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:-1.9058,2.1998,.8632;1.0385,-1.4523,.2274;.6775,1.1556,1.3581;.1238,-.3705,2.912;-2.1556,1.5402,-.6338;-1.4672,.9673,1.9952;1.5776,-2.5342,-.6025;3.0989,-2.5192,-.3296;3.3078,-1.169,.285;2.0574,-.652,.5816;1.2703,-2.19,-2.0485;.901,-3.8149,-.1698;4.4483,-.4473,.5833;1.9197,.5908,1.1755;4.3163,.8011,1.1874;3.0602,1.3145,1.4874;-3.3375,.708,-.8478;-1.0065,1.1915,-1.4708;-3.1332,-.7863,-.6158;-.0588,2.3513,-1.729;-4.4429,-1.5694,-.6468;1.2152,1.9111,-2.4441;-.2015,.5091,2.1449;-5.1803,-1.4971,-1.9772;.9834,1.3118,-3.8241;-2.4985,.3214,2.7987;3.6695,-2.6656,-1.2471;3.3904,-3.3127,.3635;1.6315,-2.9829,-2.7041;1.7602,-1.2621,-2.3498;.1961,-2.083,-2.2089;1.0914,-4.0282,.8823;1.2853,-4.6505,-.7549;-.1776,-3.7672,-.326;5.4287,-.8415,.3487;5.1965,1.3815,1.4276;2.9607,2.29,1.9461;-3.6687,.8772,-1.8763;-4.131,1.0808,-.1966;-1.4223,.8499,-2.4217;-.4582,.3388,-1.0587;-2.4538,-1.1914,-1.3728;-2.6476,-.9479,.3496;-.573,3.1128,-2.3229;.2157,2.8268,-.7858;-5.0968,-1.2102,.1537;-4.2275,-2.615,-.4139;1.8774,2.7752,-2.5367;1.7493,1.1899,-1.8168;-6.0528,-2.1516,-1.9772;-4.537,-1.8079,-2.803;-5.5346,-.4895,-2.198;.4046,.3877,-3.782;1.9296,1.0762,-4.313;.4446,2.0076,-4.4706;-2.328,.4827,3.8625;-2.5462,-.7505,2.6102;-3.4596,.7549,2.5417; 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 2842.9152402497 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 4.950e-06 Time for diagonalization 0.565 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.274 sec Total time needed 0.846 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:-1.9058,2.1998,.8632;1.0385,-1.4523,.2274;.6775,1.1556,1.3581;.1238,-.3705,2.912;-2.1556,1.5402,-.6338;-1.4672,.9673,1.9952;1.5776,-2.5342,-.6025;3.0989,-2.5192,-.3296;3.3078,-1.169,.285;2.0574,-.652,.5816;1.2703,-2.19,-2.0485;.901,-3.8149,-.1698;4.4483,-.4473,.5833;1.9197,.5908,1.1755;4.3163,.8011,1.1874;3.0602,1.3145,1.4874;-3.3376,.708,-.8478;-1.0065,1.1915,-1.4708;-3.1332,-.7863,-.6158;-.0588,2.3513,-1.729;-4.4429,-1.5694,-.6468;1.2152,1.9111,-2.4441;-.2015,.5091,2.1449;-5.1803,-1.4971,-1.9772;.9834,1.3118,-3.8241;-2.4985,.3214,2.7987;3.6695,-2.6656,-1.2471;3.3904,-3.3127,.3635;1.6315,-2.9829,-2.7041;1.7602,-1.2621,-2.3498;.1961,-2.083,-2.2089;1.0914,-4.0282,.8823;1.2853,-4.6505,-.7549;-.1776,-3.7672,-.326;5.4287,-.8415,.3487;5.1965,1.3815,1.4276;2.9607,2.29,1.9461;-3.6687,.8772,-1.8763;-4.131,1.0808,-.1966;-1.4223,.8499,-2.4217;-.4582,.3388,-1.0587;-2.4538,-1.1914,-1.3728;-2.6476,-.9479,.3496;-.573,3.1128,-2.3229;.2157,2.8268,-.7858;-5.0968,-1.2102,.1537;-4.2275,-2.615,-.4139;1.8774,2.7752,-2.5367;1.7493,1.1899,-1.8168;-6.0528,-2.1516,-1.9773;-4.537,-1.8079,-2.803;-5.5346,-.4895,-2.198;.4046,.3877,-3.782;1.9296,1.0762,-4.313;.4446,2.0076,-4.4706;-2.328,.4827,3.8625;-2.5462,-.7505,2.6102;-3.4595,.7549,2.5417; 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:-1.9058,2.1998,.8632;1.0385,-1.4523,.2274;.6775,1.1556,1.3581;.1238,-.3705,2.912;-2.1556,1.5402,-.6338;-1.4672,.9673,1.9952;1.5776,-2.5342,-.6025;3.0989,-2.5192,-.3296;3.3078,-1.169,.285;2.0574,-.652,.5816;1.2703,-2.19,-2.0485;.901,-3.8149,-.1698;4.4483,-.4473,.5833;1.9197,.5908,1.1755;4.3163,.8011,1.1874;3.0602,1.3145,1.4874;-3.3375,.708,-.8478;-1.0065,1.1915,-1.4708;-3.1332,-.7863,-.6158;-.0588,2.3513,-1.729;-4.4429,-1.5694,-.6468;1.2152,1.9111,-2.4441;-.2015,.5091,2.1449;-5.1803,-1.4971,-1.9772;.9834,1.3118,-3.8241;-2.4985,.3214,2.7987;3.6695,-2.6656,-1.2471;3.3904,-3.3127,.3635;1.6315,-2.9829,-2.7041;1.7602,-1.2621,-2.3498;.1961,-2.083,-2.2089;1.0914,-4.0282,.8823;1.2853,-4.6505,-.7549;-.1776,-3.7672,-.326;5.4287,-.8415,.3487;5.1965,1.3815,1.4276;2.9607,2.29,1.9461;-3.6687,.8772,-1.8763;-4.131,1.0808,-.1966;-1.4223,.8499,-2.4217;-.4582,.3388,-1.0587;-2.4538,-1.1914,-1.3728;-2.6476,-.9479,.3496;-.573,3.1128,-2.3229;.2157,2.8268,-.7858;-5.0968,-1.2102,.1537;-4.2275,-2.615,-.4139;1.8774,2.7752,-2.5367;1.7493,1.1899,-1.8168;-6.0528,-2.1516,-1.9772;-4.537,-1.8079,-2.803;-5.5346,-.4895,-2.198;.4046,.3877,-3.782;1.9296,1.0762,-4.313;.4446,2.0076,-4.4706;-2.328,.4827,3.8625;-2.5462,-.7505,2.6102;-3.4596,.7549,2.5417; 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 3388 GEPOL Volume 2758.4168 GEPOL Surface-area 1572.8921 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -1514.91086920 2842.91524025 -4357.82610945 -7724.81917794 3366.99306849 -0.03316631 -3024.00964088 1509.09877168 2.00385137 102.999832997685 102.999832997685 205.999665995370 -129.018904870182 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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154.8359 155.0139 155.1080 155.2719 155.3497 155.6132 155.7347 155.9713 156.2823 156.4041 156.7524 157.2323 157.3253 157.7110 157.8628 158.0345 158.2287 158.3121 158.4780 158.5243 158.7734 158.8459 158.9844 159.0863 159.1669 159.3929 159.6714 160.1217 160.3324 160.5188 160.7327 161.0442 161.2409 161.3982 161.7672 162.1894 163.0299 163.2000 163.6688 163.7978 164.5224 164.9157 165.1471 165.7561 167.3832 169.3600 169.8822 170.8982 172.6870 173.0083 176.1621 177.5049 177.5868 178.6137 181.1061 182.0488 186.7601 187.2723 187.9937 188.8384 189.4623 189.5560 190.7650 192.4340 192.4995 193.0432 194.4247 195.1682 196.0730 196.8007 198.5474 203.7753 205.0600 206.6503 207.4651 209.0639 250.5140 255.1835 262.6592 550.8960 619.4596 624.7528 633.1274 633.4874 634.9997 639.1678 639.2821 639.8726 641.3890 641.9270 642.6595 643.3679 645.0285 645.5044 646.8311 647.2507 647.6104 647.9851 651.4108 657.2222 893.4072 898.1618 1198.9367 1212.9170 1216.8881 -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 0.013624 -0.375416 -0.308304 -0.510584 -0.142609 -0.168284 0.378087 -0.119901 -0.108982 0.325039 -0.360633 -0.303013 -0.181233 0.061950 -0.156604 -0.213778 -0.098139 -0.089001 -0.112779 -0.117051 -0.108271 -0.107213 0.491583 -0.277381 -0.295683 -0.183052 0.101417 0.093230 0.117913 0.111892 0.101968 0.097833 0.102442 0.101146 0.153078 0.159660 0.149466 0.098828 0.098570 0.116518 0.038478 0.076106 0.078952 0.078629 0.073743 0.059585 0.069426 0.081429 0.040078 0.092747 0.081750 0.081361 0.076525 0.098875 0.092260 0.125902 0.112079 0.105742 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 15.9864 8.3754 8.3083 8.5106 7.1426 7.1683 5.6219 6.1199 6.1090 5.6750 6.3606 6.3030 6.1812 5.9381 6.1566 6.2138 6.0981 6.0890 6.1128 6.1171 6.1083 6.1072 5.5084 6.2774 6.2957 6.1831 0.8986 0.9068 0.8821 0.8881 0.8980 0.9022 0.8976 0.8989 0.8469 0.8403 0.8505 0.9012 0.9014 0.8835 0.9615 0.9239 0.9210 0.9214 0.9263 0.9404 0.9306 0.9186 0.9599 0.9073 0.9182 0.9186 0.9235 0.9011 0.9077 0.8741 0.8879 0.8943 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 0.0136 -0.3754 -0.3083 -0.5106 -0.1426 -0.1683 0.3781 -0.1199 -0.1090 0.3250 -0.3606 -0.3030 -0.1812 0.0619 -0.1566 -0.2138 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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 -0.035892785 -1514.946761983934 -15.10779 14.97567 -0.13211 -14.86645 13.72542 -1.14103 -28.48101 26.36000 -2.12102 2.41207 6.13100