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:-1.7472,1.2549,-1.2472;-3.4678,-1.2376,.993;-2.1884,-.2661,-.6441;1.823,-1.4977,.7735;.3161,-1.508,.5277;2.5056,-.1887,.3912;-.0677,-1.5177,-.9459;3.9908,-.1647,.7298;-1.5703,-1.4648,-1.1837;4.671,1.148,.3619;6.1521,1.1692,.7081;-3.0557,-.236,.4207;-3.3783,1.1536,.7141;-2.7482,2.0238,-.0888;2.2908,-2.329,.2341;2.0036,-1.6901,1.8357;-.1247,-.6383,1.0262;-.1238,-2.3865,1.0093;2.0034,.6385,.9057;2.383,.0044,-.6792;.3025,-2.4327,-1.4169;.4149,-.6937,-1.4802;4.4956,-.9905,.2158;4.1222,-.3516,1.8016;-2.0654,-2.3075,-.7014;-1.7924,-1.5333,-2.2506;4.5448,1.3343,-.7093;4.1654,1.9734,.8731;6.6949,.3788,.1852;6.615,2.1189,.4345;6.3133,1.0237,1.7784;-4.0543,1.4308,1.5089;-2.8136,3.1022,-.0771; 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 1000.3586225127 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 4.370e-05 Time for diagonalization 0.170 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.093 sec Total time needed 0.265 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:-1.7472,1.2549,-1.2472;-3.4678,-1.2376,.993;-2.1884,-.2661,-.6441;1.823,-1.4977,.7735;.3161,-1.508,.5277;2.5056,-.1887,.3912;-.0677,-1.5177,-.9459;3.9908,-.1647,.7298;-1.5703,-1.4648,-1.1837;4.671,1.148,.362;6.1521,1.1692,.7081;-3.0557,-.236,.4207;-3.3783,1.1536,.7141;-2.7482,2.0238,-.0888;2.2908,-2.329,.2341;2.0036,-1.6901,1.8357;-.1247,-.6383,1.0262;-.1238,-2.3865,1.0093;2.0034,.6385,.9057;2.383,.0044,-.6792;.3025,-2.4327,-1.4169;.4149,-.6937,-1.4802;4.4956,-.9905,.2158;4.1222,-.3516,1.8016;-2.0654,-2.3075,-.7014;-1.7924,-1.5333,-2.2506;4.5448,1.3343,-.7093;4.1654,1.9734,.8731;6.6949,.3788,.1852;6.615,2.1189,.4345;6.3133,1.0237,1.7784;-4.0543,1.4308,1.5089;-2.8136,3.1022,-.0771; 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:-1.7472,1.2549,-1.2472;-3.4678,-1.2376,.993;-2.1884,-.2661,-.6441;1.823,-1.4977,.7735;.3161,-1.508,.5277;2.5056,-.1887,.3912;-.0677,-1.5177,-.9459;3.9908,-.1647,.7298;-1.5703,-1.4648,-1.1837;4.671,1.148,.3619;6.1521,1.1692,.7081;-3.0557,-.236,.4207;-3.3783,1.1536,.7141;-2.7482,2.0238,-.0888;2.2908,-2.329,.2341;2.0036,-1.6901,1.8357;-.1247,-.6383,1.0262;-.1238,-2.3865,1.0093;2.0034,.6385,.9057;2.383,.0044,-.6792;.3025,-2.4327,-1.4169;.4149,-.6937,-1.4802;4.4956,-.9905,.2158;4.1222,-.3516,1.8016;-2.0654,-2.3075,-.7014;-1.7924,-1.5333,-2.2506;4.5448,1.3343,-.7093;4.1654,1.9734,.8731;6.6949,.3788,.1852;6.615,2.1189,.4345;6.3133,1.0237,1.7784;-4.0543,1.4308,1.5089;-2.8136,3.1022,-.0771; 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! ( 0.2s) GEPOL surface points 1242 GEPOL Volume 1750.5921 GEPOL Surface-area 942.8491 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -958.86562398 1000.35862251 -1959.22424649 -3295.09183299 1335.86758650 -0.02081868 -1914.37668910 955.51106512 2.00351075 57.999859050220 57.999859050220 115.999718100439 -75.343785910546 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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79.0469 79.4121 79.7007 79.7472 79.9426 80.2991 80.5844 80.7706 80.9396 81.1105 81.2756 81.6329 81.9682 82.1938 82.2673 82.3637 82.8197 83.0006 83.2623 83.4563 83.7203 84.3373 84.5552 84.7315 85.0497 85.2935 85.4404 85.5085 86.1864 86.3305 86.4942 86.6356 86.7509 86.9597 87.1495 87.4111 87.5246 87.6430 87.8126 87.8517 88.2634 88.5275 88.6172 88.7089 88.9975 89.1425 89.1962 89.4928 89.6655 89.7923 89.8894 89.9603 90.1746 90.3453 90.4218 90.6207 90.7289 90.7951 91.0751 91.2505 91.3639 91.5057 91.7018 91.9500 92.3544 92.4371 92.5753 92.9089 93.0792 93.3023 93.4826 93.6508 94.1146 94.3621 94.6758 94.9119 95.3637 95.8526 96.0169 96.0752 96.4838 97.3071 97.4684 97.6727 97.7098 97.8995 98.4782 98.5996 99.1303 99.3880 99.8200 99.9282 100.2183 100.5007 100.5744 100.9023 101.1057 101.4129 101.4981 102.0264 102.0543 102.2707 102.8267 102.9716 103.0896 103.2406 103.7019 104.0954 104.3627 104.6528 104.8469 104.9819 105.0957 105.2950 105.8058 105.8284 106.7161 106.9461 107.1980 107.2436 107.4617 107.7698 108.1280 108.3756 108.4020 108.5980 109.1004 109.2091 109.3101 109.5092 109.5673 109.7237 110.0010 110.1532 110.3649 110.7247 110.9428 111.0966 111.2079 111.8912 112.2272 112.3749 112.5276 113.0459 113.1614 113.2704 113.3899 113.4867 113.7332 114.0805 114.1773 114.3467 114.4976 114.7162 114.8290 115.0016 115.2600 115.5798 115.6016 115.9122 115.9984 116.2868 116.6702 116.9222 116.9928 117.2173 117.6704 117.7373 118.0377 118.4398 118.6130 118.7124 118.9559 119.1243 119.5853 119.7206 120.1544 120.4318 120.5413 120.7986 120.9783 121.2796 121.4534 121.7238 121.8824 122.1972 122.3323 122.6740 122.8056 123.1811 123.5212 123.6791 123.8888 124.4167 124.7313 125.1426 125.5639 126.2931 126.8498 127.0536 127.3876 127.5389 127.9725 128.3752 128.9512 129.4641 129.5039 130.0909 130.2653 130.5777 130.7348 130.8902 131.5868 131.7729 132.2758 132.5629 133.0782 133.4736 133.7884 134.0612 134.6647 134.7444 135.4761 135.7404 136.0434 136.1644 136.5664 136.7406 137.0838 137.2933 137.5933 137.9652 138.0071 138.2298 138.6771 139.0771 139.6153 139.9375 140.2198 140.6522 140.8803 141.0590 141.2516 141.3990 141.6321 142.3551 142.6373 142.9259 143.3434 144.4093 145.2468 145.3990 145.5772 146.0133 146.3044 146.5722 147.3217 147.4662 147.6883 148.3314 148.8140 148.8956 149.2070 149.4869 150.0414 150.1380 151.1288 151.3652 151.9312 152.0145 152.0891 152.7285 152.9941 153.2404 153.5716 153.6410 153.9919 154.1820 154.4698 154.7542 154.9492 155.0081 155.1842 155.5824 155.7048 156.5346 156.7715 157.2496 157.6606 157.9709 158.4145 158.5796 158.8420 159.0804 159.6338 160.0847 160.2834 160.5339 161.0639 161.1610 162.2906 162.6186 165.0291 167.5843 170.9908 176.9493 177.2859 182.4261 186.5959 187.4032 188.7525 189.1380 190.0748 193.5775 195.7416 197.9070 207.1600 244.9387 260.2357 260.5212 552.8638 617.8470 636.3498 636.9876 638.5593 639.2801 639.9705 640.8846 641.3611 643.0398 643.7409 646.0090 895.9061 1199.5327 -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 0.114751 -0.546567 -0.076008 -0.130666 -0.119016 -0.098442 -0.128459 -0.118369 -0.092980 -0.073147 -0.283441 0.305348 -0.262719 -0.065979 0.062353 0.073353 0.062790 0.085456 0.053679 0.055178 0.083195 0.071321 0.056341 0.056016 0.102677 0.129683 0.053513 0.053609 0.078156 0.089944 0.077762 0.158729 0.171938 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 15.8852 8.5466 7.0760 6.1307 6.1190 6.0984 6.1285 6.1184 6.0930 6.0731 6.2834 5.6947 6.2627 6.0660 0.9376 0.9266 0.9372 0.9145 0.9463 0.9448 0.9168 0.9287 0.9437 0.9440 0.8973 0.8703 0.9465 0.9464 0.9218 0.9101 0.9222 0.8413 0.8281 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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