 0.004929 0.015630 0.061074 -0.043173 -0.043780 0.008943 0.007885 0.019168 -0.040402 0.023425 -0.060748 -0.002249 -0.003388 0.000787 0.023991 -0.041349 0.019446 -0.062394 -0.002139 0.001018 -0.003016 -0.011905 0.005956 -0.017147 0.005313 -0.012611 0.002417 -0.002073 -0.000235 0.002162 -0.000308 -0.001952 0.000825 -0.007209 -0.178565 -0.118553 -0.098900 -0.097283 0.041782 0.006125 0.041488 0.004936 -0.111199 -0.001695 -0.001990 -0.015348 0.073752 -0.045929 -0.046814 0.010831 0.011027 0.026705 -0.040332 0.026077 -0.057565 0.004657 0.004036 0.001012 0.025439 -0.041310 0.026568 -0.058922 0.004474 0.000635 0.003281 -0.012251 0.005323 -0.019681 0.005458 -0.010986 0.004788 -0.000018 -0.000640 -0.003608 0.000045 0.000956 -0.002453 -0.001393 0.345500 0.235136 0.194247 0.190826 -0.090320 -0.003400 -0.090158 -0.003025 0.211189 -0.003065 -0.002939 -0.000283 -0.134826 0.089102 0.090594 -0.019774 -0.018912 -0.045873 0.080735 -0.049502 0.118313 -0.002409 -0.000647 -0.001800 -0.049430 0.082659 -0.046013 0.121316 -0.002335 -0.001654 -0.000266 0.024156 -0.011279 0.036828 -0.010771 0.023597 -0.007205 0.002091 0.000875 0.001446 0.000263 0.000995 0.001628 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 0.000310 -0.008738 -0.005242 -0.000985 -0.005273 0.005241 0.008700 -0.001906 -0.008787 -0.003105 0.002994 -0.002577 0.000815 0.002414 -0.004399 0.000007 -0.001848 0.002455 0.001632 0.000557 0.004659 -0.001694 0.001352 0.005243 0.002840 -0.002228 -0.005058 0.000473 -0.004388 -0.001578 -0.002762 -0.005755 0.000258 0.001043 -0.000342 -0.000338 -0.001096 0.000312 0.001145 0.000491 0.000154 -0.000219 -0.001340 -0.000502 -0.000498 0.091910 0.053053 0.033314 0.032445 -0.015174 0.000604 -0.015890 -0.001196 0.034729 -0.000579 -0.001140 -0.001633 -0.027637 0.023237 0.023317 -0.004485 -0.003593 -0.011919 0.022752 -0.012920 0.029729 0.000122 0.000970 -0.000231 -0.013810 0.022848 -0.012171 0.030308 -0.000189 -0.000805 -0.000147 0.003345 -0.004612 0.003915 -0.003908 0.004503 -0.003140 0.000017 -0.000929 -0.001046 -0.000851 -0.000149 0.001086 -0.001102 -0.050241 -0.034433 -0.028211 -0.028594 0.012923 0.000040 0.012805 0.001712 -0.031311 -0.000160 0.000363 -0.001540 0.020357 -0.015029 -0.011048 0.005020 0.000586 0.006021 -0.010348 0.005718 -0.015600 0.000434 -0.000538 -0.000201 0.008786 -0.013178 0.008005 -0.018911 0.000953 0.000706 0.001408 0.001409 0.002620 -0.005295 -0.000374 -0.008311 0.000047 0.001818 0.000883 -0.000660 -0.000943 -0.001768 -0.000237 -0.0135 0.9838 0.179 0.0554 -0.178 0.9825 0.9984 0.0231 -0.0521 -0.0074 -0.0012 0.0086 -0.995 -0.164 1.159 -0.355 -0.058 0.413 -0.332 -0.055 0.387 1 C 13 0.0148 0.9956 0.092 0.9852 0.0012 -0.1712 0.1706 -0.0932 0.9809 -0.1833 -0.1829 0.3663 13.266 13.236 -26.502 4.734 4.723 -9.457 4.425 4.415 -8.84 2 O 17 0.9882 0.0622 -0.1399 -0.0479 0.9935 0.1029 0.1454 -0.095 0.9848 -0.1244 -0.1219 0.2463 -21.303 -20.866 42.168 -7.601 -7.445 15.047 -7.106 -6.96 14.066 3 B 11 -0.4967 0.857 0.1371 0.8607 0.5067 -0.0492 0.1117 -0.0935 0.9893 -0.1028 -0.0978 0.2007 -13.8 -13.128 26.929 -4.924 -4.684 9.609 -4.603 -4.379 8.982 4 C 13 0.4614 0.8865 0.0355 0.8801 -0.4523 -0.1446 0.1121 -0.098 0.9889 -0.1012 -0.0962 0.1973 -13.577 -12.904 26.481 -4.844 -4.604 9.449 -4.529 -4.304 8.833 5 C 13 0.1095 -0.0989 0.9891 -0.3876 0.912 0.1341 0.9153 0.398 -0.0615 -0.0933 0.0415 0.0518 -12.519 5.563 6.956 -4.467 1.985 2.482 -4.176 1.856 2.32 6 C 13 0.8488 -0.5183 -0.1043 0.0767 -0.0746 0.9943 0.5231 0.8519 0.0235 -0.0081 -0.0034 0.0115 -4.328 -1.791 6.119 -1.544 -0.639 2.184 -1.444 -0.597 2.041 7 H 1 0.1097 -0.0926 0.9896 0.3524 0.9346 0.0484 0.9294 -0.3434 -0.1351 -0.0931 0.0414 0.0517 -12.495 5.56 6.935 -4.459 1.984 2.475 -4.168 1.855 2.313 8 C 13 0.8258 0.5639 0.0045 0.0779 -0.1221 0.9895 -0.5585 0.8168 0.1448 -0.0079 -0.0033 0.0112 -4.225 -1.777 6.002 -1.507 -0.634 2.142 -1.409 -0.593 2.002 9 H 1 -0.0223 0.9949 0.0981 0.9938 0.0328 -0.1063 0.109 -0.0951 0.9895 -0.1142 -0.1038 0.218 -15.327 -13.93 29.257 -5.469 -4.971 10.44 -5.112 -4.647 9.759 10 C 13 0.1475 -0.2009 0.9684 -0.3393 0.9095 0.2403 0.929 0.3641 -0.066 -0.0031 -0.0029 0.006 -1.665 -1.523 3.187 -0.594 -0.543 1.137 -0.555 -0.508 1.063 11 H 1 0.1433 0.0087 0.9896 0.3073 0.9502 -0.0529 0.9408 -0.3117 -0.1335 -0.0031 -0.0028 0.0059 -1.655 -1.517 3.172 -0.59 -0.541 1.132 -0.552 -0.506 1.058 12 H 1 -0.0209 0.9949 0.0984 0.1063 -0.0956 0.9897 0.9941 0.0311 -0.1038 -0.0155 -3.0E-4 0.0158 -8.279 -0.165 8.444 -2.954 -0.059 3.013 -2.762 -0.055 2.817 13 H 1 0.1363 -0.0952 0.9861 0.9904 0.0364 -0.1333 -0.0232 0.9948 0.0992 -0.1406 0.0649 0.0757 -5.423 2.502 2.921 -1.935 0.893 1.042 -1.809 0.835 0.974 14 N 14 0.6599 0.7508 -0.0293 0.7323 -0.6513 -0.199 0.1685 -0.1099 0.9796 -0.0492 -0.0456 0.0948 -6.603 -6.116 12.719 -2.356 -2.182 4.539 -2.203 -2.04 4.243 15 C 13 -0.6943 0.6992 0.1707 0.7006 0.7109 -0.0622 0.1648 -0.0764 0.9834 -0.0495 -0.0458 0.0954 -6.645 -6.152 12.796 -2.371 -2.195 4.566 -2.216 -2.052 4.268 16 C 13 0.1371 -0.1459 0.9798 0.825 0.5642 -0.0314 -0.5482 0.8126 0.1977 -0.0211 0.0078 0.0133 -2.838 1.053 1.785 -1.013 0.376 0.637 -0.947 0.351 0.595 17 C 13 0.1331 -0.0298 0.9907 0.8554 -0.5014 -0.13 0.5006 0.8647 -0.0412 -0.0194 0.007 0.0124 -2.605 0.938 1.667 -0.93 0.335 0.595 -0.869 0.313 0.556 18 C 13 0.1748 -0.0823 0.9812 0.979 -0.0915 -0.1821 0.1048 0.9924 0.0646 -0.0485 0.0212 0.0273 -6.508 2.849 3.659 -2.322 1.017 1.306 -2.171 0.95 1.221 19 C 13 0.868 -0.4574 -0.1935 0.4641 0.8857 -0.0116 0.1767 -0.0798 0.981 -0.0458 -0.0399 0.0857 -6.142 -5.355 11.497 -2.192 -1.911 4.102 -2.049 -1.786 3.835 20 C 13 0.1726 -0.0819 0.9816 0.7316 -0.6566 -0.1835 0.6595 0.7498 -0.0534 -0.0523 0.0225 0.0298 -7.012 3.017 3.995 -2.502 1.077 1.425 -2.339 1.006 1.332 21 C 13 0.9785 -0.1196 -0.1683 0.1321 0.9891 0.0649 0.1587 -0.0858 0.9836 -0.0657 -0.0588 0.1245 -2.532 -2.268 4.8 -0.904 -0.809 1.713 -0.845 -0.757 1.601 22 N 14 0.8995 -0.1445 -0.4123 0.3956 -0.1313 0.909 0.1855 0.9807 0.061 -0.0025 -0.0024 0.0049 -1.346 -1.29 2.636 -0.48 -0.46 0.941 -0.449 -0.43 0.879 23 H 1 0.8715 -0.4513 -0.1919 0.1724 -0.0843 0.9814 0.4591 0.8884 -0.0044 -0.0063 -4.0E-4 0.0067 -3.371 -0.23 3.601 -1.203 -0.082 1.285 -1.124 -0.077 1.201 24 H 1 0.7134 -0.6707 0.2031 -0.1095 0.1796 0.9776 0.6921 0.7197 -0.0547 -0.0019 -0.0018 0.0038 -1.04 -0.966 2.006 -0.371 -0.345 0.716 -0.347 -0.322 0.669 25 H 1 0.173 -0.105 0.9793 0.7006 0.712 -0.0474 -0.6922 0.6943 0.1968 -0.0528 0.0227 0.0302 -7.087 3.041 4.046 -2.529 1.085 1.444 -2.364 1.014 1.35 26 C 13 0.8463 0.5241 -0.0958 -0.5026 0.845 0.1827 0.1767 -0.1064 0.9785 -0.0471 -0.0412 0.0882 -6.316 -5.522 11.838 -2.254 -1.97 4.224 -2.107 -1.842 3.949 27 C 13 0.1747 -0.1047 0.979 0.975 0.1569 -0.1572 -0.1371 0.9821 0.1295 -0.049 0.0215 0.0276 -6.581 2.883 3.698 -2.348 1.029 1.32 -2.195 0.962 1.234 28 C 13 0.9711 0.1957 -0.1363 -0.1782 0.9752 0.131 0.1585 -0.103 0.982 -0.0675 -0.0607 0.1282 -2.605 -2.34 4.944 -0.929 -0.835 1.764 -0.869 -0.78 1.649 29 N 14 0.8366 0.2552 -0.4848 0.5025 -0.0045 0.8646 -0.2184 0.9669 0.132 -0.0025 -0.0025 0.005 -1.339 -1.307 2.646 -0.478 -0.466 0.944 -0.447 -0.436 0.883 30 H 1 0.6886 0.6436 0.3341 -0.0996 -0.3725 0.9227 0.7183 -0.6686 -0.1924 -0.002 -0.0019 0.0038 -1.042 -0.988 2.03 -0.372 -0.353 0.724 -0.348 -0.33 0.677 31 H 1 0.8513 0.5156 -0.0966 0.1733 -0.1026 0.9795 -0.4951 0.8506 0.1768 -0.0065 -4.0E-4 0.0069 -3.46 -0.234 3.694 -1.235 -0.084 1.318 -1.154 -0.078 1.232 32 H 1 -0.5723 0.8198 0.0208 0.8149 0.5714 -0.0973 0.0916 0.0388 0.995 -0.0124 -0.0121 0.0245 -1.663 -1.627 3.29 -0.594 -0.58 1.174 -0.555 -0.543 1.097 33 C 13 0.2432 -0.1519 0.958 -0.2031 0.9578 0.2035 0.9485 0.244 -0.2021 -0.0129 0.0057 0.0072 -1.726 0.759 0.967 -0.616 0.271 0.345 -0.576 0.253 0.323 34 C 13 -0.008 0.9956 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0.005285564 -0.000201899 0.002828601 0.003315637 0.004580520 -0.000441206 -0.003701003 0.004517858 -0.000757425 -0.005721430 -0.000075711 -0.001594517 -0.003811203 -0.004525846 -0.000639928 0.003350200 -0.004774154 -0.000260092 -0.002563780 0.000577743 0.037228549 0.037228549 0.004477199 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7884 0.7885 0.7885 0.7887 0.7887 0.7887 0.7888 0.7888 0.7888 0.7889 0.7890 0.7891 0.7892 0.7893 0.7893 0.7892 0.7890 0.7886 0.7888 0.7886 0.7883 0.7883 0.7883 0.7884 0.7884 0.7884 0.7884 0.7884 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7883 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7883 0.7883 0.7884 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 0.7883 open 1 1 1 -1408.94116683726 -1408.94116730611 -0.000000468857 -1408.94116732986 -0.000000023747 -1408.94116733098 -0.000000001119 -1408.94116733179 -0.000000000812 -1408.94116733185 -0.000000000057 -1408.94116733185 0.000000000005 -1408.94116733 7 0.7883 1.212967315852e+03 -8.877400724857e+03 3.421224913221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572325182 LenY= 1572061500 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7883 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H C C C C C C H H H H H I 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.01539 0.04848 0.04917 0.02993 0.02978 -0.02320 -0.00236 -0.02312 -0.00234 0.03257 0.00106 0.00106 -0.00264 -0.05735 0.01591 0.01657 -0.03358 -0.03293 -0.01567 0.01742 -0.01526 0.01892 0.00073 -0.00140 0.00071 -0.01516 0.01762 -0.01554 0.01864 0.00072 0.00070 -0.00142 0.00122 0.00078 -0.00045 0.00085 -0.00054 0.00231 0.00008 -0.00002 0.00005 -0.00008 0.00001 0.00000 -17.30587 -29.38770 70.52573 33.65021 33.47488 -26.07750 -10.53045 -25.98756 -10.47091 36.61329 4.75867 4.75757 -11.81828 -18.53043 17.88385 18.62571 -37.75149 -37.02107 -17.61790 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 126 C1[X(C22H16BIN3O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 459.97036999999983 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;35,34,36,33,37,38,44/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3C3C3C3HHHHHI/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s37;s38;/rC:2.8735,-.1517,-.7632;4.0972,-.1745,-.7174;-.1317,-.0982,-.814;-2.334,1.1139,-.9003;-2.3813,-1.2245,-.8581;-3.7125,1.163,-.9554;-1.7035,2.0059,-.8694;-3.7608,-1.2196,-.9096;-1.7858,-2.1403,-.8253;-4.4584,-.014,-.9627;-4.1935,2.1412,-.9859;-4.2811,-2.178,-.9055;-5.5487,.0073,-1.0041;-1.6474,-.0692,-.8586;2.0928,-1.4074,-.8316;2.1358,1.1302,-.7187;.7178,1.2135,-.734;.672,-1.4414,-.8465;2.9053,2.2956,-.6189;2.2803,3.5246,-.5231;.8806,3.5331,-.543;.1435,2.4444,-.6479;3.9922,2.1911,-.6095;2.8441,4.4551,-.4401;.3363,4.4826,-.4725;.7578,-3.7737,-.8738;2.1567,-3.8138,-.8696;2.8227,-2.6022,-.8477;.057,-2.6553,-.8644;3.9125,-2.5353,-.8356;.1818,-4.7068,-.8849;2.6891,-4.7661,-.8811;.1391,-.8197,2.5292;1.527,-.7095,2.4457;2.1406,.5391,2.5146;1.3629,1.6861,2.6644;-.025,1.5918,2.7513;-.6267,.3347,2.6896;-.3367,-1.7992,2.4596;2.1281,-1.6104,2.3067;3.2259,.6185,2.4275;1.8367,2.6693,2.6986;-.6304,2.4926,2.8613;-2.7225,.1744,2.8589; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "17_adduct_PhI.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 26 26 26 27 27 28 33 33 33 34 34 35 35 36 36 37 37 38 2 15 16 35 14 17 18 6 7 14 8 9 14 10 11 10 12 13 18 28 34 17 19 36 22 37 29 33 20 23 21 24 22 25 27 29 31 28 32 30 34 38 39 35 40 36 41 37 42 38 43 44 1.2248 1.4802 1.4796 3.429 1.5167 1.5648 1.5655 1.3805 1.0927 1.3686 1.3804 1.0929 1.3687 1.3935 1.0905 1.3938 1.0906 1.0913 1.4213 1.4002 3.3982 1.4206 1.4 3.5145 1.361 3.5836 1.3609 3.4736 1.3822 1.0919 1.3998 1.0911 1.319 1.0967 1.3994 1.3199 1.0966 1.3828 1.091 1.0919 1.3948 1.3945 1.0912 1.3929 1.0919 1.3938 1.0917 1.3937 1.092 1.3951 1.0909 2.1088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 15 15 16 14 14 17 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 1 18 18 28 1 1 1 17 17 19 3 3 3 16 16 22 3 3 3 15 15 29 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 18 18 18 34 34 38 15 15 15 33 33 35 1 1 1 34 34 36 16 16 16 35 35 37 17 17 17 36 36 38 33 33 37 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 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 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 15 16 35 16 35 35 17 18 18 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 34 28 34 34 17 19 36 19 36 36 16 22 37 22 37 37 15 29 33 29 33 33 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 34 38 39 38 39 39 33 35 40 35 40 40 34 36 41 36 41 41 35 37 42 37 42 42 36 38 43 38 43 43 37 44 44 120.856 120.8733 100.4604 118.2546 95.875 71.9525 121.869 121.9251 116.2059 123.2509 122.1985 114.5431 123.2743 122.1959 114.5264 120.3134 118.2527 121.4326 120.3077 118.2623 121.4299 117.5456 121.2311 121.2229 121.2509 121.314 117.4351 123.232 116.7077 82.4723 120.0405 81.2911 105.8475 123.2388 116.6962 105.997 120.0393 77.3817 85.4451 119.5558 122.1613 91.4691 118.2666 101.69 75.8493 119.4998 122.2487 75.3736 118.2405 97.9838 95.9169 119.7704 117.9057 122.3208 117.1689 121.9951 120.8353 123.7012 120.0386 116.2599 121.0492 123.7109 120.0458 116.2433 117.1549 120.8476 121.9973 119.7853 117.8993 122.3142 121.0653 78.6555 110.1317 81.0377 119.2042 120.065 120.7282 101.958 99.1176 67.429 120.4108 119.3559 120.2234 82.3162 112.8159 74.0929 119.8092 119.9469 120.2281 69.1253 105.5656 94.4229 120.4429 120.141 119.4088 74.9356 87.2064 107.4755 119.1858 120.2028 120.6108 120.9429 119.4778 119.5768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 2 2 2 16 16 16 35 35 35 2 2 2 15 15 15 35 35 35 2 2 2 15 15 15 16 16 16 17 17 18 18 14 14 14 18 18 18 14 14 14 17 17 17 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 1 28 28 28 34 34 34 1 1 18 18 34 34 1 1 1 18 18 18 28 28 28 1 1 1 19 19 19 36 36 36 1 1 17 17 36 36 1 1 1 17 17 17 19 19 19 3 16 37 3 3 3 16 16 16 22 22 22 3 15 33 3 3 3 15 15 15 29 29 29 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 18 18 18 38 38 38 39 39 39 18 18 34 34 39 39 15 15 15 33 33 33 40 40 40 1 1 1 34 34 34 41 41 41 16 16 16 35 35 35 42 42 42 17 17 36 36 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 35 35 35 35 35 35 35 35 35 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 34 34 34 34 34 34 34 34 34 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 36 36 36 36 36 36 36 36 36 22 22 22 37 37 37 37 37 37 37 37 37 29 29 29 33 33 33 33 33 33 33 33 33 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 38 18 28 34 18 28 34 18 28 34 17 19 36 17 19 36 17 19 36 34 36 41 34 36 41 34 36 41 4 5 4 5 16 22 37 16 22 37 15 29 33 15 29 33 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 33 3 29 33 3 29 33 27 30 27 30 27 30 33 35 40 33 35 40 33 35 40 3 22 37 3 22 37 3 22 37 20 23 20 23 20 23 35 37 42 35 37 42 35 37 42 21 21 21 36 38 43 36 38 43 36 38 43 26 26 26 34 38 39 34 38 39 34 38 39 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 15 35 40 15 35 40 15 35 40 37 44 37 44 37 44 1 36 41 1 36 41 1 36 41 16 37 42 16 37 42 16 37 42 17 38 43 17 38 43 17 38 43 33 44 33 44 33 44 178.0663 -0.3154 103.6812 -0.4876 -178.8693 -74.8727 72.1588 -106.2229 -2.2262 -178.3377 -0.1829 -93.1462 0.2159 178.3707 85.4074 -86.752 91.4028 -1.5605 -117.4687 123.3588 6.7412 5.44 -113.7325 129.6499 123.2789 4.1065 -112.5111 3.4117 -176.5477 -176.5287 3.5119 -178.8805 2.6155 76.7872 1.0631 -177.4408 -103.2692 178.6315 -2.5955 -90.3786 -1.3121 177.4609 89.6778 -178.5717 1.028 0.3735 179.9732 179.3101 -0.7289 -1.6596 178.3014 -179.375 0.7376 -0.0959 -179.9833 -179.4491 0.59 -0.1116 179.9275 0.1411 179.8859 -179.4457 0.2991 -0.2747 179.9805 179.6091 -0.1358 1.0656 -177.7564 -76.5999 179.3957 0.5736 101.7301 76.0664 -102.7557 -1.5992 178.036 -1.5755 -0.4003 179.9882 88.5876 -91.0239 129.4486 5.5286 -113.5096 4.0343 -119.8858 121.076 -114.8458 121.2342 2.196 -0.5516 178.0104 97.9262 -178.6472 -0.0852 -80.1694 -101.5594 77.0026 -3.0816 -177.6293 1.7415 0.5879 179.9587 -72.0015 107.3693 3.9091 -113.2646 124.5404 125.2511 8.0774 -114.1176 -112.5782 130.2481 8.0531 178.033 -0.4894 95.3466 128.4838 7.2366 -114.0363 7.8739 -113.3733 125.3537 -108.6501 130.1026 8.8297 -179.0884 -0.3006 -102.6673 -114.5781 2.5823 122.1288 3.9305 121.091 -119.3625 123.5936 -119.2459 0.3006 -0.5166 179.778 -179.8586 0.436 -0.0576 -179.8444 179.6515 -0.1354 0.5773 -179.6284 0.3302 -179.8018 -179.6396 0.2285 -0.1548 179.816 -0.0393 179.5545 -179.9057 -0.312 -1.663 106.5244 -72.3323 -108.5217 -0.3342 -179.1909 70.8958 179.0833 0.2266 -87.2334 93.3318 0.7545 -178.6802 -178.659 1.9062 -2.3844 109.5568 -68.9997 -112.1104 -0.1691 -178.7257 66.7364 178.6776 0.1211 -1.758 94.4992 -84.52 -95.9929 0.2644 -178.7549 82.5595 178.8168 -0.2025 -3.2268 74.7593 -104.9488 -77.8401 0.146 -179.5621 101.1863 179.1724 -0.5357 70.3547 -110.2111 -0.661 178.7732 179.0459 -1.52 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00062 0.00106 0.00159 0.00264 0.00562 0.00603 0.00701 0.00881 0.00989 0.01149 0.01187 0.01214 0.01300 0.01310 0.01386 0.01469 0.01531 0.01574 0.01591 0.01623 0.01636 0.01732 0.01803 0.01831 0.01968 0.01980 0.02013 0.02118 0.02165 0.02288 0.02345 0.02433 0.02471 0.02514 0.02540 0.02659 0.02759 0.02866 0.03155 0.03665 0.03701 0.03861 0.03863 0.03950 0.04316 0.04924 0.05856 0.06623 0.07776 0.07994 0.08910 0.08990 0.09795 0.09871 0.10089 0.10768 0.10921 0.11339 0.11342 0.11443 0.11676 0.11694 0.12021 0.13024 0.13149 0.13186 0.13254 0.13263 0.14210 0.15201 0.15808 0.16429 0.16835 0.17005 0.17646 0.18364 0.19990 0.20648 0.21138 0.21284 0.22214 0.22704 0.27208 0.27326 0.28177 0.29739 0.31079 0.31525 0.34266 0.34630 0.35160 0.35412 0.35628 0.36476 0.36521 0.36529 0.36599 0.36651 0.36680 0.36703 0.36727 0.36772 0.36866 0.36882 0.36996 0.37599 0.39091 0.42384 0.43159 0.43496 0.43980 0.44188 0.45525 0.46489 0.48153 0.48781 0.48826 0.50276 0.51489 0.51831 0.54404 0.57205 0.57441 0.81079 1.19155 Angle between quadratic step and forces= 80.40 degrees. 1 2 0.00015313 0.00000001 0.00000001 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 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 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 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 2.31453 2.79725 2.79612 6.47988 2.86611 2.95713 2.95843 2.60880 2.06497 2.58622 2.60863 2.06524 2.58646 2.63324 2.06081 2.63399 2.06089 2.06230 2.68583 2.64605 6.42170 2.68449 2.64569 6.64151 2.57184 6.77208 2.57174 6.56417 2.61196 2.06336 2.64530 2.06195 2.49248 2.07246 2.64450 2.49426 2.07229 2.61314 2.06176 2.06348 2.63576 2.63520 2.06204 2.63224 2.06337 2.63398 2.06305 2.63381 2.06352 2.63631 2.06150 3.98505 2.10934 2.10964 1.75337 2.06393 1.67333 1.25581 2.12701 2.12799 2.02818 2.15113 2.13277 1.99915 2.15154 2.13272 1.99886 2.09987 2.06390 2.11940 2.09977 2.06407 2.11935 2.05156 2.11588 2.11574 2.11623 2.11733 2.04963 2.15080 2.03693 1.43941 2.09510 1.41880 1.84739 2.15092 2.03673 1.85000 2.09508 1.35057 1.49130 2.08664 2.13212 1.59644 2.06414 1.77483 1.32382 2.08567 2.13364 1.31552 2.06369 1.71014 1.67407 2.09039 2.05784 2.13490 2.04498 2.12922 2.10897 2.15899 2.09507 2.02912 2.11271 2.15916 2.09519 2.02883 2.04474 2.10919 2.12926 2.09065 2.05773 2.13478 2.11299 1.37280 1.92216 1.41437 2.08051 2.09553 2.10711 1.77950 1.72993 1.17686 2.10156 2.08315 2.09829 1.43669 1.96901 1.29316 2.09107 2.09347 2.09838 1.20646 1.84247 1.64799 2.10213 2.09686 2.08408 1.30787 1.52204 1.87580 2.08018 2.09793 2.10506 2.11085 2.08528 2.08701 3.10784 -0.00551 1.80958 -0.00851 -3.12186 -1.30677 1.25941 -1.85394 -0.03886 -3.11258 -0.00319 -1.62571 0.00377 3.11316 1.49064 -1.51411 1.59528 -0.02724 -2.05022 2.15302 0.11766 0.09495 -1.98501 2.26282 2.15162 0.07167 -1.96369 0.05955 -3.08134 -3.08101 0.06129 -3.12205 0.04565 1.34019 0.01856 -3.09693 -1.80239 3.11771 -0.04530 -1.57740 -0.02290 3.09728 1.56517 -3.11666 0.01794 0.00652 3.14113 3.12955 -0.01272 -0.02896 3.11195 -3.13068 0.01287 -0.00167 -3.14130 -3.13198 0.01030 -0.00195 3.14033 0.00246 3.13960 -3.13192 0.00522 -0.00479 3.14125 3.13477 -0.00237 0.01860 -3.10243 -1.33692 3.13104 0.01001 1.77553 1.32761 -1.79343 -0.02791 3.10731 -0.02750 -0.00699 3.14139 1.54615 -1.58867 2.25930 0.09649 -1.98112 0.07041 -2.09240 2.11318 -2.00444 2.11594 0.03833 -0.00963 3.10687 1.70913 -3.11798 -0.00149 -1.39922 -1.77255 1.34395 -0.05378 -3.10022 0.03040 0.01026 3.14087 -1.25666 1.87395 0.06823 -1.97684 2.17364 2.18604 0.14098 -1.99173 -1.96486 2.27326 0.14055 3.10726 -0.00854 1.66411 2.24247 0.12630 -1.99031 0.13742 -1.97874 2.18783 -1.89630 2.27072 0.15411 -3.12568 -0.00525 -1.79188 -1.99977 0.04507 2.13155 0.06860 2.11344 -2.08327 2.15712 -2.08123 0.00525 -0.00902 3.13772 -3.13912 0.00761 -0.00100 -3.13888 3.13551 -0.00236 0.01008 -3.13511 0.00576 -3.13813 -3.13530 0.00399 -0.00270 3.13838 -0.00069 3.13382 -3.13995 -0.00545 -0.02903 1.85920 -1.26244 -1.89406 -0.00583 -3.12747 1.23737 3.12559 0.00395 -1.52251 1.62895 0.01317 -3.11856 -3.11819 0.03327 -0.04162 1.91213 -1.20427 -1.95670 -0.00295 -3.11935 1.16477 3.11851 0.00211 -0.03068 1.64932 -1.47515 -1.67539 0.00461 -3.11986 1.44094 3.12094 -0.00353 -0.05632 1.30480 -1.83170 -1.35857 0.00255 -3.13395 1.76603 3.12715 -0.00935 1.22792 -1.92355 -0.01154 3.12018 3.12494 -0.02653 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 0.00007 0.00011 0.00001 0.00002 0.00006 -0.00002 -0.00002 0.00002 0.00004 0.00001 -0.00003 -0.00006 0.00001 -0.00002 0.00008 0.00010 0.00012 -0.00002 0.00000 0.00003 -0.00006 -0.00004 -0.00001 0.00008 0.00006 0.00004 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00005 0.00007 0.00001 0.00004 0.00006 0.00000 0.00003 0.00007 0.00001 0.00005 0.00002 0.00005 0.00002 0.00005 -0.00001 0.00002 2.31453 2.79725 2.79613 6.47977 2.86611 2.95711 2.95843 2.60880 2.06496 2.58622 2.60863 2.06524 2.58646 2.63324 2.06081 2.63399 2.06089 2.06230 2.68584 2.64605 6.42165 2.68449 2.64568 6.64139 2.57184 6.77207 2.57172 6.56423 2.61197 2.06336 2.64529 2.06195 2.49248 2.07246 2.64450 2.49427 2.07229 2.61314 2.06176 2.06348 2.63576 2.63520 2.06204 2.63224 2.06337 2.63398 2.06305 2.63380 2.06352 2.63631 2.06150 3.98505 2.10933 2.10964 1.75339 2.06393 1.67330 1.25582 2.12701 2.12799 2.02818 2.15113 2.13277 1.99916 2.15154 2.13272 1.99886 2.09986 2.06390 2.11940 2.09977 2.06407 2.11935 2.05156 2.11588 2.11574 2.11623 2.11733 2.04963 2.15080 2.03694 1.43945 2.09510 1.41874 1.84744 2.15092 2.03674 1.84999 2.09508 1.35064 1.49127 2.08664 2.13211 1.59654 2.06414 1.77476 1.32376 2.08566 2.13364 1.31545 2.06369 1.71020 1.67409 2.09039 2.05784 2.13490 2.04498 2.12921 2.10898 2.15899 2.09507 2.02912 2.11270 2.15916 2.09520 2.02883 2.04474 2.10919 2.12925 2.09064 2.05772 2.13480 2.11299 1.37270 1.92225 1.41435 2.08051 2.09552 2.10711 1.77961 1.72987 1.17677 2.10156 2.08316 2.09829 1.43675 1.96900 1.29309 2.09106 2.09346 2.09838 1.20648 1.84244 1.64801 2.10213 2.09686 2.08407 1.30791 1.52197 1.87581 2.08018 2.09793 2.10506 2.11085 2.08529 2.08700 3.10788 -0.00550 1.80966 -0.00848 -3.12187 -1.30670 1.25944 -1.85395 -0.03878 -3.11263 -0.00320 -1.62568 0.00373 3.11316 1.49068 -1.51412 1.59532 -0.02717 -2.05038 2.15283 0.11748 0.09477 -1.98520 2.26264 2.15146 0.07149 -1.96386 0.05975 -3.08112 -3.08082 0.06149 -3.12206 0.04567 1.34021 0.01857 -3.09689 -1.80235 3.11769 -0.04530 -1.57739 -0.02293 3.09726 1.56517 -3.11658 0.01802 0.00653 3.14113 3.12956 -0.01273 -0.02903 3.11187 -3.13063 0.01293 -0.00167 -3.14129 -3.13199 0.01030 -0.00200 3.14028 0.00246 3.13960 -3.13192 0.00522 -0.00480 3.14125 3.13476 -0.00238 0.01861 -3.10244 -1.33686 3.13109 0.01004 1.77562 1.32763 -1.79342 -0.02785 3.10733 -0.02748 -0.00701 3.14137 1.54609 -1.58872 2.25914 0.09631 -1.98132 0.07025 -2.09258 2.11298 -2.00458 2.11578 0.03814 -0.00961 3.10687 1.70923 -3.11801 -0.00154 -1.39917 -1.77256 1.34392 -0.05372 -3.10022 0.03038 0.01030 3.14091 -1.25670 1.87391 0.06805 -1.97703 2.17346 2.18588 0.14080 -1.99190 -1.96503 2.27307 0.14037 3.10726 -0.00853 1.66402 2.24231 0.12613 -1.99046 0.13725 -1.97892 2.18767 -1.89649 2.27052 0.15393 -3.12572 -0.00527 -1.79199 -1.99991 0.04490 2.13138 0.06844 2.11325 -2.08346 2.15697 -2.08140 0.00508 -0.00902 3.13773 -3.13912 0.00762 -0.00104 -3.13888 3.13547 -0.00237 0.01010 -3.13512 0.00577 -3.13812 -3.13528 0.00401 -0.00270 3.13838 -0.00069 3.13381 -3.13995 -0.00545 -0.02896 1.85927 -1.26233 -1.89405 -0.00582 -3.12742 1.23734 3.12557 0.00397 -1.52247 1.62896 0.01314 -3.11862 -3.11818 0.03325 -0.04154 1.91222 -1.20415 -1.95671 -0.00295 -3.11932 1.16471 3.11848 0.00211 -0.03060 1.64938 -1.47511 -1.67538 0.00460 -3.11989 1.44092 3.12090 -0.00359 -0.05625 1.30481 -1.83166 -1.35851 0.00255 -3.13392 1.76611 3.12716 -0.00930 1.22794 -1.92350 -0.01152 3.12023 3.12493 -0.02651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.001067 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.025282e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 26 26 26 27 27 28 33 33 33 34 34 35 35 36 36 37 37 38 2 15 16 35 14 17 18 6 7 14 8 9 14 10 11 10 12 13 18 28 34 17 19 36 22 37 29 33 20 23 21 24 22 25 27 29 31 28 32 30 34 38 39 35 40 36 41 37 42 38 43 44 1.2248 1.4802 1.4796 3.429 1.5167 1.5648 1.5655 1.3805 1.0927 1.3686 1.3804 1.0929 1.3687 1.3935 1.0905 1.3938 1.0906 1.0913 1.4213 1.4002 3.3982 1.4206 1.4 3.5145 1.361 3.5836 1.3609 3.4736 1.3822 1.0919 1.3998 1.0911 1.319 1.0967 1.3994 1.3199 1.0966 1.3828 1.091 1.0919 1.3948 1.3945 1.0912 1.3929 1.0919 1.3938 1.0917 1.3937 1.092 1.3951 1.0909 2.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 15 15 16 14 14 17 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 1 18 18 28 1 1 1 17 17 19 3 3 3 16 16 22 3 3 3 15 15 29 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 18 18 18 34 34 38 15 15 15 33 33 35 1 1 1 34 34 36 16 16 16 35 35 37 17 17 17 36 36 38 33 33 37 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 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 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 15 16 35 16 35 35 17 18 18 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 34 28 34 34 17 19 36 19 36 36 16 22 37 22 37 37 15 29 33 29 33 33 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 34 38 39 38 39 39 33 35 40 35 40 40 34 36 41 36 41 41 35 37 42 37 42 42 36 38 43 38 43 43 37 44 44 120.856 120.8733 100.4604 118.2546 95.875 71.9525 121.869 121.9251 116.2059 123.2509 122.1985 114.5431 123.2743 122.1959 114.5264 120.3134 118.2527 121.4326 120.3077 118.2623 121.4299 117.5456 121.2311 121.2229 121.2509 121.314 117.4351 123.232 116.7077 82.4723 120.0405 81.2911 105.8475 123.2388 116.6962 105.997 120.0393 77.3817 85.4451 119.5558 122.1613 91.4691 118.2666 101.69 75.8493 119.4998 122.2487 75.3736 118.2405 97.9838 95.9169 119.7704 117.9057 122.3208 117.1689 121.9951 120.8353 123.7012 120.0386 116.2599 121.0492 123.7109 120.0458 116.2433 117.1549 120.8476 121.9973 119.7853 117.8993 122.3142 121.0653 78.6555 110.1317 81.0377 119.2042 120.065 120.7282 101.958 99.1176 67.429 120.4108 119.3559 120.2234 82.3162 112.8159 74.0929 119.8092 119.9469 120.2281 69.1253 105.5656 94.4229 120.4429 120.141 119.4088 74.9356 87.2064 107.4755 119.1858 120.2028 120.6108 120.9429 119.4778 119.5768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 2 2 2 16 16 16 35 35 35 2 2 2 15 15 15 35 35 35 2 2 2 15 15 15 16 16 16 17 17 18 18 14 14 14 18 18 18 14 14 14 17 17 17 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 1 28 28 28 34 34 34 1 1 18 18 34 34 1 1 1 18 18 18 28 28 28 1 1 1 19 19 19 36 36 36 1 1 17 17 36 36 1 1 1 17 17 17 19 19 19 3 16 37 3 3 3 16 16 16 22 22 22 3 15 33 3 3 3 15 15 15 29 29 29 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 18 18 18 38 38 38 39 39 39 18 18 34 34 39 39 15 15 15 33 33 33 40 40 40 1 1 1 34 34 34 41 41 41 16 16 16 35 35 35 42 42 42 17 17 36 36 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 35 35 35 35 35 35 35 35 35 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 34 34 34 34 34 34 34 34 34 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 36 36 36 36 36 36 36 36 36 22 22 22 37 37 37 37 37 37 37 37 37 29 29 29 33 33 33 33 33 33 33 33 33 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 34 34 34 34 34 34 34 34 34 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 38 38 38 38 38 18 28 34 18 28 34 18 28 34 17 19 36 17 19 36 17 19 36 34 36 41 34 36 41 34 36 41 4 5 4 5 16 22 37 16 22 37 15 29 33 15 29 33 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 33 3 29 33 3 29 33 27 30 27 30 27 30 33 35 40 33 35 40 33 35 40 3 22 37 3 22 37 3 22 37 20 23 20 23 20 23 35 37 42 35 37 42 35 37 42 21 21 21 36 38 43 36 38 43 36 38 43 26 26 26 34 38 39 34 38 39 34 38 39 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 15 35 40 15 35 40 15 35 40 37 44 37 44 37 44 1 36 41 1 36 41 1 36 41 16 37 42 16 37 42 16 37 42 17 38 43 17 38 43 17 38 43 33 44 33 44 33 178.0663 -0.3154 103.6812 -0.4876 -178.8693 -74.8727 72.1588 -106.2229 -2.2262 -178.3377 -0.1829 -93.1462 0.2159 178.3707 85.4074 -86.752 91.4028 -1.5605 -117.4687 123.3588 6.7412 5.44 -113.7325 129.6499 123.2789 4.1065 -112.5111 3.4117 -176.5477 -176.5287 3.5119 -178.8805 2.6155 76.7872 1.0631 -177.4408 -103.2692 178.6315 -2.5955 -90.3786 -1.3121 177.4609 89.6778 -178.5717 1.028 0.3735 179.9732 179.3101 -0.7289 -1.6596 178.3014 -179.375 0.7376 -0.0959 -179.9833 -179.4491 0.59 -0.1116 179.9275 0.1411 179.8859 -179.4457 0.2991 -0.2747 179.9805 179.6091 -0.1358 1.0656 -177.7564 -76.5999 179.3957 0.5736 101.7301 76.0664 -102.7557 -1.5992 178.036 -1.5755 -0.4003 179.9882 88.5876 -91.0239 129.4486 5.5286 -113.5096 4.0343 -119.8858 121.076 -114.8458 121.2342 2.196 -0.5516 178.0104 97.9262 -178.6472 -0.0852 -80.1694 -101.5594 77.0026 -3.0816 -177.6293 1.7415 0.5879 179.9587 -72.0015 107.3693 3.9091 -113.2646 124.5404 125.2511 8.0774 -114.1176 -112.5782 130.2481 8.0531 178.033 -0.4894 95.3466 128.4838 7.2366 -114.0363 7.8739 -113.3733 125.3537 -108.6501 130.1026 8.8297 -179.0884 -0.3006 -102.6673 -114.5781 2.5823 122.1288 3.9305 121.091 -119.3625 123.5936 -119.2459 0.3006 -0.5166 179.778 -179.8586 0.436 -0.0576 -179.8444 179.6515 -0.1354 0.5773 -179.6284 0.3302 -179.8018 -179.6396 0.2285 -0.1548 179.816 -0.0393 179.5545 -179.9057 -0.312 -1.663 106.5244 -72.3323 -108.5217 -0.3342 -179.1909 70.8958 179.0833 0.2266 -87.2334 93.3318 0.7545 -178.6802 -178.659 1.9062 -2.3844 109.5568 -68.9997 -112.1104 -0.1691 -178.7257 66.7364 178.6776 0.1211 -1.758 94.4992 -84.52 -95.9929 0.2644 -178.7549 82.5595 178.8168 -0.2025 -3.2268 74.7593 -104.9488 -77.8401 0.146 -179.5621 101.1863 179.1724 -0.5357 70.3547 -110.2111 -0.661 178.7732 179.0459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 513 A 484 A 484 854 513 104 103 2834.3128351633 44 44 44 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0455067112 0.000000 1.224798 0.000000 3.006072 4.230686 0.000000 5.360810 6.561545 2.515346 0.000000 5.364074 6.564606 2.516233 2.339313 0.000000 6.718688 7.927016 3.799091 1.380518 2.735237 0.000000 5.061138 6.198835 2.626992 1.092733 3.300788 2.180408 0.000000 6.721288 7.929539 3.799618 2.735189 1.380427 2.383472 3.825955 0.000000 5.066320 6.203705 2.627975 3.300928 1.092877 3.826301 4.147244 2.180683 0.000000 7.335901 8.560645 4.330102 2.406122 2.406320 1.393452 3.417372 1.393850 3.417978 0.000000 7.432964 8.612223 4.641443 2.126119 3.824706 1.090532 2.496381 3.389411 4.914675 2.171613 0.000000 7.437407 8.616623 4.642396 3.824713 2.126176 3.389382 4.914341 1.090574 2.496896 2.171979 4.320883 0.000000 8.427169 9.651925 5.421419 3.401491 3.401615 2.170170 4.335732 2.170444 4.336310 1.091323 2.528006 2.528245 0.000000 4.522672 5.747343 1.516681 1.368567 1.368695 2.406715 2.075914 2.406718 2.075950 2.813449 3.374120 3.374260 3.904771 0.000000 1.480240 2.356046 2.581137 5.094876 4.477905 6.350057 5.105238 5.857079 3.947201 6.698973 7.220328 6.420722 7.773242 3.972443 0.000000 1.479645 2.355711 2.580662 4.473529 5.095991 5.853238 3.940803 6.350462 5.107539 6.697229 6.415114 7.221971 7.771426 3.971310 2.540498 0.000000 2.551793 3.653421 1.564844 3.057916 3.945135 4.436131 2.551229 5.099870 4.186226 5.324681 5.004458 6.043284 6.387279 2.693554 2.961300 1.420572 0.000000 2.552858 3.654322 1.565534 3.945651 3.061009 5.100789 4.186525 4.438745 2.555294 5.326478 6.043747 5.007911 6.389081 2.694893 1.421280 2.961829 2.657688 0.000000 2.451691 2.744387 3.871917 5.378259 6.355864 6.722493 4.624692 7.541750 6.459581 7.725085 7.109952 8.469963 8.766738 5.135875 3.797039 1.400038 2.443224 4.359419 0.000000 3.731571 4.125864 4.361998 5.219634 6.663090 6.455810 4.277437 7.690966 6.979631 7.623948 6.636029 8.701601 8.596267 5.334304 4.945209 2.406705 2.797648 5.229941 1.382192 0.000000 4.194992 4.911610 3.779549 4.038998 5.777078 5.185015 3.019331 6.653205 6.275117 6.423650 5.280110 7.706618 7.347130 4.412191 5.095249 2.716718 2.333145 4.988132 2.374221 1.399830 0.000000 3.769026 4.742921 2.562858 2.823418 4.458682 4.074993 1.911205 5.360669 4.977246 5.226902 4.360683 6.403937 6.202255 3.093553 4.320822 2.387761 1.360961 3.926556 2.765971 2.397518 1.318962 0.000000 2.600652 2.370371 4.721088 6.423755 7.235287 7.780658 5.704570 8.475307 7.224407 8.740657 8.194425 9.360755 9.795565 6.080770 4.075046 2.140844 3.419429 4.926920 1.091883 2.171744 3.389320 3.857161 0.000000 4.618159 4.804215 5.452308 6.179581 7.729007 7.354768 5.182964 8.720476 8.067418 8.577433 7.428253 9.745937 9.515268 6.388906 5.923386 3.410856 3.887820 6.296951 2.167768 1.091136 2.171615 3.373303 2.544124 0.000000 5.291368 5.991123 4.617362 4.319891 6.332913 5.257985 3.233025 7.035097 6.963545 6.591624 5.124902 8.116187 7.412491 4.980331 6.156831 3.812824 3.301662 5.945291 3.377063 2.167778 1.096700 2.054850 4.316865 2.508138 0.000000 4.196150 4.912267 3.782072 5.783544 4.043908 6.660456 6.281907 5.190663 3.023344 6.430580 7.714584 5.285685 7.354304 4.416885 2.717232 5.096252 4.989388 2.334099 6.443072 7.463689 7.315388 6.252474 6.790401 8.500237 8.276859 0.000000 3.733192 4.127182 4.364086 6.667067 5.224768 7.695659 6.983563 6.461274 4.283199 7.629301 8.706351 6.642466 8.601865 5.337910 2.407592 4.946411 5.230984 2.798832 6.160216 7.347672 7.464124 6.577788 6.284551 8.308560 8.503111 1.399409 0.000000 2.452519 2.744997 3.872894 6.356402 5.383329 7.543024 6.459219 6.727405 4.631659 7.728283 8.470300 7.116724 8.770109 5.137909 1.400231 3.797289 4.359286 2.444021 4.903807 6.159341 6.442597 5.717167 4.939607 7.069077 7.517835 2.374212 1.382813 0.000000 3.769744 4.743327 2.564499 4.463769 2.827142 5.366255 4.982582 4.079089 1.913829 5.232099 6.409992 4.364512 6.207507 3.097234 2.388000 4.321212 3.927013 1.360904 5.717008 6.576509 6.251257 5.105001 6.247998 7.648871 7.154130 1.319908 2.398079 2.766254 0.000000 2.601293 2.370976 4.721812 7.234657 6.428968 8.475445 7.222440 7.785673 5.712031 8.743322 9.359495 8.201751 9.798408 6.082377 2.140997 4.075121 4.926526 3.420266 4.939540 6.283710 6.790045 6.248067 4.732471 7.082652 7.884995 3.389287 2.172291 1.091946 3.857497 0.000000 5.292385 5.991674 4.619771 6.341192 4.324000 7.044512 6.972464 5.263616 3.234531 6.599995 8.127063 5.129640 7.421330 4.985386 3.813221 6.157667 5.946476 3.302241 7.518089 8.502397 8.276595 7.155230 7.885128 9.551227 9.199999 1.096608 2.167399 3.377138 2.055421 4.316944 0.000000 4.619616 4.805440 5.454346 7.733439 6.184845 8.725792 8.071836 7.360654 5.188682 8.583412 9.751480 7.435209 9.521630 6.392663 3.411577 5.924437 6.297890 3.888912 7.069835 8.308495 8.500712 7.650173 7.083347 9.233016 9.552033 2.171284 1.091039 2.168271 3.373936 2.544650 2.507944 0.000000 4.331639 5.159787 3.430812 4.649295 4.241479 5.559484 4.788440 5.214807 4.086808 5.829141 6.316153 5.760285 6.746774 3.902845 3.931593 4.282311 3.888127 3.473610 5.221797 5.724848 5.379120 4.555007 5.810529 6.629993 6.096171 4.548586 4.958585 4.667165 3.859100 5.338969 5.173782 5.805731 0.000000 3.524350 4.110618 3.708097 5.424676 5.143460 6.521167 5.366449 6.283208 4.870446 6.922807 7.254370 6.864518 7.904447 4.626586 3.398218 3.710614 3.803069 3.479269 4.507943 5.225756 5.229684 4.629377 4.881021 6.060952 6.073821 4.582583 4.585262 4.013390 4.111389 4.448770 5.374115 5.373422 1.394783 0.000000 3.429003 3.844893 4.080261 5.658017 5.910422 6.832906 5.327236 7.045868 5.809532 7.479556 7.412177 7.766501 8.472857 5.108587 3.871468 3.286897 3.610077 4.168476 3.672660 4.261474 4.460980 4.197581 3.989634 4.955788 5.265853 5.656292 5.513723 4.651637 5.095378 4.880154 6.550814 6.322683 2.419204 1.392921 0.000000 4.172238 4.730213 4.185233 5.167242 5.907464 6.255845 4.689574 6.889680 6.060768 7.066300 6.663660 7.715563 8.002853 4.955239 4.724862 3.514536 3.491226 4.752328 3.678391 3.792361 3.732483 3.610148 4.229277 4.415822 4.326029 6.534061 6.585443 5.731907 5.744970 6.047410 7.406835 7.480587 2.791863 2.411086 1.393843 0.000000 4.877763 5.669597 3.946984 4.346667 5.148947 5.246059 4.012235 5.938196 5.460872 6.002266 5.625357 6.760084 6.864771 4.292193 5.130051 4.113804 3.583630 4.757124 4.521076 4.446524 3.929509 3.508551 5.271786 5.158978 4.345126 6.522500 6.862328 6.217037 5.578323 6.738211 7.275817 7.809157 2.427227 2.792483 2.419496 1.393750 0.000000 4.940598 5.846542 3.564736 4.050816 4.253930 4.847089 4.076615 5.019210 4.452365 5.304957 5.430921 5.709082 6.162536 3.714164 4.777983 4.458830 3.781709 4.164721 5.221706 5.380283 4.790780 4.022824 5.971940 6.230501 5.303932 5.611903 6.133920 5.747660 4.694468 6.424066 6.232768 7.054176 1.394486 2.405834 2.780331 2.405225 1.395077 0.000000 4.837972 5.691430 3.694761 4.874808 3.939242 5.642005 5.237234 4.838544 3.606482 5.646829 6.501745 5.198653 6.513463 3.965003 4.109477 4.979617 4.515264 3.475009 6.062562 6.639852 6.239448 5.281569 6.639317 7.592199 6.964989 4.025929 4.621597 4.643761 3.454941 5.427377 4.461936 5.396077 1.091185 2.158949 3.407009 3.882953 3.417758 2.165708 0.000000 3.479636 3.883865 4.139050 6.133233 5.522670 7.241914 6.151906 6.721335 5.040743 7.524556 8.054684 7.191594 8.515376 5.162279 3.145114 4.082195 4.382875 3.477335 4.941618 5.865076 6.011046 5.395317 5.141025 6.696825 6.932466 4.083308 3.865904 3.378814 3.929017 3.730185 4.854134 4.520539 2.151939 1.091889 2.159543 3.402923 3.884236 3.393887 2.476742 0.000000 3.301194 3.358320 4.721682 6.498603 6.755245 7.738364 6.090422 7.957960 6.580986 8.422718 8.307668 8.676740 9.441604 5.917873 4.001294 3.368807 4.079222 4.635211 3.492220 4.248018 4.776950 4.721565 3.504770 4.805007 5.629479 6.023447 5.626731 4.611106 5.621068 4.589801 6.971229 6.342623 3.406964 2.156460 1.091720 2.160282 3.408906 3.871939 4.305672 2.487534 0.000000 4.584380 4.986578 4.885855 5.724089 6.753020 6.812800 5.069845 7.711939 6.976547 7.760996 7.086411 8.597309 8.679882 5.682630 5.398812 3.759823 3.892824 5.551738 3.505318 3.362698 3.488300 3.757207 3.977228 3.749068 3.949079 7.445667 7.407089 6.429338 6.649279 6.624774 8.365804 8.296072 3.883703 3.402307 2.159560 1.091966 2.151645 3.393911 4.974714 4.307390 2.491774 0.000000 5.692689 6.501636 4.524271 4.353435 5.542279 5.082782 3.912361 6.148133 6.032416 5.963193 5.255483 7.023667 6.731127 4.629852 6.021927 4.724948 4.047274 5.560627 4.965091 4.581636 3.867187 3.593905 5.788427 5.179091 4.001134 7.425988 7.839572 7.185934 6.391741 7.719201 8.156337 8.815498 3.416655 3.883354 3.408046 2.159250 1.090901 2.164765 4.320543 4.975058 4.309490 2.478768 0.000000 6.673935 7.708481 4.502961 3.894193 3.986114 4.062728 4.277002 4.149980 4.450662 4.201507 4.562270 4.704654 4.789303 3.877517 6.269686 6.108755 5.081816 5.278568 6.947459 6.905779 5.986346 5.066044 7.822026 7.758552 6.246239 6.452392 7.322168 7.224794 5.440187 8.063270 6.802756 8.226840 3.047255 4.360114 4.888943 4.360443 3.049178 2.108797 3.121960 5.197970 5.980623 5.199698 3.122697 0.000000 C22H16BIN3O(2) C1 1 C1 1 C1 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 0 459.97036999999983 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;35,34,36,33,37,38,44/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3C3C3C3HHHHHI/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s37;s38;/rC:-3.4667,.0008,-.1319;-4.5859,-.2818,.2777;-.6959,.6724,-1.0849;1.406,.1456,-2.3622;1.2871,2.2103,-1.2688;2.6672,.4448,-2.8373;.9009,-.8031,-2.5594;2.5472,2.5472,-1.7209;.6774,2.8695,-.646;3.2661,1.6632,-2.5237;3.1763,-.2974,-3.4532;2.9579,3.5152,-1.4316;4.2631,1.9144,-2.8897;.6947,1.017,-1.5825;-2.8639,1.3217,.1562;-2.669,-.9807,-.8998;-1.3539,-.7187,-1.3689;-1.5551,1.688,-.2596;-3.2567,-2.2315,-1.1235;-2.5484,-3.2131,-1.7909;-1.2578,-2.8873,-2.2241;-.6962,-1.7098,-2.0302;-4.2685,-2.3954,-.7473;-2.9696,-4.2014,-1.9816;-.655,-3.63,-2.7607;-1.8225,3.7442,.8121;-3.1205,3.453,1.2464;-3.6375,2.2165,.9057;-1.0842,2.913,.1007;-4.6381,1.8991,1.2064;-1.3638,4.7088,1.0607;-3.6908,4.177,1.8303;.227,-.0971,2.1285;-1.0817,-.4837,2.4172;-1.5299,-1.7596,2.0834;-.6666,-2.6547,1.454;.6445,-2.2836,1.1609;1.0837,-1.0058,1.5081;.5677,.9088,2.3789;-1.7586,.2303,2.8909;-2.5619,-2.0471,2.294;-1.0183,-3.6491,1.1716;1.3147,-2.9848,.6617;3.0763,-.4449,1.1056; 0.2035865 0.1247354 0.1137274 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 512 512 512 512 512 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1408.94116733189 -1408.94116733 1 0.7883 1.212967316605e+03 -8.877400736988e+03 3.421224924599e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572325182 LenY= 1572061500 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7883 Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 13225 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 7.88D-14 1.00D-09 XBig12= 6.10D+02 1.58D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 7.88D-14 1.00D-09 XBig12= 8.82D+01 2.14D+00. 132 vectors produced by pass 2 Test12= 7.88D-14 1.00D-09 XBig12= 2.74D+00 2.14D-01. 132 vectors produced by pass 3 Test12= 7.88D-14 1.00D-09 XBig12= 7.85D-02 3.35D-02. 132 vectors produced by pass 4 Test12= 7.88D-14 1.00D-09 XBig12= 1.38D-03 3.56D-03. 132 vectors produced by pass 5 Test12= 7.88D-14 1.00D-09 XBig12= 1.53D-05 3.58D-04. 132 vectors produced by pass 6 Test12= 7.88D-14 1.00D-09 XBig12= 1.47D-07 3.61D-05. 98 vectors produced by pass 7 Test12= 7.88D-14 1.00D-09 XBig12= 1.29D-09 2.79D-06. 35 vectors produced by pass 8 Test12= 7.88D-14 1.00D-09 XBig12= 1.20D-11 2.72D-07. 3 vectors produced by pass 9 Test12= 7.88D-14 1.00D-09 XBig12= 1.25D-13 2.54D-08. 3 vectors produced by pass 10 Test12= 7.88D-14 1.00D-09 XBig12= 1.65D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 1063 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.967 56.768 327.487 -104.879 46.261 212.086 462.979 51.870 386.049 -98.452 64.429 249.130 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H C C C C C C H H H H H I 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.01539 0.04848 0.04917 0.02993 0.02978 -0.02320 -0.00236 -0.02312 -0.00234 0.03257 0.00106 0.00106 -0.00264 -0.05735 0.01591 0.01657 -0.03358 -0.03293 -0.01567 0.01742 -0.01526 0.01892 0.00073 -0.00140 0.00071 -0.01516 0.01762 -0.01554 0.01864 0.00072 0.00070 -0.00142 0.00122 0.00077 -0.00045 0.00085 -0.00054 0.00231 0.00008 -0.00002 0.00005 -0.00008 0.00001 0.00000 -17.30593 -29.38783 70.52573 33.65000 33.47468 -26.07732 -10.53038 -25.98737 -10.47085 36.61301 4.75863 4.75753 -11.81819 -18.53038 17.88386 18.62578 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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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6336 16.4765 24.1066 36.3733 52.5788 67.0660 77.2960 91.5153 105.1035 113.1291 152.0051 167.1534 173.1480 195.1484 227.9499 243.3676 248.7405 261.7531 275.3560 280.3835 352.4148 366.3424 373.6548 414.4523 420.0922 425.0708 429.0260 472.5417 476.5588 483.6850 513.4339 569.8826 613.9522 627.7742 630.0093 635.8046 674.3097 674.8731 684.8181 702.0836 709.4483 714.8181 742.0437 764.5345 786.8448 792.9009 793.0726 814.3765 834.9975 863.2794 896.3528 908.8111 910.4883 942.7923 945.7051 970.9998 999.4144 1000.5866 1001.8175 1005.2085 1008.7589 1011.4570 1039.6122 1041.3725 1045.5244 1055.0095 1070.3222 1075.7731 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Gaussian 16 13-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 126 C1[X(C22H16BIN3O)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.97036999999983 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chk=17_adduct_PhI.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 12 12 12 12 12 1 1 1 1 1 127 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 0 0 0 0 0 1 1 1 1 1 5 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "17_adduct_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1271 A 1111 A 1111 1758 1271 104 103 2834.3128351633 44 44 44 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0455067112 0.000000 1.224798 0.000000 3.006072 4.230686 0.000000 5.360810 6.561545 2.515346 0.000000 5.364074 6.564606 2.516233 2.339313 0.000000 6.718688 7.927016 3.799091 1.380518 2.735237 0.000000 5.061138 6.198835 2.626992 1.092733 3.300788 2.180408 0.000000 6.721288 7.929539 3.799618 2.735189 1.380427 2.383472 3.825955 0.000000 5.066320 6.203705 2.627975 3.300928 1.092877 3.826301 4.147244 2.180683 0.000000 7.335901 8.560645 4.330102 2.406122 2.406320 1.393452 3.417372 1.393850 3.417978 0.000000 7.432964 8.612223 4.641443 2.126119 3.824706 1.090532 2.496381 3.389411 4.914675 2.171613 0.000000 7.437407 8.616623 4.642396 3.824713 2.126176 3.389382 4.914341 1.090574 2.496896 2.171979 4.320883 0.000000 8.427169 9.651925 5.421419 3.401491 3.401615 2.170170 4.335732 2.170444 4.336310 1.091323 2.528006 2.528245 0.000000 4.522672 5.747343 1.516681 1.368567 1.368695 2.406715 2.075914 2.406718 2.075950 2.813449 3.374120 3.374260 3.904771 0.000000 1.480240 2.356046 2.581137 5.094876 4.477905 6.350057 5.105238 5.857079 3.947201 6.698973 7.220328 6.420722 7.773242 3.972443 0.000000 1.479645 2.355711 2.580662 4.473529 5.095991 5.853238 3.940803 6.350462 5.107539 6.697229 6.415114 7.221971 7.771426 3.971310 2.540498 0.000000 2.551793 3.653421 1.564844 3.057916 3.945135 4.436131 2.551229 5.099870 4.186226 5.324681 5.004458 6.043284 6.387279 2.693554 2.961300 1.420572 0.000000 2.552858 3.654322 1.565534 3.945651 3.061009 5.100789 4.186525 4.438745 2.555294 5.326478 6.043747 5.007911 6.389081 2.694893 1.421280 2.961829 2.657688 0.000000 2.451691 2.744387 3.871917 5.378259 6.355864 6.722493 4.624692 7.541750 6.459581 7.725085 7.109952 8.469963 8.766738 5.135875 3.797039 1.400038 2.443224 4.359419 0.000000 3.731571 4.125864 4.361998 5.219634 6.663090 6.455810 4.277437 7.690966 6.979631 7.623948 6.636029 8.701601 8.596267 5.334304 4.945209 2.406705 2.797648 5.229941 1.382192 0.000000 4.194992 4.911610 3.779549 4.038998 5.777078 5.185015 3.019331 6.653205 6.275117 6.423650 5.280110 7.706618 7.347130 4.412191 5.095249 2.716718 2.333145 4.988132 2.374221 1.399830 0.000000 3.769026 4.742921 2.562858 2.823418 4.458682 4.074993 1.911205 5.360669 4.977246 5.226902 4.360683 6.403937 6.202255 3.093553 4.320822 2.387761 1.360961 3.926556 2.765971 2.397518 1.318962 0.000000 2.600652 2.370371 4.721088 6.423755 7.235287 7.780658 5.704570 8.475307 7.224407 8.740657 8.194425 9.360755 9.795565 6.080770 4.075046 2.140844 3.419429 4.926920 1.091883 2.171744 3.389320 3.857161 0.000000 4.618159 4.804215 5.452308 6.179581 7.729007 7.354768 5.182964 8.720476 8.067418 8.577433 7.428253 9.745937 9.515268 6.388906 5.923386 3.410856 3.887820 6.296951 2.167768 1.091136 2.171615 3.373303 2.544124 0.000000 5.291368 5.991123 4.617362 4.319891 6.332913 5.257985 3.233025 7.035097 6.963545 6.591624 5.124902 8.116187 7.412491 4.980331 6.156831 3.812824 3.301662 5.945291 3.377063 2.167778 1.096700 2.054850 4.316865 2.508138 0.000000 4.196150 4.912267 3.782072 5.783544 4.043908 6.660456 6.281907 5.190663 3.023344 6.430580 7.714584 5.285685 7.354304 4.416885 2.717232 5.096252 4.989388 2.334099 6.443072 7.463689 7.315388 6.252474 6.790401 8.500237 8.276859 0.000000 3.733192 4.127182 4.364086 6.667067 5.224768 7.695659 6.983563 6.461274 4.283199 7.629301 8.706351 6.642466 8.601865 5.337910 2.407592 4.946411 5.230984 2.798832 6.160216 7.347672 7.464124 6.577788 6.284551 8.308560 8.503111 1.399409 0.000000 2.452519 2.744997 3.872894 6.356402 5.383329 7.543024 6.459219 6.727405 4.631659 7.728283 8.470300 7.116724 8.770109 5.137909 1.400231 3.797289 4.359286 2.444021 4.903807 6.159341 6.442597 5.717167 4.939607 7.069077 7.517835 2.374212 1.382813 0.000000 3.769744 4.743327 2.564499 4.463769 2.827142 5.366255 4.982582 4.079089 1.913829 5.232099 6.409992 4.364512 6.207507 3.097234 2.388000 4.321212 3.927013 1.360904 5.717008 6.576509 6.251257 5.105001 6.247998 7.648871 7.154130 1.319908 2.398079 2.766254 0.000000 2.601293 2.370976 4.721812 7.234657 6.428968 8.475445 7.222440 7.785673 5.712031 8.743322 9.359495 8.201751 9.798408 6.082377 2.140997 4.075121 4.926526 3.420266 4.939540 6.283710 6.790045 6.248067 4.732471 7.082652 7.884995 3.389287 2.172291 1.091946 3.857497 0.000000 5.292385 5.991674 4.619771 6.341192 4.324000 7.044512 6.972464 5.263616 3.234531 6.599995 8.127063 5.129640 7.421330 4.985386 3.813221 6.157667 5.946476 3.302241 7.518089 8.502397 8.276595 7.155230 7.885128 9.551227 9.199999 1.096608 2.167399 3.377138 2.055421 4.316944 0.000000 4.619616 4.805440 5.454346 7.733439 6.184845 8.725792 8.071836 7.360654 5.188682 8.583412 9.751480 7.435209 9.521630 6.392663 3.411577 5.924437 6.297890 3.888912 7.069835 8.308495 8.500712 7.650173 7.083347 9.233016 9.552033 2.171284 1.091039 2.168271 3.373936 2.544650 2.507944 0.000000 4.331639 5.159787 3.430812 4.649295 4.241479 5.559484 4.788440 5.214807 4.086808 5.829141 6.316153 5.760285 6.746774 3.902845 3.931593 4.282311 3.888127 3.473610 5.221797 5.724848 5.379120 4.555007 5.810529 6.629993 6.096171 4.548586 4.958585 4.667165 3.859100 5.338969 5.173782 5.805731 0.000000 3.524350 4.110618 3.708097 5.424676 5.143460 6.521167 5.366449 6.283208 4.870446 6.922807 7.254370 6.864518 7.904447 4.626586 3.398218 3.710614 3.803069 3.479269 4.507943 5.225756 5.229684 4.629377 4.881021 6.060952 6.073821 4.582583 4.585262 4.013390 4.111389 4.448770 5.374115 5.373422 1.394783 0.000000 3.429003 3.844893 4.080261 5.658017 5.910422 6.832906 5.327236 7.045868 5.809532 7.479556 7.412177 7.766501 8.472857 5.108587 3.871468 3.286897 3.610077 4.168476 3.672660 4.261474 4.460980 4.197581 3.989634 4.955788 5.265853 5.656292 5.513723 4.651637 5.095378 4.880154 6.550814 6.322683 2.419204 1.392921 0.000000 4.172238 4.730213 4.185233 5.167242 5.907464 6.255845 4.689574 6.889680 6.060768 7.066300 6.663660 7.715563 8.002853 4.955239 4.724862 3.514536 3.491226 4.752328 3.678391 3.792361 3.732483 3.610148 4.229277 4.415822 4.326029 6.534061 6.585443 5.731907 5.744970 6.047410 7.406835 7.480587 2.791863 2.411086 1.393843 0.000000 4.877763 5.669597 3.946984 4.346667 5.148947 5.246059 4.012235 5.938196 5.460872 6.002266 5.625357 6.760084 6.864771 4.292193 5.130051 4.113804 3.583630 4.757124 4.521076 4.446524 3.929509 3.508551 5.271786 5.158978 4.345126 6.522500 6.862328 6.217037 5.578323 6.738211 7.275817 7.809157 2.427227 2.792483 2.419496 1.393750 0.000000 4.940598 5.846542 3.564736 4.050816 4.253930 4.847089 4.076615 5.019210 4.452365 5.304957 5.430921 5.709082 6.162536 3.714164 4.777983 4.458830 3.781709 4.164721 5.221706 5.380283 4.790780 4.022824 5.971940 6.230501 5.303932 5.611903 6.133920 5.747660 4.694468 6.424066 6.232768 7.054176 1.394486 2.405834 2.780331 2.405225 1.395077 0.000000 4.837972 5.691430 3.694761 4.874808 3.939242 5.642005 5.237234 4.838544 3.606482 5.646829 6.501745 5.198653 6.513463 3.965003 4.109477 4.979617 4.515264 3.475009 6.062562 6.639852 6.239448 5.281569 6.639317 7.592199 6.964989 4.025929 4.621597 4.643761 3.454941 5.427377 4.461936 5.396077 1.091185 2.158949 3.407009 3.882953 3.417758 2.165708 0.000000 3.479636 3.883865 4.139050 6.133233 5.522670 7.241914 6.151906 6.721335 5.040743 7.524556 8.054684 7.191594 8.515376 5.162279 3.145114 4.082195 4.382875 3.477335 4.941618 5.865076 6.011046 5.395317 5.141025 6.696825 6.932466 4.083308 3.865904 3.378814 3.929017 3.730185 4.854134 4.520539 2.151939 1.091889 2.159543 3.402923 3.884236 3.393887 2.476742 0.000000 3.301194 3.358320 4.721682 6.498603 6.755245 7.738364 6.090422 7.957960 6.580986 8.422718 8.307668 8.676740 9.441604 5.917873 4.001294 3.368807 4.079222 4.635211 3.492220 4.248018 4.776950 4.721565 3.504770 4.805007 5.629479 6.023447 5.626731 4.611106 5.621068 4.589801 6.971229 6.342623 3.406964 2.156460 1.091720 2.160282 3.408906 3.871939 4.305672 2.487534 0.000000 4.584380 4.986578 4.885855 5.724089 6.753020 6.812800 5.069845 7.711939 6.976547 7.760996 7.086411 8.597309 8.679882 5.682630 5.398812 3.759823 3.892824 5.551738 3.505318 3.362698 3.488300 3.757207 3.977228 3.749068 3.949079 7.445667 7.407089 6.429338 6.649279 6.624774 8.365804 8.296072 3.883703 3.402307 2.159560 1.091966 2.151645 3.393911 4.974714 4.307390 2.491774 0.000000 5.692689 6.501636 4.524271 4.353435 5.542279 5.082782 3.912361 6.148133 6.032416 5.963193 5.255483 7.023667 6.731127 4.629852 6.021927 4.724948 4.047274 5.560627 4.965091 4.581636 3.867187 3.593905 5.788427 5.179091 4.001134 7.425988 7.839572 7.185934 6.391741 7.719201 8.156337 8.815498 3.416655 3.883354 3.408046 2.159250 1.090901 2.164765 4.320543 4.975058 4.309490 2.478768 0.000000 6.673935 7.708481 4.502961 3.894193 3.986114 4.062728 4.277002 4.149980 4.450662 4.201507 4.562270 4.704654 4.789303 3.877517 6.269686 6.108755 5.081816 5.278568 6.947459 6.905779 5.986346 5.066044 7.822026 7.758552 6.246239 6.452392 7.322168 7.224794 5.440187 8.063270 6.802756 8.226840 3.047255 4.360114 4.888943 4.360443 3.049178 2.108797 3.121960 5.197970 5.980623 5.199698 3.122697 0.000000 C22H16BIN3O(2) C1 1 C1 1 C1 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 0 459.97036999999983 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;35,34,36,33,37,38,44/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:44nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3C3C3C3C3C3HHHHHI/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s34;s35;s36;s33s37;s33;s34;s35;s36;s37;s38;/rC:-3.4667,.0008,-.1319;-4.5859,-.2818,.2777;-.6959,.6724,-1.0849;1.406,.1456,-2.3622;1.2871,2.2103,-1.2688;2.6672,.4448,-2.8373;.9009,-.8031,-2.5594;2.5472,2.5472,-1.7209;.6774,2.8695,-.646;3.2661,1.6632,-2.5237;3.1763,-.2974,-3.4532;2.9579,3.5152,-1.4316;4.2631,1.9144,-2.8897;.6947,1.017,-1.5825;-2.8639,1.3217,.1562;-2.669,-.9807,-.8998;-1.3539,-.7187,-1.3689;-1.5551,1.688,-.2596;-3.2567,-2.2315,-1.1235;-2.5484,-3.2131,-1.7909;-1.2578,-2.8873,-2.2241;-.6962,-1.7098,-2.0302;-4.2685,-2.3954,-.7473;-2.9696,-4.2014,-1.9816;-.655,-3.63,-2.7607;-1.8225,3.7442,.8121;-3.1205,3.453,1.2464;-3.6375,2.2165,.9057;-1.0842,2.913,.1007;-4.6381,1.8991,1.2064;-1.3638,4.7088,1.0607;-3.6908,4.177,1.8303;.227,-.0971,2.1285;-1.0817,-.4837,2.4172;-1.5299,-1.7596,2.0834;-.6666,-2.6547,1.454;.6445,-2.2836,1.1609;1.0837,-1.0058,1.5081;.5677,.9088,2.3789;-1.7586,.2303,2.8909;-2.5619,-2.0471,2.294;-1.0183,-3.6491,1.1716;1.3147,-2.9848,.6617;3.0763,-.4449,1.1056; 0.2035865 0.1247354 0.1137274 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1261 1261 1261 1261 1261 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1409.56752198905 -1409.84392920472 -0.276407215665 -1410.12874056422 -0.284811359501 -1410.12907071225 -0.000330148036 -1410.12915683020 -0.000086117952 -1410.12918703907 -0.000030208864 -1410.12918881191 -0.000001772841 -1410.12918923098 -0.000000419072 -1410.12918938427 -0.000000153288 -1410.12918948266 -0.000000098385 -1410.12918954117 -0.000000058513 -1410.12918956775 -0.000000026583 -1410.12918957498 -0.000000007229 -1410.12918957691 -0.000000001926 -1410.12918957736 -0.000000000457 -1410.12918957754 -0.000000000176 -1410.12918957752 0.000000000022 -1410.12918958 17 0.7867 1.219987429307e+03 -8.886857658067e+03 3.422473710731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1569606178 LenY= 1567989466 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7867 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H C C C C C C H H H H H I 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 13 13 13 13 13 1 1 1 1 1 127 -0.01052 0.01588 0.01224 0.01069 0.01067 -0.01181 -0.00229 -0.01178 -0.00227 0.01173 0.00101 0.00101 -0.00258 -0.03438 0.00439 0.00465 -0.02280 -0.02269 -0.00770 0.00642 -0.00737 0.00616 0.00069 -0.00135 0.00069 -0.00733 0.00646 -0.00765 0.00601 0.00068 0.00068 -0.00137 0.00102 0.00032 -0.00023 0.00026 -0.00035 0.00106 0.00007 -0.00002 0.00005 -0.00008 0.00001 -0.00000 -11.83097 -9.62620 17.56192 12.02015 11.99751 -13.28013 -10.21983 -13.24143 -10.16896 13.18856 4.51454 4.51079 -11.54756 -11.10841 4.93129 5.22577 -25.63613 -25.50478 -8.66046 7.21979 -8.28332 1.99067 3.10334 -6.05313 3.08870 -8.24057 7.25723 -8.59509 1.94181 3.04623 3.04138 -6.13771 1.14984 0.36268 -0.25685 0.29236 -0.39767 1.19659 0.32459 -0.10883 0.22080 -0.33570 0.04926 -0.00051 -4.22159 -3.43487 6.26653 4.28909 4.28101 -4.73868 -3.64669 -4.72487 -3.62854 4.70601 1.61090 1.60956 -4.12045 -3.96376 1.75961 1.86468 -9.14761 -9.10074 -3.09027 2.57620 -2.95570 0.71032 1.10735 -2.15991 1.10212 -2.94044 2.58956 -3.06694 0.69289 1.08697 1.08524 -2.19009 0.41029 0.12941 -0.09165 0.10432 -0.14190 0.42697 0.11582 -0.03883 0.07879 -0.11979 0.01758 -0.00018 -3.94639 -3.21095 5.85803 4.00949 4.00194 -4.42977 -3.40897 -4.41687 -3.39200 4.39923 1.50589 1.50464 -3.85185 -3.70537 1.64490 1.74313 -8.55129 -8.50748 -2.88882 2.40826 -2.76302 0.66402 1.03516 -2.01911 1.03028 -2.74876 2.42075 -2.86701 0.64772 1.01611 1.01450 -2.04732 0.38355 0.12098 -0.08568 0.09752 -0.13265 0.39914 0.10827 -0.03630 0.07365 -0.11198 0.01643 -0.00017 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 0.008488 -0.134259 -0.072880 -0.040010 -0.043516 0.022869 -0.002288 0.023706 -0.001043 -0.045045 0.002899 0.003315 0.010863 0.030921 -0.031106 -0.032700 0.005408 0.003684 0.013519 -0.030908 0.016299 -0.048755 -0.002928 -0.004314 0.000144 0.017441 -0.031106 0.013352 -0.045480 -0.002481 0.001014 -0.002656 -0.001011 -0.002405 -0.000278 -0.003203 -0.000643 -0.001430 -0.000894 -0.000992 -0.000779 -0.001019 -0.000399 0.000303 -0.006990 -0.164486 -0.077892 -0.043489 -0.040979 0.019357 0.005700 0.016158 0.000281 -0.049994 -0.000416 -0.002292 -0.009629 0.039107 -0.031932 -0.035529 0.006852 0.007814 0.022546 -0.031997 0.022342 -0.049306 0.004932 0.005546 0.001911 0.014306 -0.026992 0.018035 -0.037517 0.003450 -0.000597 0.000635 -0.002189 -0.002917 0.000560 -0.000207 0.001782 -0.003936 -0.001758 -0.001615 0.000039 0.001223 0.000920 -0.000995 -0.001498 0.298745 0.150773 0.083499 0.084495 -0.042225 -0.003412 -0.039864 0.000762 0.095039 -0.002483 -0.001023 -0.001234 -0.070028 0.063038 0.068230 -0.012260 -0.011499 -0.036065 0.062906 -0.038641 0.098062 -0.002004 -0.001232 -0.002055 -0.031747 0.058098 -0.031387 0.082996 -0.000969 -0.000417 0.002021 0.003199 0.005322 -0.000282 0.003410 -0.001139 0.005367 0.002652 0.002607 0.000740 -0.000204 -0.000522 0.000691 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 0.002250 -0.112589 -0.053896 -0.041980 -0.042953 0.022976 0.005150 0.018751 -0.005287 -0.046535 0.003313 -0.000414 0.003240 0.032089 -0.023960 -0.020624 0.001215 0.005040 0.009881 -0.016140 0.013843 -0.026780 0.000691 0.003876 0.002930 0.009816 -0.024274 0.010846 -0.035442 -0.001711 -0.001959 -0.005990 0.000120 -0.000221 0.000145 -0.001292 -0.001068 -0.003505 0.000174 -0.000135 -0.000029 0.000080 -0.000996 -0.000529 -0.002014 0.269593 0.126478 0.086388 0.081120 -0.039946 0.002355 -0.041749 -0.003501 0.093281 -0.001203 -0.003277 -0.003527 -0.067089 0.051021 0.055085 -0.011111 -0.005721 -0.026652 0.049649 -0.027604 0.073687 0.000265 0.003266 0.000076 -0.029135 0.046253 -0.025925 0.071565 -0.000970 -0.002311 -0.001638 0.001084 0.000416 -0.000604 0.002528 0.000485 0.007383 0.001512 -0.000107 -0.000261 0.000494 0.000483 0.001056 -0.003948 -0.233881 -0.118168 -0.085733 -0.088117 0.038398 0.001571 0.040084 0.004082 -0.098286 -0.000387 0.000500 -0.006672 0.070113 -0.051107 -0.050101 0.011272 0.008002 0.025650 -0.041533 0.024225 -0.062801 0.002803 0.000412 0.000273 0.030065 -0.048858 0.029162 -0.072563 0.003583 0.001558 0.002907 0.000139 -0.002778 -0.001252 -0.005035 -0.002066 -0.005745 0.000336 -0.000328 -0.001742 -0.000908 -0.000992 -0.001238 -0.0631 0.8929 0.4458 0.3011 -0.4088 0.8615 0.9515 0.1886 -0.2431 -0.0091 -3.0E-4 0.0094 -1.224 -0.044 1.268 -0.437 -0.016 0.452 -0.408 -0.015 0.423 1 C 13 0.9115 0.2291 -0.3417 -0.073 0.9075 0.4136 0.4048 -0.352 0.8439 -0.2636 -0.262 0.5256 19.075 18.96 -38.035 6.806 6.765 -13.572 6.363 6.324 -12.687 2 O 17 0.9173 0.2553 -0.3057 -0.1068 0.8971 0.4288 0.3837 -0.3607 0.8501 -0.13 -0.128 0.258 -22.264 -21.908 44.172 -7.944 -7.817 15.762 -7.426 -7.308 14.734 3 B 11 -0.3211 0.771 0.5499 0.8512 0.4895 -0.1892 0.4151 -0.4073 0.8135 -0.0872 -0.0834 0.1705 -11.695 -11.185 22.88 -4.173 -3.991 8.164 -3.901 -3.731 7.632 4 C 13 0.2294 0.9053 0.3574 0.8893 -0.0456 -0.4551 0.3957 -0.4222 0.8155 -0.0866 -0.0828 0.1695 -11.627 -11.115 22.743 -4.149 -3.966 8.115 -3.878 -3.708 7.586 5 C 13 0.4049 -0.4061 0.8192 -0.3768 0.7422 0.5542 0.8331 0.5331 -0.1475 -0.081 0.0364 0.0446 -10.87 4.879 5.991 -3.879 1.741 2.138 -3.626 1.628 1.998 6 C 13 0.7711 -0.2656 -0.5787 0.4506 -0.4146 0.7906 0.4499 0.8704 0.2 -0.0058 -0.0029 0.0087 -3.11 -1.544 4.654 -1.11 -0.551 1.661 -1.037 -0.515 1.552 7 H 1 0.4009 -0.4153 0.8166 0.2824 0.9039 0.3211 0.8715 -0.1019 -0.4797 -0.0807 0.0363 0.0445 -10.836 4.865 5.971 -3.866 1.736 2.131 -3.614 1.623 1.992 8 C 13 0.7427 0.6693 -0.0203 0.3904 -0.4083 0.8252 -0.5439 0.6208 0.5645 -0.0057 -0.0029 0.0086 -3.047 -1.555 4.602 -1.087 -0.555 1.642 -1.016 -0.519 1.535 9 H 1 -0.0496 0.8818 0.469 0.9133 0.2302 -0.3361 0.4043 -0.4116 0.8168 -0.0996 -0.0911 0.1908 -13.371 -12.225 25.597 -4.771 -4.362 9.134 -4.46 -4.078 8.538 10 C 13 0.4094 -0.4217 0.8091 -0.3485 0.7473 0.5658 0.8432 0.5136 -0.159 -0.0029 -0.0023 0.0051 -1.542 -1.202 2.744 -0.55 -0.429 0.979 -0.514 -0.401 0.915 11 H 1 0.4059 -0.4037 0.8199 0.2577 0.9113 0.3211 0.8768 -0.081 -0.4739 -0.0029 -0.0022 0.0051 -1.543 -1.192 2.734 -0.551 -0.425 0.976 -0.515 -0.397 0.912 12 H 1 -0.0494 0.8812 0.4701 0.4032 -0.413 0.8166 0.9138 0.2299 -0.3349 -0.0134 4.0E-4 0.013 -7.134 0.213 6.92 -2.545 0.076 2.469 -2.379 0.071 2.308 13 H 1 0.4045 -0.4006 0.8221 0.9128 0.2319 -0.3362 -0.056 0.8864 0.4594 -0.1372 0.0638 0.0734 -5.292 2.46 2.832 -1.888 0.878 1.01 -1.765 0.821 0.945 14 N 14 0.6218 0.7801 0.0687 0.6874 -0.5017 -0.5251 0.3752 -0.3737 0.8483 -0.0555 -0.0526 0.1081 -7.452 -7.057 14.509 -2.659 -2.518 5.177 -2.486 -2.354 4.84 15 C 13 0.7375 -0.4512 -0.5025 0.5611 0.8234 0.0842 0.3758 -0.344 0.8605 -0.0576 -0.0547 0.1123 -7.731 -7.341 15.072 -2.759 -2.619 5.378 -2.579 -2.449 5.027 16 C 13 0.3683 -0.3551 0.8592 0.7586 0.649 -0.057 -0.5374 0.6728 0.5084 -0.0217 0.0073 0.0144 -2.909 0.977 1.932 -1.038 0.349 0.689 -0.97 0.326 0.645 17 C 13 0.3301 -0.3515 0.8761 0.8542 -0.2837 -0.4357 0.4017 0.8922 0.2066 -0.0169 0.0049 0.0119 -2.263 0.661 1.602 -0.808 0.236 0.572 -0.755 0.221 0.534 18 C 13 0.3732 -0.3259 0.8686 0.9276 0.1465 -0.3436 -0.0153 0.934 0.357 -0.0571 0.025 0.0322 -7.668 3.348 4.319 -2.736 1.195 1.541 -2.558 1.117 1.441 19 C 13 0.8542 -0.2492 -0.4563 0.3636 0.9137 0.1816 0.3717 -0.321 0.8711 -0.0527 -0.0467 0.0994 -7.075 -6.263 13.338 -2.524 -2.235 4.759 -2.36 -2.089 4.449 20 C 13 0.3753 -0.3209 0.8696 0.7375 -0.4649 -0.4899 0.5615 0.8251 0.0622 -0.0595 0.0259 0.0336 -7.984 3.477 4.507 -2.849 1.241 1.608 -2.663 1.16 1.503 21 C 13 0.9304 0.0832 -0.3569 0.0419 0.9433 0.3293 0.364 -0.3214 0.8742 -0.0794 -0.0724 0.1518 -3.063 -2.793 5.856 -1.093 -0.997 2.09 -1.022 -0.932 1.953 22 N 14 -0.6448 -0.2039 0.7367 0.7599 -0.2752 0.5889 0.0827 0.9395 0.3324 -0.003 -0.003 0.006 -1.607 -1.586 3.193 -0.573 -0.566 1.139 -0.536 -0.529 1.065 23 H 1 0.8561 -0.2463 -0.4543 0.3695 -0.323 0.8713 0.3614 0.9138 0.1855 -0.0072 0.0 0.0072 -3.822 0.0 3.822 -1.364 0.0 1.364 -1.275 0.0 1.275 24 H 1 0.5008 -0.4123 0.761 -0.6283 0.4315 0.6473 0.5953 0.8024 0.043 -0.0022 -0.0019 0.0041 -1.149 -1.038 2.187 -0.41 -0.371 0.78 -0.383 -0.346 0.73 25 H 1 0.3719 -0.3953 0.8399 0.6321 0.7704 0.0828 0.6798 -0.5001 -0.5364 -0.0588 0.0256 0.0332 -7.89 3.434 4.456 -2.815 1.225 1.59 -2.632 1.145 1.486 26 C 13 0.7829 0.6199 -0.0531 -0.5021 0.6798 0.5346 0.3675 -0.3918 0.8435 -0.0535 -0.0475 0.1009 -7.174 -6.372 13.546 -2.56 -2.274 4.834 -2.393 -2.125 4.518 27 C 13 0.3743 -0.3858 0.8433 0.9181 0.282 -0.2785 -0.1304 0.8784 0.4597 -0.0562 0.0245 0.0317 -7.546 3.294 4.252 -2.693 1.175 1.517 -2.517 1.099 1.418 28 C 13 0.9034 0.3548 -0.2409 -0.2014 0.847 0.492 0.3786 -0.3959 0.8366 -0.0785 -0.0712 0.1497 -3.027 -2.747 5.774 -1.08 -0.98 2.06 -1.01 -0.916 1.926 29 N 14 0.3548 -0.3816 0.8535 0.9067 0.3632 -0.2145 -0.2282 0.85 0.4748 -0.003 -0.0029 0.0059 -1.587 -1.567 3.154 -0.566 -0.559 1.125 -0.529 -0.523 1.052 30 H 1 0.4234 -0.3169 0.8487 0.569 0.822 0.0231 0.705 -0.4731 -0.5284 -0.0022 -0.0019 0.0041 -1.148 -1.019 2.167 -0.41 -0.363 0.773 -0.383 -0.34 0.723 31 H 1 0.7852 0.6168 -0.0547 0.3661 -0.391 0.8444 -0.4995 0.6831 0.5328 -0.0072 -0.0 0.0073 -3.867 -0.019 3.886 -1.38 -0.007 1.387 -1.29 -0.006 1.296 32 H 1 -0.0945 0.9955 -0.0066 0.9672 0.0902 -0.2375 0.2359 0.0288 0.9714 -0.0022 -0.0013 0.0035 -0.295 -0.17 0.465 -0.105 -0.061 0.166 -0.099 -0.057 0.155 33 C 13 0.0663 0.9551 0.2887 0.9964 -0.0478 -0.0707 0.0537 -0.2923 0.9548 -0.0038 -0.0024 0.0062 -0.506 -0.325 0.831 -0.181 -0.116 0.297 -0.169 -0.108 0.277 34 C 13 0.3783 0.4875 0.7869 0.8905 -0.4237 -0.1656 0.2526 0.7634 -0.5944 -0.0013 -2.0E-4 0.0016 -0.181 -0.031 0.212 -0.065 -0.011 0.076 -0.06 -0.01 0.071 35 C 13 0.7597 -0.3986 -0.5138 0.6001 0.734 0.3179 0.2504 -0.5499 0.7968 -0.0042 -0.0034 0.0077 -0.568 -0.462 1.03 -0.203 -0.165 0.368 -0.19 -0.154 0.344 36 C 13 0.0469 0.4689 0.882 0.9556 0.2362 -0.1763 -0.291 0.8511 -0.437 -0.0022 -0.001 0.0032 -0.297 -0.134 0.43 -0.106 -0.048 0.154 -0.099 -0.045 0.144 37 C 13 -0.0208 0.8974 0.4408 0.8669 0.2358 -0.4391 0.498 -0.373 0.7828 -0.0067 -0.0061 0.0128 -0.896 -0.822 1.718 -0.32 -0.293 0.613 -0.299 -0.274 0.573 38 C 13 -0.1525 0.988 -0.0229 0.9259 0.1347 -0.3529 0.3455 0.075 0.9354 -0.0018 -0.0014 0.0032 -0.957 -0.771 1.727 -0.341 -0.275 0.616 -0.319 -0.257 0.576 39 H 1 0.2064 0.9752 0.0801 0.9781 -0.2078 0.0103 -0.0267 -0.0762 0.9967 -0.0017 -0.001 0.0026 -0.891 -0.515 1.406 -0.318 -0.184 0.502 -0.297 -0.172 0.469 40 H 1 0.2771 0.7344 0.6196 0.9588 -0.2531 -0.1288 -0.0622 -0.6298 0.7742 -0.0014 -7.0E-4 0.0022 -0.769 -0.393 1.162 -0.274 -0.14 0.415 -0.257 -0.131 0.388 41 H 1 0.8268 -0.2096 -0.5219 0.5597 0.3985 0.7266 -0.0557 0.8929 -0.4468 -0.0014 -3.0E-4 0.0017 -0.721 -0.171 0.892 -0.257 -0.061 0.318 -0.241 -0.057 0.298 42 H 1 0.1602 0.5111 0.8445 0.8902 0.2949 -0.3473 -0.4266 0.8074 -0.4077 -0.001 -9.0E-4 0.0019 -0.55 -0.489 1.039 -0.196 -0.175 0.371 -0.183 -0.163 0.347 43 H 1 PT24394.300S 2024-07-13T08:09:20.000 -19.21842 -14.51946 -14.42980 -14.42905 -10.35907 -10.34086 -10.34062 -10.33838 -10.32846 -10.32626 -10.32570 -10.31704 -10.31677 -10.31072 -10.30995 -10.30208 -10.30123 -10.30044 -10.30036 -10.29611 -10.29580 -10.29493 -10.29482 -10.29349 -10.29304 -10.29256 -6.95819 -6.84287 -4.97808 -4.96627 -4.96620 -2.01266 -2.00880 -2.00874 -1.99859 -1.99859 -1.12925 -1.09583 -1.04207 -1.04094 -0.96782 -0.93804 -0.91052 -0.90319 -0.88773 -0.88009 -0.86562 -0.85400 -0.85171 -0.78088 -0.77009 -0.75949 -0.75769 -0.73239 -0.72671 -0.70652 -0.70107 -0.68533 -0.67597 -0.64223 -0.61783 -0.61322 -0.60774 -0.59842 -0.58940 -0.58101 -0.56457 -0.56227 -0.54936 -0.54777 -0.54238 -0.54138 -0.53677 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3.84930 3.85091 3.85711 3.86044 3.86394 3.86661 3.87655 3.87937 3.88594 3.89545 3.89869 3.90214 3.90710 3.91179 3.91376 3.92132 3.92345 3.92511 3.92982 3.93330 3.93731 3.94084 3.94336 3.94785 3.95778 3.97339 3.97591 3.98232 3.98840 3.99169 4.00046 4.00628 4.00975 4.01644 4.02204 4.02748 4.03910 4.05230 4.05428 4.06428 4.06581 4.06990 4.07699 4.08575 4.09589 4.09838 4.11101 4.11858 4.13419 4.13962 4.14351 4.15392 4.16806 4.17464 4.18273 4.19099 4.19348 4.20635 4.20861 4.21404 4.22324 4.23200 4.23426 4.24210 4.24551 4.24747 4.25691 4.26025 4.26888 4.27041 4.27549 4.28715 4.29068 4.30774 4.31077 4.31213 4.32015 4.33516 4.33970 4.34851 4.35272 4.35799 4.36194 4.36830 4.38071 4.38115 4.39125 4.39651 4.39864 4.40418 4.41241 4.41801 4.42628 4.43788 4.44040 4.44246 4.44427 4.45281 4.45568 4.46043 4.46323 4.47128 4.49008 4.49993 4.50664 4.51296 4.52363 4.53117 4.53504 4.53925 4.55195 4.56110 4.56988 4.58195 4.58613 4.58674 4.60692 4.61443 4.61790 4.62405 4.62647 4.63399 4.64501 4.65378 4.65725 4.66177 4.67822 4.70036 4.70639 4.72252 4.72710 4.74555 4.75168 4.75455 4.77868 4.78245 4.79405 4.80001 4.80199 4.81122 4.81707 4.83530 4.83752 4.84036 4.84877 4.85013 4.86108 4.86409 4.88277 4.89672 4.90657 4.91271 4.92461 4.93292 4.93650 4.94531 4.95702 4.96504 4.97646 5.00645 5.00879 5.01831 5.02032 5.04034 5.05397 5.05613 5.06912 5.07261 5.07984 5.09083 5.10405 5.11440 5.11994 5.13029 5.14680 5.15243 5.16055 5.17493 5.19727 5.23118 5.23777 5.24659 5.25132 5.25681 5.26205 5.27212 5.27276 5.27695 5.28224 5.28852 5.30313 5.31584 5.31868 5.32566 5.35682 5.36085 5.36341 5.37595 5.38248 5.38917 5.39325 5.41034 5.41549 5.41662 5.42303 5.43705 5.45122 5.45566 5.45757 5.46904 5.47860 5.48462 5.50115 5.50654 5.51352 5.52216 5.52852 5.56614 5.57287 5.60237 5.60539 5.63724 5.64583 5.65456 5.67973 5.69281 5.71844 5.73076 5.74513 5.75890 5.77478 5.78650 5.79556 5.80465 5.82845 5.85291 5.91670 5.93028 5.98161 5.99801 6.03827 6.04107 6.05874 6.07114 6.09557 6.10556 6.11454 6.15387 6.16927 6.20741 6.23015 6.24149 6.25316 6.28784 6.30203 6.39852 6.51547 6.54482 6.60717 6.64590 6.73190 6.82700 6.85017 6.95165 7.06303 7.24973 7.36188 15.97194 22.84605 23.02872 23.08583 23.10181 23.14405 23.18088 23.22007 23.25713 23.26234 23.28257 23.29073 23.31949 23.35198 23.36300 23.37767 23.44710 23.55715 23.63154 23.79529 23.86550 23.90192 24.06739 32.91099 33.02105 33.12939 34.83333 34.87204 35.19507 43.02824 44.23420 119.75637 2-A. 3.5248 0.8526 -1.6834 3.9981 -184.8834 -160.4646 -178.1882 5.8197 -13.5068 7.4461 -10.3714 14.0475 -3.6761 5.8197 -13.5068 7.4461 271.2597 -25.6866 41.8418 27.8294 23.9568 -12.8939 62.0955 -1.8713 15.6319 -24.0330 -6659.7880 -3660.3202 -2889.7631 -16.0059 -4.3444 11.7396 143.0501 52.5600 51.3430 -1554.4679 -1446.7426 -1111.3883 29.7660 -9.4101 -16.2208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 BPR 2024-07-13T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1410.1291896 S2=0.786671 S2-1=0. S2A=0.751235 RMSD=5.040e-09 Dipole=-1.5585438,0.1122855,-0.180535 Quadrupole=0.2956345,12.1812767,-12.4769111,1.1899191,9.1524699,0.9771192 PG=C01 [X(C22H16B1I1N3O1)] 0 2.8734997418 -0.1516724139 -0.7631987399 0 4.0972277021 -0.1745293324 -0.7173890204 0 -0.1316682914 -0.0982430495 -0.8139639567 0 -2.3339668902 1.1139451599 -0.9002536879 0 -2.3813370779 -1.2245085019 -0.8580914098 0 -3.7125127926 1.1629646292 -0.9553768643 0 -1.7034752026 2.005905469 -0.8693767723 0 -3.7607945979 -1.2195787619 -0.9095859543 0 -1.785808063 -2.1402872618 -0.8253143577 0 -4.4583974759 -0.0140282912 -0.9626511725 0 -4.1934604541 2.1412375077 -0.985901208 0 -4.2811294359 -2.1780082 -0.9055496786 0 -5.5487260562 0.0072876136 -1.004062581 0 -1.6474136869 -0.0692235156 -0.8586445412 0 2.0927529637 -1.4074045088 -0.8316324983 0 2.1358484799 1.1302177165 -0.7187411583 0 0.7178044998 1.2135289621 -0.7340467661 0 0.6719571384 -1.4413820102 -0.8465230558 0 2.905334884 2.2955609333 -0.6188855982 0 2.2802554118 3.5246085234 -0.5231131624 0 0.8805924671 3.5331324468 -0.5429823465 0 0.1435231919 2.4443817464 -0.6479240757 0 3.9921650271 2.1910541323 -0.6095321439 0 2.8440962131 4.4550778821 -0.4401216931 0 0.3363186732 4.4826310997 -0.4724849099 0 0.7578285431 -3.7737411896 -0.8737756859 0 2.1566562097 -3.813848478 -0.8696022508 0 2.822705346 -2.6022098479 -0.8476571337 0 0.0570114963 -2.6552942018 -0.8643830349 0 3.9125358993 -2.5353417268 -0.8356376742 0 0.1818177164 -4.7068198337 -0.8849215752 0 2.6890575493 -4.7661003412 -0.8810513356 0 0.1390855077 -0.8196623349 2.5291956066 0 1.5269985705 -0.7094748354 2.4456689579 0 2.1405993481 0.539115446 2.5145643015 0 1.3628545408 1.6860541171 2.6643773876 0 -0.0249861669 1.5918076106 2.751289618 0 -0.6266745637 0.3346668433 2.6895915191 0 -0.3367100984 -1.7991802168 2.4595710516 0 2.128089564 -1.6103665665 2.306726777 0 3.2259393678 0.6185272052 2.4274846451 0 1.836709029 2.669253138 2.6985902996 0 -0.6303946161 2.4926056004 2.8613325214 0 -2.7225476723 0.1743894974 2.8588654479