Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O 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 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-1.233,-2.0782,.7812;-2.0267,-2.2757,-1.2909;.2736,2.2412,-.3106;1.1434,1.9912,.9214;-.673,1.1002,-.6726;1.9782,.7135,.8773;-1.6837,.7683,.4188;2.9625,.6433,-.2841;-2.6457,-.3538,.0242;3.8381,-.6001,-.238;-1.9531,-1.657,-.2568;-.3106,3.1524,-.1457;.911,2.4533,-1.1737;1.8119,2.8484,1.052;.5156,1.9711,1.8171;-1.2146,1.3685,-1.585;-.0887,.2099,-.9295;2.5348,.6317,1.8167;1.3214,-.1632,.8499;-2.2792,1.6575,.6424;-1.1778,.5046,1.3498;3.5957,1.5367,-.2764;2.4231,.6652,-1.2354;-3.2139,-.0743,-.8635;-3.366,-.5197,.8308;3.237,-1.511,-.2784;4.4289,-.6382,.6797;4.5354,-.6317,-1.0771;-.7941,-2.9148,.5633; 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 737 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 593 ENuc 648.8087015102 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 5.707e-05 Time for diagonalization 0.121 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.060 sec Total time needed 0.183 sec 8 8 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 1 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-1.233,-2.0782,.7812;-2.0267,-2.2757,-1.2909;.2736,2.2412,-.3106;1.1434,1.9912,.9214;-.673,1.1002,-.6726;1.9782,.7135,.8773;-1.6837,.7683,.4188;2.9625,.6433,-.2841;-2.6457,-.3538,.0242;3.8381,-.6001,-.238;-1.9531,-1.657,-.2568;-.3106,3.1524,-.1457;.911,2.4533,-1.1737;1.8119,2.8484,1.052;.5156,1.9711,1.8171;-1.2146,1.3685,-1.585;-.0887,.2099,-.9295;2.5348,.6317,1.8167;1.3214,-.1632,.8499;-2.2792,1.6575,.6424;-1.1778,.5046,1.3498;3.5957,1.5367,-.2764;2.4231,.6652,-1.2354;-3.2139,-.0743,-.8635;-3.366,-.5197,.8308;3.237,-1.511,-.2784;4.4289,-.6382,.6797;4.5354,-.6317,-1.0771;-.7941,-2.9148,.5633; 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" 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-1.233,-2.0782,.7812;-2.0267,-2.2757,-1.2909;.2736,2.2412,-.3106;1.1434,1.9912,.9214;-.673,1.1002,-.6726;1.9782,.7135,.8773;-1.6837,.7683,.4188;2.9625,.6433,-.2841;-2.6457,-.3538,.0242;3.8381,-.6001,-.238;-1.9531,-1.657,-.2568;-.3106,3.1524,-.1457;.911,2.4533,-1.1737;1.8119,2.8484,1.052;.5156,1.9711,1.8171;-1.2146,1.3685,-1.585;-.0887,.2099,-.9295;2.5348,.6317,1.8167;1.3214,-.1632,.8499;-2.2792,1.6575,.6424;-1.1778,.5046,1.3498;3.5957,1.5367,-.2764;2.4231,.6652,-1.2354;-3.2139,-.0743,-.8635;-3.366,-.5197,.8308;3.237,-1.511,-.2784;4.4289,-.6382,.6797;4.5354,-.6317,-1.0771;-.7941,-2.9148,.5633; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 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 1787 GEPOL Volume 1234.3561 GEPOL Surface-area 786.9361 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -504.35708519 648.80870151 -1153.16578670 -1970.44957757 817.28379086 -0.01732624 -1006.30131330 501.94422811 2.00480702 43.999905302743 43.999905302743 87.999810605486 -49.762172476182 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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109.4807 109.5635 109.6206 109.8101 110.3681 110.5319 110.5993 110.8687 111.0879 111.6160 111.7970 112.0233 112.2054 112.4641 112.6102 113.2247 113.3699 113.4949 113.7684 114.2208 114.4096 114.4438 114.6547 114.7007 115.0350 115.4882 115.8244 116.3464 116.4154 116.8111 116.9485 117.0541 117.2134 117.7865 117.9558 118.1942 118.4361 118.7709 119.0286 119.5786 119.8012 120.0036 120.3063 120.4026 120.8795 120.9516 121.2758 121.3663 121.6679 121.8404 122.4235 122.6726 122.7729 123.1102 123.2324 123.7345 124.1418 124.7445 125.1298 125.5679 126.2443 126.5211 126.7698 127.4995 127.6744 128.1091 128.4135 129.1017 129.5554 129.7626 130.2111 130.3725 130.8325 130.9027 131.1703 131.5815 132.2501 132.6432 132.9166 132.9811 134.1380 134.7912 134.9719 135.2296 135.4405 135.8389 136.0064 136.3891 136.7812 137.1169 137.4706 137.8174 137.8700 138.0122 138.5707 138.6721 138.7726 139.2343 139.4207 140.1211 140.7388 141.2430 142.1491 142.3085 142.8153 143.3399 144.1849 144.2495 145.2109 146.0522 146.5480 146.7738 147.5155 148.6020 148.9135 149.3140 149.4797 149.5945 149.8287 150.2478 150.5879 151.2411 152.3423 152.6573 152.7959 153.0008 153.3308 153.4904 153.7035 153.7507 153.8498 153.9828 154.6475 154.8918 155.2117 155.6450 155.7980 155.9861 156.0981 156.5927 157.1150 157.6130 157.9444 158.3559 158.5400 158.8047 158.9990 159.7375 160.1662 160.6585 160.8501 161.3158 162.1704 165.9105 167.1341 171.2706 175.2816 175.7426 178.2025 179.2853 179.8884 182.1424 184.4211 186.3726 189.5511 189.7093 192.5953 196.1672 200.8898 205.8597 207.4839 636.8881 637.1901 638.2358 640.4162 641.5589 642.6475 643.5459 644.5375 646.0725 1196.7897 1199.5358 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 O O 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 -0.297130 -0.449995 -0.165192 -0.154956 -0.120300 -0.116126 -0.141905 -0.090669 -0.122236 -0.277977 0.382828 0.076771 0.080941 0.075612 0.077299 0.083365 0.065168 0.075134 0.049750 0.084325 0.077952 0.059884 0.056578 0.081293 0.113595 0.077658 0.076917 0.089887 0.251528 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 O O 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 8.2971 8.4500 6.1652 6.1550 6.1203 6.1161 6.1419 6.0907 6.1222 6.2780 5.6172 0.9232 0.9191 0.9244 0.9227 0.9166 0.9348 0.9249 0.9502 0.9157 0.9220 0.9401 0.9434 0.9187 0.8864 0.9223 0.9231 0.9101 0.7485 8.0000 8.0000 6.0000 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 1.0000 1.0000 -0.2971 -0.4500 -0.1652 -0.1550 -0.1203 -0.1161 -0.1419 -0.0907 -0.1222 -0.2780 0.3828 0.0768 0.0809 0.0756 0.0773 0.0834 0.0652 0.0751 0.0498 0.0843 0.0780 0.0599 0.0566 0.0813 0.1136 0.0777 0.0769 0.0899 0.2515 2.1563 2.0395 3.9008 3.8906 3.8501 3.8619 3.8648 3.8581 3.8497 3.9473 4.2010 1.0098 1.0007 1.0087 1.0028 1.0115 1.0116 1.0094 1.0131 1.0129 1.0170 1.0079 1.0047 1.0275 1.0110 1.0007 1.0018 1.0037 0.9983 2.1563 2.0395 3.9008 3.8906 3.8501 3.8619 3.8648 3.8581 3.8497 3.9473 4.2010 1.0098 1.0007 1.0087 1.0028 1.0115 1.0116 1.0094 1.0131 1.0129 1.0170 1.0079 1.0047 1.0275 1.0110 1.0007 1.0018 1.0037 0.9983 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 1.2023 0.9320 1.9736 0.9258 0.9312 1.0093 1.0136 0.9336 1.0094 1.0123 0.9192 0.9991 1.0056 0.9325 1.0014 1.0039 0.9191 0.9953 1.0110 0.9376 1.0019 0.9992 0.9571 1.0108 0.9777 0.9956 0.9974 1.0006 0 10 0 28 1 10 2 3 2 4 2 11 2 12 3 5 3 13 3 14 4 6 4 15 4 16 5 7 5 17 5 18 6 8 6 19 6 20 7 9 7 21 7 22 8 10 8 23 8 24 9 25 9 26 9 27 -0.011327108 -504.368412298358 12.05389 -11.86952 0.18437 9.91665 -9.38314 0.53351 1.93998 -1.04712 0.89285 1.05632 2.68496