Orca 4.2.1 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 Br O O 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 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 248.01249999999987 AuxInfo=1/0/N:11,8,14,7,6,12,13,9,10,1,5,4,2,3/CRV:6.3,7.3,8.3,9.3,13.1,14.1/rA:27nBrO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s4;s3s4s5;s7;s5;s1s9s12;s12;s6;s7;s7;s8;s8;s8;s11;s11;s11;s5;s14;s14;s14;/rC:2.6728,.6253,.0217;-.0615,1.8527,.4163;-2.617,-1.919,.0968;-1.3923,.0057,.2654;-.3867,-2.0578,-.0972;-2.6052,.8377,.4578;-3.5017,.8535,-.7788;-3.3396,.4987,1.7462;-.1489,.6524,.256;-1.5449,-1.3484,.0921;-2.7804,1.2819,-2.0472;.8661,-1.5371,-.1282;.9993,-.2034,.0436;1.9835,-2.4941,-.3511;-2.2162,1.846,.5746;-4.3045,1.5651,-.5655;-3.9872,-.1121,-.9265;-3.8326,-.4709,1.7213;-2.6618,.5208,2.6008;-4.1058,1.2555,1.9223;-2.3049,2.2578,-1.9297;-2.0068,.5715,-2.3453;-3.4791,1.3575,-2.8815;-.511,-3.0533,-.2236;1.62,-3.5146,-.4573;2.685,-2.4725,.4827;2.5382,-2.2397,-1.2543; 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 838 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 132 Dim 633 ENuc 1292.2569400956 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 3.657e-05 Time for diagonalization 0.131 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.091 sec Total time needed 0.225 sec 35 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 248.01249999999987 AuxInfo=1/0/N:11,8,14,7,6,12,13,9,10,1,5,4,2,3/CRV:6.3,7.3,8.3,9.3,13.1,14.1/rA:27nBrO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s4;s3s4s5;s7;s5;s1s9s12;s12;s6;s7;s7;s8;s8;s8;s11;s11;s11;s5;s14;s14;s14;/rC:2.6728,.6253,.0217;-.0615,1.8527,.4163;-2.617,-1.919,.0968;-1.3923,.0057,.2654;-.3867,-2.0578,-.0972;-2.6052,.8377,.4578;-3.5017,.8535,-.7788;-3.3396,.4987,1.7462;-.1489,.6524,.256;-1.5449,-1.3484,.0921;-2.7804,1.2819,-2.0472;.8661,-1.5371,-.1282;.9993,-.2034,.0436;1.9835,-2.4941,-.3511;-2.2162,1.846,.5746;-4.3045,1.5651,-.5655;-3.9872,-.1121,-.9265;-3.8326,-.4709,1.7213;-2.6618,.5208,2.6008;-4.1058,1.2555,1.9223;-2.3049,2.2578,-1.9297;-2.0068,.5715,-2.3453;-3.4791,1.3575,-2.8815;-.511,-3.0533,-.2236;1.62,-3.5146,-.4573;2.685,-2.4725,.4827;2.5382,-2.2397,-1.2543; 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" 248.01249999999987 AuxInfo=1/0/N:11,8,14,7,6,12,13,9,10,1,5,4,2,3/CRV:6.3,7.3,8.3,9.3,13.1,14.1/rA:27nBrO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s4;s3s4s5;s7;s5;s1s9s12;s12;s6;s7;s7;s8;s8;s8;s11;s11;s11;s5;s14;s14;s14;/rC:2.6728,.6253,.0217;-.0615,1.8527,.4163;-2.617,-1.919,.0968;-1.3923,.0057,.2654;-.3867,-2.0578,-.0972;-2.6052,.8377,.4578;-3.5017,.8535,-.7788;-3.3396,.4987,1.7462;-.1489,.6524,.256;-1.5449,-1.3484,.0921;-2.7804,1.2819,-2.0472;.8661,-1.5371,-.1282;.9993,-.2034,.0436;1.9835,-2.4941,-.3511;-2.2162,1.846,.5746;-4.3045,1.5651,-.5655;-3.9872,-.1121,-.9265;-3.8326,-.4709,1.7213;-2.6618,.5208,2.6008;-4.1058,1.2555,1.9223;-2.3049,2.2578,-1.9297;-2.0068,.5715,-2.3453;-3.4791,1.3575,-2.8815;-.511,-3.0533,-.2236;1.62,-3.5146,-.4573;2.685,-2.4725,.4827;2.5382,-2.2397,-1.2543; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Br O N C H 3.0600 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! ( 0.3s) GEPOL surface points 1063 GEPOL Volume 1922.4523 GEPOL Surface-area 922.9776 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -3185.08880833 1292.25694010 -4477.34574842 -6982.45352964 2505.10778122 -0.02601120 -6363.89083385 3178.80202552 2.00197772 66.000151490126 66.000151490126 132.000302980253 -128.502187544040 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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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 -13141.2870 -1703.8705 -1535.2162 -1535.1398 -1535.1355 -522.9048 -522.8572 -394.1803 -394.1662 -283.8710 -283.1479 -282.1520 -281.1264 -280.7236 -279.9519 -279.3611 -279.1537 -279.0928 -239.8714 -180.7278 -180.4168 -180.4042 -74.9369 -74.8507 -74.8401 -74.5831 -74.5830 -32.9075 -32.0107 -30.0886 -28.9903 -26.2236 -25.0332 -24.1809 -23.1805 -22.7254 -21.3262 -20.8038 -20.1144 -19.2006 -18.6199 -17.5506 -16.6130 -15.9736 -15.6553 -15.0467 -14.9742 -14.5271 -14.5074 -14.3610 -14.0280 -13.8939 -13.8241 -13.5813 -13.0721 -12.5571 -12.3202 -11.8821 -11.7410 -11.5982 -11.2794 -10.5830 -10.5776 -10.1845 -10.1454 -8.6777 0.9118 2.1779 2.3675 3.1281 3.6264 4.0336 4.2755 4.4808 4.6632 4.9943 5.2175 5.2698 5.4756 5.7287 5.7542 5.9415 6.0972 6.3394 6.4255 6.7053 6.7610 6.7912 7.1171 7.4740 7.6945 7.8485 8.0262 8.1167 8.4561 8.6004 8.6223 8.7268 8.9570 9.1411 9.2873 9.4262 9.5670 9.8690 10.0272 10.1818 10.2581 10.4214 10.7468 10.8614 11.2566 11.3391 11.5233 11.9326 12.1044 12.4199 12.5644 12.7780 12.9178 13.2815 13.5478 13.5661 13.7794 14.0067 14.1261 14.3610 14.4859 14.5419 14.6546 14.8845 14.9750 15.0169 15.0606 15.1618 15.2020 15.2805 15.5554 15.6573 15.8619 15.9244 16.2083 16.6735 16.9952 17.1649 17.4712 17.7582 17.9681 18.0910 18.3689 18.5793 18.7117 18.8976 19.0780 19.2311 19.8130 20.0888 20.4760 20.6943 20.9406 21.1487 21.1673 21.5045 21.8601 22.0743 22.4001 22.7326 23.2392 23.5257 23.8312 24.1106 24.3782 24.7392 25.0363 25.2459 25.3485 25.5214 25.8755 26.3501 26.6230 26.7190 26.8859 27.1325 27.3552 27.5682 27.7637 28.1726 28.4422 28.7116 28.8627 28.9956 29.3352 29.4163 29.6695 30.0429 30.2398 30.3080 30.4215 30.8199 31.1052 31.2943 31.7224 32.0971 32.1145 32.2715 32.6667 32.8670 33.2631 33.8205 33.8682 34.0956 34.2589 34.5390 34.8126 35.1753 35.5698 35.8340 36.1024 36.5476 36.6325 37.0263 37.2965 37.4558 37.6987 37.8526 38.6369 39.0085 39.0781 39.3991 39.4822 40.0226 40.1722 40.3402 40.4324 40.8678 40.9195 41.2438 41.3283 41.6237 41.7768 41.8917 42.0845 42.2819 42.3544 42.4415 42.6597 42.7639 43.0880 43.2301 43.4243 43.8351 43.9236 44.0784 44.2421 44.3525 44.6133 44.9334 45.1680 45.2123 45.4882 45.9178 46.0571 46.1272 46.4561 46.6065 46.6984 46.9966 47.1289 47.3782 47.4632 47.8595 48.1206 48.1276 49.0303 49.1911 49.5847 49.7567 50.2925 50.6868 50.7416 51.0811 51.6461 52.3894 52.4203 52.6576 53.0687 53.1030 53.7275 54.4747 54.7892 56.2380 56.5232 56.9006 57.0946 57.4824 57.7374 57.7962 58.2368 59.0474 59.4568 59.7106 59.9720 60.2708 60.7153 61.0694 61.8063 62.0715 62.4062 63.3422 64.0593 64.6205 65.3831 65.5660 66.4266 67.3574 67.5117 67.8732 68.1580 68.5852 69.0824 69.7182 70.1148 70.5525 70.7459 71.0721 71.3036 71.6879 72.0134 72.4910 72.9720 73.2286 73.6827 73.9171 74.1781 74.4988 75.2148 75.8995 76.1270 76.6531 76.8775 77.2742 77.6573 78.1645 78.4850 78.6478 78.8985 79.2915 79.5081 79.6920 79.9106 80.0083 80.2226 80.4659 81.0570 81.0843 81.4884 81.6854 81.9587 82.0011 82.1642 82.6151 82.7806 83.1251 83.3152 83.7566 83.8241 84.4270 84.5246 84.7316 84.7923 85.3364 85.5106 85.6925 85.9563 86.3778 86.8214 87.0335 87.1741 87.5084 87.8179 88.0226 88.1209 88.3122 88.3653 88.4766 88.9102 89.4574 89.4985 89.6813 89.8892 90.5225 90.7723 91.1504 91.3596 91.5573 91.6923 92.3120 92.5941 92.6571 92.9320 93.2066 93.2499 93.5832 93.6721 94.2578 94.4477 94.6449 95.0358 95.2946 95.4411 95.5099 95.8277 96.2490 96.8083 96.9087 97.2007 97.5943 97.7374 97.9734 98.0775 98.3238 98.7292 98.8461 99.1227 99.4265 99.6597 99.9628 100.3762 100.6653 100.9751 101.5380 101.7089 102.2884 102.4880 102.9139 103.1750 103.3620 103.6626 104.1402 104.2008 104.4348 104.9198 105.1427 105.8538 105.9952 106.5339 107.0933 107.2846 107.8209 108.2526 108.4843 108.6668 108.8712 109.1529 109.4236 109.5414 109.6864 110.1724 110.6037 110.7378 111.0911 111.4140 111.5313 111.9125 112.3308 112.6630 112.6732 112.7541 113.2006 113.5128 113.6702 113.9578 114.2059 114.3981 114.6768 114.6908 115.0781 115.3915 115.5535 115.6553 115.9110 116.2914 116.6932 116.8178 117.0723 117.2182 117.5396 117.6265 118.2743 119.0500 119.2851 119.7873 119.8702 120.1128 120.4602 120.6141 121.0142 121.3904 121.8760 122.2480 122.4430 122.7296 123.3942 123.6353 123.9202 124.7004 125.0335 125.3134 125.9649 126.1999 126.4269 127.4717 127.6624 128.1662 128.6312 129.1050 129.4843 130.1073 130.5227 130.5660 130.7559 132.0409 132.2438 132.2807 132.4358 132.7888 133.2399 133.3402 133.9197 134.3414 135.1326 135.2298 135.8291 136.2651 136.6382 137.0961 137.5103 137.8710 138.0095 138.5585 138.9571 139.8081 140.3822 140.7331 141.0137 141.6539 142.5001 142.8674 143.2929 143.3979 143.7049 144.2436 144.7544 145.1466 145.4791 145.7195 146.0303 146.5539 146.9296 147.2376 147.8316 148.4176 148.8296 148.8437 149.0713 149.4546 149.6597 149.8568 150.0179 150.3477 150.6468 151.0630 151.9749 152.4665 152.5943 152.9199 153.2654 153.8922 154.3270 154.4477 154.6725 154.9049 155.6514 155.8579 156.3916 156.6641 156.9644 157.3828 157.7895 158.1874 158.8234 159.6443 159.8085 159.8820 160.3289 161.0266 161.3331 161.6851 164.6063 166.6569 169.0276 170.5471 172.1387 172.3725 175.6496 177.1034 177.8324 178.5516 178.8435 182.4911 184.4414 186.4046 188.3518 188.4382 188.6062 194.9549 196.2526 196.4884 197.6005 201.9362 215.5766 620.0812 635.1472 635.8150 641.6336 642.6525 646.6964 647.6355 648.2808 649.8213 899.6345 907.9041 1200.2253 1201.1419 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H -0.011395 -0.451082 -0.482150 -0.104338 -0.108750 0.083547 -0.111474 -0.291278 0.315352 0.370545 -0.282212 0.189416 -0.231710 -0.198803 0.092182 0.079628 0.079526 0.097142 0.100167 0.100127 0.086666 0.077052 0.101068 0.182373 0.089747 0.114085 0.114570 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H 35.0114 8.4511 8.4822 7.1043 7.1088 5.9165 6.1115 6.2913 5.6846 5.6295 6.2822 5.8106 6.2317 6.1988 0.9078 0.9204 0.9205 0.9029 0.8998 0.8999 0.9133 0.9229 0.8989 0.8176 0.9103 0.8859 0.8854 35.0000 8.0000 8.0000 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 -0.0114 -0.4511 -0.4822 -0.1043 -0.1088 0.0835 -0.1115 -0.2913 0.3154 0.3705 -0.2822 0.1894 -0.2317 -0.1988 0.0922 0.0796 0.0795 0.0971 0.1002 0.1001 0.0867 0.0771 0.1011 0.1824 0.0897 0.1141 0.1146 1.2609 2.0780 2.0314 3.1783 3.3163 3.7487 3.8261 3.9274 4.2266 4.3512 3.9428 3.7690 3.8833 3.9374 1.0422 1.0091 1.0240 1.0161 1.0040 1.0023 1.0044 1.0042 1.0044 1.0140 1.0129 0.9989 0.9987 1.2609 2.0780 2.0314 3.1783 3.3163 3.7487 3.8261 3.9274 4.2266 4.3512 3.9428 3.7690 3.8833 3.9374 1.0422 1.0091 1.0240 1.0161 1.0040 1.0023 1.0044 1.0042 1.0044 1.0140 1.0129 0.9989 0.9987 -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 1.2844 1.9867 1.9372 0.8267 1.1372 1.1647 1.1468 1.1958 0.9365 0.9341 0.9405 1.0097 0.9252 0.9990 1.0009 0.9903 0.9943 0.9908 1.0587 0.9939 0.9926 0.9963 1.5717 0.9480 0.9887 0.9764 0.9766 0 12 1 8 2 9 3 5 3 8 3 9 4 9 4 11 4 23 5 6 5 7 5 14 6 10 6 15 6 16 7 17 7 18 7 19 8 12 10 20 10 21 10 22 11 12 11 13 13 24 13 25 13 26 -0.012636099 -3185.101444424557 -46.06118 46.67184 0.61066 -8.15497 6.05006 -2.10490 -3.27760 2.91112 -0.36648 2.22212 5.64819