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 42 Cl O N N N 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 1 2 3 3 3 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 5 5 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/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 1273 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 970 ENuc 1843.7711945824 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 7.152e-06 Time for diagonalization 0.541 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.280 sec Total time needed 0.825 sec 17 8 7 7 7 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 1 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/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" 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/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! ( 0.7s) GEPOL surface points 1732 GEPOL Volume 2388.1813 GEPOL Surface-area 1167.1286 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 1.1s -1322.73945633 1843.77119458 -3166.51065092 -5469.15968838 2302.64903746 -0.02622475 -2640.90712604 1318.16766971 2.00346829 81.999864004145 81.999864004145 163.999728008290 -106.458180382144 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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49.2010 49.3974 49.5783 49.8023 50.0104 50.2123 50.4482 50.6059 50.9494 51.1475 51.2506 51.3206 51.6114 51.7220 51.8852 52.1423 52.2698 52.6970 52.8010 52.9547 53.0635 53.4259 53.7050 53.8779 54.5187 54.6248 54.8132 55.3830 55.5048 55.6277 55.9398 56.1792 56.5057 56.7097 57.0682 57.3802 57.4853 57.9738 58.0930 58.3476 58.4028 58.5051 58.8962 59.1021 59.2363 59.5186 59.6195 59.6904 60.0058 60.1431 60.3994 60.9133 61.0374 61.2672 61.4873 61.8908 62.1142 62.5528 62.8483 62.9494 63.0753 63.6299 63.9088 63.9425 64.4408 64.6060 64.8869 65.1459 65.3338 65.4668 65.5795 65.9393 66.0287 66.2871 66.5496 66.7777 67.1962 67.2747 67.6668 67.8992 68.0198 68.6746 69.0186 69.5430 69.8301 70.0068 70.0921 70.6808 71.1540 71.4214 71.8646 71.9764 72.3737 72.8091 72.8916 73.2309 73.4084 73.7905 74.3240 74.3977 74.5758 74.6334 75.0667 75.3692 75.7020 75.8834 76.1003 76.3787 76.7252 76.8944 77.0463 77.3410 77.3772 77.6568 77.8479 77.9540 77.9924 78.2255 78.3802 78.7464 78.8316 79.0708 79.5043 79.5223 79.7725 79.7871 79.8858 80.0066 80.1471 80.2588 80.5162 80.7241 80.9862 81.1743 81.4010 81.4845 81.7257 81.8744 81.9904 82.0715 82.1947 82.2915 82.3935 82.6116 82.7828 82.9551 83.1138 83.2327 83.4375 83.5311 83.7626 83.9835 84.0409 84.3707 84.6274 84.6515 84.9815 85.1241 85.2364 85.2905 85.4890 85.6130 85.7489 85.8936 86.1296 86.3100 86.4195 86.5472 86.6774 87.0391 87.2737 87.3164 87.4732 87.6815 87.7574 88.1977 88.2306 88.5148 88.5774 88.7123 88.9738 89.0669 89.1732 89.2815 89.5346 89.6556 89.7859 89.9476 90.1573 90.2432 90.4186 90.5283 90.7036 90.8357 91.0358 91.1786 91.4668 91.6646 91.7009 91.8721 92.0941 92.1601 92.3294 92.5489 92.8341 92.9972 93.0649 93.2312 93.3199 93.4371 93.5562 93.7456 93.8194 93.9299 94.1574 94.3254 94.4620 94.5926 94.6232 94.8197 95.0130 95.2028 95.4733 95.5467 95.8735 96.0309 96.3792 96.4222 96.6104 96.7694 96.9481 97.1958 97.3179 97.6334 97.6641 97.8610 98.1062 98.2063 98.5447 98.6618 98.7394 98.9777 99.1957 99.3907 99.5163 99.6907 99.7189 99.9411 100.1472 100.2442 100.5981 100.8894 100.9527 101.0746 101.1453 101.5818 101.7381 101.9429 102.1489 102.4094 102.5807 102.7587 102.8141 103.0081 103.2778 103.4518 103.5247 103.7198 103.7892 104.0221 104.1409 104.2391 104.6423 104.6507 104.9912 105.0691 105.1625 105.4021 105.5809 105.7479 106.0814 106.1600 106.2944 106.5073 106.6929 106.8292 107.0799 107.3378 107.4382 107.4646 107.6200 107.7895 108.0233 108.1069 108.3451 108.5850 108.9540 109.0403 109.1440 109.2600 109.3823 109.7068 109.9580 110.1635 110.2089 110.3332 110.4753 110.7461 110.7763 110.9713 111.4422 111.6587 111.7656 112.0330 112.1579 112.3832 112.5303 112.6407 113.0681 113.4410 113.5975 113.9481 113.9714 114.2548 114.3024 114.4217 114.6102 114.8112 115.0137 115.2848 115.3447 115.6147 115.8448 115.8668 115.9531 116.2400 116.3579 116.6508 116.7436 116.9518 117.0043 117.4023 117.4912 117.5798 117.7301 117.8238 118.0059 118.1144 118.2426 118.3228 118.6383 118.9764 119.1058 119.3026 119.4183 119.5933 119.7250 119.8778 120.1887 120.3564 120.4784 120.6796 120.8307 121.1093 121.1627 121.5471 121.7002 121.8497 122.1738 122.4312 122.6191 122.7822 123.0371 123.3402 123.4649 123.6534 124.1169 124.4198 124.8305 125.1352 125.3773 125.6116 125.8397 126.1798 126.3048 126.4422 126.7468 127.2592 127.4091 127.6886 128.0004 128.2776 128.6040 128.7806 128.9915 129.3315 129.4652 129.6366 129.8667 130.1605 130.3801 130.5367 130.6619 130.9343 131.1204 131.4589 131.6711 131.7953 131.8775 132.1426 132.3715 132.5225 132.5811 132.9863 133.1325 133.4597 133.6192 133.6834 133.8477 134.3252 134.3840 134.4969 134.6233 134.8235 135.0711 135.1594 135.3700 135.8021 135.8760 136.1755 136.2842 136.4132 136.6576 137.0451 137.5888 137.8447 137.8736 138.1521 138.4244 138.7477 139.1267 139.4781 139.5688 139.6992 139.8481 140.0971 140.3683 140.7386 141.0865 141.2870 141.5390 141.6362 141.9890 142.2069 142.2987 142.5256 143.0790 143.5787 143.7634 144.1468 144.5264 144.8681 145.0522 145.8255 146.0165 146.2369 146.4840 146.5546 146.6674 146.9136 147.0328 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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 Cl O N N N 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 -0.106005 -0.418830 0.118934 -0.352884 -0.405095 0.488648 0.181694 -0.368694 -0.214257 -0.364275 -0.361423 -0.345766 -0.049755 0.044436 0.062881 -0.230294 -0.220024 0.047806 -0.144867 -0.156371 0.090963 0.116312 0.113774 0.139395 0.127733 0.099204 0.101303 0.096610 0.110437 0.096062 0.098097 0.099906 0.099689 0.098275 0.100084 0.092814 0.210232 0.164319 0.139639 0.153007 0.164911 0.141262 0.140112 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 Cl O N N N 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 17.1060 8.4188 6.8811 7.3529 7.4051 5.5114 5.8183 6.3687 6.2143 6.3643 6.3614 6.3458 6.0498 5.9556 5.9371 6.2303 6.2200 5.9522 6.1449 6.1564 5.9090 0.8837 0.8862 0.8606 0.8723 0.9008 0.8987 0.9034 0.8896 0.9039 0.9019 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11 7 12 7 21 7 22 8 23 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 31 11 32 11 33 12 13 12 34 12 35 13 15 13 16 14 37 15 18 15 38 16 19 16 39 17 40 18 20 18 41 19 20 19 42 -0.024224615 -1322.763680948882 -42.04816 39.59415 -2.45401 -0.24981 1.36013 1.11032 2.20978 -2.29448 -0.08470 2.69484 6.84973