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:-3.0828,.306,.3533;1.2117,-.4463,1.2673;1.9709,.0899,-.5989;3.5307,-.1801,-.4191;1.9264,1.6741,-.7255;-3.5212,-.7127,1.3851;1.2755,-.5628,-1.7285;-1.2872,.5556,.5662;-.5414,-.7322,.8386;-3.0659,-.5594,-1.2442;-4.49,-.8668,-1.6643;4.0591,-1.5116,-.4085;2.5326,2.5585,.2203;-.9389,1.0685,-.3322;-1.1837,1.2471,1.4043;-.9545,-1.2359,1.7123;-.5783,-1.4285,.004;-2.567,.0953,-1.9618;-2.4803,-1.4745,-1.1409;-4.9982,-1.4895,-.928;-5.0746,.0422,-1.8105;-4.4833,-1.4126,-2.6077;3.7193,-2.0797,-1.2742;3.7783,-2.0377,.5044;5.1416,-1.4197,-.4463;2.2743,2.2909,1.2465;2.1463,3.5535,.0129;3.6165,2.5661,.1089; 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 1277.5647582142 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 1.752e-04 Time for diagonalization 0.141 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:-3.0828,.306,.3533;1.2117,-.4463,1.2673;1.9709,.0899,-.5989;3.5307,-.1801,-.4191;1.9264,1.6741,-.7255;-3.5212,-.7127,1.3851;1.2755,-.5628,-1.7285;-1.2872,.5556,.5662;-.5414,-.7322,.8386;-3.0659,-.5594,-1.2442;-4.49,-.8668,-1.6643;4.0591,-1.5116,-.4085;2.5326,2.5585,.2203;-.9389,1.0685,-.3322;-1.1837,1.2471,1.4043;-.9545,-1.2359,1.7123;-.5783,-1.4285,.004;-2.567,.0953,-1.9618;-2.4803,-1.4745,-1.1409;-4.9982,-1.4895,-.928;-5.0746,.0422,-1.8105;-4.4833,-1.4126,-2.6077;3.7193,-2.0797,-1.2742;3.7783,-2.0377,.5044;5.1416,-1.4197,-.4463;2.2743,2.2909,1.2465;2.1463,3.5535,.0129;3.6165,2.5661,.1089; 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:-3.0828,.306,.3533;1.2117,-.4463,1.2673;1.9709,.0899,-.5989;3.5307,-.1801,-.4191;1.9264,1.6741,-.7255;-3.5212,-.7127,1.3851;1.2755,-.5628,-1.7285;-1.2872,.5556,.5662;-.5414,-.7322,.8386;-3.0659,-.5594,-1.2442;-4.49,-.8668,-1.6643;4.0591,-1.5116,-.4085;2.5326,2.5585,.2203;-.9389,1.0685,-.3322;-1.1837,1.2471,1.4043;-.9545,-1.2359,1.7123;-.5783,-1.4285,.004;-2.567,.0953,-1.9618;-2.4803,-1.4745,-1.1409;-4.9982,-1.4895,-.928;-5.0746,.0422,-1.8105;-4.4833,-1.4126,-2.6077;3.7193,-2.0797,-1.2742;3.7783,-2.0377,.5044;5.1416,-1.4197,-.4463;2.2743,2.2909,1.2465;2.1463,3.5535,.0129;3.6165,2.5661,.1089; 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 1652 GEPOL Volume 1716.1249 GEPOL Surface-area 956.8769 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1676.50493796 1277.56475821 -2954.06969617 -4850.16876856 1896.09907239 -0.03486531 -3348.36159544 1671.85665748 2.00278031 64.999990949912 64.999990949912 129.999981899824 -105.489516058969 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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152.6947 152.7889 153.1234 153.4558 153.9294 154.4856 154.8325 155.4742 155.9374 156.2496 157.0699 157.2854 157.8625 159.0668 160.4077 162.2408 162.6716 165.3466 166.8019 167.4447 168.6692 170.2095 173.5680 175.2195 175.5328 176.5584 176.8572 177.6970 180.8520 182.2970 183.3299 183.4629 183.9241 184.4809 185.3360 186.6061 187.4871 187.7520 188.5896 188.9860 189.3559 189.9009 190.4025 190.6942 190.9563 191.4979 192.5629 192.7370 194.8416 196.3026 198.3183 198.5697 200.5543 202.8509 209.5920 214.1755 231.6085 237.6090 247.4660 252.2151 256.2237 260.3435 260.5412 263.7329 457.4423 528.3604 563.6604 632.9684 634.5985 636.9450 642.0864 642.5051 645.8010 1189.2172 1193.4419 1200.3985 1201.2819 -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 0.468591 -0.198622 0.830755 -0.346657 -0.341603 -0.679234 -0.610882 -0.150615 -0.100487 -0.143100 -0.259779 -0.111259 -0.106831 0.120614 0.137358 0.129639 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