Orca 5.0.4 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1228,.3409,-.2267;-.6891,.0846,.4513;-2.7229,-1.1308,-.2514;-2.8698,1.1443,.9134;-2.135,1.0715,-1.5091;3.153,-1.6595,-.2032;3.9384,.4357,.1078;.4631,-.4045,-.1345;1.5982,.0246,.4208;2.9465,-.472,.063;.2914,-1.3408,-1.2763;5.3218,.0329,-.0359;3.726,1.8597,.2769;-3.9166,-1.4088,-.9998;-2.9847,.6696,2.2633;1.5276,.7513,1.222;-.318,-.8947,-2.0636;1.2465,-1.6045,-1.7156;-.2013,-2.2594,-.9548;5.4389,-1.0345,.1182;5.7086,.2856,-1.0247;5.9287,.5512,.7063;3.8593,2.1711,1.3149;4.4501,2.3994,-.3324;2.7371,2.1608,-.0566;-4.7637,-.8439,-.6117;-4.1139,-2.4703,-.8841;-3.7785,-1.182,-2.0559;-2.0263,.7318,2.7771;-3.3534,-.3551,2.2986;-3.6986,1.3193,2.7617; 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 913 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 700 ENuc 1228.8442424164 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 5.831e-05 Time for diagonalization 0.179 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.148 sec Total time needed 0.329 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1228,.3409,-.2267;-.6891,.0846,.4513;-2.7229,-1.1308,-.2514;-2.8698,1.1443,.9134;-2.135,1.0715,-1.5091;3.153,-1.6595,-.2032;3.9384,.4357,.1078;.4631,-.4045,-.1345;1.5982,.0246,.4208;2.9465,-.472,.063;.2914,-1.3408,-1.2763;5.3218,.0329,-.0359;3.726,1.8597,.2769;-3.9166,-1.4088,-.9997;-2.9847,.6696,2.2633;1.5276,.7513,1.222;-.318,-.8947,-2.0636;1.2465,-1.6045,-1.7156;-.2013,-2.2594,-.9548;5.4389,-1.0345,.1182;5.7086,.2856,-1.0247;5.9287,.5512,.7063;3.8593,2.1711,1.3149;4.4501,2.3994,-.3324;2.7371,2.1608,-.0566;-4.7637,-.8439,-.6117;-4.1139,-2.4703,-.8841;-3.7785,-1.182,-2.0559;-2.0263,.7318,2.7771;-3.3534,-.3551,2.2986;-3.6986,1.3193,2.7617; 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" 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.1228,.3409,-.2267;-.6891,.0846,.4513;-2.7229,-1.1308,-.2514;-2.8698,1.1443,.9134;-2.135,1.0715,-1.5091;3.153,-1.6595,-.2032;3.9384,.4357,.1078;.4631,-.4045,-.1345;1.5982,.0246,.4208;2.9465,-.472,.063;.2914,-1.3408,-1.2763;5.3218,.0329,-.0359;3.726,1.8597,.2769;-3.9166,-1.4088,-.9998;-2.9847,.6696,2.2633;1.5276,.7513,1.222;-.318,-.8947,-2.0636;1.2465,-1.6045,-1.7156;-.2013,-2.2594,-.9548;5.4389,-1.0345,.1182;5.7086,.2856,-1.0247;5.9287,.5512,.7063;3.8593,2.1711,1.3149;4.4501,2.3994,-.3324;2.7371,2.1608,-.0566;-4.7637,-.8439,-.6117;-4.1139,-2.4703,-.8841;-3.7785,-1.182,-2.0559;-2.0263,.7318,2.7771;-3.3534,-.3551,2.2986;-3.6986,1.3193,2.7617; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 2.1200 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 1934 GEPOL Volume 1500.6395 GEPOL Surface-area 941.5912 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1086.92958617 1228.84424242 -2315.77382859 -3932.98487673 1617.21104814 -0.04572698 -2169.79707913 1082.86749295 2.00375124 63.000027444956 63.000027444956 126.000054889911 -86.056432418639 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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116.1002 116.4683 116.5653 116.7505 117.0042 117.4012 117.6182 117.7524 118.0465 118.2621 118.4167 118.6337 118.7821 118.9891 119.4641 119.7613 119.8983 120.9026 121.4447 121.9312 122.4553 122.9144 124.2127 124.5303 124.7814 125.3502 125.8248 126.0354 126.1526 126.4468 126.5435 126.9329 127.2073 127.6006 127.8112 128.8414 130.0180 130.7332 131.0598 131.6230 132.3293 132.5466 132.8199 132.9038 133.4196 134.4763 135.7776 136.0775 136.4809 136.9406 136.9713 137.1314 137.5368 137.9372 138.0966 138.4558 138.8310 139.2222 139.2750 139.7520 139.8487 140.3896 140.5388 141.0429 141.3124 141.3620 141.4853 141.8382 142.3657 142.5409 142.5776 143.1445 143.4154 143.5773 143.7572 143.9455 144.1370 144.2125 144.8297 145.0793 145.1831 145.4676 145.8202 146.0848 146.3020 146.5236 146.7512 146.8619 146.8819 147.4134 147.6722 147.8500 147.8833 148.2008 148.6978 148.8481 149.4378 149.6502 149.7354 149.8886 150.5038 150.7028 150.7647 150.8564 151.2146 151.2701 152.1020 152.2885 152.4045 152.6991 153.0626 153.1009 153.4795 153.8359 154.5569 154.8598 155.1772 155.3499 155.5795 155.7409 155.8435 156.4256 156.6184 156.9858 157.6246 158.1658 159.2177 159.2474 159.9003 161.5860 162.3264 162.7304 163.4644 163.9264 164.4288 165.2893 167.3252 167.8977 168.5447 169.3035 170.0315 170.9469 171.6007 174.9843 175.5365 176.2442 177.1855 178.1397 178.6412 179.3714 181.2959 181.9412 182.5156 182.8416 183.7101 185.0974 185.4215 186.5397 189.0170 189.3238 189.7232 190.6971 190.9940 191.7895 191.8444 192.7296 195.4925 196.8761 197.4054 198.9401 200.0784 201.1451 201.7176 204.2253 230.3429 232.9671 238.7639 469.9715 620.4587 639.0271 641.5317 642.0415 642.4348 646.9679 647.3264 648.4576 901.4756 1194.3903 1198.5335 1200.7862 1202.1999 1206.5683 -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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.927599 -0.310118 -0.342314 -0.355131 -0.637777 -0.591926 -0.110835 0.225008 -0.288011 0.380385 -0.247425 -0.171616 -0.181165 -0.111195 -0.104962 0.153726 0.109088 0.099858 0.122532 0.099880 0.115228 0.114156 0.119271 0.111619 0.121019 0.130564 0.129343 0.121604 0.122097 0.121067 0.128431 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 14.0724 8.3101 8.3423 8.3551 8.6378 8.5919 7.1108 5.7750 6.2880 5.6196 6.2474 6.1716 6.1812 6.1112 6.1050 0.8463 0.8909 0.9001 0.8775 0.9001 0.8848 0.8858 0.8807 0.8884 0.8790 0.8694 0.8707 0.8784 0.8779 0.8789 0.8716 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 0.9276 -0.3101 -0.3423 -0.3551 -0.6378 -0.5919 -0.1108 0.2250 -0.2880 0.3804 -0.2474 -0.1716 -0.1812 -0.1112 -0.1050 0.1537 0.1091 0.0999 0.1225 0.0999 0.1152 0.1142 0.1193 0.1116 0.1210 0.1306 0.1293 0.1216 0.1221 0.1211 0.1284 5.5936 2.1400 2.0558 2.1135 1.9588 1.8954 3.1711 3.7663 3.8341 4.1388 3.9255 3.8849 3.8933 3.8207 3.8314 1.0063 1.0167 1.0285 0.9995 1.0220 0.9875 0.9900 0.9860 0.9910 0.9908 0.9876 0.9902 0.9973 0.9912 0.9915 0.9896 5.5936 2.1400 2.0558 2.1135 1.9588 1.8954 3.1711 3.7663 3.8341 4.1388 3.9255 3.8849 3.8933 3.8207 3.8314 1.0063 1.0167 1.0285 0.9995 1.0220 0.9875 0.9900 0.9860 0.9910 0.9908 0.9876 0.9902 0.9973 0.9912 0.9915 0.9896 -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 1.1185 1.1660 1.2521 1.9032 0.9690 0.8521 0.8528 1.7438 1.3405 0.9063 0.9199 1.7821 0.9557 1.0189 0.9697 0.9665 0.9870 0.9777 0.9820 0.9793 0.9786 0.9805 0.9794 0.9762 0.9745 0.9759 0.9787 0.9794 0.9746 0.9763 0 1 0 2 0 3 0 4 1 7 2 13 3 14 5 9 6 9 6 11 6 12 7 8 7 10 8 9 8 15 10 16 10 17 10 18 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 14 28 14 29 14 30 -0.012332788 -1086.941918962139 9.74933 -10.23770 -0.48837 -0.33112 0.89115 0.56003 1.99871 -0.42016 1.57855 1.74470 4.43466