Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.0633,.5368,.6078;1.0253,-.3569,1.3846;1.5328,-.3825,-.6362;3.0354,.1456,-.5999;.7713,.8128,-1.356;-2.7221,.6233,1.9668;1.2683,-1.6687,-1.3129;-1.5187,-1.187,.4514;-.3972,-1.5072,1.4156;-3.386,.4699,-.6378;-2.8415,.5155,-2.053;4.0912,-.6975,-.1193;.862,2.171,-.9177;-2.3792,-1.8208,.6816;-1.2286,-1.3786,-.581;-.7495,-1.4593,2.4464;-.0398,-2.5204,1.2401;-3.9968,-.4159,-.4509;-3.9991,1.3493,-.4301;-3.6722,.5481,-2.7581;-2.2337,1.4042,-2.2235;-2.2424,-.3598,-2.3025;4.0343,-.8174,.9634;5.0272,-.2063,-.3731;4.0648,-1.6788,-.5935;.7128,2.2601,.1592;.0735,2.7202,-1.4258;1.8269,2.5994,-1.1876; 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 808 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 646 ENuc 1345.8709381336 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 1.941e-04 Time for diagonalization 0.142 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.217 sec 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.0633,.5368,.6078;1.0253,-.3569,1.3846;1.5328,-.3825,-.6362;3.0354,.1456,-.5999;.7713,.8128,-1.356;-2.7221,.6233,1.9668;1.2683,-1.6687,-1.3129;-1.5187,-1.187,.4514;-.3972,-1.5072,1.4156;-3.386,.4699,-.6378;-2.8415,.5155,-2.053;4.0912,-.6975,-.1193;.862,2.171,-.9177;-2.3792,-1.8208,.6816;-1.2286,-1.3786,-.581;-.7495,-1.4593,2.4464;-.0398,-2.5204,1.2401;-3.9968,-.4159,-.4509;-3.9991,1.3493,-.4301;-3.6722,.5481,-2.7581;-2.2337,1.4042,-2.2235;-2.2424,-.3598,-2.3025;4.0343,-.8174,.9634;5.0272,-.2063,-.3731;4.0648,-1.6788,-.5935;.7128,2.2601,.1592;.0735,2.7202,-1.4258;1.8269,2.5994,-1.1876; 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" 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.0633,.5368,.6078;1.0253,-.3569,1.3846;1.5328,-.3825,-.6362;3.0354,.1456,-.5999;.7713,.8128,-1.356;-2.7221,.6233,1.9668;1.2683,-1.6687,-1.3129;-1.5187,-1.187,.4514;-.3972,-1.5072,1.4156;-3.386,.4699,-.6378;-2.8415,.5155,-2.053;4.0912,-.6975,-.1193;.862,2.171,-.9177;-2.3792,-1.8208,.6816;-1.2286,-1.3786,-.581;-.7495,-1.4593,2.4464;-.0398,-2.5204,1.2401;-3.9968,-.4159,-.4509;-3.9991,1.3493,-.4301;-3.6722,.5481,-2.7581;-2.2337,1.4042,-2.2235;-2.2424,-.3598,-2.3025;4.0343,-.8174,.9634;5.0272,-.2063,-.3731;4.0648,-1.6788,-.5935;.7128,2.2601,.1592;.0735,2.7202,-1.4258;1.8269,2.5994,-1.1876; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.6280 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 1637 GEPOL Volume 1663.7951 GEPOL Surface-area 895.9337 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1676.50325385 1345.87093813 -3022.37419198 -4987.08034539 1964.70615341 -0.03576878 -3348.39411383 1671.89085998 2.00275879 65.000020576199 65.000020576199 130.000041152399 -105.498439689255 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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152.7912 153.0189 153.4928 153.5748 153.7575 154.7261 154.8644 155.4773 155.9538 156.3200 156.5132 157.8264 157.8769 158.8727 160.5828 162.3197 162.6216 165.4204 166.8925 167.6413 168.8496 170.1968 173.5539 175.3132 175.9271 176.5121 176.8121 178.0015 180.9058 182.4747 183.5367 183.8318 184.3007 185.1977 185.5658 186.6154 187.7110 188.0417 188.7468 188.9168 189.4191 190.2329 190.8241 191.0975 191.3219 191.5680 192.6761 193.1661 194.8747 196.3887 198.4356 199.0635 200.8747 203.2221 210.1129 214.4067 231.7925 237.6979 248.0170 253.8461 255.8185 259.8777 261.5215 265.3398 458.2775 530.1430 565.2920 633.6517 635.8188 637.7317 641.9659 643.3965 646.1880 1191.9767 1194.1504 1200.6797 1202.1995 -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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.503129 -0.196952 0.844682 -0.349972 -0.339085 -0.690689 -0.610560 -0.203635 -0.101731 -0.097715 -0.291730 -0.112814 -0.132276 0.137825 0.120728 0.136682 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