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 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/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 1244 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 220 Dim 944 ENuc 2993.3382822206 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 4.544e-05 Time for diagonalization 0.331 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.200 sec Total time needed 0.535 sec 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/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" 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/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 1383 GEPOL Volume 3113.7232 GEPOL Surface-area 1370.2930 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -3520.31230164 2993.33828222 -6513.65058386 -10809.56663527 4295.91605141 -0.03751505 -7033.42578904 3513.11348740 2.00204913 110.000101358089 110.000101358089 220.000202716179 -198.306755026757 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 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54.2080 54.3957 54.6212 54.8483 54.8983 55.0019 55.0332 55.4096 55.4744 55.5826 55.9026 56.0880 56.2724 56.3759 56.4355 56.5367 56.6312 56.8019 56.9345 57.1238 57.2055 57.3505 57.4752 57.6079 57.7060 58.0859 58.2139 58.3780 58.4573 58.6282 58.9300 59.0405 59.1739 59.3630 59.6971 59.7795 59.8410 59.9156 59.9663 60.0721 60.3296 60.3962 60.5582 60.8734 61.0727 61.2384 61.3371 61.4687 61.5900 61.6497 61.7867 62.1850 62.1995 62.2935 62.4039 62.6567 62.6960 62.8851 63.0560 63.1393 63.2385 63.2870 63.4453 63.6297 63.6904 63.8002 64.0801 64.2555 64.3583 64.5546 64.5712 64.7271 64.7902 64.9164 65.1222 65.1533 65.3363 65.4738 65.5396 65.7989 65.8970 66.1234 66.6642 66.8260 67.0739 67.2814 67.6549 67.8804 68.3442 69.0769 69.1312 69.5961 70.0347 70.3019 70.7398 71.1436 71.4746 71.9005 72.1386 72.1963 72.6375 72.8657 72.9773 73.0459 73.5813 73.9441 74.4274 74.8705 75.0368 75.2326 75.4628 75.6368 75.9014 76.2451 76.3711 76.9361 77.1265 77.5798 77.9765 78.1249 78.2719 78.3434 78.7249 78.9921 79.1456 79.5167 79.6659 79.8652 79.9824 80.2400 80.7086 81.2494 81.5402 81.6910 81.7464 82.0628 82.1554 82.3698 82.6525 83.0030 83.1415 83.3260 83.5347 83.7529 83.8258 84.0457 84.1919 84.4367 84.7320 84.8087 84.9487 85.0109 85.1489 85.2624 85.4139 85.6834 85.8446 86.2444 86.3988 86.7905 86.9372 86.9589 87.2049 87.4802 87.7822 87.9142 88.2134 88.3542 88.6270 88.7373 88.9447 89.4606 89.8381 89.8724 90.0563 90.2678 90.5376 90.5620 91.1507 91.2887 91.4826 91.7389 91.8809 91.9394 92.1131 92.4135 92.9289 93.1112 93.3128 93.6269 93.7726 94.0205 94.2428 94.5690 94.9326 95.1112 95.2226 95.2853 95.5313 95.8730 96.0527 96.1345 96.1812 96.6904 96.9049 97.4891 97.5461 97.7653 97.9032 98.3394 98.6063 98.6337 99.0680 99.1155 99.2993 99.5574 99.7221 99.8320 100.1848 100.2618 100.5948 100.8235 100.9948 101.2994 101.4472 101.6560 101.7686 101.8200 102.1581 102.4095 102.7198 102.9900 103.2700 103.4452 103.6549 103.7711 103.8485 104.2236 104.3327 104.4706 104.6970 104.7542 105.0368 105.2024 105.4750 105.8477 106.2188 106.9422 107.1680 107.3273 107.7193 107.7325 108.0767 108.2632 108.4811 108.8641 109.0099 109.4663 109.7254 109.7953 109.9778 110.1265 110.5261 110.9058 111.1116 111.1483 111.3257 111.4210 111.9092 112.1835 112.2644 112.3714 112.7041 112.8578 113.1781 113.6075 113.7371 113.8032 114.1446 114.3115 114.4628 114.8236 114.9452 115.0983 115.3202 115.4845 115.6444 115.9058 116.2502 116.4350 116.4706 116.9194 117.0993 117.3921 117.7031 117.9002 118.1881 118.4085 118.9208 119.1186 119.2166 119.5367 120.1576 120.1614 120.4513 120.6871 120.8869 121.1108 121.4586 121.7391 121.9744 122.4302 123.2836 123.3205 123.5519 123.8793 123.9199 124.2622 125.0163 125.7141 126.0436 126.2891 126.7781 127.2674 127.6996 127.7814 128.7187 128.9666 129.6599 130.0851 130.1356 130.3026 130.7203 131.0005 131.2366 131.6408 131.9049 132.7049 132.8694 133.2214 133.3226 133.8545 134.3635 134.7209 134.9086 135.5033 135.9116 136.1383 136.5896 136.9207 137.2065 137.4945 137.6793 137.9505 138.3095 138.6185 138.7685 139.1599 139.8355 140.1516 140.5421 140.8612 141.2443 141.6400 142.0351 142.1998 142.8189 143.5155 143.7670 143.9687 144.3777 144.5640 144.8187 145.1940 145.3277 145.4646 145.8317 146.1371 146.3286 147.0916 147.5846 148.1850 148.8165 148.9294 149.4336 149.4651 149.9002 150.4908 150.6166 150.7933 150.8554 151.4967 151.5883 152.6135 152.6395 153.3969 153.5059 153.9104 153.9388 154.1970 154.3859 154.7518 154.9700 155.2898 155.5545 156.0045 156.3917 156.5273 156.9320 157.1563 157.9910 158.6068 158.7361 159.4994 159.9066 160.7458 160.9630 161.0280 161.4006 162.0232 162.9328 163.2142 163.4728 163.6017 163.9313 166.1687 166.5440 167.4519 168.1270 169.0147 169.6967 170.2856 170.2889 171.4456 172.0688 173.9928 174.2320 176.4699 176.9104 178.0544 178.0997 181.1562 181.4646 182.3240 182.4852 187.5917 187.9823 192.1821 192.1911 195.5305 195.5555 199.4011 199.4726 221.5332 221.6461 221.6743 221.8645 222.3438 222.7180 222.7763 223.0256 223.4074 223.4542 224.3827 224.4479 224.5134 224.5993 224.8801 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