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:-5.2734,2.4214,-1.2108;1.8131,.3485,1.8399;-3.8313,2.1709,-2.9359;-3.2162,1.8346,-.7597;-1.2842,1.3909,.3277;1.42,-3.6996,.8574;1.6266,-.9719,1.6299;3.4902,-3.9597,1.3518;1.7073,-4.9859,.747;2.941,-5.1258,1.0413;-6.4333,2.8476,-1.9899;-6.1502,4.1593,-2.7077;-6.8779,1.7513,-2.9471;-7.4942,3.0617,-.92;-4.0963,2.1492,-1.753;-1.8645,1.531,-.8578;.0119,1.1134,.3934;2.7065,-1.636,1.4886;4.0822,-1.0986,1.5509;.5698,1.0243,1.7874;-1.1673,1.3716,-2.0553;2.5366,-3.0621,1.2378;.8011,.9578,-.7354;.1819,1.0838,-1.9696;4.5363,-.4299,2.6851;4.9301,-1.2571,.4573;5.8282,.0728,2.7221;6.2173,-.7431,.4945;6.6685,-.0792,1.6272;.0848,-3.2155,.5691;-7.088,4.5571,-3.0968;-5.4703,4.0479,-3.5495;-5.7385,4.9015,-2.0219;-6.9963,.7993,-2.4275;-7.8496,2.0201,-3.3625;-6.1942,1.6107,-3.7815;-7.1914,3.8284,-.2053;-7.7019,2.1411,-.3726;-8.423,3.3886,-1.3861;-3.559,1.8828,.1905;.7742,2.0262,2.1702;-.1557,.5552,2.4562;-1.6443,1.464,-3.0157;1.8593,.7489,-.6695;.7554,.9592,-2.8785;3.892,-.3156,3.5469;4.5824,-1.7745,-.428;6.1783,.5847,3.6086;6.8681,-.8638,-.3612;7.675,.317,1.658;-.4729,-4.0358,.1297;-.4081,-2.8865,1.4788;.1304,-2.3913,-.1369; 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 2749.9880040319 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 7.955e-06 Time for diagonalization 0.545 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.272 sec Total time needed 0.824 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:-5.2734,2.4214,-1.2108;1.8131,.3485,1.8399;-3.8313,2.1709,-2.9359;-3.2162,1.8346,-.7597;-1.2842,1.3909,.3277;1.42,-3.6996,.8574;1.6266,-.9719,1.6299;3.4902,-3.9597,1.3518;1.7073,-4.9859,.747;2.941,-5.1258,1.0413;-6.4333,2.8476,-1.9899;-6.1502,4.1593,-2.7077;-6.8779,1.7513,-2.9471;-7.4942,3.0617,-.92;-4.0963,2.1492,-1.753;-1.8645,1.531,-.8578;.0119,1.1134,.3934;2.7065,-1.636,1.4886;4.0822,-1.0986,1.5509;.5698,1.0243,1.7874;-1.1673,1.3716,-2.0553;2.5366,-3.0621,1.2378;.8011,.9578,-.7354;.1819,1.0838,-1.9696;4.5363,-.4299,2.6851;4.9301,-1.2571,.4573;5.8282,.0728,2.7221;6.2173,-.7431,.4945;6.6685,-.0792,1.6272;.0848,-3.2155,.5691;-7.088,4.5571,-3.0968;-5.4703,4.0479,-3.5495;-5.7385,4.9015,-2.0219;-6.9963,.7993,-2.4275;-7.8496,2.0201,-3.3625;-6.1942,1.6107,-3.7815;-7.1914,3.8284,-.2053;-7.7019,2.1411,-.3726;-8.423,3.3886,-1.3861;-3.559,1.8828,.1905;.7742,2.0262,2.1702;-.1557,.5552,2.4562;-1.6443,1.464,-3.0157;1.8593,.7489,-.6695;.7554,.9592,-2.8785;3.892,-.3156,3.5469;4.5824,-1.7745,-.428;6.1783,.5847,3.6086;6.8681,-.8638,-.3612;7.675,.317,1.658;-.4729,-4.0358,.1297;-.4081,-2.8865,1.4788;.1304,-2.3913,-.1369; 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:-5.2734,2.4214,-1.2108;1.8131,.3485,1.8399;-3.8313,2.1709,-2.9359;-3.2162,1.8346,-.7597;-1.2842,1.3909,.3277;1.42,-3.6996,.8574;1.6266,-.9719,1.6299;3.4902,-3.9597,1.3518;1.7073,-4.9859,.747;2.941,-5.1258,1.0413;-6.4333,2.8476,-1.9899;-6.1502,4.1593,-2.7077;-6.8779,1.7513,-2.9471;-7.4942,3.0617,-.92;-4.0963,2.1492,-1.753;-1.8645,1.531,-.8578;.0119,1.1134,.3934;2.7065,-1.636,1.4886;4.0822,-1.0986,1.5509;.5698,1.0243,1.7874;-1.1673,1.3716,-2.0553;2.5366,-3.0621,1.2378;.8011,.9578,-.7354;.1819,1.0838,-1.9696;4.5363,-.4299,2.6851;4.9301,-1.2571,.4573;5.8282,.0728,2.7221;6.2173,-.7431,.4945;6.6685,-.0792,1.6272;.0848,-3.2155,.5691;-7.088,4.5571,-3.0968;-5.4703,4.0479,-3.5495;-5.7385,4.9015,-2.0219;-6.9963,.7993,-2.4275;-7.8496,2.0201,-3.3625;-6.1942,1.6107,-3.7815;-7.1914,3.8284,-.2053;-7.7019,2.1411,-.3726;-8.423,3.3886,-1.3861;-3.559,1.8828,.1905;.7742,2.0262,2.1702;-.1557,.5552,2.4562;-1.6443,1.464,-3.0157;1.8593,.7489,-.6695;.7554,.9592,-2.8785;3.892,-.3156,3.5469;4.5824,-1.7745,-.428;6.1783,.5847,3.6086;6.8681,-.8638,-.3612;7.675,.317,1.658;-.4729,-4.0358,.1297;-.4081,-2.8865,1.4788;.1304,-2.3913,-.1369; 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 3120 GEPOL Volume 2780.6139 GEPOL Surface-area 1584.0859 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 1.0s -1384.99840052 2749.98800403 -4134.98640455 -7349.15852009 3214.17211554 -0.04710798 -2764.21626550 1379.21786498 2.00419117 107.999962705110 107.999962705110 215.999925410221 -132.284711177530 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 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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28.0978 28.2964 28.4278 28.4887 28.6892 28.7641 28.9491 29.0135 29.1011 29.1786 29.4079 29.4716 29.5046 29.5734 29.9250 30.0092 30.0487 30.1654 30.3548 30.3616 30.5535 30.8845 31.0228 31.0641 31.3105 31.3391 31.3598 31.4501 31.6851 31.8884 32.1527 32.2883 32.4000 32.4908 32.5168 32.5631 32.8936 32.9357 33.0633 33.3872 33.4515 33.5534 33.5654 33.8557 34.0064 34.1103 34.1796 34.3935 34.4572 34.5529 34.6647 34.8633 35.0828 35.1122 35.2070 35.2810 35.3112 35.3671 35.6533 35.8262 35.9656 36.0926 36.2180 36.3282 36.4622 36.7166 36.9105 37.0023 37.1268 37.2938 37.4823 37.5942 37.7791 37.8608 37.8947 38.0296 38.1825 38.2978 38.3438 38.4563 38.7142 38.7979 38.9090 38.9782 39.0070 39.1913 39.3016 39.4255 39.5130 39.7409 39.9226 40.0590 40.1298 40.2010 40.3753 40.4059 40.5924 40.7132 40.7469 40.9089 41.0882 41.2478 41.3073 41.6241 41.6758 41.8772 42.0106 42.1577 42.2048 42.2930 42.3786 42.4258 42.6798 42.7785 42.9295 43.0271 43.1970 43.2668 43.3067 43.3688 43.5166 43.7107 43.7761 43.8645 43.9992 44.0320 44.1264 44.2983 44.5049 44.5517 44.6414 44.6621 44.8247 44.8970 44.9836 45.0507 45.2949 45.4921 45.6312 45.6668 45.7472 45.9556 46.1217 46.1437 46.2740 46.4124 46.5397 46.6602 46.7713 46.9431 47.0910 47.2426 47.3787 47.4889 47.7080 47.8874 47.9486 48.1005 48.1460 48.5014 48.7168 48.7957 48.8928 48.9230 49.0557 49.1437 49.3895 49.4138 49.6059 49.9400 49.9968 50.1442 50.3177 50.5191 50.6073 50.7709 50.9603 51.0261 51.3755 51.6551 51.8371 51.9706 52.0375 52.3375 52.5515 52.8707 53.2296 53.4693 53.8951 54.2695 54.5312 54.7597 54.8386 54.9593 55.2030 55.2461 55.4928 55.7494 56.2436 56.4257 56.5608 56.7876 56.9264 57.0335 57.3408 57.4314 57.4656 57.7511 57.8611 57.9631 58.0103 58.1241 58.3583 58.7254 58.8770 59.0459 59.1287 59.2779 59.8480 59.9926 60.0177 60.1616 60.2095 60.4815 60.7673 60.8884 60.9776 61.1645 61.5456 61.8233 62.1995 62.3620 62.5348 62.6124 62.6895 63.0210 63.3820 63.5909 63.8170 64.1344 64.2480 64.4957 64.8546 65.0974 65.2266 65.4770 65.6782 65.9077 65.9727 66.2745 66.7316 66.8556 66.9563 67.2043 67.5092 67.8026 67.8560 68.1885 68.3876 68.4460 68.5613 68.6783 69.0654 69.2548 69.2764 69.6741 69.8416 70.0333 70.3136 70.5112 70.8305 71.0070 71.0350 71.1130 71.3443 71.5270 71.7755 72.1279 72.2728 72.3613 72.9442 73.1622 73.2631 73.3720 73.5251 73.8767 73.9571 74.4554 74.5082 74.8437 74.9880 75.1456 75.6691 75.8318 75.8933 75.9993 76.1543 76.2351 76.4350 76.5897 76.6812 76.7708 76.9130 77.2772 77.3591 77.4156 77.5579 77.6190 77.7960 77.9984 78.3237 78.4337 78.4446 78.7644 78.8690 79.0524 79.2263 79.2748 79.3367 79.3771 79.5237 79.5776 79.6123 79.7580 79.9894 80.1014 80.2226 80.3385 80.4064 80.6583 80.8339 80.9980 81.0133 81.2331 81.3754 81.4332 81.6520 81.8341 82.0678 82.2528 82.5300 82.6469 82.6742 82.8739 82.9286 83.2009 83.3070 83.4107 83.7341 83.8088 83.8737 83.9285 84.1296 84.3326 84.4224 84.4490 84.5273 84.7627 84.9295 85.0056 85.1107 85.1603 85.2438 85.3211 85.3754 85.4926 85.5998 85.6824 85.7573 85.8841 86.0912 86.1362 86.2549 86.3983 86.4347 86.6361 86.6923 86.7561 86.9211 87.0613 87.1441 87.1966 87.4899 87.5648 87.6932 87.8695 88.0658 88.1678 88.2556 88.2752 88.5505 88.6141 88.6996 88.8129 88.9667 89.0100 89.1121 89.3598 89.3908 89.6358 89.6877 89.9226 89.9405 90.1125 90.2775 90.4869 90.5358 90.7731 90.9673 91.0913 91.1949 91.3176 91.5744 91.6485 91.6925 91.7359 91.8391 92.0248 92.1696 92.2132 92.4480 92.5308 92.5914 92.6303 92.8349 92.9234 93.0490 93.2119 93.3016 93.3700 93.4295 93.6311 93.7338 93.8954 93.9905 94.0905 94.2068 94.2145 94.5107 94.5840 94.7559 94.8339 94.9579 95.2253 95.2837 95.3843 95.4172 95.5820 95.8088 95.9229 96.0920 96.2158 96.3803 96.4431 96.5917 96.6278 96.7896 96.9786 97.0239 97.2431 97.3507 97.4175 97.4976 97.6189 97.7575 97.8387 98.0421 98.1808 98.2360 98.3611 98.4895 98.5632 98.6593 98.8454 98.9311 99.0239 99.1305 99.2040 99.3955 99.7385 99.8615 99.9117 100.0301 100.2872 100.3459 100.4653 100.7364 100.9748 101.3954 101.6514 101.7206 101.8689 102.0425 102.3555 102.3885 102.4882 102.7176 102.8151 103.0358 103.2128 103.2731 103.2935 103.5361 103.6975 103.8244 104.0797 104.1278 104.3101 104.4299 104.5702 104.8620 104.9115 105.0595 105.1097 105.2506 105.4192 105.5315 105.5675 105.6292 105.7014 105.8958 105.9637 106.1455 106.2703 106.3462 106.4844 106.6104 106.8653 106.9293 107.2529 107.3163 107.4449 107.5844 107.6779 107.8366 107.9154 108.1640 108.2601 108.3855 108.5566 108.6164 108.9002 108.9747 109.0137 109.2778 109.4292 109.5785 109.7056 109.7880 109.9343 110.1768 110.2425 110.4175 110.6511 110.9141 111.0643 111.0908 111.2893 111.3327 111.4223 111.5292 111.5838 111.7543 112.0982 112.2756 112.3579 112.5598 112.8140 113.0052 113.2002 113.3693 113.5549 113.6963 113.8494 113.9828 114.1914 114.3005 114.5591 114.6874 114.7276 114.7824 114.9067 115.0207 115.1275 115.2411 115.3079 115.3489 115.5135 115.6605 115.8097 115.9356 116.1167 116.1340 116.3416 116.3896 116.5394 116.6606 116.7367 116.9886 117.1589 117.2315 117.4123 117.5713 117.6965 117.8696 117.8910 118.1780 118.2399 118.3084 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