Orca 4.2.1 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 31 32 S O N 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 1 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.6405,.0263,1.0584;-1.3813,.9554,-2.3616;-1.9695,-.1986,-.4787;1.929,-2.0353,.8828;.447,-1.7135,.7045;2.9002,-1.0681,.2073;-.009,-1.7105,-.7484;2.7355,.3845,.6408;-1.5065,-1.5031,-.9252;3.7913,1.3283,.0691;5.1958,1.0909,.6063;-1.8549,.9428,-1.2313;-2.379,2.0609,-.4616;-2.8198,1.7027,.7546;2.1212,-3.0464,.5098;2.15,-2.064,1.9544;.2247,-.75,1.1716;-.1371,-2.4545,1.2605;2.8024,-1.1313,-.8815;3.9156,-1.4077,.4295;.2397,-2.6704,-1.2114;.5226,-.9482,-1.3236;2.7525,.4448,1.7354;1.7489,.7467,.3366;-2.0669,-2.2683,-.3846;-1.7822,-1.6036,-1.9754;3.7969,1.2483,-1.0228;3.4992,2.3584,.2913;5.2225,1.1789,1.6949;5.5779,.1018,.3487;5.9008,1.8201,.2034;-2.4016,3.0676,-.8511;-3.251,2.3361,1.5163; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1025.9049857908 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 5.905e-05 Time for diagonalization 0.163 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.109 sec Total time needed 0.274 sec 16 8 7 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.6405,.0263,1.0584;-1.3813,.9554,-2.3616;-1.9695,-.1986,-.4787;1.929,-2.0353,.8828;.447,-1.7135,.7045;2.9001,-1.0681,.2073;-.009,-1.7105,-.7484;2.7355,.3845,.6408;-1.5065,-1.5031,-.9252;3.7913,1.3283,.0691;5.1958,1.0909,.6063;-1.8549,.9428,-1.2313;-2.379,2.0609,-.4616;-2.8198,1.7027,.7546;2.1212,-3.0464,.5098;2.15,-2.064,1.9544;.2247,-.75,1.1716;-.1371,-2.4545,1.2605;2.8024,-1.1313,-.8815;3.9156,-1.4077,.4295;.2397,-2.6704,-1.2114;.5226,-.9482,-1.3236;2.7525,.4448,1.7354;1.7489,.7467,.3366;-2.0669,-2.2683,-.3846;-1.7822,-1.6036,-1.9754;3.7969,1.2483,-1.0228;3.4992,2.3584,.2913;5.2225,1.1789,1.6949;5.5779,.1018,.3487;5.9008,1.8201,.2034;-2.4016,3.0676,-.8511;-3.251,2.3361,1.5163; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.6405,.0263,1.0584;-1.3813,.9554,-2.3616;-1.9695,-.1986,-.4787;1.929,-2.0353,.8828;.447,-1.7135,.7045;2.9002,-1.0681,.2073;-.009,-1.7105,-.7484;2.7355,.3845,.6408;-1.5065,-1.5031,-.9252;3.7913,1.3283,.0691;5.1958,1.0909,.6063;-1.8549,.9428,-1.2313;-2.379,2.0609,-.4616;-2.8198,1.7027,.7546;2.1212,-3.0464,.5098;2.15,-2.064,1.9544;.2247,-.75,1.1716;-.1371,-2.4545,1.2605;2.8024,-1.1313,-.8815;3.9156,-1.4077,.4295;.2397,-2.6704,-1.2114;.5226,-.9482,-1.3236;2.7525,.4448,1.7354;1.7489,.7467,.3366;-2.0669,-2.2683,-.3846;-1.7822,-1.6036,-1.9754;3.7969,1.2483,-1.0228;3.4992,2.3584,.2913;5.2225,1.1789,1.6949;5.5779,.1018,.3487;5.9008,1.8201,.2034;-2.4016,3.0676,-.8511;-3.251,2.3361,1.5163; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 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! ( 0.3s) GEPOL surface points 1348 GEPOL Volume 1759.0027 GEPOL Surface-area 925.5889 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -958.86280706 1025.90498579 -1984.76779285 -3346.39636736 1361.62857450 -0.02057015 -1914.37177046 955.50896340 2.00351001 58.000030394361 58.000030394361 116.000060788721 -75.345710274730 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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138.1503 138.5390 138.9550 139.2316 139.4513 139.7255 139.9650 140.3627 140.8968 141.2495 141.3638 141.4203 141.6097 142.0477 142.5973 142.8692 143.4958 144.2463 144.7639 144.9137 145.3855 145.9634 146.1329 146.5881 147.4244 147.5472 147.8189 148.2814 148.7014 148.9669 149.1663 149.6649 149.9502 150.6474 150.9191 151.2910 151.7654 151.9358 152.2751 152.7624 152.7822 153.1001 153.5184 153.6068 153.9318 154.4020 154.5688 154.7974 154.9979 155.1569 155.2843 155.3575 155.9799 156.6014 156.7253 156.9950 157.4362 157.7650 158.1264 158.9219 159.1472 159.3706 159.7749 160.2742 160.4288 160.9661 161.3121 161.4894 162.1622 162.5175 165.0299 167.3700 171.0510 177.1140 177.2066 182.5694 186.6050 187.1136 188.8154 189.0978 190.0658 193.6442 195.8285 197.9184 206.9859 244.7366 259.6322 260.6000 552.9642 617.8280 636.6868 637.1872 638.6810 639.7868 640.9310 642.5918 642.9757 643.2256 643.8828 646.4562 895.6677 1199.5930 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 31 32 S O N 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 0.116584 -0.550791 -0.065408 -0.172544 -0.141327 -0.139854 -0.095566 -0.114275 -0.107168 -0.111214 -0.272836 0.313395 -0.270917 -0.059762 0.076221 0.076645 0.061248 0.089915 0.069601 0.080895 0.082449 0.071706 0.065833 0.064848 0.117777 0.112489 0.055375 0.069502 0.078558 0.075703 0.091423 0.158363 0.173134 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 S O N 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 15.8834 8.5508 7.0654 6.1725 6.1413 6.1399 6.0956 6.1143 6.1072 6.1112 6.2728 5.6866 6.2709 6.0598 0.9238 0.9234 0.9388 0.9101 0.9304 0.9191 0.9176 0.9283 0.9342 0.9352 0.8822 0.8875 0.9446 0.9305 0.9214 0.9243 0.9086 0.8416 0.8269 16.0000 8.0000 7.0000 6.0000 6.0000 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 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