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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C 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 H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s21;s22;s22;s22;/rC:.0668,.6956,-.9059;.6404,2.8592,-.9526;-4.1436,-1.0957,-1.6734;3.0267,.1946,-1.5957;2.7256,-.116,-.1615;2.3475,1.2443,-.7323;4.4404,.5198,-2.0184;2.2626,-.5418,-2.67;3.7662,-.1947,.8804;.9494,1.6926,-.8786;3.7154,-.9113,2.0087;-1.3333,.9693,-.9959;4.8675,-.9004,2.9687;2.5654,-1.7758,2.4297;-2.0126,.0045,-1.9508;-1.9849,.7164,.3378;-3.0625,-.0924,.2319;-3.2178,-.4867,-1.1838;-1.4278,1.3619,1.5509;-3.9385,-.4941,1.3218;-4.9308,-1.3892,1.2715;-5.7716,-1.7508,2.4466;1.8861,-.7884,-.0292;2.9937,2.0685,-.4503;4.437,1.0431,-2.9766;4.967,1.1555,-1.3076;5.0247,-.3941,-2.145;1.2993,-.9204,-2.3363;2.0934,.0959,-3.5403;2.8468,-1.4013,-3.0054;4.6598,.3978,.7083;-1.4924,2.0071,-1.2981;4.5648,-.5086,3.9436;5.2408,-1.9128,3.1469;5.7,-.2961,2.608;2.2722,-1.5468,3.4576;1.679,-1.6697,1.8063;2.8509,-2.8317,2.422;-1.3696,-.8532,-2.1667;-2.2971,.4517,-2.903;-.4544,.9316,1.8016;-2.0677,1.2532,2.4237;-1.2645,2.4279,1.3794;-3.7441,-.0173,2.2783;-5.1635,-1.9005,.3458;-5.4768,-1.2125,3.3478;-6.8259,-1.5375,2.2529;-5.7114,-2.822,2.6547; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 1046 ENuc 1801.9548820838 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 1.781e-05 Time for diagonalization 0.359 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.252 sec Total time needed 0.621 sec 8 8 8 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s21;s22;s22;s22;/rC:.0668,.6956,-.9059;.6404,2.8592,-.9526;-4.1436,-1.0957,-1.6734;3.0267,.1946,-1.5957;2.7256,-.116,-.1615;2.3475,1.2443,-.7323;4.4404,.5198,-2.0184;2.2626,-.5418,-2.67;3.7662,-.1947,.8804;.9494,1.6926,-.8786;3.7154,-.9113,2.0087;-1.3333,.9693,-.9959;4.8675,-.9004,2.9687;2.5654,-1.7758,2.4297;-2.0126,.0045,-1.9508;-1.9849,.7164,.3378;-3.0625,-.0924,.2319;-3.2178,-.4867,-1.1838;-1.4278,1.3619,1.5509;-3.9385,-.4941,1.3218;-4.9308,-1.3892,1.2715;-5.7716,-1.7508,2.4466;1.8861,-.7884,-.0292;2.9937,2.0685,-.4503;4.437,1.0431,-2.9766;4.967,1.1555,-1.3076;5.0247,-.3941,-2.145;1.2993,-.9204,-2.3363;2.0934,.0959,-3.5403;2.8468,-1.4013,-3.0054;4.6598,.3978,.7083;-1.4924,2.0071,-1.2981;4.5648,-.5086,3.9436;5.2408,-1.9128,3.1469;5.7,-.2961,2.608;2.2722,-1.5467,3.4576;1.679,-1.6697,1.8063;2.8509,-2.8317,2.422;-1.3696,-.8532,-2.1667;-2.2971,.4517,-2.903;-.4544,.9316,1.8016;-2.0677,1.2532,2.4237;-1.2645,2.4279,1.3794;-3.7441,-.0173,2.2783;-5.1635,-1.9005,.3459;-5.4768,-1.2125,3.3478;-6.8259,-1.5375,2.2529;-5.7114,-2.822,2.6547; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:48nOO1O1CCCCCC3C3C3CCCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;s19;s19;s20;s21;s22;s22;s22;/rC:.0668,.6956,-.9059;.6404,2.8592,-.9526;-4.1436,-1.0957,-1.6734;3.0267,.1946,-1.5957;2.7256,-.116,-.1615;2.3475,1.2443,-.7323;4.4404,.5198,-2.0184;2.2626,-.5418,-2.67;3.7662,-.1947,.8804;.9494,1.6926,-.8786;3.7154,-.9113,2.0087;-1.3333,.9693,-.9959;4.8675,-.9004,2.9687;2.5654,-1.7758,2.4297;-2.0126,.0045,-1.9508;-1.9849,.7164,.3378;-3.0625,-.0924,.2319;-3.2178,-.4867,-1.1838;-1.4278,1.3619,1.5509;-3.9385,-.4941,1.3218;-4.9308,-1.3892,1.2715;-5.7716,-1.7508,2.4466;1.8861,-.7884,-.0292;2.9937,2.0685,-.4503;4.437,1.0431,-2.9766;4.967,1.1555,-1.3076;5.0247,-.3941,-2.145;1.2993,-.9204,-2.3363;2.0934,.0959,-3.5403;2.8468,-1.4013,-3.0054;4.6598,.3978,.7083;-1.4924,2.0071,-1.2981;4.5648,-.5086,3.9436;5.2408,-1.9128,3.1469;5.7,-.2961,2.608;2.2722,-1.5468,3.4576;1.679,-1.6697,1.8063;2.8509,-2.8317,2.422;-1.3696,-.8532,-2.1667;-2.2971,.4517,-2.903;-.4544,.9316,1.8016;-2.0677,1.2532,2.4237;-1.2645,2.4279,1.3794;-3.7441,-.0173,2.2783;-5.1635,-1.9005,.3458;-5.4768,-1.2125,3.3478;-6.8259,-1.5375,2.2529;-5.7114,-2.822,2.6547; 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 2882 GEPOL Volume 2242.5645 GEPOL Surface-area 1334.9009 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -965.43425135 1801.95488208 -2767.38913344 -4889.82209786 2122.43296443 -0.02829564 -1926.41770763 960.98345628 2.00463150 82.000307703445 82.000307703445 164.000615406889 -95.142659344750 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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29.0386 29.2018 29.2542 29.4234 29.5471 29.5993 29.7035 29.7819 29.9682 29.9978 30.0653 30.1897 30.4823 30.5487 30.6289 30.8535 31.0653 31.1931 31.3255 31.4256 31.5705 31.6252 31.9479 31.9735 32.1523 32.3075 32.4003 32.5870 32.7718 32.9422 32.9973 33.2642 33.2868 33.3045 33.5167 33.6377 33.7067 33.7971 33.9541 34.1324 34.3830 34.5219 34.6170 34.8107 34.9822 35.1886 35.2939 35.3670 35.4556 35.8286 35.9038 36.1055 36.2978 36.3595 36.5017 36.7554 37.0220 37.1859 37.2744 37.3829 37.5744 37.6657 37.8358 38.0796 38.0978 38.3530 38.4274 38.6562 38.9350 39.0364 39.0762 39.2202 39.3590 39.4536 39.5275 39.8084 40.0674 40.1452 40.2520 40.7207 40.8056 40.8719 41.0398 41.1209 41.2839 41.4345 41.5401 41.6511 41.7348 41.8861 42.0305 42.1492 42.3477 42.3691 42.4414 42.5136 42.6345 42.6807 42.8209 42.8574 42.9534 43.0432 43.2178 43.3059 43.4305 43.5183 43.6400 43.8740 43.9598 44.0862 44.1862 44.2912 44.4143 44.5422 44.7515 44.8776 44.9253 45.1334 45.3655 45.4644 45.5524 45.8280 45.9068 46.1133 46.2932 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77.0658 77.3526 77.4704 77.6660 77.8880 78.0338 78.1857 78.4163 78.4806 78.6746 78.7740 78.9310 79.0993 79.1484 79.3293 79.3987 79.5077 79.6026 79.7692 80.0908 80.2010 80.2511 80.3932 80.5788 80.8679 80.9816 81.0383 81.2073 81.3540 81.4621 81.6173 81.8685 81.9631 82.0394 82.2398 82.3924 82.4829 82.5418 82.6962 82.8257 83.0036 83.1241 83.1923 83.3271 83.4705 83.5567 83.5802 83.8184 83.9569 84.0745 84.2456 84.3895 84.5618 84.6619 84.9960 85.0843 85.1735 85.3488 85.4257 85.6039 85.7438 85.8871 86.0583 86.1910 86.2985 86.3252 86.4685 86.5188 86.7480 86.8521 86.9822 87.1032 87.1685 87.3402 87.5302 87.6770 87.7637 87.9722 88.2150 88.3031 88.5136 88.6214 88.7257 88.9177 88.9647 89.2356 89.3608 89.5080 89.7786 89.9113 89.9674 90.1595 90.3810 90.4588 90.7726 90.8789 91.0308 91.0900 91.3323 91.5669 91.7570 91.8616 92.0278 92.1832 92.4415 92.5262 92.6400 92.7686 92.9623 93.1380 93.3252 93.4641 93.5185 93.5648 93.8281 93.8884 93.9495 94.1878 94.2359 94.3569 94.4322 94.7013 94.9453 94.9955 95.2115 95.3255 95.4906 95.6788 95.8260 96.1529 96.3427 96.5995 96.7085 96.8250 96.9002 97.1437 97.2278 97.3439 97.4075 97.5056 97.7963 97.9053 98.1224 98.3491 98.3970 98.5117 98.6571 98.7589 98.8950 99.0287 99.1836 99.2288 99.5174 99.6103 99.6792 99.9233 100.0459 100.1617 100.2974 100.3391 100.5074 100.5829 100.7987 100.9888 101.0919 101.2707 101.4091 101.5609 101.6358 101.9388 102.0273 102.1570 102.2961 102.3671 102.5153 102.5956 102.7341 103.1804 103.3415 103.4758 103.7718 103.9294 104.1983 104.3847 104.4462 104.8912 104.9799 105.4135 105.5956 105.7464 105.9526 106.0992 106.1551 106.3230 106.8554 106.9259 107.0085 107.1563 107.3349 107.4212 107.6422 107.8740 108.0455 108.3621 108.4315 108.6671 108.8013 109.0106 109.1325 109.2135 109.3534 109.3674 109.5291 109.6140 109.8760 109.9461 110.0599 110.2500 110.3392 110.4386 110.6381 110.7415 110.9552 111.0202 111.2224 111.2885 111.4189 111.6049 111.8478 112.0302 112.0806 112.2250 112.3146 112.4969 112.6163 112.6256 112.8718 113.0453 113.2122 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