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:2.7752,.5412,.143;.0423,1.8313,.2029;-2.552,-1.9164,-.0653;-1.3061,-.004,.0649;-.3153,-2.1028,-.052;-2.5131,.8566,.1016;-3.322,.768,-1.1943;-3.3259,.6347,1.3695;-.0557,.6236,.1218;-1.4709,-1.3656,-.02;-4.2886,1.9347,-1.3433;.946,-1.6018,-.0088;1.0894,-.2613,.0766;2.0609,-2.5862,-.059;-2.1126,1.8662,.1532;-3.8752,-.1697,-1.245;-2.6292,.7747,-2.0401;-2.6912,.6978,2.2546;-4.0769,1.4195,1.4627;-3.8427,-.3229,1.3821;-5.0541,1.9401,-.5662;-3.7702,2.895,-1.3066;-4.8068,1.8794,-2.3014;-.4442,-3.1035,-.1149;2.7001,-2.4037,-.9228;1.6902,-3.6074,-.1252;2.6836,-2.5119,.8323; 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 1275.4464039064 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 3.803e-05 Time for diagonalization 0.089 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.161 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:2.7752,.5412,.143;.0423,1.8313,.2029;-2.552,-1.9164,-.0653;-1.3061,-.004,.0649;-.3153,-2.1028,-.052;-2.5131,.8565,.1016;-3.322,.768,-1.1943;-3.3259,.6347,1.3695;-.0557,.6236,.1218;-1.4709,-1.3656,-.02;-4.2886,1.9347,-1.3433;.946,-1.6018,-.0088;1.0894,-.2613,.0766;2.0609,-2.5862,-.059;-2.1126,1.8662,.1532;-3.8752,-.1697,-1.245;-2.6292,.7747,-2.0401;-2.6912,.6978,2.2546;-4.0769,1.4195,1.4627;-3.8427,-.3229,1.3821;-5.0541,1.9401,-.5662;-3.7702,2.895,-1.3065;-4.8068,1.8794,-2.3014;-.4442,-3.1035,-.1149;2.7001,-2.4037,-.9228;1.6902,-3.6074,-.1252;2.6836,-2.5119,.8323; 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:2.7752,.5412,.143;.0423,1.8313,.2029;-2.552,-1.9164,-.0653;-1.3061,-.004,.0649;-.3153,-2.1028,-.052;-2.5131,.8566,.1016;-3.322,.768,-1.1943;-3.3259,.6347,1.3695;-.0557,.6236,.1218;-1.4709,-1.3656,-.02;-4.2886,1.9347,-1.3433;.946,-1.6018,-.0088;1.0894,-.2613,.0766;2.0609,-2.5862,-.059;-2.1126,1.8662,.1532;-3.8752,-.1697,-1.245;-2.6292,.7747,-2.0401;-2.6912,.6978,2.2546;-4.0769,1.4195,1.4627;-3.8427,-.3229,1.3821;-5.0541,1.9401,-.5662;-3.7702,2.895,-1.3066;-4.8068,1.8794,-2.3014;-.4442,-3.1035,-.1149;2.7001,-2.4037,-.9228;1.6902,-3.6074,-.1252;2.6836,-2.5119,.8323; 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! ( 0.2s) GEPOL surface points 949 GEPOL Volume 1903.6692 GEPOL Surface-area 936.6870 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.2s -3185.08789341 1275.44640391 -4460.53429731 -6948.77217542 2488.23787810 -0.02616720 -6363.88895692 3178.80106352 2.00197774 66.000179852725 66.000179852725 132.000359705450 -128.501883178081 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 -13141.2805 -1703.8642 -1535.2100 -1535.1337 -1535.1290 -522.8852 -522.8529 -394.1698 -394.1509 -283.8566 -283.1416 -282.1378 -281.1149 -280.7282 -279.9480 -279.3592 -279.1518 -279.0866 -239.8653 -180.7216 -180.4107 -180.3980 -74.9307 -74.8444 -74.8337 -74.5769 -74.5768 -32.8920 -32.0024 -30.0742 -28.9747 -26.2145 -25.0532 -24.1813 -23.1544 -22.6179 -21.3494 -20.9015 -20.1288 -19.1206 -18.5166 -17.5949 -16.5118 -15.9182 -15.6450 -15.3197 -14.9269 -14.8076 -14.4599 -14.3150 -14.0038 -13.9003 -13.6298 -13.3243 -13.0115 -12.5235 -12.4616 -12.1671 -11.6509 -11.4489 -11.2666 -10.5993 -10.5641 -10.1577 -10.1487 -8.6692 0.9312 2.2042 2.3714 3.1950 3.5299 4.2351 4.3573 4.4226 4.6486 5.0601 5.2167 5.3795 5.4505 5.5255 5.7345 5.7709 5.9103 6.1848 6.4428 6.6772 7.0127 7.1732 7.3842 7.4687 7.6513 7.8813 7.9885 8.1391 8.3202 8.4761 8.6436 8.7473 8.9449 9.1362 9.4468 9.5352 9.6016 9.8467 9.9562 10.2314 10.2577 10.4328 10.7322 10.8503 11.2627 11.3965 11.6496 11.9460 12.2785 12.3136 12.7494 12.8319 12.9346 13.1437 13.3633 13.6114 13.7040 13.7880 14.0910 14.1503 14.3382 14.4457 14.7070 14.8758 14.9148 14.9617 15.1326 15.2244 15.3137 15.3766 15.4916 15.8486 15.9673 16.0804 16.2690 16.7122 16.9971 17.0877 17.3541 17.5024 17.9186 18.0507 18.2192 18.4763 18.6029 18.8895 18.8957 19.3761 19.6496 19.8473 20.3474 20.5230 20.6627 21.0351 21.1010 21.3763 21.7014 22.0825 22.2359 22.4678 23.1291 23.5700 23.7239 24.0599 24.4298 24.6548 24.8261 25.0257 25.2725 25.6950 25.8352 26.2873 26.6401 26.8107 26.8437 27.0055 27.4210 27.6291 27.7588 28.2527 28.4375 28.5161 28.6776 29.0100 29.2043 29.4628 29.7607 29.7705 30.0736 30.2374 30.5943 30.7860 30.9999 31.4862 31.5858 31.7321 31.9255 32.2475 32.5513 32.6851 32.9559 33.4972 33.7326 34.0294 34.1419 34.3207 34.7815 35.2861 35.4905 35.7691 35.9025 36.2119 36.3035 36.9091 37.3480 37.5936 37.7544 37.9701 38.3390 38.6064 38.8839 39.1297 39.5843 40.0381 40.2339 40.4296 40.5412 40.8431 40.9365 41.1166 41.2773 41.3354 41.5433 41.7573 41.8595 42.1669 42.2090 42.4900 42.7606 42.9480 43.0256 43.0398 43.4276 43.6499 43.8364 44.1603 44.2836 44.3832 44.6891 44.8630 45.0680 45.3168 45.3828 45.6263 45.7812 45.9607 46.2660 46.5092 46.6908 46.7418 46.9932 47.2654 47.4320 47.5544 47.6332 48.3920 48.5319 49.0968 49.3419 49.6745 49.7991 50.4243 50.4734 50.8971 51.3738 51.9531 52.1542 52.4169 53.0628 53.3274 53.6145 54.4086 54.6630 55.5151 56.3108 56.4130 56.8840 57.4841 57.5477 57.8400 58.4055 58.8652 59.5469 59.6969 60.0846 60.2957 60.5485 61.0548 61.5408 62.1385 62.9119 63.1850 64.0888 64.9673 65.4153 65.8169 66.4308 67.0114 67.2912 67.5963 68.1290 68.6104 69.1447 69.6562 70.0792 70.7331 71.0827 71.1767 71.3947 71.5966 71.8748 72.2175 72.2946 72.7382 73.3192 73.6396 73.6972 74.7311 75.3311 75.6109 75.8408 76.4986 76.7182 77.0899 77.6130 77.7748 78.2918 78.4060 78.6531 78.9322 79.3244 79.6338 79.8835 80.0351 80.3672 80.6191 80.8632 80.9766 81.4915 81.7584 81.8080 82.2092 82.3710 82.4390 82.8195 83.1879 83.3692 83.6319 83.9255 83.9954 84.4569 84.6020 84.8254 85.0530 85.4852 85.7298 86.0697 86.2585 86.5633 86.9072 87.3681 87.5162 87.6230 87.6481 88.1504 88.2252 88.4901 88.7975 88.9428 89.1218 89.2288 89.6898 89.9683 90.1980 90.4532 91.0019 91.1859 91.6064 91.7532 92.0975 92.2378 92.3187 92.5789 93.0917 93.2162 93.3205 93.8352 93.9857 94.4884 94.5575 94.7822 95.1004 95.2780 95.4404 95.7417 96.3461 96.6107 96.8243 96.9207 97.2945 97.5933 98.1039 98.1418 98.3225 98.6141 98.6551 99.0743 99.6466 99.7743 100.0014 100.7335 100.8693 101.1509 101.1890 101.7834 101.8480 102.4280 102.8822 103.0312 103.2521 103.3615 103.7129 104.1596 104.6328 104.7945 105.1320 105.8029 106.3487 106.8456 107.0994 107.4460 107.8533 108.1110 108.2707 108.6273 108.9455 109.0569 109.2217 109.5463 109.6709 109.7091 110.3853 110.8742 111.0937 111.2263 111.4864 111.7814 112.1694 112.4202 112.6081 112.6920 112.9541 113.2331 113.4404 113.9568 114.1121 114.4472 114.9693 115.0205 115.0967 115.3579 115.7320 115.7808 116.0966 116.2928 116.4963 116.7239 117.1346 117.1758 117.5818 117.7019 117.9611 118.2845 118.7904 119.7635 119.8094 120.4104 120.6937 120.8198 121.2924 121.4757 122.1755 122.3661 122.5093 123.0532 123.3279 123.5804 123.8366 124.5525 124.9940 125.3977 126.3195 126.8908 126.9291 127.4142 127.5864 128.1348 128.2324 129.2256 129.9491 130.2020 130.5240 130.7057 130.8416 131.1811 131.8018 132.2312 132.3830 132.7471 132.9714 133.1820 134.1619 134.3152 134.7859 135.5432 135.8139 135.9876 136.0692 136.7352 137.2114 137.4471 137.8722 138.7524 139.2709 139.5360 140.0709 140.3426 141.7300 142.2763 142.5701 143.2301 143.2705 143.3915 143.8581 143.9267 144.6463 144.9459 145.1786 145.7682 145.9315 146.3542 147.1425 147.1960 147.9450 148.3784 148.6978 148.7909 149.2164 149.4104 149.5333 150.0661 150.3602 150.4427 150.6046 150.7975 151.5824 151.8938 152.1319 153.0415 153.2414 153.6576 153.9478 154.2644 154.8057 155.1589 155.3715 155.6746 155.8336 156.4611 157.1818 157.5370 158.1462 158.4718 158.8022 159.1292 159.8281 160.0617 160.4312 160.8514 161.3700 161.6727 164.6147 166.5871 168.9648 170.4690 172.1030 172.2794 175.6302 176.9175 177.8500 178.5707 178.7871 182.5412 184.4470 186.4626 188.1885 188.4920 188.5746 194.9997 196.2820 196.5550 197.5665 202.0198 215.5289 620.0498 635.2061 635.8895 640.5158 642.9021 646.1433 647.6555 648.8016 649.9101 899.6218 907.7433 1199.3131 1201.1361 -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 -0.012507 -0.457878 -0.482753 -0.101538 -0.110234 0.092489 -0.101218 -0.291321 0.330588 0.374453 -0.281770 0.188063 -0.240705 -0.198675 0.081592 0.075949 0.078257 0.099424 0.100592 0.098760 0.080789 0.084016 0.093969 0.181940 0.114441 0.089390 0.113885 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 35.0125 8.4579 8.4828 7.1015 7.1102 5.9075 6.1012 6.2913 5.6694 5.6255 6.2818 5.8119 6.2407 6.1987 0.9184 0.9241 0.9217 0.9006 0.8994 0.9012 0.9192 0.9160 0.9060 0.8181 0.8856 0.9106 0.8861 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 -0.0125 -0.4579 -0.4828 -0.1015 -0.1102 0.0925 -0.1012 -0.2913 0.3306 0.3745 -0.2818 0.1881 -0.2407 -0.1987 0.0816 0.0759 0.0783 0.0994 0.1006 0.0988 0.0808 0.0840 0.0940 0.1819 0.1144 0.0894 0.1139 1.2594 2.0765 2.0309 3.2041 3.3185 3.7431 3.8544 3.9238 4.2246 4.3500 3.9490 3.7661 3.8912 3.9373 1.0484 1.0250 1.0094 1.0056 1.0010 1.0150 1.0003 1.0004 1.0027 1.0142 0.9988 1.0130 0.9988 1.2594 2.0765 2.0309 3.2041 3.3185 3.7431 3.8544 3.9238 4.2246 4.3500 3.9490 3.7661 3.8912 3.9373 1.0484 1.0250 1.0094 1.0056 1.0010 1.0150 1.0003 1.0004 1.0027 1.0142 0.9988 1.0130 0.9988 -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 1.2827 1.9863 1.9381 0.8361 1.1439 1.1679 1.1488 1.1955 0.9365 0.9402 0.9388 1.0110 0.9303 0.9999 1.0004 0.9920 0.9878 0.9901 1.0606 0.9938 0.9970 0.9986 1.5755 0.9479 0.9770 0.9886 0.9768 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 -0.011951282 -3185.099844689262 -50.44113 51.05936 0.61823 -5.64151 3.47169 -2.16982 -3.70349 3.53066 -0.17282 2.26279 5.75154