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:-6.1781,.2797,1.0854;1.6398,.2818,-.0163;-5.5297,-1.8583,.7258;-4.0412,-.1328,.8821;-1.7979,.0883,.751;3.0392,-.0823,-2.5563;2.7602,.8969,.4127;4.2553,-1.5036,-1.515;3.1806,-1.1388,-3.337;3.9068,-1.9759,-2.7078;-7.6137,.0327,1.1685;-7.9398,-.8562,2.3602;-8.181,1.4282,1.3903;-8.1458,-.5398,-.1378;-5.2907,-.6828,.8833;-2.8184,-.757,.6851;-.5616,-.3611,.5831;3.7933,.6037,-.2748;5.0833,1.2065,.1038;.5121,.6756,.7475;-2.6452,-2.119,.4312;3.7068,-.3165,-1.4232;-.2785,-1.6939,.3263;-1.3512,-2.5697,.2512;5.1177,2.2668,1.0157;6.2844,.7353,-.4252;6.3232,2.8315,1.3892;7.4917,1.3044,-.0438;7.517,2.3514,.8629;2.241,1.0522,-2.9637;-7.6065,-1.8836,2.2285;-9.0208,-.88,2.5015;-7.4983,-.4631,3.2774;-9.2666,1.3778,1.4719;-7.7985,1.8748,2.3099;-7.941,2.0942,.5597;-7.8235,-1.5632,-.3169;-7.8454,.0733,-.989;-9.2359,-.5418,-.1052;-3.9717,.8641,1.0361;.1458,1.6519,.4188;.7879,.7565,1.8032;-3.4757,-2.8019,.3731;.7343,-2.0469,.1944;-1.1791,-3.6196,.0519;4.1961,2.6565,1.4266;6.2966,-.0873,-1.127;6.3314,3.6549,2.0917;8.4145,.9214,-.4595;8.4592,2.7954,1.1564;1.1864,.8532,-2.7902;2.5434,1.931,-2.4025;2.4075,1.2364,-4.0207; 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 2701.7200630672 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 8.029e-06 Time for diagonalization 0.546 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 0.827 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:-6.1781,.2797,1.0854;1.6398,.2818,-.0163;-5.5297,-1.8583,.7258;-4.0412,-.1328,.8821;-1.7979,.0883,.751;3.0392,-.0823,-2.5563;2.7602,.8969,.4127;4.2553,-1.5036,-1.515;3.1806,-1.1388,-3.337;3.9068,-1.9759,-2.7078;-7.6137,.0327,1.1685;-7.9398,-.8562,2.3602;-8.181,1.4282,1.3903;-8.1458,-.5398,-.1378;-5.2907,-.6828,.8833;-2.8184,-.757,.6851;-.5616,-.3611,.5831;3.7933,.6037,-.2748;5.0833,1.2065,.1038;.5121,.6756,.7475;-2.6452,-2.119,.4312;3.7068,-.3165,-1.4232;-.2785,-1.6939,.3263;-1.3512,-2.5697,.2512;5.1177,2.2668,1.0157;6.2845,.7353,-.4252;6.3232,2.8315,1.3892;7.4917,1.3044,-.0438;7.517,2.3514,.8629;2.241,1.0522,-2.9637;-7.6065,-1.8836,2.2285;-9.0208,-.88,2.5015;-7.4983,-.4631,3.2774;-9.2666,1.3778,1.4719;-7.7985,1.8748,2.3099;-7.941,2.0942,.5597;-7.8234,-1.5632,-.3169;-7.8454,.0733,-.989;-9.2359,-.5418,-.1052;-3.9717,.8641,1.0361;.1458,1.6519,.4188;.7879,.7565,1.8032;-3.4757,-2.8019,.3731;.7343,-2.0469,.1944;-1.1791,-3.6196,.0519;4.1961,2.6565,1.4266;6.2966,-.0873,-1.127;6.3314,3.6549,2.0917;8.4145,.9214,-.4595;8.4592,2.7954,1.1564;1.1864,.8532,-2.7902;2.5434,1.931,-2.4025;2.4075,1.2364,-4.0207; 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 "1-OCTANOL" 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:-6.1781,.2797,1.0854;1.6398,.2818,-.0163;-5.5297,-1.8583,.7258;-4.0412,-.1328,.8821;-1.7979,.0883,.751;3.0392,-.0823,-2.5563;2.7602,.8969,.4127;4.2553,-1.5036,-1.515;3.1806,-1.1388,-3.337;3.9068,-1.9759,-2.7078;-7.6137,.0327,1.1685;-7.9398,-.8562,2.3602;-8.181,1.4282,1.3903;-8.1458,-.5398,-.1378;-5.2907,-.6828,.8833;-2.8184,-.757,.6851;-.5616,-.3611,.5831;3.7933,.6037,-.2748;5.0833,1.2065,.1038;.5121,.6756,.7475;-2.6452,-2.119,.4312;3.7068,-.3165,-1.4232;-.2785,-1.6939,.3263;-1.3512,-2.5697,.2512;5.1177,2.2668,1.0157;6.2844,.7353,-.4252;6.3232,2.8315,1.3892;7.4917,1.3044,-.0438;7.517,2.3514,.8629;2.241,1.0522,-2.9637;-7.6065,-1.8836,2.2285;-9.0208,-.88,2.5015;-7.4983,-.4631,3.2774;-9.2666,1.3778,1.4719;-7.7985,1.8748,2.3099;-7.941,2.0942,.5597;-7.8235,-1.5632,-.3169;-7.8454,.0733,-.989;-9.2359,-.5418,-.1052;-3.9717,.8641,1.0361;.1458,1.6519,.4188;.7879,.7565,1.8032;-3.4757,-2.8019,.3731;.7343,-2.0469,.1944;-1.1791,-3.6196,.0519;4.1961,2.6565,1.4266;6.2966,-.0873,-1.127;6.3314,3.6549,2.0917;8.4145,.9214,-.4595;8.4592,2.7954,1.1564;1.1864,.8532,-2.7902;2.5434,1.931,-2.4025;2.4075,1.2364,-4.0207; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3072 GEPOL Volume 2812.7027 GEPOL Surface-area 1589.3885 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.2s -1384.99974290 2701.72006307 -4086.71980597 -7252.66304100 3165.94323503 -0.03793638 -2764.22579913 1379.22605623 2.00418618 108.000025541536 108.000025541536 216.000051083072 -132.283915152160 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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28.1403 28.2123 28.2746 28.5077 28.5851 28.6900 28.8728 28.9739 29.0817 29.1179 29.1919 29.2478 29.5319 29.6932 29.8792 30.0095 30.0438 30.1318 30.3006 30.3639 30.5851 30.7526 30.7958 30.9264 31.0597 31.2067 31.3542 31.5393 31.5744 31.6703 31.7729 31.8773 32.0564 32.1566 32.3002 32.4674 32.4849 32.7697 32.8395 33.0827 33.1684 33.2267 33.3033 33.3366 33.5262 33.6333 33.8240 34.0283 34.1945 34.3542 34.3942 34.4952 34.6512 35.0319 35.0713 35.1622 35.2607 35.4032 35.5503 35.7850 35.9814 36.0095 36.1805 36.2362 36.4859 36.7571 36.8584 37.0698 37.0934 37.3075 37.3562 37.5161 37.6520 37.7187 37.8003 37.9288 38.1549 38.2419 38.3151 38.3761 38.5024 38.7843 38.8087 38.9275 39.2416 39.2882 39.3187 39.4193 39.4764 39.8104 39.9464 40.0744 40.1297 40.2132 40.2725 40.3596 40.4085 40.6559 40.8481 40.8750 41.0091 41.2154 41.3194 41.4888 41.5599 41.7400 41.8170 41.9701 42.0349 42.1595 42.3160 42.3984 42.4762 42.6484 42.7914 42.9100 42.9711 43.0677 43.1187 43.2428 43.4009 43.4684 43.5908 43.6548 43.7558 43.8453 44.0979 44.1693 44.3766 44.4087 44.4631 44.5838 44.7261 44.7676 44.9406 44.9573 45.1441 45.3421 45.4011 45.5077 45.5931 45.8724 45.9931 46.1412 46.1829 46.3090 46.4652 46.5346 46.7392 46.7790 46.8198 47.1033 47.2161 47.3028 47.4177 47.6532 47.8086 47.8302 47.8778 48.0119 48.3824 48.5272 48.9016 48.9910 49.0587 49.1396 49.2075 49.3162 49.3882 49.6129 49.6441 50.0530 50.3237 50.4227 50.6025 50.7612 51.0252 51.1174 51.3162 51.4983 51.7468 51.8654 52.0143 52.2241 52.4117 52.9722 53.0716 53.4143 53.6794 54.1534 54.4626 54.5960 54.7936 54.9237 55.2590 55.2900 55.6620 55.9620 56.1430 56.5298 56.7945 56.8646 57.0088 57.2676 57.3615 57.5959 57.6859 57.7814 57.8096 57.9660 58.0902 58.2346 58.4390 58.6378 58.7188 58.8542 59.2328 59.3237 59.4710 59.7150 60.0122 60.0557 60.2915 60.4594 60.7349 60.9645 61.0044 61.3728 61.5074 61.8136 62.0146 62.4715 62.7292 62.8751 63.2428 63.4342 63.5691 63.8608 64.1201 64.2487 64.4299 64.5551 64.7871 65.1708 65.3136 65.4168 65.7012 65.7577 65.8249 66.1756 66.2482 66.6611 66.8570 66.9342 67.3075 67.7378 67.9077 67.9627 68.0588 68.2396 68.3029 68.4471 68.6809 68.9564 69.2938 69.5908 69.7111 69.9866 70.3630 70.5827 70.8107 70.9533 71.0471 71.2714 71.3157 71.4472 71.7705 72.2633 72.4573 72.5392 72.8590 73.1077 73.2509 73.3352 73.5950 73.6484 74.2896 74.3104 74.4312 74.7163 74.8757 75.0243 75.1743 75.3773 75.4312 75.8300 76.0862 76.2624 76.2946 76.3337 76.6774 76.7812 77.0339 77.2828 77.3227 77.3732 77.4993 77.5899 77.7393 77.8981 77.9875 78.1581 78.5558 78.7334 78.8454 79.0169 79.0770 79.2012 79.2226 79.3927 79.4755 79.6457 79.7378 79.8694 79.9502 80.0302 80.2524 80.3761 80.4676 80.8497 80.9631 81.0221 81.1005 81.2298 81.4090 81.4882 81.5639 81.7923 81.9420 81.9988 82.1553 82.2962 82.4268 82.7732 82.7903 83.0125 83.1117 83.3221 83.4540 83.6123 83.6407 83.8340 83.9225 84.1145 84.2093 84.4497 84.5159 84.5370 84.6624 84.7507 84.9765 85.0159 85.1879 85.2111 85.2479 85.3623 85.4440 85.4964 85.7172 85.8335 86.0890 86.1010 86.1419 86.3511 86.3858 86.5825 86.6527 86.7790 86.9187 86.9988 87.2474 87.3558 87.5387 87.6611 87.6885 87.8724 88.1092 88.1470 88.3576 88.4149 88.5293 88.6186 88.6354 88.8124 88.9010 88.9981 89.0511 89.1388 89.3334 89.4254 89.5038 89.5818 89.8321 89.9197 90.1868 90.2234 90.3707 90.7045 90.7716 90.9040 91.1968 91.3180 91.4033 91.5467 91.6147 91.7978 91.8821 92.0172 92.0990 92.1832 92.2898 92.3569 92.4182 92.6510 92.6758 92.8196 93.0837 93.2106 93.2673 93.3193 93.4573 93.6031 93.6960 93.7557 94.0673 94.0977 94.1947 94.2719 94.3146 94.5230 94.6015 94.8277 94.9220 95.0451 95.1774 95.3043 95.4585 95.5064 95.6177 95.7433 95.9762 96.0758 96.3380 96.5131 96.6248 96.6660 96.8254 96.9005 97.0659 97.1549 97.2938 97.4391 97.4844 97.5746 97.8132 97.9159 98.0524 98.1952 98.3150 98.4423 98.5140 98.6407 98.7558 98.8684 98.9910 99.1108 99.2542 99.3885 99.7024 99.7771 99.8254 99.9945 100.0483 100.2833 100.6508 100.7282 100.8444 100.9864 101.2067 101.3881 101.5741 101.6541 101.7417 101.9738 102.2709 102.3406 102.5770 102.6394 102.6752 102.7884 102.9825 103.0924 103.3433 103.4621 103.7154 103.9139 103.9846 104.0666 104.0934 104.3442 104.7339 104.8732 104.9660 105.0302 105.0603 105.1382 105.3872 105.4991 105.5292 105.6297 105.7467 105.8332 106.1404 106.2445 106.3105 106.3737 106.4867 106.6072 106.7602 106.8716 107.2783 107.3607 107.6099 107.7260 107.7486 107.8308 108.0424 108.2101 108.3079 108.5288 108.6846 108.7251 109.0232 109.0816 109.2013 109.4184 109.4840 109.5018 109.6700 109.8895 110.2340 110.3371 110.5484 110.6543 110.7580 110.9523 110.9766 111.1852 111.3619 111.4325 111.5070 111.5182 111.8524 111.9118 112.0761 112.2447 112.4505 112.6465 112.7256 113.1425 113.2501 113.4128 113.5094 113.5613 113.8954 114.0390 114.2635 114.3546 114.6569 114.7068 114.7301 114.8175 115.0241 115.1792 115.2921 115.3648 115.4372 115.5282 115.8197 115.8372 115.9816 116.0353 116.2076 116.3013 116.3750 116.5132 116.7251 116.8160 116.9909 117.0665 117.1822 117.3539 117.6607 117.6767 117.8873 118.1005 118.1201 118.1366 118.2127 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