Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 2 3 3 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 5 5 5 5 5 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-2.3208,.7992,.8719;1.3369,-2.3352,1.8185;.0995,-.442,.0701;1.5115,.7798,1.3227;-2.7348,1.5593,-.5371;-.7121,1.2375,1.3246;2.3744,-3.1419,2.4676;3.1027,-3.8484,1.3033;2.742,-2.9865,.1329;1.7057,-2.1597,.5373;1.6891,-4.0986,3.4175;3.2984,-2.1793,3.1949;3.2227,-2.9207,-1.1606;1.1482,-1.2416,-.3323;2.6529,-2.0071,-2.0457;1.6253,-1.168,-1.6321;-2.2485,1.03,-1.8103;-2.9783,2.9974,-.5126;-2.6362,-.4204,-2.0493;-1.7625,3.8795,-.7678;-2.119,-.9581,-3.38;-2.1123,5.3584,-.6752;.3862,.5425,.941;-2.7315,-.2896,-4.6032;-.9156,6.2583,-.9423;-.4969,2.3508,2.2405;2.7385,-4.8701,1.162;4.1768,-3.908,1.4816;2.434,-4.7251,3.9084;.9975,-4.7549,2.888;1.1389,-3.5661,4.1944;3.7735,-1.4809,2.5028;4.0888,-2.7321,3.7034;2.7554,-1.6032,3.9451;4.0292,-3.5661,-1.4839;3.0168,-1.9395,-3.0618;1.1893,-.4514,-2.3175;-1.1634,1.1506,-1.9125;-2.6965,1.6568,-2.5849;-3.4201,3.2447,.4548;-3.7397,3.2155,-1.2684;-2.2475,-1.0441,-1.2423;-3.7259,-.5119,-2.0158;-.9743,3.6529,-.0464;-1.3481,3.6663,-1.7578;-2.3255,-2.0302,-3.4214;-1.0291,-.861,-3.4129;-2.9116,5.5908,-1.3852;-2.5163,5.5728,.3187;-2.4688,.7668,-4.6723;-3.8212,-.3572,-4.5829;-2.3907,-.7669,-5.5228;-1.182,7.3127,-.8598;-.515,6.0977,-1.9448;-.1094,6.066,-.232;-1.4376,2.8751,2.3772;.2321,3.0591,1.8481;-.1568,2.004,3.217; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1628 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 1265 ENuc 2710.5119966487 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.308e-06 Time for diagonalization 0.557 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.275 sec Total time needed 0.839 sec 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-2.3208,.7992,.8719;1.3369,-2.3352,1.8185;.0995,-.442,.0701;1.5115,.7798,1.3227;-2.7348,1.5593,-.5371;-.7121,1.2375,1.3246;2.3744,-3.1419,2.4676;3.1027,-3.8484,1.3033;2.742,-2.9865,.1329;1.7057,-2.1597,.5373;1.6891,-4.0986,3.4175;3.2984,-2.1793,3.1949;3.2227,-2.9207,-1.1606;1.1482,-1.2416,-.3323;2.6529,-2.0071,-2.0457;1.6253,-1.168,-1.6321;-2.2485,1.03,-1.8103;-2.9783,2.9974,-.5126;-2.6362,-.4204,-2.0493;-1.7625,3.8795,-.7678;-2.119,-.9581,-3.38;-2.1123,5.3584,-.6752;.3862,.5425,.941;-2.7315,-.2896,-4.6032;-.9156,6.2583,-.9423;-.4969,2.3508,2.2405;2.7385,-4.8701,1.162;4.1768,-3.908,1.4816;2.434,-4.7251,3.9084;.9975,-4.7549,2.888;1.1389,-3.5661,4.1944;3.7735,-1.4809,2.5028;4.0888,-2.7321,3.7034;2.7554,-1.6032,3.9451;4.0292,-3.5661,-1.4839;3.0168,-1.9395,-3.0618;1.1893,-.4514,-2.3175;-1.1634,1.1506,-1.9125;-2.6965,1.6568,-2.5849;-3.4201,3.2447,.4548;-3.7397,3.2155,-1.2684;-2.2475,-1.0441,-1.2423;-3.7259,-.5119,-2.0158;-.9743,3.6529,-.0464;-1.3481,3.6663,-1.7578;-2.3255,-2.0302,-3.4214;-1.0291,-.8611,-3.4129;-2.9116,5.5908,-1.3852;-2.5163,5.5728,.3187;-2.4688,.7668,-4.6723;-3.8212,-.3572,-4.5829;-2.3907,-.7669,-5.5228;-1.182,7.3127,-.8598;-.515,6.0977,-1.9448;-.1094,6.066,-.232;-1.4376,2.8751,2.3772;.2321,3.0591,1.8481;-.1568,2.004,3.217; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-2.3208,.7992,.8719;1.3369,-2.3352,1.8185;.0995,-.442,.0701;1.5115,.7798,1.3227;-2.7348,1.5593,-.5371;-.7121,1.2375,1.3246;2.3744,-3.1419,2.4676;3.1027,-3.8484,1.3033;2.742,-2.9865,.1329;1.7057,-2.1597,.5373;1.6891,-4.0986,3.4175;3.2984,-2.1793,3.1949;3.2227,-2.9207,-1.1606;1.1482,-1.2416,-.3323;2.6529,-2.0071,-2.0457;1.6253,-1.168,-1.6321;-2.2485,1.03,-1.8103;-2.9783,2.9974,-.5126;-2.6362,-.4204,-2.0493;-1.7625,3.8795,-.7678;-2.119,-.9581,-3.38;-2.1123,5.3584,-.6752;.3862,.5425,.941;-2.7315,-.2896,-4.6032;-.9156,6.2583,-.9423;-.4969,2.3508,2.2405;2.7385,-4.8701,1.162;4.1768,-3.908,1.4816;2.434,-4.7251,3.9084;.9975,-4.7549,2.888;1.1389,-3.5661,4.1944;3.7735,-1.4809,2.5028;4.0888,-2.7321,3.7034;2.7554,-1.6032,3.9451;4.0292,-3.5661,-1.4839;3.0168,-1.9395,-3.0618;1.1893,-.4514,-2.3175;-1.1634,1.1506,-1.9125;-2.6965,1.6568,-2.5849;-3.4201,3.2447,.4548;-3.7397,3.2155,-1.2684;-2.2475,-1.0441,-1.2423;-3.7259,-.5119,-2.0158;-.9743,3.6529,-.0464;-1.3481,3.6663,-1.7578;-2.3255,-2.0302,-3.4214;-1.0291,-.861,-3.4129;-2.9116,5.5908,-1.3852;-2.5163,5.5728,.3187;-2.4688,.7668,-4.6723;-3.8212,-.3572,-4.5829;-2.3907,-.7669,-5.5228;-1.182,7.3127,-.8598;-.515,6.0977,-1.9448;-.1094,6.066,-.232;-1.4376,2.8751,2.3772;.2321,3.0591,1.8481;-.1568,2.004,3.217; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3358 GEPOL Volume 2757.5693 GEPOL Surface-area 1588.1661 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.2s -1514.91190224 2710.51199665 -4225.42389888 -7460.50591378 3235.08201490 -0.03396728 -3024.01252429 1509.10062205 2.00385082 102.999923165727 102.999923165727 205.999846331454 -129.016230514438 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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154.8795 154.9964 155.1112 155.1617 155.2394 155.5857 155.8507 156.0272 156.2366 156.2832 156.7652 156.8509 157.0453 157.2436 157.2638 157.4859 157.9820 158.0472 158.1964 158.4421 158.5482 158.6144 158.8531 158.9792 159.2087 159.2955 159.4827 159.9272 159.9604 160.2452 160.3396 161.0512 161.3200 161.6620 161.8647 162.6853 162.9004 163.1080 163.1841 164.2633 164.4775 165.5486 165.8674 168.2181 168.6935 169.1454 169.7366 172.1162 172.9942 176.0685 177.2276 177.8339 178.0555 180.7203 182.0822 186.0070 187.2246 188.3914 189.1631 189.3724 189.5157 190.8226 191.9035 192.4610 193.3487 194.0265 195.2043 195.9771 196.4134 198.2672 202.9407 204.5938 206.5517 207.1321 208.6283 250.3840 254.9937 262.7876 550.8905 617.6594 623.9677 633.1935 633.4853 634.8388 638.2275 639.0308 639.6245 640.2935 640.9988 641.9335 643.1742 643.7840 645.6024 646.2081 646.6954 647.0522 647.4470 650.8502 657.1163 893.5149 897.5985 1199.2794 1211.1248 1216.6223 -0.0000000 0 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 S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.016081 -0.384852 -0.320991 -0.518087 -0.139646 -0.169533 0.378361 -0.102369 -0.083021 0.228148 -0.294251 -0.334407 -0.209191 0.126559 -0.161848 -0.214257 -0.119703 -0.103523 -0.122576 -0.113100 -0.102490 -0.084087 0.509046 -0.284157 -0.274090 -0.192401 0.091319 0.099887 0.100766 0.097268 0.100459 0.108982 0.103604 0.100493 0.152993 0.160499 0.161045 0.092096 0.111328 0.096979 0.093380 0.074469 0.075231 0.067128 0.080909 0.074505 0.049689 0.059715 0.059829 0.081339 0.082273 0.092543 0.091270 0.078890 0.079130 0.108799 0.112868 0.130700 0 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 S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 15.9839 8.3849 8.3210 8.5181 7.1396 7.1695 5.6216 6.1024 6.0830 5.7719 6.2943 6.3344 6.2092 5.8734 6.1618 6.2143 6.1197 6.1035 6.1226 6.1131 6.1025 6.0841 5.4910 6.2842 6.2741 6.1924 0.9087 0.9001 0.8992 0.9027 0.8995 0.8910 0.8964 0.8995 0.8470 0.8395 0.8390 0.9079 0.8887 0.9030 0.9066 0.9255 0.9248 0.9329 0.9191 0.9255 0.9503 0.9403 0.9402 0.9187 0.9177 0.9075 0.9087 0.9211 0.9209 0.8912 0.8871 0.8693 16.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0161 -0.3849 -0.3210 -0.5181 -0.1396 -0.1695 0.3784 -0.1024 -0.0830 0.2281 -0.2943 -0.3344 -0.2092 0.1266 -0.1618 -0.2143 -0.1197 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1.0172 1.0027 1.0117 1.0068 1.0125 1.0096 1.0070 0.9978 1.0004 1.0039 1.0042 1.0015 1.0009 1.0062 0.9899 0.9977 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1665 0.9444 0.7804 1.1506 0.8642 1.1106 1.8222 0.9162 0.9220 1.2582 0.8880 0.9535 0.9395 0.9494 0.9441 0.9896 0.9988 1.3119 1.3770 1.3803 0.9828 0.9890 0.9946 0.9763 0.9873 0.9956 1.4330 0.9804 1.4168 1.4198 0.9855 0.9747 0.9194 0.9996 0.9787 0.9022 1.0112 0.9996 0.9359 1.0111 1.0047 0.9435 1.0005 1.0006 0.9370 1.0063 1.0019 0.9371 1.0052 1.0007 0.9927 0.9940 0.9979 0.9997 0.9954 0.9959 0.9815 0.9829 0.9792 0 4 0 5 1 6 1 9 2 13 2 22 3 22 4 16 4 17 5 22 5 25 6 7 6 10 6 11 7 8 7 26 7 27 8 9 8 12 9 13 10 28 10 29 10 30 11 31 11 32 11 33 12 14 12 34 13 15 14 15 14 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 21 19 43 19 44 20 23 20 45 20 46 21 24 21 47 21 48 23 49 23 50 23 51 24 52 24 53 24 54 25 55 25 56 25 57 -0.030799974 -1514.942702209637 -7.83469 7.77751 -0.05718 16.50683 -16.54656 -0.03973 -11.79066 11.18159 -0.60907 0.61304 1.55822