Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N N N N N 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 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-3.7654,3.2953,-.9183;2.5069,.1447,-.2331;-4.1039,1.4958,-2.2477;-2.0527,2.015,-1.3877;.0408,1.183,-1.5935;2.0777,-3.9813,.3116;2.3316,-1.1843,-.1083;2.1981,-3.6592,2.4281;1.9473,-5.1532,.9117;2.0241,-4.9476,2.1677;-5.148,3.7683,-.8922;-6.0509,2.7491,-.2132;-5.0582,5.0273,-.0424;-5.6309,4.1259,-2.2904;-3.3888,2.2104,-1.5787;-1.2308,1.042,-1.9421;.9438,.3303,-2.0687;2.404,-1.6118,1.0908;2.6237,-.7824,2.2962;2.3567,.5251,-1.6013;-1.6678,.0182,-2.7866;2.2344,-3.0489,1.2637;.6153,-.7072,-2.9234;-.7184,-.8568,-3.2758;3.7572,-.9815,3.0793;1.7031,.2021,2.6481;3.9696,-.2005,4.2057;1.9142,.9732,3.7814;3.0473,.7746,4.5601;2.0144,-3.8885,-1.1331;-6.182,1.8405,-.7958;-7.0372,3.1904,-.0716;-5.6674,2.4799,.7715;-4.404,5.7722,-.4976;-6.0482,5.4707,.0582;-4.6878,4.8083,.9601;-6.5811,4.6536,-2.2078;-5.7959,3.2567,-2.9221;-4.9278,4.7931,-2.7907;-1.5655,2.6825,-.8052;3.0561,-.034,-2.2263;2.6346,1.5782,-1.6278;-2.703,-.0984,-3.0569;1.376,-1.3814,-3.2922;-1.024,-1.66,-3.9331;4.4764,-1.7434,2.807;.8163,.3587,2.0467;4.8539,-.3579,4.8089;1.1918,1.7307,4.0555;3.2103,1.3791,5.4427;1.9201,-4.8973,-1.5209;1.1522,-3.3025,-1.4378;2.9194,-3.4343,-1.5244; 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 1723 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1252 ENuc 2794.7951847709 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 7.660e-06 Time for diagonalization 0.549 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.276 sec Total time needed 0.831 sec 8 8 8 7 7 7 7 7 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 1 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-3.7654,3.2953,-.9183;2.5069,.1447,-.2331;-4.1039,1.4958,-2.2477;-2.0527,2.015,-1.3877;.0408,1.183,-1.5935;2.0777,-3.9813,.3116;2.3316,-1.1843,-.1083;2.1981,-3.6592,2.4281;1.9473,-5.1532,.9117;2.0241,-4.9476,2.1677;-5.148,3.7683,-.8922;-6.0509,2.7491,-.2132;-5.0582,5.0273,-.0424;-5.6309,4.1259,-2.2904;-3.3888,2.2104,-1.5787;-1.2308,1.042,-1.9421;.9438,.3303,-2.0687;2.404,-1.6118,1.0908;2.6237,-.7824,2.2962;2.3567,.5251,-1.6013;-1.6678,.0182,-2.7866;2.2344,-3.0489,1.2637;.6153,-.7072,-2.9234;-.7184,-.8568,-3.2758;3.7572,-.9815,3.0793;1.7031,.2021,2.6481;3.9696,-.2005,4.2057;1.9142,.9732,3.7814;3.0473,.7746,4.5601;2.0144,-3.8885,-1.1331;-6.182,1.8405,-.7958;-7.0372,3.1904,-.0716;-5.6674,2.4799,.7715;-4.404,5.7722,-.4976;-6.0482,5.4707,.0582;-4.6878,4.8083,.9601;-6.5811,4.6536,-2.2078;-5.7959,3.2567,-2.9221;-4.9278,4.7931,-2.7907;-1.5655,2.6825,-.8052;3.0561,-.034,-2.2263;2.6346,1.5782,-1.6278;-2.703,-.0984,-3.0569;1.376,-1.3814,-3.2922;-1.024,-1.66,-3.9331;4.4764,-1.7434,2.807;.8163,.3587,2.0467;4.8539,-.3579,4.8089;1.1918,1.7307,4.0555;3.2103,1.3791,5.4427;1.9201,-4.8973,-1.5209;1.1522,-3.3025,-1.4378;2.9194,-3.4343,-1.5244; 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" 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-3.7654,3.2953,-.9183;2.5069,.1447,-.2331;-4.1039,1.4958,-2.2477;-2.0527,2.015,-1.3877;.0408,1.183,-1.5935;2.0777,-3.9813,.3116;2.3316,-1.1843,-.1083;2.1981,-3.6592,2.4281;1.9473,-5.1532,.9117;2.0241,-4.9476,2.1677;-5.148,3.7683,-.8922;-6.0509,2.7491,-.2132;-5.0582,5.0273,-.0424;-5.6309,4.1259,-2.2904;-3.3888,2.2104,-1.5787;-1.2308,1.042,-1.9421;.9438,.3303,-2.0687;2.404,-1.6118,1.0908;2.6237,-.7824,2.2962;2.3567,.5251,-1.6013;-1.6678,.0182,-2.7866;2.2344,-3.0489,1.2637;.6153,-.7072,-2.9234;-.7184,-.8568,-3.2758;3.7572,-.9815,3.0793;1.7031,.2021,2.6481;3.9696,-.2005,4.2057;1.9142,.9732,3.7814;3.0473,.7746,4.5601;2.0144,-3.8885,-1.1331;-6.182,1.8405,-.7958;-7.0372,3.1904,-.0716;-5.6674,2.4799,.7715;-4.404,5.7722,-.4976;-6.0482,5.4707,.0582;-4.6878,4.8083,.9601;-6.5811,4.6536,-2.2078;-5.7959,3.2567,-2.9221;-4.9278,4.7931,-2.7907;-1.5655,2.6825,-.8052;3.0561,-.034,-2.2263;2.6346,1.5782,-1.6278;-2.703,-.0984,-3.0569;1.376,-1.3814,-3.2922;-1.024,-1.66,-3.9331;4.4764,-1.7434,2.807;.8163,.3587,2.0467;4.8539,-.3579,4.8089;1.1918,1.7307,4.0555;3.2103,1.3791,5.4427;1.9201,-4.8973,-1.5209;1.1522,-3.3025,-1.4378;2.9194,-3.4343,-1.5244; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 3088 GEPOL Volume 2790.9646 GEPOL Surface-area 1581.3381 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 1.0s -1384.99730526 2794.79518477 -4179.79249003 -7439.34844650 3259.55595647 -0.05016675 -2764.22842253 1379.23111726 2.00418073 107.999826812225 107.999826812225 215.999653624450 -132.285253354005 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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966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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28.1342 28.3259 28.5779 28.6144 28.8503 28.8878 29.0025 29.0324 29.1180 29.2237 29.3207 29.4705 29.6082 29.6845 29.7811 29.9198 30.0982 30.2410 30.3141 30.4527 30.6001 30.8503 31.0099 31.1565 31.2165 31.3494 31.5277 31.5871 31.6854 31.9721 32.0198 32.2026 32.3027 32.5168 32.6624 32.7757 32.8335 32.9605 33.1196 33.3433 33.4913 33.5932 33.6233 33.7056 33.9830 34.1441 34.2077 34.2397 34.4203 34.5457 34.6648 34.8982 34.9327 35.0391 35.1237 35.2651 35.4673 35.6779 35.7175 35.8694 35.9402 36.0766 36.2441 36.4775 36.6178 36.7911 36.8787 37.1257 37.2416 37.3758 37.5303 37.6130 37.7377 37.7911 38.0398 38.0933 38.1750 38.2345 38.4174 38.4699 38.4885 38.7239 39.0464 39.0967 39.1683 39.2444 39.3985 39.6144 39.6620 39.8457 39.9507 40.0523 40.2015 40.2264 40.2631 40.4555 40.5502 40.6916 40.8722 41.0705 41.0857 41.2095 41.3450 41.5561 41.6692 41.8540 41.9720 42.0823 42.2145 42.3552 42.5119 42.5789 42.7247 42.9000 42.9398 43.0508 43.1617 43.2812 43.2960 43.3824 43.3839 43.5519 43.6734 43.8176 43.9718 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66.7408 66.8867 66.9682 67.0722 67.3796 67.6459 68.0937 68.2124 68.3600 68.5046 68.6482 68.7374 69.0005 69.4028 69.4662 69.7194 69.8417 70.1383 70.3228 70.5522 70.5983 70.9505 71.0221 71.1944 71.3247 71.4976 71.7209 71.8254 72.3104 72.7724 73.0448 73.1388 73.2583 73.5578 73.7797 73.8975 74.1523 74.3580 74.5537 74.6604 74.9319 75.1245 75.3255 75.5040 75.7363 76.0067 76.2187 76.3393 76.5563 76.6016 76.7900 77.0174 77.1466 77.2415 77.4174 77.4406 77.5876 77.7183 77.7510 78.0593 78.2138 78.3386 78.5295 78.6320 78.9428 79.0401 79.1869 79.2394 79.2637 79.3843 79.4211 79.5693 79.6931 79.8647 80.0167 80.0788 80.2009 80.2953 80.4181 80.6744 80.8210 81.0382 81.1084 81.2266 81.3619 81.5590 81.7031 81.8049 81.8890 82.3741 82.5676 82.7222 82.8185 82.8812 83.1160 83.2434 83.2954 83.3896 83.5749 83.6768 83.7662 83.9092 84.0435 84.1115 84.3379 84.3855 84.5047 84.6005 84.7582 84.9450 84.9712 85.1532 85.1935 85.3043 85.3459 85.3833 85.4408 85.6377 85.8702 86.0137 86.1281 86.1541 86.1710 86.2621 86.2991 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103.1613 103.2399 103.3028 103.4287 103.5679 103.6906 103.8701 103.9737 104.0826 104.1587 104.2784 104.4581 104.7038 104.9162 104.9970 105.1265 105.1823 105.3294 105.5029 105.5642 105.6032 105.7411 105.8399 105.8836 106.1832 106.3930 106.4299 106.6245 106.7307 106.9032 107.2083 107.2868 107.3425 107.4790 107.6778 107.7505 107.7857 108.0867 108.1273 108.3247 108.3944 108.5116 108.8072 108.8360 108.9814 109.1427 109.2425 109.4084 109.5148 109.5497 109.7208 109.9710 110.1322 110.2052 110.5033 110.5363 110.7724 110.9680 111.1713 111.3077 111.4124 111.4448 111.5808 111.6978 112.0541 112.2655 112.4007 112.5105 112.6995 112.7821 113.1261 113.3414 113.4468 113.5113 113.7568 113.8222 113.8907 114.2689 114.4434 114.5384 114.7475 114.8067 114.8419 115.0037 115.2001 115.2850 115.3573 115.4447 115.4903 115.6725 115.8408 115.9327 116.0908 116.1138 116.1573 116.3756 116.4313 116.7148 116.7767 116.9605 117.0478 117.2165 117.2634 117.3284 117.6579 117.8318 117.9250 118.0090 118.2095 118.2498 118.3611 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