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 33 34 35 36 37 38 39 40 41 Cl O N N N 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 1 2 3 3 3 4 4 4 4 4 4 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 5 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1300 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 973 ENuc 1955.3410438392 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 7.319e-06 Time for diagonalization 0.380 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.214 sec Total time needed 0.596 sec 17 8 7 7 7 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 1 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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" 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 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! ( 0.5s) GEPOL surface points 1591 GEPOL Volume 2411.3308 GEPOL Surface-area 1169.2550 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.8s -1359.62811879 1955.34104384 -3314.96916263 -5741.85673075 2426.88756812 -0.02671985 -2714.62122852 1354.99310974 2.00342069 83.999925725927 83.999925725927 167.999851451853 -109.837259545344 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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47.8357 48.1926 48.4309 48.5488 48.8323 48.9313 49.1119 49.2612 49.3482 49.5609 49.7360 49.8784 50.0580 50.2455 50.2955 50.4615 50.7287 51.0370 51.1883 51.3441 51.5837 51.7634 51.8726 52.0071 52.2752 52.3546 52.7172 52.8229 52.9755 53.2202 53.5909 53.7483 53.8887 54.1756 54.5365 54.6726 55.1889 55.3612 55.5870 55.9959 56.3912 56.4803 56.9734 57.0145 57.2351 57.3506 57.5570 57.7657 58.0240 58.2261 58.5289 58.7857 59.0023 59.1512 59.5069 59.6028 59.7320 59.9352 60.2134 60.4918 60.6146 60.8927 61.5201 61.5531 61.7799 61.9751 62.4446 62.5609 62.6904 62.8876 63.0614 63.4325 63.8971 64.0907 64.4191 64.7097 64.7507 65.1706 65.2082 65.3295 65.6553 65.7451 65.8896 66.1670 66.4823 66.6960 66.8614 67.2415 67.4190 67.8974 68.0225 68.4247 68.7152 68.9399 69.4155 69.8473 70.1269 70.3866 70.6764 71.1420 71.6350 71.9270 71.9893 72.6193 72.7933 73.1358 73.4216 73.6254 74.0694 74.2662 74.4525 74.6902 74.7262 75.0935 75.2505 75.7816 76.0429 76.1937 76.4397 76.6659 76.7051 76.8175 77.0953 77.3523 77.5820 77.7079 78.0691 78.2039 78.4340 78.6059 78.6589 78.8733 79.1025 79.2791 79.3029 79.6193 79.6805 79.9360 80.2023 80.3205 80.5508 80.8152 80.9552 81.1492 81.2680 81.3425 81.5327 81.7169 81.8678 81.9043 82.2071 82.4338 82.5498 82.5884 82.8380 82.8665 83.0186 83.2947 83.3531 83.4337 83.6733 83.8126 84.0303 84.1672 84.3880 84.5384 84.7738 84.8644 85.0442 85.0974 85.2768 85.4319 85.5007 85.7747 85.9790 86.1242 86.3497 86.5244 86.8265 86.8999 87.1485 87.1638 87.3214 87.4505 87.5644 87.7796 88.0022 88.1099 88.2624 88.6012 88.7266 88.9556 89.0010 89.1315 89.1764 89.5011 89.5767 89.6805 89.8493 89.9675 90.1843 90.2123 90.3841 90.5360 90.5747 90.7714 91.2173 91.3230 91.3986 91.6612 91.6729 91.9274 92.0394 92.0724 92.3329 92.7076 92.7872 92.9138 93.1053 93.2715 93.2809 93.7110 93.9192 94.0001 94.0588 94.1537 94.2225 94.4118 94.5985 94.7338 94.8627 95.0282 95.1148 95.4069 95.5063 95.6797 95.8730 96.0125 96.3950 96.6354 96.8102 97.1124 97.2275 97.4232 97.5989 97.6288 97.7634 97.9304 98.0983 98.2681 98.5202 98.6326 98.7387 98.8808 99.1570 99.3164 99.3608 99.5141 99.6656 99.7956 100.0519 100.3056 100.7481 100.7615 100.8913 101.0163 101.2092 101.5164 101.6602 101.8295 101.9138 102.1921 102.3551 102.5302 102.6335 102.9593 103.0101 103.1053 103.3297 103.4316 103.4407 103.9273 104.1685 104.3982 104.5264 104.5621 104.8764 105.1922 105.4337 105.5553 105.6780 105.8034 105.9332 106.1493 106.3827 106.4529 106.5250 107.0162 107.0760 107.2098 107.4085 107.5938 107.7364 108.0412 108.2015 108.3007 108.4732 108.6663 108.7981 108.9382 108.9843 109.1064 109.3692 109.5633 109.6711 109.8889 110.0130 110.0923 110.1994 110.5940 110.7094 110.8208 111.1372 111.3743 111.5831 111.9172 112.1183 112.3296 112.4705 112.6674 113.0360 113.2331 113.3058 113.4132 113.7357 113.9617 114.0940 114.2115 114.3100 114.5236 114.6686 114.8082 115.1296 115.2207 115.4506 115.8155 115.9751 116.3712 116.4184 116.4361 116.5882 116.8410 116.9985 117.2381 117.3263 117.5705 117.7171 117.8391 118.1716 118.3900 118.4994 118.5664 118.7212 119.0809 119.1186 119.2958 119.4723 119.6860 119.8324 120.0429 120.2973 120.6712 120.7850 120.9521 121.1711 121.3618 121.5201 121.6978 121.7687 122.0721 122.3855 122.5114 122.8357 122.9192 123.1352 123.4535 123.6518 123.9505 123.9949 124.2674 124.4672 124.9474 125.0837 125.4729 125.6565 126.2467 126.3665 126.7656 127.1247 127.1637 127.5303 127.7290 127.9955 128.0961 128.1689 128.4526 128.5889 129.1913 129.4063 129.5697 130.0613 130.2137 130.6637 130.7913 131.0537 131.2408 131.4003 131.5196 131.7369 131.9056 132.0461 132.1626 132.5499 132.8081 132.9324 133.0399 133.2993 133.5959 133.6828 133.9075 134.0427 134.1796 134.3641 134.5289 134.9360 135.3090 135.4716 135.7497 136.0312 136.2505 136.4985 136.9792 137.2645 137.3662 137.5014 137.7642 138.0307 138.1279 138.5566 138.7154 139.0219 139.0612 139.5357 139.7406 140.0931 140.1940 140.6363 141.2536 141.4356 141.5038 141.8977 141.9375 142.1998 142.3202 142.7271 143.0607 143.4131 143.5207 143.8754 144.0423 144.2922 144.5258 144.7847 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