Gaussian 16 GINC-GALAXY140 HU716XARE [B12I8-SCN](1-)1,2,3-S; 4-CN ES64L-G16RevC.01 29-Jan-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 23 23 145 145 876 (5D, 7F) def2TZVPP 36 36 CS[SG(CB4I2NS),X(B8I6)] CS[SG(CB4I2NS),X(B8I6)] RB3LYP def2TZVPP FOpt #P B3LYP/def2TZVPP Opt=(CalcFC,VeryTight) EmpiricalDispersion=GD3BJ Freq Integral=SuperFineGrid SCF=(Conver=10) 1203.0501599999998 -1 1 AuxInfo=1/0/N:22,3,4,1,9,5,10,11,6,12,2,8,7,17,16,18,15,20,13,14,19,23,21/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)(20,21)/CRV:1.2,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,22.1,23.3/rA:23B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIS3C2N1/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s11;s6;s5;s1;s4;s9;s12;s10;s2s7s8;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/g16 /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l1.exe "/scratch_zfsvol/tmp/g16/hu716xare/B12I8SCN_123S-4CN_TZ/Gau-28917.inp" -scrdir="/scratch_zfsvol/tmp/g16/hu716xare/B12I8SCN_123S-4CN_TZ/" NPROC=24 MEM=64GB CHK=/nfs/user/hu716xare/g16/chk/B12I8SCN_123S-4CN_TZ.chk #P B3LYP/def2TZVPP Opt=(CalcFC,VeryTight) EmpiricalDispersion=GD3BJ Fr 1/7=1,10=4,18=20,19=15,26=5,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-5,75=-7,124=41,140=1/1,2,3 4//1 5/5=2,6=10,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/7=1,10=4,18=20,19=15,26=5/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,75=-7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=10,38=5/2 7//1,2,3,16 1/7=1,18=20,19=15,26=5/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 [B12I8-SCN](1-) 1,2,3-S; 4-CN 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 11 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 32 12 14 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 31.9720718 12.0000000 14.0030740 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 0 0 2 -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 /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 22 2 3 4 5 6 16 3 6 7 8 21 4 8 9 22 5 9 10 17 6 10 11 15 7 11 14 8 11 12 21 9 12 21 10 12 18 11 12 20 12 13 19 23 1.7405 1.8266 1.8201 1.817 1.8235 2.166 1.7477 1.7408 1.6728 1.6761 1.9414 1.7656 1.7477 1.8266 1.5447 1.8191 1.8201 1.8191 2.1722 1.7667 1.8244 1.8174 2.1715 1.741 1.8274 2.1789 1.6728 1.7409 1.741 1.937 1.7405 1.7408 1.9414 1.817 1.8235 2.166 1.8174 1.7667 2.1715 1.8274 2.1651 2.1789 1.1603 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 2 3 3 3 4 4 5 6 1 1 3 3 3 6 6 1 1 1 2 2 2 4 4 8 9 1 1 1 3 3 3 5 5 9 10 1 1 1 4 4 4 6 6 10 11 1 1 1 2 2 2 5 5 7 11 2 2 6 6 6 8 12 2 2 3 3 3 7 12 3 3 3 4 4 4 8 8 10 12 4 4 4 5 5 5 9 9 11 12 5 5 5 6 6 6 7 7 10 12 7 7 7 8 8 8 9 9 10 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 4 5 16 5 6 16 6 16 16 16 7 8 6 7 21 8 21 8 9 22 4 9 22 8 22 22 22 9 10 17 5 10 17 9 17 17 17 10 11 15 6 11 15 10 15 15 15 7 11 14 5 11 14 7 14 14 14 11 12 8 12 21 11 21 9 12 7 12 21 9 21 10 12 18 8 12 18 10 18 18 18 11 12 20 9 12 20 11 20 20 20 7 12 13 10 12 13 10 13 13 13 9 10 19 10 11 19 11 19 19 19 102.1323 102.1782 125.9023 105.9542 107.1184 121.5346 105.924 123.3561 124.3152 123.2189 112.2246 112.3385 114.6513 111.1058 115.6419 111.2137 115.2505 105.1189 110.3608 121.8378 104.0862 105.1189 122.6008 104.0862 126.0205 122.6008 121.8378 110.952 108.9559 120.1964 108.4805 108.4805 120.6893 108.9559 122.0394 120.1964 122.0394 108.8617 111.0237 120.2579 108.4003 108.7872 121.4639 108.3357 121.5113 121.6556 120.5029 105.2872 110.2757 122.053 104.2446 105.336 121.4117 104.1218 127.2141 121.5809 122.1982 112.4398 111.3665 111.3665 114.9569 115.4614 112.4398 115.4614 112.3385 111.2137 111.1058 114.6513 115.6419 112.2246 115.2505 105.9542 107.1184 121.5346 102.1323 105.924 123.3561 102.1782 125.9023 124.3152 123.2189 108.7872 108.4003 121.4639 108.8617 108.3357 121.6556 111.0237 120.2579 120.5029 121.5113 102.0335 106.0379 123.6591 106.0379 106.8956 122.4893 102.0335 126.1998 123.6591 122.4893 105.2872 104.1218 121.5809 104.2446 105.336 121.4117 110.2757 122.053 127.2141 122.1982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A112 A113 A114 A115 A116 A117 A118 A119 1 11 9 3 1 11 9 3 2 7 8 22 2 7 8 22 21 21 21 23 21 21 21 23 9 1 1 16 9 1 1 16 -1 -1 -1 -1 -2 -2 -2 -2 176.7338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0011 176.7338 180.6449 182.3568 181.9515 177.6432 177.6504 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 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 4 4 5 5 16 16 5 5 5 6 6 6 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 3 3 3 16 16 16 3 3 3 4 4 4 16 16 16 6 6 6 7 7 7 21 21 21 3 3 3 8 8 8 21 21 21 1 1 3 3 1 1 6 6 2 2 2 8 8 8 22 22 22 1 1 1 4 4 4 22 22 22 1 1 1 2 2 2 22 22 22 3 3 3 9 9 9 17 17 17 1 1 1 5 5 5 17 17 17 1 1 1 3 3 3 17 17 17 4 4 4 10 10 10 15 15 15 1 1 1 6 6 6 15 15 15 1 1 1 4 4 4 15 15 15 1 1 1 5 5 5 14 14 14 1 1 1 2 2 2 14 14 14 6 6 11 11 2 2 2 8 8 8 2 2 2 6 6 6 21 21 21 8 2 2 2 7 7 7 2 2 2 3 3 3 21 21 21 3 3 3 8 8 8 18 18 18 3 3 3 4 4 4 18 18 18 4 4 4 9 9 9 20 20 20 4 4 4 5 5 5 20 20 20 5 5 5 6 6 6 13 13 13 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 21 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 7 8 7 8 7 8 8 9 22 8 9 22 8 9 22 9 10 17 9 10 17 9 10 17 10 11 15 10 11 15 10 11 15 7 11 14 7 11 14 7 11 14 4 9 22 4 9 22 4 9 22 5 11 14 5 11 14 5 11 14 11 12 11 12 9 12 9 12 5 10 17 5 10 17 5 10 17 7 12 21 7 12 21 7 12 21 10 12 18 10 12 18 10 12 18 6 11 15 6 11 15 6 11 15 8 12 18 8 12 18 8 12 18 11 12 20 11 12 20 11 12 20 2 7 14 2 7 14 2 7 14 9 12 20 9 12 20 9 12 20 7 12 13 7 12 13 7 12 13 8 12 21 8 12 21 8 12 21 10 12 13 10 12 13 10 12 13 3 9 3 9 5 10 13 5 10 13 9 10 19 9 10 19 9 10 19 2 4 10 18 4 10 18 10 11 19 10 11 19 10 11 19 5 11 20 5 11 20 5 11 20 7 11 19 7 11 19 7 11 19 6 7 13 6 7 13 6 7 13 7 8 19 7 8 19 7 8 19 8 9 19 8 9 19 8 9 19 -63.3869 1.9547 -1.8442 63.4973 148.4085 -146.2499 -60.3674 0.8514 154.0742 0.4477 61.6665 -145.1107 149.9383 -148.8428 4.38 -3.1911 60.9468 -150.9655 -63.4754 0.6625 148.7503 146.0812 -149.7809 -1.6932 -61.0125 3.0808 151.7035 -0.5137 63.5796 -147.7978 148.1051 -147.8016 0.8211 -0.5781 -61.954 143.685 60.0741 -1.3018 -155.6628 -149.4314 149.1927 -5.1684 -3.8268 -66.9366 147.8368 63.2553 0.1455 -145.0811 133.9825 70.8727 -74.3539 3.7123 66.7416 -148.6829 -63.4683 -0.439 144.1365 -134.2654 -71.2361 73.3395 -0.0696 68.8177 -68.6517 0.2357 0.0 -68.6635 68.6635 0.0 2.289 -61.5478 150.3706 61.5478 -2.289 -150.3706 -148.0816 148.0816 0.0 -0.1455 66.9366 -70.8727 -63.2553 3.8268 -133.9825 145.0811 -147.8368 74.3539 -0.8514 -61.6665 148.8428 60.3674 -0.4477 -149.9383 -154.0742 145.1107 -4.38 -0.1937 -65.2568 147.9465 64.8571 -0.206 -147.0026 -147.7575 147.1794 0.3828 3.1911 63.4754 -146.0812 -60.9468 -0.6625 149.7809 150.9655 -148.7503 1.6932 0.206 -64.8571 147.0026 65.2568 0.1937 -147.9465 -147.1794 147.7575 -0.3828 -1.9993 -61.4119 148.2272 61.4825 2.0699 -148.2911 -150.1215 150.4659 0.105 0.0 64.9188 -146.7398 -64.9188 0.0 148.3414 146.7398 -148.3414 0.0 -3.1129 -63.3078 147.0505 61.1806 0.9858 -148.656 -151.6479 148.1573 -1.4844 0.5089 -66.7192 71.5935 63.5718 -3.6563 134.6564 -143.9641 148.8078 -72.8796 1.4273 62.1436 -148.6567 -60.0291 0.6872 149.8869 155.7446 -143.5392 5.6606 -0.2357 -68.8177 68.6517 0.0696 1.9462 63.6979 -147.1779 -63.6979 -1.9462 147.1779 -0.5089 -63.5718 143.9641 66.7192 3.6563 -148.8078 -71.5935 -134.6564 72.8796 67.3769 -1.9547 -63.4973 146.2499 63.3869 1.8442 -148.4085 63.4683 0.439 -144.1365 -3.7123 -66.7416 148.6829 134.2654 71.2361 -73.3395 0.5137 -63.5796 147.7978 61.0125 -3.0808 -151.7035 -148.1051 147.8016 -0.8211 0.5781 61.954 -143.685 -60.0741 1.3018 155.6628 149.4314 -149.1927 5.1684 -0.9858 -61.1806 148.656 63.3078 3.1129 -147.0505 -148.1573 151.6479 1.4844 61.4119 1.9993 -148.2272 -2.0699 -61.4825 148.2911 -150.4659 150.1215 -0.105 60.0291 -1.4273 -155.7446 -0.6872 -62.1436 143.5392 -149.8869 148.6567 -5.6606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 584 440 A' A" 494 382 A' A" 1655 1024 4745.0745512021 16 2.07e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 43956 NPrTT= 154913 LenC2= 39675 LenP2D= 97943. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 876 RedAO= T EigKep= 1.09D-06 NBF= 494 382 NBsUse= 876 1.00D-06 EigRej= -1.00D+00 NBFU= 494 382 Berny optimization. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01022 0.01030 0.01122 0.01128 0.01169 0.01198 0.01222 0.01222 0.01337 0.01427 0.01445 0.01497 0.01533 0.01546 0.01577 0.01795 0.01837 0.01904 0.01908 0.01979 0.02042 0.02061 0.02103 0.02171 0.02292 0.02310 0.02340 0.02574 0.02631 0.03264 0.03367 0.03393 0.03555 0.03761 0.03841 0.03943 0.03968 0.05205 0.05346 0.05487 0.05527 0.05772 0.05992 0.06375 0.06535 0.06855 0.07402 0.07409 0.07584 0.07683 0.07711 0.08790 0.09885 0.13508 0.13527 0.13865 0.13869 0.13957 0.14036 0.14072 0.14309 0.25561 1.23562 -5.61727632e-11 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 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 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 3.27226 3.43626 3.43049 3.42261 3.43176 4.07447 3.28677 3.27351 3.14897 3.15759 3.63754 3.31823 3.28677 3.43626 2.89970 3.42774 3.43049 3.42774 4.08648 3.32209 3.43849 3.42304 4.08579 3.27494 3.43936 4.09999 3.14897 3.27189 3.27494 3.63036 3.27226 3.27351 3.63754 3.42261 3.43176 4.07447 3.42304 3.32209 4.08579 3.43936 4.07366 4.09999 2.17579 1.78141 1.78171 2.19824 1.84649 1.86782 2.12332 1.84737 2.15350 2.17041 2.15140 1.96000 1.96188 2.00071 1.93747 2.01649 1.94082 2.01063 1.83710 1.93141 2.12497 1.81888 1.83710 2.13608 1.81888 2.20086 2.13608 2.12497 1.93628 1.90130 2.09802 1.89123 1.89123 2.10845 1.90130 2.13029 2.09802 2.13029 1.90013 1.93800 2.09896 1.89194 1.89856 2.11980 1.89027 2.12126 2.12322 2.10297 1.83830 1.92725 2.12989 1.81976 1.83884 2.11694 1.81716 2.22240 2.11993 2.13238 1.96359 1.94405 1.94405 2.00776 2.01335 1.96359 2.01335 1.96188 1.94082 1.93747 2.00071 2.01649 1.96000 2.01063 1.84649 1.86782 2.12332 1.78141 1.84737 2.15350 1.78171 2.19824 2.17041 2.15140 1.89856 1.89194 2.11980 1.90013 1.89027 2.12322 1.93800 2.09896 2.10297 2.12126 1.77971 1.84996 2.15897 1.84996 1.86540 2.13822 1.77971 2.20274 2.15897 2.13822 1.83830 1.81716 2.11993 1.81976 1.83884 2.11694 1.92725 2.12989 2.22240 2.13238 3.08319 3.08791 3.08319 3.15331 3.18272 3.17655 3.10047 3.09868 -1.10596 0.03464 -0.03213 1.10847 2.59015 -2.55244 -1.05421 0.01492 2.69366 0.00490 1.07403 -2.53041 2.61618 -2.59788 0.08087 -0.05651 1.06220 -2.63604 -1.10794 0.01077 2.59572 2.54933 -2.61515 -0.03019 -1.06427 0.05401 2.64813 -0.00897 1.10931 -2.57975 2.58558 -2.57933 0.01480 -0.00768 -1.07792 2.50709 1.04814 -0.02210 -2.72028 -2.60835 2.60459 -0.09358 -0.06471 -1.16982 2.58290 1.10525 0.00014 -2.53032 2.33647 1.23136 -1.29910 0.06303 1.16461 -2.59816 -1.10828 -0.00670 2.51371 -2.34069 -1.23910 1.28131 -0.00160 1.20247 -1.19904 0.00503 -0.00000 -1.19987 1.19987 -0.00000 0.03836 -1.07522 2.62316 1.07522 -0.03836 -2.62316 -2.58480 2.58480 0.00000 -0.00014 1.16982 -1.23136 -1.10525 0.06471 -2.33647 2.53032 -2.58290 1.29910 -0.01492 -1.07403 2.59788 1.05421 -0.00490 -2.61618 -2.69366 2.53041 -0.08087 -0.00273 -1.13836 2.58356 1.13139 -0.00425 -2.56550 -2.57914 2.56841 0.00715 0.05651 1.10794 -2.54933 -1.06220 -0.01077 2.61515 2.63604 -2.59572 0.03019 0.00425 -1.13139 2.56550 1.13836 0.00273 -2.58356 -2.56841 2.57914 -0.00715 -0.03429 -1.07228 2.58754 1.07341 0.03543 -2.58795 -2.62003 2.62517 0.00180 -0.00000 1.13285 -2.56134 -1.13285 0.00000 2.58900 2.56134 -2.58900 0.00000 -0.05479 -1.10522 2.56557 1.06787 0.01744 -2.59495 -2.64748 2.58527 -0.02712 0.00790 -1.16499 1.24544 1.11023 -0.06266 2.34777 -2.51131 2.59899 -1.27377 0.02469 1.08271 -2.59554 -1.04753 0.01049 2.61542 2.72213 -2.50304 0.10189 -0.00503 -1.20247 1.19904 0.00160 0.03448 1.11281 -2.56795 -1.11281 -0.03448 2.56795 -0.00790 -1.11023 2.51131 1.16499 0.06266 -2.59899 -1.24544 -2.34777 1.27377 1.17852 -0.03464 -1.10847 2.55244 1.10596 0.03213 -2.59015 1.10828 0.00670 -2.51371 -0.06303 -1.16461 2.59816 2.34069 1.23910 -1.28131 0.00897 -1.10931 2.57975 1.06427 -0.05401 -2.64813 -2.58558 2.57933 -0.01480 0.00768 1.07792 -2.50709 -1.04814 0.02210 2.72028 2.60835 -2.60459 0.09358 -0.01744 -1.06787 2.59495 1.10522 0.05479 -2.56557 -2.58527 2.64748 0.02712 1.07228 0.03429 -2.58754 -0.03543 -1.07341 2.58795 -2.62517 2.62003 -0.00180 1.04753 -0.02469 -2.72213 -0.01049 -1.08271 2.50304 -2.61542 2.59554 -0.10189 0.00000 0.00000 -0.00000 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-2.58558 2.57933 -0.01480 0.00768 1.07792 -2.50709 -1.04814 0.02211 2.72028 2.60835 -2.60459 0.09358 -0.01744 -1.06787 2.59496 1.10522 0.05479 -2.56557 -2.58527 2.64748 0.02712 1.07228 0.03429 -2.58754 -0.03543 -1.07341 2.58795 -2.62517 2.62003 -0.00180 1.04752 -0.02469 -2.72213 -0.01049 -1.08271 2.50304 -2.61542 2.59554 -0.10189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000006 0.000001 0.000002 0.000001 0.000006 0.000004 YES YES YES YES -2.043192e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 22 2 3 4 5 6 16 3 6 7 8 21 4 8 9 22 5 9 10 17 6 10 11 15 7 11 14 8 11 12 21 9 12 21 10 12 18 11 12 20 12 13 19 23 1.7316 1.8184 1.8153 1.8112 1.816 2.1561 1.7393 1.7323 1.6664 1.6709 1.9249 1.7559 1.7393 1.8184 1.5345 1.8139 1.8153 1.8139 2.1625 1.758 1.8196 1.8114 2.1621 1.733 1.82 2.1696 1.6664 1.7314 1.733 1.9211 1.7316 1.7323 1.9249 1.8112 1.816 2.1561 1.8114 1.758 2.1621 1.82 2.1557 2.1696 1.1514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 2 3 3 3 4 4 5 6 1 1 3 3 3 6 6 1 1 1 2 2 2 4 4 8 9 1 1 1 3 3 3 5 5 9 10 1 1 1 4 4 4 6 6 10 11 1 1 1 2 2 2 5 5 7 11 2 2 6 6 6 8 12 2 2 3 3 3 7 12 3 3 3 4 4 4 8 8 10 12 4 4 4 5 5 5 9 9 11 12 5 5 5 6 6 6 7 7 10 12 7 7 7 8 8 8 9 9 10 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 4 5 16 5 6 16 6 16 16 16 7 8 6 7 21 8 21 8 9 22 4 9 22 8 22 22 22 9 10 17 5 10 17 9 17 17 17 10 11 15 6 11 15 10 15 15 15 7 11 14 5 11 14 7 14 14 14 11 12 8 12 21 11 21 9 12 7 12 21 9 21 10 12 18 8 12 18 10 18 18 18 11 12 20 9 12 20 11 20 20 20 7 12 13 10 12 13 10 13 13 13 9 10 19 10 11 19 11 19 19 19 102.0673 102.0843 125.95 105.7963 107.0183 121.657 105.8468 123.3863 124.3551 123.2662 112.2996 112.4075 114.6323 111.0086 115.5366 111.2006 115.2008 105.2582 110.6615 121.752 104.2141 105.2582 122.3886 104.2141 126.0999 122.3886 121.752 110.9408 108.9366 120.2076 108.3596 108.3596 120.8053 108.9366 122.0564 120.2076 122.0564 108.8693 111.0392 120.2618 108.4004 108.7797 121.4559 108.3046 121.5395 121.6518 120.4912 105.327 110.4231 122.0337 104.2645 105.3576 121.2918 104.1158 127.3343 121.4633 122.1765 112.5051 111.3858 111.3858 115.0359 115.3565 112.5051 115.3565 112.4075 111.2006 111.0086 114.6323 115.5366 112.2996 115.2008 105.7963 107.0183 121.657 102.0673 105.8468 123.3863 102.0843 125.95 124.3551 123.2662 108.7797 108.4004 121.4559 108.8693 108.3046 121.6518 111.0392 120.2618 120.4912 121.5395 101.9701 105.995 123.7001 105.995 106.8798 122.5108 101.9701 126.2075 123.7001 122.5108 105.327 104.1158 121.4633 104.2645 105.3576 121.2918 110.4231 122.0337 127.3343 122.1765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A112 A113 A114 A115 A116 A117 A118 1 11 9 3 1 11 9 2 7 8 22 2 7 8 21 21 21 23 21 21 21 9 1 1 16 9 1 1 -1 -1 -1 -1 -2 -2 -2 176.654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.924 176.654 180.6715 182.3563 182.0029 177.6437 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 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 4 4 5 5 16 16 5 5 5 6 6 6 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 3 3 3 16 16 16 3 3 3 4 4 4 16 16 16 6 6 6 7 7 7 21 21 21 3 3 3 8 8 8 21 21 21 1 1 3 3 1 1 6 6 2 2 2 8 8 8 22 22 22 1 1 1 4 4 4 22 22 22 1 1 1 2 2 2 22 22 22 3 3 3 9 9 9 17 17 17 1 1 1 5 5 5 17 17 17 1 1 1 3 3 3 17 17 17 4 4 4 10 10 10 15 15 15 1 1 1 6 6 6 15 15 15 1 1 1 4 4 4 15 15 15 1 1 1 5 5 5 14 14 14 1 1 1 2 2 2 14 14 14 6 6 11 11 2 2 2 8 8 8 2 2 2 6 6 6 21 21 21 8 2 2 2 7 7 7 2 2 2 3 3 3 21 21 21 3 3 3 8 8 8 18 18 18 3 3 3 4 4 4 18 18 18 4 4 4 9 9 9 20 20 20 4 4 4 5 5 5 20 20 20 5 5 5 6 6 6 13 13 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 21 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 7 8 7 8 7 8 8 9 22 8 9 22 8 9 22 9 10 17 9 10 17 9 10 17 10 11 15 10 11 15 10 11 15 7 11 14 7 11 14 7 11 14 4 9 22 4 9 22 4 9 22 5 11 14 5 11 14 5 11 14 11 12 11 12 9 12 9 12 5 10 17 5 10 17 5 10 17 7 12 21 7 12 21 7 12 21 10 12 18 10 12 18 10 12 18 6 11 15 6 11 15 6 11 15 8 12 18 8 12 18 8 12 18 11 12 20 11 12 20 11 12 20 2 7 14 2 7 14 2 7 14 9 12 20 9 12 20 9 12 20 7 12 13 7 12 13 7 12 13 8 12 21 8 12 21 8 12 21 10 12 13 10 12 13 10 12 13 3 9 3 9 5 10 13 5 10 13 9 10 19 9 10 19 9 10 19 2 4 10 18 4 10 18 10 11 19 10 11 19 10 11 19 5 11 20 5 11 20 5 11 20 7 11 19 7 11 19 7 11 19 6 7 13 6 7 13 6 7 13 7 8 19 7 8 19 7 8 19 8 9 19 8 9 19 8 9 -63.367 1.9845 -1.8407 63.5109 148.4046 -146.2438 -60.4019 0.8548 154.3355 0.2808 61.5374 -144.9819 149.8959 -148.8474 4.6332 -3.2378 60.8595 -151.0337 -63.4801 0.6172 148.724 146.0659 -149.8368 -1.73 -60.9782 3.0946 151.7269 -0.5138 63.559 -147.8087 148.1427 -147.7845 0.8478 -0.4399 -61.7602 143.6456 60.0538 -1.2665 -155.8607 -149.4475 149.2322 -5.362 -3.7078 -67.026 147.9893 63.3263 0.0081 -144.9766 133.8699 70.5517 -74.433 3.6114 66.7274 -148.8634 -63.4999 -0.384 144.0252 -134.1114 -70.9954 73.4138 -0.0917 68.8964 -68.6997 0.2884 0.0 -68.7476 68.7476 0.0 2.1981 -61.6058 150.2961 61.6058 -2.1981 -150.2961 -148.098 148.098 0.0 -0.0081 67.026 -70.5517 -63.3263 3.7078 -133.8699 144.9766 -147.9893 74.433 -0.8548 -61.5374 148.8474 60.4019 -0.2808 -149.8959 -154.3355 144.9819 -4.6332 -0.1565 -65.2234 148.0274 64.8236 -0.2433 -146.9925 -147.7741 147.159 0.4098 3.2378 63.4801 -146.0659 -60.8595 -0.6172 149.8368 151.0337 -148.724 1.73 0.2433 -64.8236 146.9925 65.2234 0.1565 -148.0274 -147.159 147.7741 -0.4098 -1.9648 -61.4369 148.2549 61.502 2.0298 -148.2784 -150.1168 150.4111 0.1029 0.0 64.9075 -146.7538 -64.9075 0.0 148.3387 146.7538 -148.3387 0.0 -3.1393 -63.3245 146.9964 61.1844 0.9991 -148.68 -151.6894 148.1253 -1.5538 0.4526 -66.7491 71.3582 63.6117 -3.59 134.5173 -143.8873 148.911 -72.9817 1.4148 62.0346 -148.7138 -60.0188 0.601 149.8526 155.9664 -143.4138 5.8379 -0.2884 -68.8964 68.6997 0.0917 1.9756 63.7593 -147.1326 -63.7593 -1.9756 147.1326 -0.4526 -63.6117 143.8873 66.7491 3.59 -148.911 -71.3582 -134.5173 72.9817 67.5243 -1.9845 -63.5109 146.2438 63.367 1.8407 -148.4046 63.4999 0.384 -144.0252 -3.6114 -66.7274 148.8634 134.1114 70.9954 -73.4138 0.5138 -63.559 147.8087 60.9782 -3.0946 -151.7269 -148.1427 147.7845 -0.8478 0.4399 61.7602 -143.6456 -60.0538 1.2665 155.8607 149.4475 -149.2322 5.362 -0.9991 -61.1844 148.68 63.3245 3.1393 -146.9964 -148.1253 151.6894 1.5538 61.4369 1.9648 -148.2549 -2.0298 -61.502 148.2784 -150.4111 150.1168 -0.1029 60.0188 -1.4148 -155.9664 -0.601 -62.0346 143.4138 -149.8526 148.7138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.1844608930 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203.0501599999998 AuxInfo=1/0/N:22,3,4,1,9,5,10,11,6,12,2,8,7,17,16,18,15,20,13,14,19,23,21/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)(20,21)/CRV:1.2,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,22.1,23.3/rA:23B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIS3C2N1/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s11;s6;s5;s1;s4;s9;s12;s10;s2s7s8;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.740518 0.000000 1.826643 1.747696 0.000000 1.820136 2.770185 1.765629 0.000000 1.817009 2.768613 2.909080 1.819094 0.000000 1.823515 1.740793 2.936446 2.908495 1.766726 0.000000 2.833762 1.672807 2.821031 3.269557 2.766435 1.740962 0.000000 2.838376 1.676118 1.747696 2.770185 3.274607 2.819807 1.672807 0.000000 2.999180 2.838376 1.826643 1.820136 2.961941 3.482896 2.833762 1.740518 0.000000 2.961941 3.274607 2.909080 1.819094 1.824356 2.911613 2.766435 2.768613 1.817009 0.000000 2.995669 2.837664 3.484042 2.956632 1.817439 1.827380 1.740917 2.837664 2.995669 1.817439 0.000000 3.482896 2.819807 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3.505707 3.539095 3.511426 2.178888 4.155346 6.567544 6.690857 7.819798 6.687390 4.169864 0.000000 4.929534 5.445896 4.881369 3.485378 3.493072 4.888203 4.773012 4.772811 3.463089 2.171450 3.467651 3.441916 4.120476 6.690857 4.103562 6.665346 4.104901 4.133231 4.221048 0.000000 3.679644 1.941368 3.124081 4.389100 4.385743 3.111675 1.937023 1.941368 3.679644 4.385743 3.676171 3.111675 5.293248 4.288637 6.437091 5.295991 6.436196 5.295991 4.288637 6.437091 0.000000 2.949550 2.889605 1.544744 2.951535 4.331720 4.314235 4.193660 2.889605 2.949550 4.331720 5.026113 4.314235 7.190666 6.056651 6.116578 3.813761 3.832958 3.813761 6.056651 6.116578 3.901944 0.000000 3.987325 3.918152 2.704545 4.022068 5.452185 5.402766 5.273392 3.918152 3.987325 5.452185 6.182768 5.402766 8.346371 7.013251 7.139799 4.422748 4.510687 4.422748 7.013251 7.139799 4.711278 1.160307 0.000000 CB12I8NS(1-) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203.0501599999998 AuxInfo=1/0/N:22,3,4,1,9,5,10,11,6,12,2,8,7,17,16,18,15,20,13,14,19,23,21/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)(20,21)/CRV:1.2,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,22.1,23.3/rA:23B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIS3C2N1/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s11;s6;s5;s1;s4;s9;s12;s10;s2s7s8;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.0585606 0.0509714 0.0413522 -88.84183 -14.22561 -10.10602 -7.91664 -6.74535 -6.74535 -6.74218 -6.74201 -6.74201 -6.73670 -6.73670 -6.73616 -6.72686 -6.72686 -6.72672 -6.71737 -6.71683 -6.71658 -6.71649 -6.71613 -6.71567 -6.71540 -6.71535 -6.70201 -5.87741 -5.87514 -5.87512 -4.76764 -4.76764 -4.76461 -4.76449 -4.76449 -4.75926 -4.75926 -4.75925 -4.75925 -4.75897 -4.75897 -4.75876 -4.75593 -4.75584 -4.75572 -4.75572 -4.75564 -4.75564 -4.75036 -4.75036 -4.75033 -4.75033 -4.74979 -4.74977 -1.81618 -1.81618 -1.81324 -1.81324 -1.81319 -1.81306 -1.81306 -1.81301 -1.81301 -1.81008 -1.81000 -1.80992 -1.80992 -1.80985 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0.20801 0.20964 0.21151 0.22048 0.22324 0.23109 0.23201 0.23642 0.23646 0.24131 0.24547 0.24848 0.24923 0.25458 0.25512 0.25616 0.26060 0.26223 0.26506 0.26749 0.27534 0.27773 0.28188 0.28219 0.28353 0.28354 0.28496 0.29194 0.29258 0.29714 0.29716 0.29924 0.30390 0.30868 0.31468 0.32421 0.32528 0.33098 0.34345 0.34628 0.35094 0.35388 0.35445 0.35607 0.35977 0.36092 0.36968 0.37831 0.38435 0.38745 0.38928 0.39382 0.39928 0.39996 0.41011 0.41911 0.42071 0.42180 0.42306 0.42899 0.43079 0.43290 0.43667 0.44498 0.44836 0.45712 0.45865 0.46743 0.46772 0.47115 0.47708 0.47710 0.48353 0.48720 0.49173 0.49266 0.49610 0.50383 0.50778 0.51776 0.52262 0.52451 0.53343 0.53991 0.54374 0.54760 0.54928 0.55447 0.55821 0.56684 0.57298 0.57376 0.57821 0.57860 0.58762 0.58983 0.59356 0.59670 0.60042 0.60368 0.60684 0.60719 0.61093 0.61328 0.61786 0.61839 0.61940 0.62849 0.62996 0.63165 0.63410 0.63869 0.64100 0.64247 0.64723 0.64797 0.65704 0.66303 0.66438 0.66923 0.67306 0.67542 0.67581 0.68608 0.68912 0.70300 0.70325 0.70843 0.72762 0.72830 0.73160 0.73948 0.74433 0.74670 0.74894 0.76137 0.77399 0.78558 0.79212 0.79588 0.79812 0.80260 0.80470 0.80726 0.80835 0.81003 0.81667 0.81750 0.82686 0.83316 0.83581 0.83720 0.84388 0.84564 0.84893 0.85434 0.85455 0.85779 0.86112 0.87373 0.87741 0.88123 0.88128 0.88598 0.88865 0.88949 0.89107 0.89409 0.89663 0.89991 0.90104 0.90219 0.90987 0.91298 0.91435 0.92375 0.92880 0.93952 0.94329 0.94465 0.95389 0.95663 0.96203 0.96221 0.96891 0.97343 0.97600 0.97823 0.97963 0.98232 0.98926 0.99276 0.99517 1.00049 1.00059 1.00430 1.00753 1.00948 1.01260 1.01743 1.02370 1.02682 1.03038 1.03212 1.03695 1.03752 1.04157 1.05531 1.05709 1.06398 1.06817 1.07878 1.08331 1.08712 1.08904 1.09807 1.10672 1.10906 1.11436 1.11572 1.11720 1.12284 1.13267 1.13884 1.13973 1.14784 1.15806 1.15848 1.16097 1.17256 1.17275 1.18537 1.20283 1.20396 1.21389 1.21633 1.23023 1.23996 1.24723 1.25449 1.25851 1.26067 1.27819 1.29180 1.29383 1.29872 1.30272 1.31316 1.31688 1.32383 1.32388 1.33370 1.33792 1.35122 1.35536 1.35576 1.36298 1.36622 1.37491 1.37554 1.37818 1.38133 1.39297 1.39557 1.39812 1.40005 1.40432 1.41292 1.42857 1.43346 1.43466 1.44026 1.44323 1.44378 1.44702 1.45086 1.45479 1.46544 1.47135 1.47807 1.48446 1.48499 1.49956 1.51469 1.51758 1.52697 1.53988 1.54107 1.54622 1.54803 1.55354 1.55840 1.56490 1.56664 1.57193 1.57615 1.57884 1.58655 1.59109 1.59282 1.60129 1.60467 1.61511 1.61819 1.61821 1.62365 1.62982 1.63702 1.63985 1.64146 1.64309 1.64558 1.65060 1.65308 1.65319 1.65482 1.66046 1.66240 1.66548 1.67485 1.67939 1.68435 1.68977 1.69277 1.69413 1.69487 1.70025 1.70304 1.71252 1.71494 1.71852 1.71933 1.72394 1.72607 1.73492 1.73692 1.74452 1.74728 1.75221 1.75786 1.76009 1.76058 1.76427 1.76972 1.77196 1.77876 1.78464 1.79259 1.79912 1.79995 1.80144 1.81327 1.81336 1.82236 1.82488 1.83652 1.85021 1.86993 1.87150 1.87393 1.88563 1.88668 1.89362 1.89824 1.90281 1.90828 1.90894 1.91099 1.91699 1.92771 1.93667 1.94215 1.94361 1.95413 1.95553 1.95684 1.96189 1.97331 1.97953 1.99194 1.99636 2.01285 2.02289 2.03752 2.04991 2.06937 2.09392 2.10736 2.11081 2.12192 2.12918 2.13089 2.14939 2.15119 2.15446 2.17223 2.17408 2.17860 2.19754 2.21347 2.22809 2.23059 2.23663 2.25035 2.28148 2.28903 2.29953 2.30023 2.30453 2.31103 2.32559 2.32717 2.33943 2.34220 2.34889 2.35661 2.35978 2.38569 2.39376 2.39666 2.39951 2.40984 2.42557 2.43747 2.44448 2.45864 2.46160 2.47779 2.48151 2.49822 2.52502 2.53775 2.53912 2.56776 2.57167 2.57614 2.58918 2.59397 2.59929 2.60925 2.61784 2.62334 2.65187 2.66297 2.67158 2.67609 2.68672 2.69608 2.70105 2.71224 2.71474 2.73558 2.74972 2.75775 2.76004 2.76686 2.76729 2.77063 2.77287 2.77906 2.79498 2.80725 2.80791 2.82697 2.83378 2.85295 2.85579 2.86199 2.86426 2.88709 2.88793 2.90305 2.91322 2.91643 2.92601 2.93825 2.95314 2.96296 2.96358 2.98706 2.99312 3.01670 3.02456 3.02458 3.03558 3.03639 3.04680 3.05006 3.05018 3.05410 3.07157 3.08558 3.09058 3.10191 3.10529 3.11684 3.13158 3.13323 3.14728 3.14889 3.15520 3.15642 3.16104 3.16143 3.16350 3.16699 3.16723 3.16981 3.17741 3.17778 3.18109 3.18881 3.18962 3.19660 3.19963 3.19967 3.20540 3.20541 3.20630 3.21076 3.21345 3.21728 3.22174 3.22795 3.23383 3.23740 3.24998 3.25195 3.25418 3.25781 3.26240 3.26665 3.27313 3.27588 3.28302 3.28924 3.29443 3.29463 3.30466 3.30810 3.31051 3.31694 3.32386 3.32455 3.32986 3.33181 3.33808 3.34724 3.35127 3.35463 3.37815 3.39040 3.39157 3.40036 3.41191 3.41723 3.43002 3.43522 3.44029 3.45035 3.45278 3.45990 3.46734 3.48196 3.48701 3.48915 3.50576 3.51023 3.51165 3.51453 3.51749 3.52082 3.52304 3.52481 3.55500 3.56605 3.57353 3.57974 3.59740 3.60260 3.60352 3.61601 3.61619 3.62629 3.63196 3.63328 3.64259 3.65215 3.65711 3.66068 3.66652 3.66911 3.68826 3.69178 3.70649 3.71545 3.72398 3.73929 3.78674 3.79108 3.80242 3.80335 3.82127 3.82332 3.82709 3.91774 3.94302 3.96384 4.02147 4.06770 4.06821 4.09798 4.11355 4.18591 4.60229 4.64628 4.65134 4.73089 4.76874 4.77035 4.77371 4.78439 4.79242 4.79632 4.87248 4.87391 4.93670 5.21538 5.23005 5.74997 5.83663 5.85176 6.02212 6.84616 6.84935 7.02677 7.08693 7.09097 9.43782 9.44331 9.76485 14.69158 14.69641 14.70151 14.72524 14.73309 14.74543 14.75342 14.86446 14.93594 14.95730 15.08030 15.78421 20.18545 23.96172 32.50493 34.69402 34.70278 34.71061 34.71118 34.71521 34.73413 34.73788 34.74857 34.74989 34.75360 34.77575 34.77636 34.77951 34.79961 34.80116 34.80337 34.97794 34.98255 34.99976 35.01649 35.02785 35.02789 35.03628 35.04048 43.13225 43.15702 43.16630 43.16928 43.17571 43.20425 43.20787 43.21132 117.97954 117.98473 117.98856 117.98989 117.99369 117.99824 118.00320 118.00373 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B B B B B B B B B B B B I I I I I I I I S C N 0.064824 -0.067239 0.150988 -0.035129 -0.121836 0.233206 -0.181214 -0.067239 0.064824 -0.121836 0.026539 0.233206 -0.076255 -0.107286 -0.074653 -0.069179 -0.066023 -0.069179 -0.107286 -0.074653 -0.234906 -0.254100 -0.045574 -1.00000 3.7064 -0.7572 -0.0000 3.7830 -355.9062 -330.6590 -343.2625 16.1949 -0.0000 0.0000 -12.6303 12.6169 0.0134 16.1949 -0.0000 0.0000 114.1202 -219.9161 -0.0000 72.7145 -144.7243 0.0000 5.2641 -86.4865 -0.0000 0.0000 -8651.5581 -5775.0977 -9549.2873 406.5865 -0.0000 320.1454 -0.0000 -0.0000 0.0000 -2584.7510 -2962.5001 -2569.3773 -0.0000 0.0000 26.2701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203.0501599999998 AuxInfo=1/0/N:22,3,4,1,9,5,10,11,6,12,2,8,7,17,16,18,15,20,13,14,19,23,21/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)(20,21)/CRV:1.2,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,22.1,23.3/rA:23B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIS3C2N1/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s11;s6;s5;s1;s4;s9;s12;s10;s2s7s8;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.731607 0.000000 1.818390 1.739286 0.000000 1.815336 2.758305 1.755933 0.000000 1.811167 2.755347 2.894808 1.813881 0.000000 1.816008 1.732268 2.921881 2.897195 1.757976 0.000000 2.822238 1.666363 2.807134 3.255912 2.753158 1.733023 0.000000 2.827774 1.670922 1.739286 2.758305 3.260720 2.808242 1.666363 0.000000 2.991068 2.827774 1.818390 1.815336 2.953435 3.470334 2.822238 1.731607 0.000000 2.953435 3.260720 2.894808 1.813881 1.819568 2.900097 2.753158 2.755347 1.811167 0.000000 2.986151 2.825463 3.467867 2.947343 1.811397 1.820031 1.731412 2.825463 2.986151 1.811397 0.000000 3.470334 2.808242 2.921881 2.897195 2.900097 2.923816 1.733023 1.732268 1.816008 1.757976 1.820031 0.000000 4.953539 4.812726 5.623535 4.932137 3.501610 3.489532 3.471930 4.812726 4.953539 3.501610 2.155686 3.489532 0.000000 3.490688 3.407666 4.878580 4.927872 3.524773 2.169623 3.411117 4.747032 5.633496 4.931307 3.496493 4.880476 4.138237 0.000000 3.449915 4.751127 4.859085 3.472461 2.162106 3.426603 4.751141 5.422651 4.912388 3.480576 3.454027 4.867883 4.105428 4.206387 0.000000 2.156115 3.468582 3.474299 3.500279 3.512348 3.498897 4.814833 4.808829 4.950500 4.941383 4.964669 5.626224 6.679179 4.153164 4.118520 0.000000 3.452819 4.749726 3.413035 2.162474 3.482841 4.866217 5.418368 4.749726 3.452819 3.482841 4.913959 4.866217 6.641908 6.661863 4.089936 4.090768 0.000000 4.950500 4.808829 3.474299 3.500279 4.941383 5.626224 4.814833 3.468582 2.156115 3.512348 4.964669 3.498897 6.679179 7.787631 6.641423 6.639309 4.090768 0.000000 5.633496 4.747032 4.878580 4.927872 4.931307 4.880476 3.411117 3.407666 3.490688 3.524773 3.496493 2.169623 4.138237 6.536588 6.664832 7.787631 6.661863 4.153164 0.000000 4.912388 5.422651 4.859085 3.472461 3.480576 4.867883 4.751141 4.751127 3.449915 2.162106 3.454027 3.426603 4.105428 6.664832 4.088724 6.641423 4.089936 4.118520 4.206387 0.000000 3.654212 1.924905 3.101112 4.360430 4.356356 3.089591 1.921106 1.924905 3.654212 4.356356 3.650668 3.089591 5.262346 4.261535 6.399491 5.265315 6.399013 5.265315 4.261535 6.399491 0.000000 2.932199 2.870343 1.534457 2.934777 4.308906 4.289315 4.168589 2.870343 2.932199 4.308906 4.999366 4.289315 7.154459 6.023737 6.087870 3.796814 3.817754 3.796814 6.023737 6.087870 3.871282 0.000000 3.961396 3.889085 2.685286 3.997882 5.421326 5.368539 5.238375 3.889085 3.961396 5.421326 6.146736 5.368539 8.300778 6.971099 7.104593 4.400152 4.492321 4.400152 6.971099 7.104593 4.671925 1.151379 0.000000 CB12I8NS(1-) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203.0501599999998 AuxInfo=1/0/N:22,3,4,1,9,5,10,11,6,12,2,8,7,17,16,18,15,20,13,14,19,23,21/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)(20,21)/CRV:1.2,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,22.1,23.3/rA:23B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIS3C2N1/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s11;s6;s5;s1;s4;s9;s12;s10;s2s7s8;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.0590409 0.0513871 0.0416903 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1007 1007 1007 1007 1007 MxSgAt= 23 MxSgA2= 23. 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 43956 NPrTT= 154913 LenC2= 39731 LenP2D= 98198. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 876 RedAO= T EigKep= 1.03D-06 NBF= 494 382 NBsUse= 876 1.00D-06 EigRej= -1.00D+00 NBFU= 494 382 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1007 1007 1007 1007 1007 MxSgAt= 23 MxSgA2= 23. 1 = 6.06D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 (A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A") Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 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. 10026 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 8589934592 using IRadAn= 4. 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 48 IRICut= 120 DoRegI=T DoRafI=T 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= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 48 NMatS0= 48 NMatT0= 0 NMatD0= 48 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.13% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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. 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 48 vectors produced by pass 0 Test12= 2.08D-13 1.96D-09 XBig12= 1.60D-01 9.47D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.08D-13 1.96D-09 XBig12= 3.09D-02 2.90D-02. 48 vectors produced by pass 2 Test12= 2.08D-13 1.96D-09 XBig12= 2.40D-03 7.19D-03. 48 vectors produced by pass 3 Test12= 2.08D-13 1.96D-09 XBig12= 1.10D-04 1.18D-03. 48 vectors produced by pass 4 Test12= 2.08D-13 1.96D-09 XBig12= 3.54D-06 1.95D-04. 48 vectors produced by pass 5 Test12= 2.08D-13 1.96D-09 XBig12= 4.96D-08 2.09D-05. 48 vectors produced by pass 6 Test12= 2.08D-13 1.96D-09 XBig12= 4.12D-10 1.74D-06. 48 vectors produced by pass 7 Test12= 2.08D-13 1.96D-09 XBig12= 3.02D-12 1.64D-07. 26 vectors produced by pass 8 Test12= 2.08D-13 1.96D-09 XBig12= 3.41D-14 1.50D-08. 12 vectors produced by pass 9 Test12= 2.08D-13 1.96D-09 XBig12= 6.89D-15 5.39D-09. 11 vectors produced by pass 10 Test12= 2.08D-13 1.96D-09 XBig12= 3.37D-14 1.24D-08. 10 vectors produced by pass 11 Test12= 2.08D-13 1.96D-09 XBig12= 6.40D-14 1.48D-08. 10 vectors produced by pass 12 Test12= 2.08D-13 1.96D-09 XBig12= 2.03D-13 2.28D-08. 10 vectors produced by pass 13 Test12= 2.08D-13 1.96D-09 XBig12= 5.76D-14 1.05D-08. 10 vectors produced by pass 14 Test12= 2.08D-13 1.96D-09 XBig12= 1.49D-13 1.92D-08. 10 vectors produced by pass 15 Test12= 2.08D-13 1.96D-09 XBig12= 7.72D-14 1.42D-08. 10 vectors produced by pass 16 Test12= 2.08D-13 1.96D-09 XBig12= 6.67D-14 1.49D-08. 7 vectors produced by pass 17 Test12= 2.08D-13 1.96D-09 XBig12= 3.68D-14 7.42D-09. 7 vectors produced by pass 18 Test12= 2.08D-13 1.96D-09 XBig12= 8.28D-14 1.45D-08. 7 vectors produced by pass 19 Test12= 2.08D-13 1.96D-09 XBig12= 2.93D-14 8.06D-09. 7 vectors produced by pass 20 Test12= 2.08D-13 1.96D-09 XBig12= 8.05D-14 1.43D-08. 7 vectors produced by pass 21 Test12= 2.08D-13 1.96D-09 XBig12= 2.89D-14 6.80D-09. 7 vectors produced by pass 22 Test12= 2.08D-13 1.96D-09 XBig12= 7.98D-14 1.75D-08. 7 vectors produced by pass 23 Test12= 2.08D-13 1.96D-09 XBig12= 6.73D-14 1.41D-08. 7 vectors produced by pass 24 Test12= 2.08D-13 1.96D-09 XBig12= 6.77D-14 1.12D-08. 7 vectors produced by pass 25 Test12= 2.08D-13 1.96D-09 XBig12= 4.77D-14 9.86D-09. 7 vectors produced by pass 26 Test12= 2.08D-13 1.96D-09 XBig12= 7.28D-14 1.16D-08. 7 vectors produced by pass 27 Test12= 2.08D-13 1.96D-09 XBig12= 4.07D-14 1.02D-08. 7 vectors produced by pass 28 Test12= 2.08D-13 1.96D-09 XBig12= 8.40D-14 1.11D-08. 7 vectors produced by pass 29 Test12= 2.08D-13 1.96D-09 XBig12= 5.93D-14 1.13D-08. 7 vectors produced by pass 30 Test12= 2.08D-13 1.96D-09 XBig12= 7.78D-14 1.20D-08. 7 vectors produced by pass 31 Test12= 2.08D-13 1.96D-09 XBig12= 1.08D-13 1.16D-08. 7 vectors produced by pass 32 Test12= 2.08D-13 1.96D-09 XBig12= 5.79D-14 1.07D-08. 7 vectors produced by pass 33 Test12= 2.08D-13 1.96D-09 XBig12= 3.87D-14 8.13D-09. 7 vectors produced by pass 34 Test12= 2.08D-13 1.96D-09 XBig12= 7.90D-14 1.08D-08. 6 vectors produced by pass 35 Test12= 2.08D-13 1.96D-09 XBig12= 3.09D-14 7.80D-09. 6 vectors produced by pass 36 Test12= 2.08D-13 1.96D-09 XBig12= 1.05D-13 1.61D-08. 5 vectors produced by pass 37 Test12= 2.08D-13 1.96D-09 XBig12= 3.54D-14 9.89D-09. 5 vectors produced by pass 38 Test12= 2.08D-13 1.96D-09 XBig12= 5.47D-14 9.65D-09. 5 vectors produced by pass 39 Test12= 2.08D-13 1.96D-09 XBig12= 3.32D-14 7.29D-09. 5 vectors produced by pass 40 Test12= 2.08D-13 1.96D-09 XBig12= 7.68D-14 1.14D-08. 5 vectors produced by pass 41 Test12= 2.08D-13 1.96D-09 XBig12= 4.15D-14 8.58D-09. 5 vectors produced by pass 42 Test12= 2.08D-13 1.96D-09 XBig12= 6.09D-14 1.16D-08. 5 vectors produced by pass 43 Test12= 2.08D-13 1.96D-09 XBig12= 5.00D-14 1.02D-08. 5 vectors produced by pass 44 Test12= 2.08D-13 1.96D-09 XBig12= 6.25D-14 9.54D-09. 5 vectors produced by pass 45 Test12= 2.08D-13 1.96D-09 XBig12= 2.85D-14 6.05D-09. 5 vectors produced by pass 46 Test12= 2.08D-13 1.96D-09 XBig12= 9.01D-14 1.21D-08. 5 vectors produced by pass 47 Test12= 2.08D-13 1.96D-09 XBig12= 6.52D-14 1.12D-08. 5 vectors produced by pass 48 Test12= 2.08D-13 1.96D-09 XBig12= 6.36D-14 9.65D-09. 5 vectors produced by pass 49 Test12= 2.08D-13 1.96D-09 XBig12= 5.07D-14 8.27D-09. 4 vectors produced by pass 50 Test12= 2.08D-13 1.96D-09 XBig12= 2.89D-14 6.63D-09. 4 vectors produced by pass 51 Test12= 2.08D-13 1.96D-09 XBig12= 8.61D-14 1.14D-08. 4 vectors produced by pass 52 Test12= 2.08D-13 1.96D-09 XBig12= 6.61D-14 1.03D-08. 4 vectors produced by pass 53 Test12= 2.08D-13 1.96D-09 XBig12= 6.64D-14 1.01D-08. 4 vectors produced by pass 54 Test12= 2.08D-13 1.96D-09 XBig12= 4.44D-14 7.80D-09. 4 vectors produced by pass 55 Test12= 2.08D-13 1.96D-09 XBig12= 4.50D-14 8.69D-09. 4 vectors produced by pass 56 Test12= 2.08D-13 1.96D-09 XBig12= 6.79D-14 1.07D-08. 4 vectors produced by pass 57 Test12= 2.08D-13 1.96D-09 XBig12= 3.08D-14 6.86D-09. 4 vectors produced by pass 58 Test12= 2.08D-13 1.96D-09 XBig12= 4.59D-14 9.67D-09. 4 vectors produced by pass 59 Test12= 2.08D-13 1.96D-09 XBig12= 2.57D-14 8.13D-09. 4 vectors produced by pass 60 Test12= 2.08D-13 1.96D-09 XBig12= 6.39D-14 9.84D-09. 4 vectors produced by pass 61 Test12= 2.08D-13 1.96D-09 XBig12= 4.10D-14 7.92D-09. 4 vectors produced by pass 62 Test12= 2.08D-13 1.96D-09 XBig12= 6.17D-14 1.06D-08. 4 vectors produced by pass 63 Test12= 2.08D-13 1.96D-09 XBig12= 6.86D-14 9.89D-09. 4 vectors produced by pass 64 Test12= 2.08D-13 1.96D-09 XBig12= 4.83D-14 7.54D-09. 4 vectors produced by pass 65 Test12= 2.08D-13 1.96D-09 XBig12= 3.34D-14 7.15D-09. 4 vectors produced by pass 66 Test12= 2.08D-13 1.96D-09 XBig12= 3.39D-14 8.19D-09. 4 vectors produced by pass 67 Test12= 2.08D-13 1.96D-09 XBig12= 7.11D-14 9.89D-09. 4 vectors produced by pass 68 Test12= 2.08D-13 1.96D-09 XBig12= 4.40D-14 7.41D-09. 4 vectors produced by pass 69 Test12= 2.08D-13 1.96D-09 XBig12= 5.71D-14 8.65D-09. 4 vectors produced by pass 70 Test12= 2.08D-13 1.96D-09 XBig12= 4.64D-14 8.92D-09. 4 vectors produced by pass 71 Test12= 2.08D-13 1.96D-09 XBig12= 2.77D-14 5.41D-09. 4 vectors produced by pass 72 Test12= 2.08D-13 1.96D-09 XBig12= 3.98D-14 7.54D-09. 4 vectors produced by pass 73 Test12= 2.08D-13 1.96D-09 XBig12= 4.39D-14 9.13D-09. 4 vectors produced by pass 74 Test12= 2.08D-13 1.96D-09 XBig12= 6.06D-14 8.45D-09. 4 vectors produced by pass 75 Test12= 2.08D-13 1.96D-09 XBig12= 5.30D-14 8.70D-09. 4 vectors produced by pass 76 Test12= 2.08D-13 1.96D-09 XBig12= 6.88D-14 1.00D-08. 4 vectors produced by pass 77 Test12= 2.08D-13 1.96D-09 XBig12= 3.71D-14 7.22D-09. 3 vectors produced by pass 78 Test12= 2.08D-13 1.96D-09 XBig12= 2.89D-14 8.32D-09. 3 vectors produced by pass 79 Test12= 2.08D-13 1.96D-09 XBig12= 4.66D-14 9.32D-09. 3 vectors produced by pass 80 Test12= 2.08D-13 1.96D-09 XBig12= 4.74D-14 8.62D-09. 3 vectors produced by pass 81 Test12= 2.08D-13 1.96D-09 XBig12= 5.75D-14 8.52D-09. 3 vectors produced by pass 82 Test12= 2.08D-13 1.96D-09 XBig12= 4.03D-14 7.78D-09. 3 vectors produced by pass 83 Test12= 2.08D-13 1.96D-09 XBig12= 5.49D-14 8.21D-09. 3 vectors produced by pass 84 Test12= 2.08D-13 1.96D-09 XBig12= 3.37D-14 6.81D-09. 3 vectors produced by pass 85 Test12= 2.08D-13 1.96D-09 XBig12= 4.16D-14 7.88D-09. 2 vectors produced by pass 86 Test12= 2.08D-13 1.96D-09 XBig12= 1.36D-14 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 834 with 51 vectors. FullF1: Do perturbations 4 to 51. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 819.757 -4.069 802.542 -0.000 -0.000 828.284 1.45821053e+00 -2.97916974e-01 -1.51419904e-13 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 5 5 5 5 5 5 5 5 5 5 5 53 53 53 53 53 53 53 53 16 6 7 0.000239292 0.000732560 -0.000112752 0.001229648 -0.001421875 -0.002442238 -0.000216177 0.000733882 -0.000000000 -0.000144874 0.000863151 0.000000000 0.000325755 0.000979937 0.000154123 -0.000737214 0.000474642 -0.001253568 -0.003406282 -0.000127680 -0.000000000 0.001229648 -0.001421875 0.002442238 0.000239292 0.000732560 0.000112752 0.000325755 0.000979937 -0.000154123 -0.000321234 0.000888353 -0.000000000 -0.000737214 0.000474642 0.001253568 -0.002469659 0.001293536 0.000000000 -0.001485562 -0.000307326 -0.002293052 -0.000114817 0.002357621 -0.001437660 0.001527195 -0.000016914 -0.002342033 0.002301423 0.001563276 -0.000000000 0.001527195 -0.000016914 0.002342033 -0.001485562 -0.000307326 0.002293052 -0.000114817 0.002357621 0.001437660 -0.002506048 -0.007842227 0.000000000 -0.012236702 0.008582911 0.000000000 0.017030957 -0.011552497 0.000000000 0.017030957 0.003441383 (Enter /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l716.exe) Closed 1 1 1 -3172.52623298416 -3172.52623298407 0.000000000093 -3172.52623298408 -0.000000000018 -3172.52623298421 -0.000000000128 -3172.52623298421 0.000000000005 -3172.52623298420 0.000000000009 -3172.52623298415 0.000000000050 -3172.52623298423 -0.000000000081 -3172.52623298422 0.000000000008 -3172.52623298407 0.000000000151 -3172.52623298421 -0.000000000138 -3172.52623298 11 1.695158317211e+03 -1.646170112217e+04 6.828389330804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8587801848 LenY= 8586752248 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. An orbital has undefined symmetry, so N**3 symmetry is turned off. (Enter /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l716.exe) PT794142.400S 2021-01-30T04:48:39.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B B B B B B B B B B B B I I I I I I I I S C N 0.064824 -0.067239 0.150988 -0.035129 -0.121836 0.233206 -0.181214 -0.067239 0.064824 -0.121836 0.026539 0.233206 -0.076255 -0.107286 -0.074653 -0.069179 -0.066023 -0.069179 -0.107286 -0.074653 -0.234906 -0.254100 -0.045574 -1.00000 -88.84134 -14.22273 -10.10222 -7.91654 -6.74490 -6.74490 -6.74172 -6.74169 -6.74169 -6.73617 -6.73617 -6.73571 -6.72465 -6.72465 -6.72440 -6.71477 -6.71420 -6.71394 -6.71385 -6.71347 -6.71331 -6.71303 -6.71294 -6.69827 -5.87723 -5.87504 -5.87502 -4.76716 -4.76716 -4.76414 -4.76414 -4.76412 -4.75884 -4.75884 -4.75870 -4.75870 -4.75855 -4.75855 -4.75827 -4.75550 -4.75543 -4.75543 -4.75541 -4.75535 -4.75535 -4.74986 -4.74986 -4.74983 -4.74983 -4.74936 -4.74935 -1.81576 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0.63625 0.64105 0.64243 0.64436 0.64914 0.64949 0.65881 0.66426 0.66649 0.67104 0.67492 0.67714 0.67738 0.68649 0.69044 0.70429 0.70511 0.71018 0.72757 0.72961 0.73320 0.73898 0.74513 0.74884 0.74893 0.76380 0.77548 0.78699 0.79351 0.79735 0.79957 0.80304 0.80520 0.80856 0.81037 0.81148 0.81931 0.82167 0.82923 0.83507 0.83783 0.83913 0.84587 0.84676 0.84948 0.85697 0.85762 0.86037 0.86452 0.87607 0.87895 0.88245 0.88261 0.88714 0.88985 0.89133 0.89210 0.89728 0.89789 0.90176 0.90360 0.90531 0.91133 0.91408 0.91698 0.92527 0.93361 0.94049 0.94633 0.94702 0.95577 0.95871 0.96415 0.96430 0.96995 0.97549 0.97662 0.98002 0.98151 0.98391 0.99366 0.99651 0.99841 1.00374 1.00391 1.00741 1.01063 1.01241 1.01406 1.01850 1.02571 1.02962 1.03255 1.03362 1.03883 1.03921 1.04395 1.05846 1.05859 1.06777 1.06982 1.08309 1.08727 1.09110 1.09127 1.10146 1.11102 1.11512 1.11732 1.11936 1.12221 1.12850 1.13828 1.14264 1.14398 1.15300 1.16339 1.16344 1.16727 1.17718 1.17814 1.19078 1.20723 1.21022 1.21865 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4.07228 4.11294 4.13064 4.20776 4.63796 4.65942 4.66557 4.74181 4.78066 4.78525 4.78836 4.79540 4.80394 4.80823 4.88611 4.88730 4.95489 5.23085 5.24682 5.76365 5.86357 5.87895 6.06682 6.85021 6.85376 7.03295 7.10075 7.10473 9.46056 9.46538 9.76163 14.70863 14.71397 14.72025 14.74607 14.75186 14.76095 14.77013 14.87946 14.96141 14.98424 15.11148 15.84386 20.29756 23.99608 32.52621 34.69656 34.70542 34.71337 34.71405 34.71788 34.73771 34.74117 34.75254 34.75351 34.75757 34.77961 34.78073 34.78417 34.80237 34.80428 34.80562 34.98630 34.99163 35.00997 35.02686 35.03751 35.03795 35.04596 35.05181 43.13852 43.16458 43.17406 43.17667 43.18324 43.21473 43.21749 43.22095 117.98151 117.98703 117.99071 117.99210 117.99593 118.00110 118.00593 118.00651 1-A'. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B B B B B B B B B B B B I I I I I I I I S C N 0.074268 -0.057002 0.129470 -0.037962 -0.133514 0.235722 -0.183579 -0.057002 0.074268 -0.133514 0.027173 0.235722 -0.074162 -0.105599 -0.072967 -0.066485 -0.063985 -0.066485 -0.105599 -0.072967 -0.244528 -0.272428 -0.028843 -1.00000 1-A'. 1.44630735e+00 -2.86767560e-01 -7.24007711e-14 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6761 -0.7289 0.0000 3.7477 -355.2619 -330.2825 -342.8226 16.0872 -0.0000 -0.0000 -12.4729 12.5065 -0.0336 16.0872 -0.0000 -0.0000 111.9206 -217.3101 -0.0000 72.0828 -142.8654 0.0000 4.9838 -85.4616 0.0000 -0.0000 -8571.3392 -5723.3655 -9474.2321 398.7706 0.0000 316.3737 -0.0000 -0.0000 -0.0000 -2560.6698 -2938.2891 -2547.8016 0.0000 0.0000 25.7112 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CS [SG(C1B4I2N1S1),X(B8I6)] 1.446608 -0.285247 0. -0.000000288 -0.000001758 -0.000000291 0.000000143 -0.000000048 0.000000225 0.000001768 0.000003177 0.000000000 -0.000000478 0.000000826 -0.000000000 -0.000000060 -0.000000157 -0.000000038 0.000000208 0.000001019 -0.000000122 0.000000159 -0.000000590 0.000000000 0.000000143 -0.000000048 -0.000000225 -0.000000288 -0.000001758 0.000000291 -0.000000060 -0.000000157 0.000000038 -0.000000574 -0.000001137 -0.000000000 0.000000208 0.000001019 0.000000122 -0.000000275 -0.000000647 -0.000000000 0.000000028 -0.000000921 0.000000098 -0.000000774 -0.000000095 0.000000006 0.000000126 0.000000881 0.000000081 -0.000000457 0.000000663 0.000000000 0.000000126 0.000000881 -0.000000081 0.000000028 -0.000000921 -0.000000098 -0.000000774 -0.000000095 -0.000000006 0.000000863 -0.000000356 -0.000000000 -0.000000304 -0.000000571 -0.000000000 0.000000533 0.000000793 0.000000000 1203.0501599999998 AuxInfo=1/0/N:22,3,4,1,9,5,10,11,6,12,2,8,7,17,16,18,15,20,13,14,19,23,21/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)(20,21)/CRV:1.2,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,22.1,23.3/rA:23B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIS3C2N1/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s11;s6;s5;s1;s4;s9;s12;s10;s2s7s8;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GALAXY140 HU716XARE [B12I8-SCN](1-) 1,2,3-S; 4-CN ES64L-G16RevC.01 36 CS[SG(CB4I2NS),X(B8I6)] RB3LYP def2TZVPP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203.0501599999998 AuxInfo=1/0/N:22,3,4,1,9,5,10,11,6,12,2,8,7,17,16,18,15,20,13,14,19,23,21/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)(20,21)/CRV:1.2,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,22.1,23.3/rA:23B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIS3C2N1/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s11;s6;s5;s1;s4;s9;s12;s10;s2s7s8;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; [B12I8-SCN](1-) 1,2,3-S; 4-CN 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 11 11 11 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 32 12 14 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 126.9004000 31.9720718 12.0000000 14.0030740 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 0 0 2 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 2.7500000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 5830.0000000 13.6000000 3.6000000 4.5500000 (Enter /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l101.exe) Structure from the checkpoint file: "/nfs/user/hu716xare/g16/chk/B12I8SCN_123S-4CN_TZ.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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 22 2 3 4 5 6 16 3 6 7 8 21 4 8 9 22 5 9 10 17 6 10 11 15 7 11 14 8 11 12 21 9 12 21 10 12 18 11 12 20 12 13 19 23 1.7316 1.8184 1.8153 1.8112 1.816 2.1561 1.7393 1.7323 1.6664 1.6709 1.9249 1.7559 1.7393 1.8184 1.5345 1.8139 1.8153 1.8139 2.1625 1.758 1.8196 1.8114 2.1621 1.733 1.82 2.1696 1.6664 1.7314 1.733 1.9211 1.7316 1.7323 1.9249 1.8112 1.816 2.1561 1.8114 1.758 2.1621 1.82 2.1557 2.1696 1.1514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 2 3 3 3 4 4 5 6 1 1 3 3 3 6 6 1 1 1 2 2 2 4 4 8 9 1 1 1 3 3 3 5 5 9 10 1 1 1 4 4 4 6 6 10 11 1 1 1 2 2 2 5 5 7 11 2 2 6 6 6 8 12 2 2 3 3 3 7 12 3 3 3 4 4 4 8 8 10 12 4 4 4 5 5 5 9 9 11 12 5 5 5 6 6 6 7 7 10 12 7 7 7 8 8 8 9 9 10 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 4 5 16 5 6 16 6 16 16 16 7 8 6 7 21 8 21 8 9 22 4 9 22 8 22 22 22 9 10 17 5 10 17 9 17 17 17 10 11 15 6 11 15 10 15 15 15 7 11 14 5 11 14 7 14 14 14 11 12 8 12 21 11 21 9 12 7 12 21 9 21 10 12 18 8 12 18 10 18 18 18 11 12 20 9 12 20 11 20 20 20 7 12 13 10 12 13 10 13 13 13 9 10 19 10 11 19 11 19 19 19 102.0673 102.0843 125.95 105.7963 107.0183 121.657 105.8468 123.3863 124.3551 123.2662 112.2996 112.4075 114.6323 111.0086 115.5366 111.2006 115.2008 105.2582 110.6615 121.752 104.2141 105.2582 122.3886 104.2141 126.0999 122.3886 121.752 110.9408 108.9366 120.2076 108.3596 108.3596 120.8053 108.9366 122.0564 120.2076 122.0564 108.8693 111.0392 120.2618 108.4004 108.7797 121.4559 108.3046 121.5395 121.6518 120.4912 105.327 110.4231 122.0337 104.2645 105.3576 121.2918 104.1158 127.3343 121.4633 122.1765 112.5051 111.3858 111.3858 115.0359 115.3565 112.5051 115.3565 112.4075 111.2006 111.0086 114.6323 115.5366 112.2996 115.2008 105.7963 107.0183 121.657 102.0673 105.8468 123.3863 102.0843 125.95 124.3551 123.2662 108.7797 108.4004 121.4559 108.8693 108.3046 121.6518 111.0392 120.2618 120.4912 121.5395 101.9701 105.995 123.7001 105.995 106.8798 122.5108 101.9701 126.2075 123.7001 122.5108 105.327 104.1158 121.4633 104.2645 105.3576 121.2918 110.4231 122.0337 127.3343 122.1765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A112 A113 A114 A115 A116 A117 A118 A119 1 11 9 3 1 11 9 3 2 7 8 22 2 7 8 22 21 21 21 23 21 21 21 23 9 1 1 16 9 1 1 16 -1 -1 -1 -1 -2 -2 -2 -2 176.654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.924 176.654 180.6715 182.3563 182.0029 177.6437 177.5411 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 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 4 4 5 5 16 16 5 5 5 6 6 6 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 3 3 3 16 16 16 3 3 3 4 4 4 16 16 16 6 6 6 7 7 7 21 21 21 3 3 3 8 8 8 21 21 21 1 1 3 3 1 1 6 6 2 2 2 8 8 8 22 22 22 1 1 1 4 4 4 22 22 22 1 1 1 2 2 2 22 22 22 3 3 3 9 9 9 17 17 17 1 1 1 5 5 5 17 17 17 1 1 1 3 3 3 17 17 17 4 4 4 10 10 10 15 15 15 1 1 1 6 6 6 15 15 15 1 1 1 4 4 4 15 15 15 1 1 1 5 5 5 14 14 14 1 1 1 2 2 2 14 14 14 6 6 11 11 2 2 2 8 8 8 2 2 2 6 6 6 21 21 21 8 2 2 2 7 7 7 2 2 2 3 3 3 21 21 21 3 3 3 8 8 8 18 18 18 3 3 3 4 4 4 18 18 18 4 4 4 9 9 9 20 20 20 4 4 4 5 5 5 20 20 20 5 5 5 6 6 6 13 13 13 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 21 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 7 8 7 8 7 8 8 9 22 8 9 22 8 9 22 9 10 17 9 10 17 9 10 17 10 11 15 10 11 15 10 11 15 7 11 14 7 11 14 7 11 14 4 9 22 4 9 22 4 9 22 5 11 14 5 11 14 5 11 14 11 12 11 12 9 12 9 12 5 10 17 5 10 17 5 10 17 7 12 21 7 12 21 7 12 21 10 12 18 10 12 18 10 12 18 6 11 15 6 11 15 6 11 15 8 12 18 8 12 18 8 12 18 11 12 20 11 12 20 11 12 20 2 7 14 2 7 14 2 7 14 9 12 20 9 12 20 9 12 20 7 12 13 7 12 13 7 12 13 8 12 21 8 12 21 8 12 21 10 12 13 10 12 13 10 12 13 3 9 3 9 5 10 13 5 10 13 9 10 19 9 10 19 9 10 19 2 4 10 18 4 10 18 10 11 19 10 11 19 10 11 19 5 11 20 5 11 20 5 11 20 7 11 19 7 11 19 7 11 19 6 7 13 6 7 13 6 7 13 7 8 19 7 8 19 7 8 19 8 9 19 8 9 19 8 9 19 -63.367 1.9845 -1.8407 63.5109 148.4046 -146.2438 -60.4019 0.8548 154.3355 0.2808 61.5374 -144.9819 149.8959 -148.8474 4.6332 -3.2378 60.8595 -151.0337 -63.4801 0.6172 148.724 146.0659 -149.8368 -1.73 -60.9782 3.0946 151.7269 -0.5138 63.559 -147.8087 148.1427 -147.7845 0.8478 -0.4399 -61.7602 143.6456 60.0538 -1.2665 -155.8607 -149.4475 149.2322 -5.362 -3.7078 -67.026 147.9893 63.3263 0.0081 -144.9766 133.8699 70.5517 -74.433 3.6114 66.7274 -148.8634 -63.4999 -0.384 144.0252 -134.1114 -70.9954 73.4138 -0.0917 68.8964 -68.6997 0.2884 0.0 -68.7476 68.7476 0.0 2.1981 -61.6058 150.2961 61.6058 -2.1981 -150.2961 -148.098 148.098 0.0 -0.0081 67.026 -70.5517 -63.3263 3.7078 -133.8699 144.9766 -147.9893 74.433 -0.8548 -61.5374 148.8474 60.4019 -0.2808 -149.8959 -154.3355 144.9819 -4.6332 -0.1565 -65.2234 148.0274 64.8236 -0.2433 -146.9925 -147.7741 147.159 0.4098 3.2378 63.4801 -146.0659 -60.8595 -0.6172 149.8368 151.0337 -148.724 1.73 0.2433 -64.8236 146.9925 65.2234 0.1565 -148.0274 -147.159 147.7741 -0.4098 -1.9648 -61.4369 148.2549 61.502 2.0298 -148.2784 -150.1168 150.4111 0.1029 0.0 64.9075 -146.7538 -64.9075 0.0 148.3387 146.7538 -148.3387 0.0 -3.1393 -63.3245 146.9964 61.1844 0.9991 -148.68 -151.6894 148.1253 -1.5538 0.4526 -66.7491 71.3582 63.6117 -3.59 134.5173 -143.8873 148.911 -72.9817 1.4148 62.0346 -148.7138 -60.0188 0.601 149.8526 155.9664 -143.4138 5.8379 -0.2884 -68.8964 68.6997 0.0917 1.9756 63.7593 -147.1326 -63.7593 -1.9756 147.1326 -0.4526 -63.6117 143.8873 66.7491 3.59 -148.911 -71.3582 -134.5173 72.9817 67.5243 -1.9845 -63.5109 146.2438 63.367 1.8407 -148.4046 63.4999 0.384 -144.0252 -3.6114 -66.7274 148.8634 134.1114 70.9954 -73.4138 0.5138 -63.559 147.8087 60.9782 -3.0946 -151.7269 -148.1427 147.7845 -0.8478 0.4399 61.7602 -143.6456 -60.0538 1.2665 155.8607 149.4475 -149.2322 5.362 -0.9991 -61.1844 148.68 63.3245 3.1393 -146.9964 -148.1253 151.6894 1.5538 61.4369 1.9648 -148.2549 -2.0298 -61.502 148.2784 -150.4111 150.1168 -0.1029 60.0188 -1.4148 -155.9664 -0.601 -62.0346 143.4138 -149.8526 148.7138 -5.8379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01035 0.01070 0.01158 0.01164 0.01214 0.01221 0.01255 0.01257 0.01382 0.01461 0.01488 0.01539 0.01587 0.01589 0.01619 0.01851 0.01882 0.01962 0.01970 0.02047 0.02098 0.02115 0.02139 0.02232 0.02364 0.02369 0.02408 0.02629 0.02694 0.03342 0.03463 0.03485 0.03647 0.03873 0.04035 0.04150 0.04247 0.05406 0.05566 0.05692 0.05711 0.05939 0.06204 0.06605 0.06766 0.07041 0.07633 0.07682 0.07866 0.07918 0.07938 0.09091 0.10218 0.14050 0.14055 0.14427 0.14431 0.14507 0.14609 0.14655 0.14685 0.26841 1.25003 Angle between quadratic step and forces= 5.83 degrees. 1 2 0.00000749 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 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 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 3.27226 3.43626 3.43049 3.42261 3.43176 4.07447 3.28677 3.27351 3.14897 3.15759 3.63754 3.31823 3.28677 3.43626 2.89970 3.42774 3.43049 3.42774 4.08648 3.32209 3.43849 3.42304 4.08579 3.27494 3.43936 4.09999 3.14897 3.27189 3.27494 3.63036 3.27226 3.27351 3.63754 3.42261 3.43176 4.07447 3.42304 3.32209 4.08579 3.43936 4.07366 4.09999 2.17579 1.78141 1.78171 2.19824 1.84649 1.86782 2.12332 1.84737 2.15350 2.17041 2.15140 1.96000 1.96188 2.00071 1.93747 2.01649 1.94082 2.01063 1.83710 1.93141 2.12497 1.81888 1.83710 2.13608 1.81888 2.20086 2.13608 2.12497 1.93628 1.90130 2.09802 1.89123 1.89123 2.10845 1.90130 2.13029 2.09802 2.13029 1.90013 1.93800 2.09896 1.89194 1.89856 2.11980 1.89027 2.12126 2.12322 2.10297 1.83830 1.92725 2.12989 1.81976 1.83884 2.11694 1.81716 2.22240 2.11993 2.13238 1.96359 1.94405 1.94405 2.00776 2.01335 1.96359 2.01335 1.96188 1.94082 1.93747 2.00071 2.01649 1.96000 2.01063 1.84649 1.86782 2.12332 1.78141 1.84737 2.15350 1.78171 2.19824 2.17041 2.15140 1.89856 1.89194 2.11980 1.90013 1.89027 2.12322 1.93800 2.09896 2.10297 2.12126 1.77971 1.84996 2.15897 1.84996 1.86540 2.13822 1.77971 2.20274 2.15897 2.13822 1.83830 1.81716 2.11993 1.81976 1.83884 2.11694 1.92725 2.12989 2.22240 2.13238 3.08319 3.08791 3.08319 3.15331 3.18272 3.17655 3.10047 3.09868 -1.10596 0.03464 -0.03213 1.10847 2.59015 -2.55244 -1.05421 0.01492 2.69366 0.00490 1.07403 -2.53041 2.61618 -2.59788 0.08087 -0.05651 1.06220 -2.63604 -1.10794 0.01077 2.59572 2.54933 -2.61515 -0.03019 -1.06427 0.05401 2.64813 -0.00897 1.10931 -2.57975 2.58558 -2.57933 0.01480 -0.00768 -1.07792 2.50709 1.04814 -0.02210 -2.72028 -2.60835 2.60459 -0.09358 -0.06471 -1.16982 2.58290 1.10525 0.00014 -2.53032 2.33647 1.23136 -1.29910 0.06303 1.16461 -2.59816 -1.10828 -0.00670 2.51371 -2.34069 -1.23910 1.28131 -0.00160 1.20247 -1.19904 0.00503 0.00000 -1.19987 1.19987 0.00000 0.03836 -1.07522 2.62316 1.07522 -0.03836 -2.62316 -2.58480 2.58480 -0.00000 -0.00014 1.16982 -1.23136 -1.10525 0.06471 -2.33647 2.53032 -2.58290 1.29910 -0.01492 -1.07403 2.59788 1.05421 -0.00490 -2.61618 -2.69366 2.53041 -0.08087 -0.00273 -1.13836 2.58356 1.13139 -0.00425 -2.56550 -2.57914 2.56841 0.00715 0.05651 1.10794 -2.54933 -1.06220 -0.01077 2.61515 2.63604 -2.59572 0.03019 0.00425 -1.13139 2.56550 1.13836 0.00273 -2.58356 -2.56841 2.57914 -0.00715 -0.03429 -1.07228 2.58754 1.07341 0.03543 -2.58795 -2.62003 2.62517 0.00180 0.00000 1.13285 -2.56134 -1.13285 0.00000 2.58900 2.56134 -2.58900 -0.00000 -0.05479 -1.10522 2.56557 1.06787 0.01744 -2.59495 -2.64748 2.58527 -0.02712 0.00790 -1.16499 1.24544 1.11023 -0.06266 2.34777 -2.51131 2.59899 -1.27377 0.02469 1.08271 -2.59554 -1.04753 0.01049 2.61542 2.72213 -2.50304 0.10189 -0.00503 -1.20247 1.19904 0.00160 0.03448 1.11281 -2.56795 -1.11281 -0.03448 2.56795 -0.00790 -1.11023 2.51131 1.16499 0.06266 -2.59899 -1.24544 -2.34777 1.27377 1.17852 -0.03464 -1.10847 2.55244 1.10596 0.03213 -2.59015 1.10828 0.00670 -2.51371 -0.06303 -1.16461 2.59816 2.34069 1.23910 -1.28131 0.00897 -1.10931 2.57975 1.06427 -0.05401 -2.64813 -2.58558 2.57933 -0.01480 0.00768 1.07792 -2.50709 -1.04814 0.02210 2.72028 2.60835 -2.60459 0.09358 -0.01744 -1.06787 2.59495 1.10522 0.05479 -2.56557 -2.58527 2.64748 0.02712 1.07228 0.03429 -2.58754 -0.03543 -1.07341 2.58795 -2.62517 2.62003 -0.00180 1.04753 -0.02469 -2.72213 -0.01049 -1.08271 2.50304 -2.61542 2.59554 -0.10189 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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-2.59898 -1.24544 -2.34777 1.27377 1.17852 -0.03463 -1.10848 2.55244 1.10596 0.03212 -2.59015 1.10828 0.00670 -2.51372 -0.06303 -1.16461 2.59815 2.34068 1.23910 -1.28132 0.00898 -1.10931 2.57975 1.06427 -0.05401 -2.64813 -2.58558 2.57932 -0.01481 0.00769 1.07793 -2.50709 -1.04813 0.02211 2.72027 2.60834 -2.60460 0.09356 -0.01744 -1.06787 2.59496 1.10522 0.05479 -2.56557 -2.58528 2.64748 0.02712 1.07228 0.03429 -2.58754 -0.03543 -1.07341 2.58794 -2.62517 2.62003 -0.00180 1.04752 -0.02470 -2.72212 -0.01049 -1.08271 2.50305 -2.61542 2.59555 -0.10187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000092 0.000007 0.000002 0.000001 0.000006 0.000004 YES YES NO NO -1.266390e-10 def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 584 440 A' A" 494 382 A' A" 876 1655 1024 145 145 4765.8135155201 23 23 16 2.07e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.1862743455 0.000000 1.731607 0.000000 1.818390 1.739286 0.000000 1.815336 2.758305 1.755933 0.000000 1.811167 2.755347 2.894808 1.813881 0.000000 1.816008 1.732268 2.921881 2.897195 1.757976 0.000000 2.822238 1.666363 2.807134 3.255912 2.753158 1.733023 0.000000 2.827774 1.670922 1.739286 2.758305 3.260720 2.808242 1.666363 0.000000 2.991068 2.827774 1.818390 1.815336 2.953435 3.470334 2.822238 1.731607 0.000000 2.953435 3.260720 2.894808 1.813881 1.819568 2.900097 2.753158 2.755347 1.811167 0.000000 2.986151 2.825463 3.467867 2.947343 1.811397 1.820031 1.731412 2.825463 2.986151 1.811397 0.000000 3.470334 2.808242 2.921881 2.897195 2.900097 2.923816 1.733023 1.732268 1.816008 1.757976 1.820031 0.000000 4.953539 4.812726 5.623535 4.932137 3.501610 3.489532 3.471930 4.812726 4.953539 3.501610 2.155686 3.489532 0.000000 3.490688 3.407666 4.878580 4.927872 3.524773 2.169623 3.411117 4.747032 5.633496 4.931307 3.496493 4.880476 4.138237 0.000000 3.449915 4.751127 4.859085 3.472461 2.162106 3.426603 4.751141 5.422651 4.912388 3.480576 3.454027 4.867883 4.105428 4.206387 0.000000 2.156115 3.468582 3.474299 3.500279 3.512348 3.498897 4.814833 4.808829 4.950500 4.941383 4.964669 5.626224 6.679179 4.153164 4.118520 0.000000 3.452819 4.749726 3.413035 2.162474 3.482841 4.866217 5.418368 4.749726 3.452819 3.482841 4.913959 4.866217 6.641908 6.661863 4.089936 4.090768 0.000000 4.950500 4.808829 3.474299 3.500279 4.941383 5.626224 4.814833 3.468582 2.156115 3.512348 4.964669 3.498897 6.679179 7.787631 6.641423 6.639309 4.090768 0.000000 5.633496 4.747032 4.878580 4.927872 4.931307 4.880476 3.411117 3.407666 3.490688 3.524773 3.496493 2.169623 4.138237 6.536588 6.664832 7.787631 6.661863 4.153164 0.000000 4.912388 5.422651 4.859085 3.472461 3.480576 4.867883 4.751141 4.751127 3.449915 2.162106 3.454027 3.426603 4.105428 6.664832 4.088724 6.641423 4.089936 4.118520 4.206387 0.000000 3.654212 1.924905 3.101112 4.360430 4.356356 3.089591 1.921106 1.924905 3.654212 4.356356 3.650668 3.089591 5.262346 4.261535 6.399491 5.265315 6.399013 5.265315 4.261535 6.399491 0.000000 2.932199 2.870343 1.534457 2.934777 4.308906 4.289315 4.168589 2.870343 2.932199 4.308906 4.999366 4.289315 7.154459 6.023737 6.087870 3.796814 3.817754 3.796814 6.023737 6.087870 3.871282 0.000000 3.961396 3.889085 2.685286 3.997882 5.421326 5.368539 5.238375 3.889085 3.961396 5.421326 6.146736 5.368539 8.300778 6.971099 7.104593 4.400152 4.492321 4.400152 6.971099 7.104593 4.671925 1.151379 0.000000 CB12I8NS(1-) CS 2 CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203.0501599999998 AuxInfo=1/0/N:22,3,4,1,9,5,10,11,6,12,2,8,7,17,16,18,15,20,13,14,19,23,21/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)(20,21)/CRV:1.2,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6,13.6,22.1,23.3/rA:23B6B6B6B6B6B6B6B6B6B6B6B6IIIIIIIIS3C2N1/rB:s1;s1s2;s1s3;s1s4;s1s2s5;s2s6;s2s3s7;s3s4s8;s4s5s9;s5s6s7s10;s7s8s9s10s11;s11;s6;s5;s1;s4;s9;s12;s10;s2s7s8;s3;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.0590409 0.0513871 0.0416903 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 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 43956 NPrTT= 154913 LenC2= 39731 LenP2D= 98198. LDataN: DoStor=T MaxTD1= 7 Len= 274 NBasis= 876 RedAO= T EigKep= 1.03D-06 NBF= 494 382 NBsUse= 876 1.00D-06 EigRej= -1.00D+00 NBFU= 494 382 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1007 1007 1007 1007 1007 MxSgAt= 23 MxSgA2= 23. 1 (A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A") (A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A") Closed 1 1 1 -3172.52623298419 -3172.52623298404 0.000000000148 -3172.52623298 2 1.695158317211e+03 -1.646170112218e+04 6.828389330809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8587801848 LenY= 8586752248 Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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. 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. 10026 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 8589934592 using IRadAn= 4. 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 48 IRICut= 120 DoRegI=T DoRafI=T 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= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 48 NMatS0= 48 NMatT0= 0 NMatD0= 48 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.30% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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. 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 2.08D-13 1.96D-09 XBig12= 6.21D+02 4.91D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.08D-13 1.96D-09 XBig12= 1.66D+02 1.74D+00. 51 vectors produced by pass 2 Test12= 2.08D-13 1.96D-09 XBig12= 1.23D+01 3.25D-01. 51 vectors produced by pass 3 Test12= 2.08D-13 1.96D-09 XBig12= 5.30D-01 5.37D-02. 51 vectors produced by pass 4 Test12= 2.08D-13 1.96D-09 XBig12= 1.58D-02 1.20D-02. 51 vectors produced by pass 5 Test12= 2.08D-13 1.96D-09 XBig12= 2.25D-04 1.27D-03. 51 vectors produced by pass 6 Test12= 2.08D-13 1.96D-09 XBig12= 2.20D-06 1.15D-04. 49 vectors produced by pass 7 Test12= 2.08D-13 1.96D-09 XBig12= 1.79D-08 9.64D-06. 22 vectors produced by pass 8 Test12= 2.08D-13 1.96D-09 XBig12= 8.15D-11 6.94D-07. 3 vectors produced by pass 9 Test12= 2.08D-13 1.96D-09 XBig12= 4.00D-13 5.02D-08. 3 vectors produced by pass 10 Test12= 2.08D-13 1.96D-09 XBig12= 4.07D-14 1.47D-08. 3 vectors produced by pass 11 Test12= 2.08D-13 1.96D-09 XBig12= 5.07D-14 1.37D-08. 3 vectors produced by pass 12 Test12= 2.08D-13 1.96D-09 XBig12= 1.19D-12 8.11D-08. 3 vectors produced by pass 13 Test12= 2.08D-13 1.96D-09 XBig12= 4.17D-14 9.71D-09. 3 vectors produced by pass 14 Test12= 2.08D-13 1.96D-09 XBig12= 3.25D-13 4.13D-08. 3 vectors produced by pass 15 Test12= 2.08D-13 1.96D-09 XBig12= 2.13D-13 2.16D-08. 3 vectors produced by pass 16 Test12= 2.08D-13 1.96D-09 XBig12= 1.24D-13 2.18D-08. 3 vectors produced by pass 17 Test12= 2.08D-13 1.96D-09 XBig12= 1.56D-13 2.00D-08. 3 vectors produced by pass 18 Test12= 2.08D-13 1.96D-09 XBig12= 1.15D-13 1.74D-08. 3 vectors produced by pass 19 Test12= 2.08D-13 1.96D-09 XBig12= 1.18D-13 1.52D-08. 3 vectors produced by pass 20 Test12= 2.08D-13 1.96D-09 XBig12= 6.29D-14 1.34D-08. 3 vectors produced by pass 21 Test12= 2.08D-13 1.96D-09 XBig12= 1.40D-13 1.88D-08. 3 vectors produced by pass 22 Test12= 2.08D-13 1.96D-09 XBig12= 9.99D-14 1.38D-08. 3 vectors produced by pass 23 Test12= 2.08D-13 1.96D-09 XBig12= 1.25D-13 1.61D-08. 3 vectors produced by pass 24 Test12= 2.08D-13 1.96D-09 XBig12= 9.17D-14 1.39D-08. 3 vectors produced by pass 25 Test12= 2.08D-13 1.96D-09 XBig12= 1.21D-13 1.52D-08. 3 vectors produced by pass 26 Test12= 2.08D-13 1.96D-09 XBig12= 7.01D-14 1.16D-08. 3 vectors produced by pass 27 Test12= 2.08D-13 1.96D-09 XBig12= 1.47D-13 2.14D-08. 3 vectors produced by pass 28 Test12= 2.08D-13 1.96D-09 XBig12= 3.87D-14 1.02D-08. 3 vectors produced by pass 29 Test12= 2.08D-13 1.96D-09 XBig12= 1.11D-13 1.58D-08. 3 vectors produced by pass 30 Test12= 2.08D-13 1.96D-09 XBig12= 7.19D-14 1.37D-08. 3 vectors produced by pass 31 Test12= 2.08D-13 1.96D-09 XBig12= 3.09D-14 8.09D-09. 3 vectors produced by pass 32 Test12= 2.08D-13 1.96D-09 XBig12= 9.92D-14 1.63D-08. 3 vectors produced by pass 33 Test12= 2.08D-13 1.96D-09 XBig12= 4.61D-14 1.17D-08. 3 vectors produced by pass 34 Test12= 2.08D-13 1.96D-09 XBig12= 3.27D-14 8.08D-09. 3 vectors produced by pass 35 Test12= 2.08D-13 1.96D-09 XBig12= 1.03D-13 1.78D-08. 3 vectors produced by pass 36 Test12= 2.08D-13 1.96D-09 XBig12= 2.59D-14 7.66D-09. 3 vectors produced by pass 37 Test12= 2.08D-13 1.96D-09 XBig12= 1.08D-13 1.43D-08. 3 vectors produced by pass 38 Test12= 2.08D-13 1.96D-09 XBig12= 3.23D-14 9.15D-09. 3 vectors produced by pass 39 Test12= 2.08D-13 1.96D-09 XBig12= 1.01D-13 1.57D-08. 2 vectors produced by pass 40 Test12= 2.08D-13 1.96D-09 XBig12= 1.88D-14 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 523 with 51 vectors. FullF1: Do perturbations 1 to 51. Isotropic polarizability for W= 0.000000 434.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.538 -4.428 400.113 0.000 -0.000 459.728 813.242 -4.427 794.728 -0.000 0.000 822.686 (Enter /nfs/cluster/easybuild/software/Gaussian/g16.c01-galaxy-cuda-10.0/bin/l716.exe) PT355819.100S 2021-01-30T08:56:22.000 -88.84134 -14.22273 -10.10222 -7.91654 -6.74490 -6.74490 -6.74172 -6.74169 -6.74169 -6.73617 -6.73617 -6.73571 -6.72465 -6.72465 -6.72440 -6.71477 -6.71420 -6.71394 -6.71385 -6.71347 -6.71331 -6.71303 -6.71294 -6.69827 -5.87723 -5.87504 -5.87502 -4.76716 -4.76716 -4.76414 -4.76414 -4.76412 -4.75884 -4.75884 -4.75870 -4.75870 -4.75855 -4.75855 -4.75827 -4.75550 -4.75543 -4.75543 -4.75541 -4.75535 -4.75535 -4.74986 -4.74986 -4.74983 -4.74983 -4.74936 -4.74935 -1.81576 -1.81576 -1.81281 -1.81281 -1.81277 -1.81277 -1.81276 -1.81257 -1.81257 -1.80963 -1.80961 -1.80961 -1.80955 -1.80954 -1.80954 -1.80731 -1.80731 -1.80687 -1.80532 -1.80532 -1.80531 -1.80531 -1.80413 -1.80412 -1.80410 -1.80410 -1.80367 -1.80365 -1.80204 -1.80204 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B B B B B B B B B B B B I I I I I I I I S C N 0.074268 -0.057002 0.129470 -0.037962 -0.133514 0.235722 -0.183579 -0.057002 0.074268 -0.133514 0.027173 0.235722 -0.074162 -0.105599 -0.072967 -0.066485 -0.063985 -0.066485 -0.105599 -0.072967 -0.244528 -0.272428 -0.028843 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B B B B B B B B B B B B I I I I I I I I S C N 0.074268 -0.057002 0.129470 -0.037962 -0.133514 0.235722 -0.183579 -0.057002 0.074268 -0.133514 0.027173 0.235722 -0.074162 -0.105599 -0.072967 -0.066485 -0.063985 -0.066485 -0.105599 -0.072967 -0.244528 -0.272428 -0.028843 -1.00000 1-A'. 1.44630735e+00 -2.86767560e-01 -1.75348056e-13 4.42538132e+02 -4.42773502e+00 4.00112796e+02 1.52503251e-08 -9.97843562e-09 4.59727705e+02 -0.8744 -0.0009 -0.0004 0.0006 0.8353 1.9769 48.0869 49.3846 52.6054 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A"|A'|A'|A"|A"|A'|A'|A"|A'|A"|A'|A"|A'|A'|A"|A"|A'|A'|A"|A'|A'|A"|A'|A'|A"|A'|A"|A"|A'|A'|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A'|A"|A"|A"|A'|A"|A'|A'|A'|A"|A'|A'|A'|A"|A'|A"|A'|A'|A' 48.0869 49.3846 52.6054 54.7462 57.2737 60.6927 62.5157 66.0609 66.3475 67.6728 71.0460 71.4730 78.8537 84.6641 87.4027 137.6652 139.9592 145.2258 147.2904 148.7147 152.6275 154.7623 238.6389 272.6020 287.9121 341.7625 351.5251 385.0056 418.7447 460.7785 463.3874 481.0187 538.8908 544.6098 560.0013 567.3899 568.8416 589.9238 594.8079 652.3063 658.3671 663.7933 691.4912 700.0691 718.8521 723.1901 768.7564 772.0423 781.8266 816.9979 825.5542 826.8680 867.2650 890.3638 894.0656 908.6056 937.2395 956.8889 964.5537 972.0053 1075.6447 1116.3263 2336.3568 121.9831 116.8196 123.8548 124.9228 123.2366 126.1865 60.8782 124.4919 110.2874 96.2775 48.3100 67.5611 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