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:2.6684,.6567,.0282;-.0561,1.8402,.4142;-2.6086,-1.9296,.0943;-1.3855,-.0041,.2614;-.3784,-2.0636,-.1027;-2.5987,.8275,.4543;-3.4974,.84,-.7809;-3.3309,.4896,1.7442;-.1436,.6405,.2531;-1.5366,-1.3589,.088;-2.7782,1.2643,-2.0519;.8796,-1.5453,-.1345;1.0126,-.2123,.0395;1.9559,-2.5456,-.3586;-2.2102,1.8362,.5692;-4.2994,1.5527,-.5683;-3.9835,-.1257,-.925;-2.652,.514,2.5978;-4.0981,1.2455,1.9202;-3.8223,-.4808,1.7213;-2.3026,2.2406,-1.9384;-2.0051,.553,-2.349;-3.4783,1.3371,-2.8853;-.5003,-3.0595,-.2303;1.9539,-3.2794,.4494;2.9444,-2.1025,-.4099;1.776,-3.0836,-1.2909; 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 1291.3826419633 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 3.497e-05 Time for diagonalization 0.123 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.095 sec Total time needed 0.219 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:2.6684,.6567,.0282;-.0561,1.8402,.4142;-2.6086,-1.9296,.0943;-1.3855,-.0041,.2614;-.3784,-2.0636,-.1027;-2.5987,.8275,.4543;-3.4974,.84,-.7809;-3.3309,.4896,1.7442;-.1436,.6405,.2531;-1.5366,-1.3589,.088;-2.7782,1.2643,-2.0519;.8796,-1.5453,-.1345;1.0126,-.2123,.0395;1.9559,-2.5456,-.3586;-2.2102,1.8362,.5692;-4.2994,1.5527,-.5683;-3.9835,-.1257,-.925;-2.652,.514,2.5978;-4.0981,1.2455,1.9202;-3.8223,-.4808,1.7213;-2.3026,2.2406,-1.9384;-2.0051,.553,-2.349;-3.4783,1.3371,-2.8853;-.5003,-3.0595,-.2303;1.9539,-3.2794,.4494;2.9444,-2.1025,-.4099;1.776,-3.0836,-1.2909; 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:2.6684,.6567,.0282;-.0561,1.8402,.4142;-2.6086,-1.9296,.0943;-1.3855,-.0041,.2614;-.3784,-2.0636,-.1027;-2.5987,.8275,.4543;-3.4974,.84,-.7809;-3.3309,.4896,1.7442;-.1436,.6405,.2531;-1.5366,-1.3589,.088;-2.7782,1.2643,-2.0519;.8796,-1.5453,-.1345;1.0126,-.2123,.0395;1.9559,-2.5456,-.3586;-2.2102,1.8362,.5692;-4.2994,1.5527,-.5683;-3.9835,-.1257,-.925;-2.652,.514,2.5978;-4.0981,1.2455,1.9202;-3.8223,-.4808,1.7213;-2.3026,2.2406,-1.9384;-2.0051,.553,-2.349;-3.4783,1.3371,-2.8853;-.5003,-3.0595,-.2303;1.9539,-3.2794,.4494;2.9444,-2.1025,-.4099;1.776,-3.0836,-1.2909; 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 1082 GEPOL Volume 1924.1212 GEPOL Surface-area 927.9938 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -3185.08850305 1291.38264196 -4476.47114502 -6980.72808683 2504.25694182 -0.02585096 -6363.88887885 3178.80037580 2.00197814 66.000090834983 66.000090834983 132.000181669966 -128.502057349779 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 -13141.2860 -1703.8688 -1535.2148 -1535.1370 -1535.1343 -522.8942 -522.8789 -394.1620 -394.1249 -283.8619 -283.1671 -282.1562 -281.2026 -280.7252 -279.9151 -279.3610 -279.1537 -279.0936 -239.8697 -180.7288 -180.4127 -180.4021 -74.9370 -74.8492 -74.8403 -74.5794 -74.5791 -32.9044 -32.0315 -30.0702 -28.9898 -26.1900 -25.0385 -24.2012 -23.1836 -22.7317 -21.3124 -20.7880 -20.1024 -19.1940 -18.6112 -17.5367 -16.6162 -15.9683 -15.6576 -15.0529 -14.9749 -14.5363 -14.4999 -14.3874 -14.0554 -13.8932 -13.7835 -13.5953 -13.0707 -12.5555 -12.3021 -11.8836 -11.7439 -11.6003 -11.2474 -10.5975 -10.5726 -10.1765 -10.1289 -8.7156 0.8793 2.2048 2.3361 3.1521 3.6456 4.0267 4.3990 4.5066 4.8141 5.0029 5.1811 5.2334 5.4060 5.5335 5.7774 5.9541 6.0856 6.3522 6.4511 6.5371 6.7451 6.9358 7.1855 7.2955 7.5363 7.7162 7.8787 8.0721 8.1824 8.5885 8.6912 8.8090 8.9837 9.1975 9.3089 9.4028 9.5484 10.1086 10.1761 10.2208 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40.3325 40.4331 40.5798 41.2029 41.2169 41.3260 41.5441 41.6336 41.7476 42.0747 42.1590 42.4080 42.6464 42.7894 42.9194 43.1587 43.2848 43.4162 43.5227 43.8504 44.0271 44.1669 44.3648 44.3853 44.5132 44.8081 45.2493 45.4479 45.7326 45.9739 46.1646 46.3719 46.6316 46.6487 46.7671 47.0270 47.2662 47.8093 48.0696 48.1008 48.3369 49.2125 49.4085 49.5719 49.9641 50.5607 50.6618 50.8576 50.9642 51.6001 52.0977 52.3856 52.5820 52.7363 53.3766 54.2128 54.3654 54.9388 56.1422 56.4274 56.7471 56.9796 57.4259 57.8252 58.1975 58.4236 58.8033 59.3838 59.7400 60.2044 60.2428 60.9694 61.5085 61.8426 61.9839 62.4369 63.0866 63.9840 64.5140 65.2225 65.4653 66.3872 67.0546 67.4144 68.0311 68.1682 69.1306 69.4947 70.0545 70.3789 70.4891 70.6264 70.9596 71.1038 71.8100 72.0104 72.6408 72.9280 73.3761 73.7015 73.8965 74.0772 74.9340 75.3984 75.8002 76.0928 76.4713 76.5975 77.0632 77.5654 77.9525 78.2272 78.4300 78.9031 79.2054 79.2754 79.5061 79.7159 80.0946 80.1663 80.6326 81.1225 81.4108 81.4663 81.6724 81.7872 82.0383 82.1605 82.4093 82.7643 82.9745 83.1023 83.4940 83.7162 84.1584 84.5920 84.7476 84.9709 85.1277 85.3999 85.5782 86.0259 86.2908 86.4524 86.6259 87.1653 87.4682 87.5634 87.7762 87.7965 88.1762 88.5975 88.6826 88.9992 89.2608 89.5915 89.6847 89.9400 90.1747 90.2786 90.9063 91.1427 91.6082 91.9611 92.0990 92.5523 92.7870 93.0557 93.1147 93.3800 93.7241 93.7718 94.3238 94.5208 94.9789 95.2359 95.3788 95.6271 95.8016 96.0292 96.1592 96.8722 96.9500 97.1135 97.4760 97.6478 98.0904 98.3448 98.5834 98.9221 98.9727 99.2286 99.5917 99.7077 99.7796 100.0431 100.5467 100.8761 101.6039 101.9639 102.2734 102.5151 102.6396 102.8658 103.3670 103.6141 103.7726 104.1252 104.3062 104.6620 105.1609 105.8054 106.0136 106.2877 106.8877 107.3744 107.9010 108.2166 108.4728 108.5971 108.9716 109.2075 109.5232 109.5565 109.9472 110.2142 110.6771 110.7819 111.2148 111.5074 111.6103 112.0280 112.1066 112.5953 112.6523 112.9054 113.1405 113.4316 113.5397 113.7797 114.0557 114.3268 114.5293 114.6513 114.9733 115.3667 115.5477 115.5768 116.0129 116.2628 116.5221 116.7827 117.1047 117.4070 117.6550 117.9838 118.3935 118.7781 119.1287 119.3037 119.5660 119.7982 120.5204 120.6736 121.1482 121.2761 121.5325 121.9932 122.6256 123.4911 123.8123 124.1970 124.5825 124.8274 125.0959 125.4066 125.6655 126.2192 126.5929 127.2565 127.4885 127.8574 128.6659 129.1984 129.4151 130.0689 130.3729 130.8698 131.0452 131.8897 132.1211 132.3143 132.4125 132.7684 133.0828 133.4901 133.7689 134.4621 135.0235 135.1658 135.2932 136.0535 136.3215 137.1710 137.5741 137.9025 138.1533 138.5259 138.9380 139.7582 140.3088 140.7795 141.0864 141.5680 142.5306 142.8609 143.4299 143.4834 143.7833 144.4776 144.8821 145.1365 145.7809 146.1963 146.4448 146.4970 146.7426 146.8352 147.9030 148.3417 148.6258 148.7253 149.0545 149.2917 149.5572 149.8773 150.1167 150.2897 150.9142 151.4714 151.9242 152.4610 152.7813 152.9521 153.1082 153.9496 154.1303 154.4240 154.6769 154.9162 155.3185 155.9079 156.2727 156.5515 156.8443 157.3557 157.4808 158.0662 158.8674 159.5537 159.7229 159.8441 160.1536 161.1180 161.2812 161.5752 164.5926 166.5710 169.0278 170.5973 172.1566 172.5400 175.6656 177.0885 177.7230 178.5630 178.9731 182.5659 184.5597 186.4093 188.3340 188.5815 188.6153 194.9723 196.2417 196.5012 197.6298 201.9831 215.2581 620.0837 634.4522 635.6520 641.6505 642.9071 646.6308 646.7956 648.2770 649.8927 899.8598 908.0001 1200.1605 1201.2215 -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 -0.012968 -0.448390 -0.482926 -0.104546 -0.122591 0.083161 -0.111698 -0.291091 0.321743 0.364564 -0.282193 0.171203 -0.201876 -0.220439 0.092618 0.079672 0.079567 0.100078 0.100158 0.097068 0.086756 0.077027 0.101116 0.183127 0.124937 0.094228 0.121694 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 35.0130 8.4484 8.4829 7.1045 7.1226 5.9168 6.1117 6.2911 5.6783 5.6354 6.2822 5.8288 6.2019 6.2204 0.9074 0.9203 0.9204 0.8999 0.8998 0.9029 0.9132 0.9230 0.8989 0.8169 0.8751 0.9058 0.8783 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 -0.0130 -0.4484 -0.4829 -0.1045 -0.1226 0.0832 -0.1117 -0.2911 0.3217 0.3646 -0.2822 0.1712 -0.2019 -0.2204 0.0926 0.0797 0.0796 0.1001 0.1002 0.0971 0.0868 0.0770 0.1011 0.1831 0.1249 0.0942 0.1217 1.2509 2.0782 2.0314 3.1790 3.3140 3.7494 3.8259 3.9276 4.2217 4.3593 3.9428 3.7872 3.8310 3.9190 1.0419 1.0091 1.0240 1.0040 1.0023 1.0162 1.0042 1.0043 1.0044 1.0121 0.9960 1.0196 0.9975 1.2509 2.0782 2.0314 3.1790 3.3140 3.7494 3.8259 3.9276 4.2217 4.3593 3.9428 3.7872 3.8310 3.9190 1.0419 1.0091 1.0240 1.0040 1.0023 1.0162 1.0042 1.0043 1.0044 1.0121 0.9960 1.0196 0.9975 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 1.2547 1.9792 1.9399 0.8258 1.1433 1.1595 1.1546 1.1970 0.9387 0.9340 0.9408 1.0099 0.9252 0.9989 1.0010 0.9942 0.9908 0.9903 1.0445 0.9939 0.9926 0.9962 1.5484 0.9587 0.9662 0.9976 0.9683 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 -0.012541162 -3185.101044214614 -46.12863 46.70767 0.57903 -8.78608 6.67895 -2.10714 -3.38906 3.02426 -0.36480 2.21549 5.63132