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:2.5769,.7156,.1139;-.2116,1.7563,-.2358;-2.522,-2.1766,-.3435;-1.4161,-.1684,-.2974;-.2934,-2.1903,-.0873;-2.6902,.5708,-.4657;-3.0397,1.4274,.7496;-2.7476,1.3352,-1.7801;-.2242,.5446,-.1913;-1.4875,-1.5459,-.2507;-3.0155,.6632,2.0649;.9304,-1.5996,.0274;.9817,-.2524,-.0243;2.0611,-2.5487,.1992;-3.4454,-.2092,-.5235;-4.0517,1.7999,.5729;-2.3977,2.3062,.8103;-2.4847,.6926,-2.622;-3.7724,1.6732,-1.9397;-2.103,2.2112,-1.7978;-2.0115,.3264,2.3306;-3.3647,1.2948,2.8823;-3.6628,-.216,2.0311;-.348,-3.1992,-.0478;2.1081,-3.229,-.6526;1.9044,-3.1531,1.094;3.0209,-2.0531,.2898; 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 1295.1385093266 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 3.401e-05 Time for diagonalization 0.135 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.078 sec Total time needed 0.215 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:2.5769,.7156,.1139;-.2116,1.7563,-.2358;-2.522,-2.1766,-.3435;-1.4161,-.1684,-.2974;-.2934,-2.1903,-.0873;-2.6902,.5708,-.4657;-3.0397,1.4274,.7496;-2.7476,1.3352,-1.7801;-.2242,.5446,-.1913;-1.4875,-1.5459,-.2507;-3.0155,.6632,2.0649;.9304,-1.5996,.0274;.9817,-.2524,-.0243;2.0611,-2.5487,.1992;-3.4454,-.2092,-.5235;-4.0517,1.7999,.5729;-2.3977,2.3062,.8103;-2.4847,.6926,-2.622;-3.7724,1.6732,-1.9397;-2.103,2.2112,-1.7978;-2.0115,.3264,2.3306;-3.3647,1.2948,2.8823;-3.6628,-.216,2.0311;-.348,-3.1992,-.0478;2.1081,-3.229,-.6526;1.9044,-3.1531,1.094;3.0209,-2.0531,.2898; 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:2.5769,.7156,.1139;-.2116,1.7563,-.2358;-2.522,-2.1766,-.3435;-1.4161,-.1684,-.2974;-.2934,-2.1903,-.0873;-2.6902,.5708,-.4657;-3.0397,1.4274,.7496;-2.7476,1.3352,-1.7801;-.2242,.5446,-.1913;-1.4875,-1.5459,-.2507;-3.0155,.6632,2.0649;.9304,-1.5996,.0274;.9817,-.2524,-.0243;2.0611,-2.5487,.1992;-3.4454,-.2092,-.5235;-4.0517,1.7999,.5729;-2.3977,2.3062,.8103;-2.4847,.6926,-2.622;-3.7724,1.6732,-1.9397;-2.103,2.2112,-1.7978;-2.0115,.3264,2.3306;-3.3647,1.2948,2.8823;-3.6628,-.216,2.0311;-.348,-3.1992,-.0478;2.1081,-3.229,-.6526;1.9044,-3.1531,1.094;3.0209,-2.0531,.2898; 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 1025 GEPOL Volume 1922.0513 GEPOL Surface-area 929.0135 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.3s -3185.08820978 1295.13850933 -4480.22671911 -6988.25819456 2508.03147545 -0.02573860 -6363.89041560 3178.80220581 2.00197748 66.000045121691 66.000045121691 132.000090243383 -128.502414987961 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 -13141.2831 -1703.8658 -1535.2116 -1535.1341 -1535.1315 -522.9469 -522.8237 -394.1606 -394.1449 -283.9039 -283.1257 -282.1353 -281.1922 -280.7339 -279.9105 -279.3457 -279.1437 -279.0967 -239.8666 -180.7254 -180.4097 -180.3989 -74.9339 -74.8455 -74.8367 -74.5763 -74.5762 -32.9186 -32.0181 -30.0786 -28.9843 -26.1861 -25.0398 -24.2066 -23.1790 -22.7368 -21.1622 -20.9305 -20.1001 -19.0965 -18.7195 -17.5006 -16.6189 -15.9582 -15.6486 -15.0920 -14.9871 -14.6211 -14.4568 -14.2296 -14.2105 -13.9309 -13.6939 -13.5146 -13.0635 -12.5550 -12.2946 -11.9033 -11.7636 -11.5997 -11.2604 -10.6817 -10.5157 -10.1751 -10.0714 -8.7211 0.8926 2.2241 2.3373 3.1212 3.6995 4.0179 4.3048 4.5382 4.8114 4.9616 5.1941 5.2651 5.3920 5.5364 5.8612 6.0640 6.1504 6.3302 6.3785 6.4851 6.6862 6.7922 7.1230 7.2901 7.5822 7.6597 7.8438 8.1894 8.4774 8.5434 8.6442 8.8975 8.9333 9.1186 9.2323 9.3648 9.7658 9.8802 10.0669 10.1221 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40.1442 40.3291 40.6611 40.8966 41.0188 41.2197 41.4804 41.7462 41.9136 41.9990 42.0913 42.5054 42.7398 42.7892 42.9132 43.0456 43.2685 43.3627 43.5896 43.8667 43.9661 44.2206 44.3105 44.4912 44.6489 44.8176 45.1301 45.5544 45.7834 46.0168 46.0778 46.1889 46.3006 46.6064 46.9152 47.2030 47.3696 47.7933 48.1205 48.3794 48.8447 48.9324 49.2444 49.4603 49.9735 50.3120 50.6668 50.7491 50.9631 51.3520 52.0165 52.1078 52.5737 53.0877 53.9579 54.3343 54.4316 54.7773 55.8973 56.1288 56.6970 57.2486 57.4487 57.9255 58.1056 58.4071 58.4571 59.4666 59.8263 60.1410 60.3381 60.9443 61.3975 62.1325 62.5371 62.8926 63.5624 64.2449 64.3269 64.9765 65.7546 66.1508 66.8123 67.4173 67.6913 68.3966 69.3732 69.6584 69.8343 70.2303 70.5764 70.8632 71.0088 71.3006 71.4912 72.1255 72.3361 73.0869 73.2553 73.7464 73.9988 74.2228 74.7605 75.1221 75.4573 76.2523 76.5900 76.8576 77.2429 77.7991 78.1153 78.2347 78.3654 78.5257 78.6924 79.1267 79.4662 79.6761 79.9524 80.6379 81.1143 81.2470 81.4833 81.5466 81.6542 81.6994 82.0186 82.2020 82.4923 82.8126 82.8918 83.1681 83.5689 83.9922 84.2296 84.4759 84.6299 84.7258 85.1292 85.5785 85.6732 85.9902 86.0690 86.4317 86.7940 87.0410 87.2505 87.6533 87.7617 88.0386 88.2048 88.4074 88.4290 89.0107 89.3857 89.4479 89.6892 90.0041 90.3872 90.4883 90.8059 91.0080 91.5705 91.7620 92.1915 92.7002 92.8222 93.1264 93.3455 93.5930 93.6312 94.0730 94.1566 94.6338 95.0252 95.2587 95.5046 95.7238 95.9122 96.1677 96.4171 96.7850 97.0858 97.2985 97.3694 97.4793 97.9076 98.0363 98.4971 99.0700 99.1820 99.3584 99.4731 99.6400 99.8993 100.3933 100.5844 100.7556 101.4820 101.6985 101.9464 102.4036 102.5063 102.8700 103.3776 103.5103 103.8261 104.2871 104.5618 105.1936 105.5335 105.7363 105.9046 106.6383 106.8246 106.9098 107.7956 108.0521 108.3443 108.6715 108.8954 109.3107 109.5446 109.6544 109.8115 110.1318 110.5495 111.2720 111.4475 111.6906 111.7366 111.9641 112.1339 112.3980 112.7687 112.9123 113.1300 113.3703 113.4450 114.0029 114.2107 114.3854 114.5776 114.8658 114.9712 115.1752 115.4450 115.6831 116.0096 116.6575 116.7068 116.7910 117.1070 117.3979 117.6214 117.8590 118.2617 118.4510 119.0183 119.5088 119.7273 120.0016 120.5541 120.6702 121.1454 121.1956 121.5587 122.0185 122.4655 122.8218 123.5297 123.9510 124.6017 124.8051 125.3561 125.5487 125.8540 126.1720 126.7109 127.2751 127.4952 128.3262 128.5181 129.4043 129.6795 130.0921 130.6390 130.8054 131.2283 131.6515 131.8833 132.2979 132.4044 132.7051 132.9218 133.4639 133.6110 134.6161 134.6783 135.0427 135.4217 136.0489 136.3555 137.4000 137.6569 138.0093 138.0613 138.7497 138.9742 140.1610 140.3200 140.7972 140.9359 141.4869 142.3469 142.9719 143.4753 143.5329 143.9243 144.0662 144.7707 145.2170 145.3474 146.2548 146.4499 146.6210 146.9190 147.0963 147.8978 148.1316 148.4182 148.7821 149.2422 149.3309 149.6300 149.9543 150.2161 150.4158 150.7289 151.7360 152.1432 152.2985 152.5005 153.0711 153.3348 153.5062 153.8395 154.4312 154.5695 154.8584 155.1916 155.9972 156.2066 156.5813 156.8285 157.4181 157.6402 158.2223 158.6943 159.4521 159.7671 159.8547 160.5836 161.1127 161.2910 161.6490 164.9440 166.5709 169.0812 169.9699 172.1137 172.4451 175.3416 176.8522 177.7963 178.7697 179.0745 182.7713 184.6423 186.5101 188.2081 188.6083 188.6980 194.8239 195.9062 196.7504 198.1599 202.1647 215.2854 620.0402 634.5457 635.6604 641.4827 643.4643 646.6849 646.8494 648.6728 649.3560 900.3089 907.7839 1200.0053 1201.0865 -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 -0.013925 -0.444549 -0.484919 -0.089715 -0.124799 0.072685 -0.108908 -0.290690 0.303663 0.373892 -0.289165 0.164309 -0.193249 -0.219294 0.094641 0.081442 0.079903 0.098966 0.101158 0.097076 0.079641 0.101466 0.087345 0.183419 0.123293 0.122889 0.093423 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 35.0139 8.4445 8.4849 7.0897 7.1248 5.9273 6.1089 6.2907 5.6963 5.6261 6.2892 5.8357 6.1932 6.2193 0.9054 0.9186 0.9201 0.9010 0.8988 0.9029 0.9204 0.8985 0.9127 0.8166 0.8767 0.8771 0.9066 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 -0.0139 -0.4445 -0.4849 -0.0897 -0.1248 0.0727 -0.1089 -0.2907 0.3037 0.3739 -0.2892 0.1643 -0.1932 -0.2193 0.0946 0.0814 0.0799 0.0990 0.1012 0.0971 0.0796 0.1015 0.0873 0.1834 0.1233 0.1229 0.0934 1.2510 2.0732 2.0328 3.1681 3.3102 3.7600 3.8148 3.9253 4.2276 4.3413 3.9464 3.7995 3.8544 3.9193 1.0350 1.0084 1.0238 1.0051 1.0019 1.0162 1.0028 1.0047 1.0042 1.0115 0.9968 0.9969 1.0196 1.2510 2.0732 2.0328 3.1681 3.3102 3.7600 3.8148 3.9253 4.2276 4.3413 3.9464 3.7995 3.8544 3.9193 1.0350 1.0084 1.0238 1.0051 1.0019 1.0162 1.0028 1.0047 1.0042 1.0115 0.9968 0.9969 1.0196 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 1.2592 1.9746 1.9435 0.8396 1.1411 1.1551 1.1567 1.1927 0.9399 0.9309 0.9372 1.0117 0.9228 0.9978 1.0008 0.9942 0.9897 0.9916 1.0436 0.9926 0.9958 0.9941 1.5668 0.9584 0.9670 0.9677 0.9974 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 -0.012589100 -3185.100798883470 -43.38514 44.10654 0.72140 -8.29643 6.24531 -2.05112 1.20015 -1.01194 0.18821 2.18242 5.54727