Orca 5.0.3 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 28 Cl N N N N N N C C C C C C C C C H H H H H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 227.58949999999987 AuxInfo=1/0/N:15,9,10,14,12,16,13,11,8,1,7,3,6,5,4,2/E:(2,3)/CRV:5.2,6.3,7.3,8.3,11.1,13.2,14.2,15.2/rA:29nClNNN2N2N2N1CCCC3C2C3CCC3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s4s5;s7s8;s3s4s6;s3;s14;s1s5s6;s2;s9;s9;s9;s10;s10;s10;s14;s14;s3;s15;s15;s15;/rC:-2.8397,1.4459,-.8805;1.762,.409,.3592;-1.2648,-3.0168,.1986;.2888,-1.3249,.3274;-.4121,.8697,-.2198;-1.9602,-.9039,-.2888;1.7378,2.6635,-2.2254;2.2375,1.7694,.1921;3.7632,1.7394,.3178;1.6483,2.7389,1.2185;.5108,-.028,.1533;1.9208,2.2517,-1.1676;-.9544,-1.7287,.0859;-.3657,-4.0787,.5951;-.6251,-4.5698,2.0087;-1.5963,.339,-.4084;2.4493,-.2963,.5817;4.0377,1.3921,1.3146;4.2124,1.076,-.4213;4.1747,2.7375,.1809;1.9067,2.3939,2.2199;.566,2.8082,1.139;2.0694,3.7347,1.08;-.4831,-4.9011,-.1129;.6562,-3.7192,.4972;-2.2294,-3.2562,.0251;.0495,-5.393,2.2481;-.4638,-3.7789,2.7423;-1.6469,-4.9359,2.1217; 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 929 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 689 ENuc 1200.9460646020 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 4.223e-05 Time for diagonalization 0.213 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.207 sec Total time needed 0.423 sec 17 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 227.58949999999987 AuxInfo=1/0/N:15,9,10,14,12,16,13,11,8,1,7,3,6,5,4,2/E:(2,3)/CRV:5.2,6.3,7.3,8.3,11.1,13.2,14.2,15.2/rA:29nClNNN2N2N2N1CCCC3C2C3CCC3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s4s5;s7s8;s3s4s6;s3;s14;s1s5s6;s2;s9;s9;s9;s10;s10;s10;s14;s14;s3;s15;s15;s15;/rC:-2.8397,1.4459,-.8805;1.762,.409,.3592;-1.2648,-3.0168,.1986;.2888,-1.3249,.3274;-.4121,.8697,-.2198;-1.9602,-.9039,-.2888;1.7378,2.6635,-2.2254;2.2375,1.7694,.1921;3.7632,1.7394,.3178;1.6483,2.7389,1.2185;.5108,-.028,.1533;1.9208,2.2517,-1.1676;-.9544,-1.7287,.0859;-.3657,-4.0787,.5951;-.6251,-4.5698,2.0087;-1.5963,.339,-.4084;2.4493,-.2963,.5817;4.0377,1.3921,1.3146;4.2124,1.076,-.4213;4.1747,2.7375,.1809;1.9067,2.3939,2.2199;.566,2.8082,1.139;2.0694,3.7347,1.08;-.4831,-4.9011,-.1129;.6562,-3.7192,.4972;-2.2294,-3.2562,.0251;.0495,-5.393,2.2481;-.4638,-3.7789,2.7423;-1.6469,-4.9359,2.1217; 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 5 cpcm smd true smdsolvent "1-OCTANOL" 227.58949999999987 AuxInfo=1/0/N:15,9,10,14,12,16,13,11,8,1,7,3,6,5,4,2/E:(2,3)/CRV:5.2,6.3,7.3,8.3,11.1,13.2,14.2,15.2/rA:29nClNNN2N2N2N1CCCC3C2C3CCC3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s8;s2s4s5;s7s8;s3s4s6;s3;s14;s1s5s6;s2;s9;s9;s9;s10;s10;s10;s14;s14;s3;s15;s15;s15;/rC:-2.8397,1.4459,-.8805;1.762,.409,.3592;-1.2648,-3.0168,.1986;.2888,-1.3249,.3274;-.4121,.8697,-.2198;-1.9602,-.9039,-.2888;1.7378,2.6635,-2.2254;2.2375,1.7694,.1921;3.7632,1.7394,.3178;1.6483,2.7389,1.2185;.5108,-.028,.1533;1.9208,2.2517,-1.1676;-.9544,-1.7287,.0859;-.3657,-4.0787,.5951;-.6251,-4.5698,2.0087;-1.5963,.339,-.4084;2.4493,-.2963,.5817;4.0377,1.3921,1.3146;4.2124,1.076,-.4213;4.1747,2.7375,.1809;1.9067,2.3939,2.2199;.566,2.8082,1.139;2.0694,3.7347,1.08;-.4831,-4.9011,-.1129;.6562,-3.7192,.4972;-2.2294,-3.2562,.0251;.0495,-5.393,2.2481;-.4638,-3.7789,2.7423;-1.6469,-4.9359,2.1217; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl N C H 2.3800 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! ( 0.0s) GEPOL surface points 1687 GEPOL Volume 1779.8100 GEPOL Surface-area 1011.1863 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1139.62768218 1200.94606460 -2340.57374678 -3941.86279327 1601.28904649 -0.03078359 -2275.67376167 1136.04607949 2.00315269 62.999946816459 62.999946816459 125.999893632919 -86.707721222959 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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48.2367 48.3825 48.6268 48.7536 49.0631 49.3270 49.5201 49.8109 49.8881 50.3795 50.8192 51.2311 51.2775 51.5895 52.1159 52.1968 52.5775 52.7668 53.1310 53.5209 54.1654 54.5724 55.3329 55.3827 56.1731 56.3980 56.7458 57.1405 57.3710 57.6611 57.9827 58.4886 59.0094 59.3098 59.3680 59.4562 59.7257 60.0272 60.6726 60.9524 61.4128 61.6434 61.8496 62.3949 62.5667 62.6943 62.9435 62.9845 63.5492 63.8392 64.2468 64.6846 64.9679 65.4243 65.9601 66.0378 66.4006 66.7124 67.0304 67.6189 68.1055 68.6621 69.1217 69.5140 70.2211 70.3916 70.6163 71.0942 71.3036 71.7096 72.1363 72.3149 72.6067 72.8899 73.1176 73.2581 73.7536 74.0229 74.4279 74.7789 75.1108 75.7800 76.4065 76.7306 77.0251 77.0538 77.8329 78.0657 78.4814 78.7658 78.9536 79.0580 79.2368 79.6293 79.7946 79.9185 80.6577 80.7774 80.8880 81.1630 81.2672 81.9771 82.1019 82.4066 82.6102 82.7835 83.0703 83.2052 83.3719 83.5550 83.7749 83.9568 84.1841 84.5290 84.5571 84.9571 85.0694 85.3915 85.6393 85.8543 85.9709 86.2758 86.6103 86.7144 86.9253 87.0207 87.3450 87.6003 87.8156 87.9743 88.2576 88.4934 88.6660 89.0307 89.1746 89.3228 89.4309 89.7425 89.9560 90.0383 90.2559 90.6537 90.8127 91.0034 91.2760 91.3508 91.4412 91.7194 92.2050 92.3083 92.5498 93.0890 93.2849 93.3914 93.6132 93.9906 94.2670 94.4645 94.6045 95.3119 95.4995 95.8111 95.9186 95.9885 96.4233 97.0515 97.3577 97.4872 97.9635 98.1098 98.4857 98.7767 98.9806 99.0537 99.1959 99.6132 100.1186 100.4661 100.7971 101.0146 101.5621 101.7920 102.1613 102.2362 102.7335 102.9070 103.1215 103.4122 103.6881 104.0044 104.2943 104.7682 105.0957 105.6331 105.8463 106.0543 106.1439 106.3890 106.5897 107.0188 107.1234 107.3165 107.6438 107.7213 108.2228 108.7163 108.7478 108.9627 109.3347 109.6523 109.9056 110.1324 110.2007 110.3456 110.5162 110.7774 110.8636 111.4749 111.5543 111.7203 112.0568 112.3741 112.5983 112.8652 112.9829 113.3577 113.4470 113.6001 113.8223 114.4896 114.5433 114.9132 115.0026 115.0648 115.2840 115.5335 116.0093 116.4364 116.5461 116.7983 116.9124 117.5734 117.8442 118.1459 118.5079 118.5745 118.7758 119.5972 119.9030 120.4548 120.6043 120.9705 121.2185 121.6151 121.9339 122.1230 122.3527 123.0191 123.0792 123.3432 123.8976 124.4473 125.5866 125.7227 126.4720 126.8280 127.0243 127.4640 127.8476 128.1345 128.2545 128.5513 128.7166 129.2382 129.6681 130.0116 130.3045 130.6582 130.8615 131.0462 131.0707 131.4936 131.9770 132.5908 132.8942 133.1159 133.3047 133.6773 133.9839 134.3206 134.5495 134.9034 135.4904 136.1577 136.2586 136.6772 137.1597 138.0130 138.0945 138.5486 139.3518 139.5337 139.8133 140.1155 140.5413 141.0463 141.2890 141.6518 141.7488 142.2910 142.4408 142.8702 142.9957 143.1670 143.6526 143.6859 144.0448 144.6294 145.0923 145.2305 145.5460 145.9564 146.1646 146.4621 146.5616 146.8759 147.5007 147.8442 147.9254 148.1658 148.2427 148.4636 148.6098 148.9364 149.1742 149.3421 150.0732 150.2369 150.3288 150.5187 150.7064 151.1154 151.7460 152.1550 152.3460 152.7249 153.3650 153.4360 153.5475 153.8565 154.3018 154.4308 155.2939 155.3682 155.5366 156.6543 156.9424 157.1038 157.7169 157.7421 158.0400 158.3051 158.3615 158.8674 159.1648 159.7785 160.2949 160.6080 161.8884 163.3708 164.1843 164.7267 165.6051 166.6170 167.2249 170.4853 171.1664 172.3876 173.7740 176.5206 180.4861 180.9186 187.0987 191.8555 221.4141 222.2561 223.3092 225.5294 228.5853 294.7503 296.8712 312.0944 627.1087 628.0130 640.0033 641.1821 642.1172 643.3991 646.0665 646.5682 650.0236 706.3174 877.3761 884.5134 885.9227 893.7586 905.6708 910.0304 -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 Cl N N N N N N C C C C C C C C C H H H H H H H H H H H H H -0.059211 -0.206545 -0.181857 -0.452921 -0.414743 -0.387279 -0.098330 0.410605 -0.279257 -0.305098 0.437197 -0.280263 0.406514 0.002413 -0.249336 0.191886 0.168807 0.116639 0.122915 0.108343 0.108922 0.119331 0.110544 0.095026 0.089348 0.171593 0.087613 0.083062 0.084082 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 Cl N N N N N N C C C C C C C C C H H H H H H H H H H H H H 17.0592 7.2065 7.1819 7.4529 7.4147 7.3873 7.0983 5.5894 6.2793 6.3051 5.5628 6.2803 5.5935 5.9976 6.2493 5.8081 0.8312 0.8834 0.8771 0.8917 0.8911 0.8807 0.8895 0.9050 0.9107 0.8284 0.9124 0.9169 0.9159 17.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 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 -0.0592 -0.2065 -0.1819 -0.4529 -0.4147 -0.3873 -0.0983 0.4106 -0.2793 -0.3051 0.4372 -0.2803 0.4065 0.0024 -0.2493 0.1919 0.1688 0.1166 0.1229 0.1083 0.1089 0.1193 0.1105 0.0950 0.0893 0.1716 0.0876 0.0831 0.0841 1.2463 3.2157 3.2264 2.9967 2.9011 2.9767 3.1235 3.8701 3.8981 3.8960 4.1542 4.0424 4.2107 3.8477 3.9386 4.4468 1.0249 1.0010 1.0044 1.0070 1.0043 1.0163 1.0058 0.9968 1.0244 1.0187 1.0081 1.0046 1.0040 1.2463 3.2157 3.2264 2.9967 2.9011 2.9767 3.1235 3.8701 3.8981 3.8960 4.1542 4.0424 4.2107 3.8477 3.9386 4.4468 1.0249 1.0010 1.0044 1.0070 1.0043 1.0163 1.0058 0.9968 1.0244 1.0187 1.0081 1.0046 1.0040 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 1.2113 0.9543 1.2535 0.9545 1.3346 0.8910 0.9581 1.4746 1.4010 1.2629 1.4999 1.3212 1.5879 3.0754 0.9303 0.9306 0.9039 0.9843 0.9770 0.9850 0.9860 0.9723 0.9824 0.9547 0.9870 0.9900 0.9901 0.9865 0.9957 0 15 1 7 1 10 1 16 2 12 2 13 2 25 3 10 3 12 4 10 4 15 5 12 5 15 6 11 7 8 7 9 7 11 8 17 8 18 8 19 9 20 9 21 9 22 13 14 13 23 13 24 14 26 14 27 14 28 -0.011810100 -1139.639492278818 18.37297 -16.60192 1.77105 -13.42384 11.18883 -2.23501 14.28138 -11.88957 2.39181 3.72191 9.46035