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:2.669,.6282,.1559;-.1303,1.697,-.2362;-2.4465,-2.2359,-.1794;-1.3381,-.2296,-.2088;-.2161,-2.2464,.0667;-2.6134,.5033,-.4021;-2.9304,1.428,.7752;-2.6747,1.1756,-1.7663;-.1437,.4878,-.1409;-1.4109,-1.6028,-.1129;-4.3991,1.8284,.8034;1.003,-1.6507,.1527;1.0545,-.3056,.0518;2.174,-2.547,.3529;-3.3721,-.2762,-.3989;-2.3101,2.3233,.7465;-2.6911,.9047,1.7048;-2.0091,2.0318,-1.8502;-2.4309,.468,-2.5599;-3.6907,1.5225,-1.9546;-4.6095,2.4381,1.6826;-4.6858,2.417,-.069;-5.0539,.9557,.846;-.2746,-3.2528,.1391;2.686,-2.3111,1.2856;2.8946,-2.4307,-.4562;1.8757,-3.5931,.389; 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 1279.8835074855 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 3.614e-05 Time for diagonalization 0.128 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.098 sec Total time needed 0.227 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:2.669,.6282,.1559;-.1303,1.697,-.2362;-2.4465,-2.2359,-.1794;-1.3381,-.2296,-.2088;-.2161,-2.2464,.0667;-2.6134,.5033,-.4021;-2.9304,1.428,.7752;-2.6747,1.1756,-1.7663;-.1437,.4878,-.1409;-1.4109,-1.6028,-.1129;-4.3991,1.8284,.8034;1.003,-1.6507,.1527;1.0545,-.3056,.0518;2.174,-2.547,.3529;-3.3721,-.2762,-.3989;-2.3101,2.3233,.7465;-2.6911,.9047,1.7048;-2.0091,2.0318,-1.8502;-2.4309,.468,-2.5599;-3.6907,1.5225,-1.9546;-4.6095,2.4381,1.6826;-4.6858,2.417,-.069;-5.0539,.9557,.846;-.2746,-3.2528,.1391;2.686,-2.3111,1.2856;2.8946,-2.4307,-.4562;1.8757,-3.5931,.389; 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:2.669,.6282,.1559;-.1303,1.697,-.2362;-2.4465,-2.2359,-.1794;-1.3381,-.2296,-.2088;-.2161,-2.2464,.0667;-2.6134,.5033,-.4021;-2.9304,1.428,.7752;-2.6747,1.1756,-1.7663;-.1437,.4878,-.1409;-1.4109,-1.6028,-.1129;-4.3991,1.8284,.8034;1.003,-1.6507,.1527;1.0545,-.3056,.0518;2.174,-2.547,.3529;-3.3721,-.2762,-.3989;-2.3101,2.3233,.7465;-2.6911,.9047,1.7048;-2.0091,2.0318,-1.8502;-2.4309,.468,-2.5599;-3.6907,1.5225,-1.9546;-4.6095,2.4381,1.6826;-4.6858,2.417,-.069;-5.0539,.9557,.846;-.2746,-3.2528,.1391;2.686,-2.3111,1.2856;2.8946,-2.4307,-.4562;1.8757,-3.5931,.389; 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 993 GEPOL Volume 1904.8122 GEPOL Surface-area 936.8889 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.3s -3185.08762595 1279.88350749 -4464.97113343 -6957.67944445 2492.70831101 -0.02608622 -6363.89132585 3178.80369990 2.00197682 66.000071649284 66.000071649284 132.000143298567 -128.502433691046 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 -13141.2766 -1703.8602 -1535.2055 -1535.1297 -1535.1254 -522.9457 -522.7759 -394.1879 -394.1509 -283.9013 -283.0890 -282.1191 -281.1016 -280.7454 -279.9448 -279.3463 -279.1396 -279.0813 -239.8609 -180.7169 -180.4066 -180.3938 -74.9262 -74.8397 -74.8293 -74.5730 -74.5728 -32.9090 -31.9760 -30.0850 -28.9689 -26.2101 -25.0549 -24.1864 -23.1512 -22.6203 -21.1989 -21.0287 -20.1362 -19.0310 -18.6097 -17.5753 -16.5222 -15.9122 -15.6263 -15.3280 -14.9254 -14.8134 -14.4152 -14.3231 -14.1829 -13.7742 -13.5185 -13.3394 -13.0008 -12.5314 -12.4389 -12.1947 -11.6801 -11.4527 -11.2630 -10.6841 -10.5239 -10.1463 -10.0704 -8.6689 0.9433 2.2171 2.3804 3.1647 3.5822 4.1865 4.3815 4.4246 4.6364 5.0644 5.2836 5.4064 5.4394 5.5234 5.6470 5.8007 5.8830 6.2228 6.4532 6.7208 6.8253 7.2940 7.4963 7.5707 7.6906 7.7930 7.9260 7.9715 8.1343 8.5359 8.7534 8.7892 8.9907 9.1712 9.3209 9.5874 9.7748 9.8498 9.9699 10.0717 10.2364 10.3318 10.7088 10.9028 11.2452 11.4269 11.7176 11.7524 12.4043 12.5491 12.7325 12.8784 12.9877 13.1263 13.2894 13.5632 13.6167 13.8831 14.0185 14.3037 14.4688 14.5314 14.6121 14.8424 14.8748 14.9348 14.9810 15.1408 15.3630 15.4397 15.5619 15.8628 16.0325 16.1892 16.4168 16.5630 16.8301 16.9807 17.4080 17.5988 17.6896 17.9319 18.5657 18.6045 18.7989 18.8384 18.9907 19.5600 19.6355 19.8514 19.9510 20.4886 20.5633 20.8173 21.1115 21.2628 21.8992 22.3559 22.5948 22.8318 22.9198 23.3175 23.5136 23.9898 24.3311 24.6324 24.7904 25.3155 25.5098 25.6201 25.8679 26.1246 26.2513 26.7249 26.8927 27.0120 27.2635 27.4050 27.8189 28.3279 28.4636 28.7147 28.8945 28.9918 29.1801 29.5051 29.7666 29.9266 30.0338 30.0722 30.6728 30.7944 31.1717 31.4550 31.5016 31.8702 32.1563 32.2471 32.3844 32.7329 32.8701 33.6343 33.8040 33.9551 34.1325 34.6358 34.8190 34.8411 35.5944 35.8507 36.1067 36.3833 36.5426 36.8114 37.0661 37.7679 37.8747 38.0915 38.3341 38.6796 38.7544 39.0831 39.4483 39.9880 40.0324 40.2646 40.4903 40.7918 41.1443 41.2238 41.2309 41.3257 41.6476 41.8195 41.9473 42.1176 42.1621 42.1890 42.6735 43.0242 43.1420 43.2241 43.2696 43.5412 43.7625 43.9822 44.1925 44.4862 44.7721 44.9035 45.1220 45.2860 45.4835 45.7000 45.8384 45.9734 46.1777 46.3672 46.4670 46.6670 46.9851 47.3479 47.4034 47.6112 48.0128 48.5086 48.5981 49.0774 49.4568 49.5208 49.8415 50.1763 50.5966 50.7973 51.2028 52.0860 52.4516 52.5977 53.1522 53.4300 53.6758 54.2005 54.9456 55.4202 56.0992 56.5146 56.9302 57.2715 57.4944 57.9343 58.4207 58.9157 59.4128 59.6658 59.9347 60.2429 60.6534 61.3018 62.1628 62.2564 62.9962 63.6521 63.7772 65.0662 65.6924 65.8724 66.1011 66.7954 67.4276 67.6035 67.8315 68.6465 69.4752 69.9341 70.2665 70.4769 70.8831 71.0815 71.3796 71.8269 71.8691 72.1449 72.2903 72.5036 72.9669 73.7295 74.3531 74.6632 75.1670 75.4189 75.8468 76.3151 76.6325 77.1711 77.5750 77.7597 78.0740 78.4066 78.6977 79.0049 79.3728 79.5945 79.6484 80.1904 80.6091 80.6632 80.9361 81.3833 81.4336 81.7035 81.8727 82.0194 82.1685 82.5549 82.9086 83.2992 83.5321 83.6469 83.8400 84.0438 84.3163 84.4486 84.8129 84.9765 85.2908 85.8186 86.0066 86.2803 86.6478 86.7511 87.1947 87.5134 87.7217 87.9537 88.0492 88.2370 88.4412 88.5487 88.9770 89.2714 89.3556 89.7715 90.0280 90.3084 90.4777 90.5906 91.1837 91.3120 91.5600 92.0354 92.2653 92.7103 92.8567 93.0171 93.1912 93.5694 93.9797 94.0809 94.3334 94.4953 94.8198 95.2420 95.3926 95.6018 96.1606 96.2706 96.5823 96.7186 97.1444 97.2888 97.4840 97.9507 98.1388 98.4048 98.6022 98.9563 99.0950 99.4111 99.6177 99.9964 100.0499 100.7683 100.9501 101.5510 101.8224 101.9251 102.3880 102.6995 103.0140 103.1801 103.5362 104.0875 104.4129 104.6976 105.0740 105.3451 105.5896 105.8636 106.8452 107.2404 107.4332 107.6653 108.0218 108.3587 108.4791 108.7619 108.9327 109.2492 109.5305 109.7865 109.9166 110.0729 110.7169 111.1821 111.3464 111.5627 111.6558 111.9862 112.3962 112.7638 112.8531 113.0344 113.4581 113.7271 114.0607 114.2363 114.5693 114.8432 114.9116 115.0319 115.3232 115.4766 115.9033 116.2239 116.3383 116.6557 116.7771 117.0370 117.2530 117.4956 117.7915 118.0896 118.3467 118.9533 119.6712 119.9177 120.5182 120.5540 120.8564 121.1471 121.6715 122.0596 122.5132 122.6746 122.8784 123.2458 123.3968 123.7342 124.4728 124.6862 125.6684 125.9007 126.3564 127.1863 127.5481 127.8150 128.4471 128.6117 129.2736 129.7499 130.0962 130.4206 130.6252 130.8615 131.5774 131.8536 132.1396 132.2457 132.5218 132.8759 133.4117 133.9332 134.1342 134.5832 135.3702 135.5462 136.1041 136.2768 136.9180 137.2833 137.3455 138.1328 138.8183 139.0827 139.3648 140.1536 140.4344 141.1303 141.9004 142.7214 143.2879 143.5001 143.6969 143.7763 144.2303 144.4547 144.8986 145.2499 145.5473 146.0928 146.6242 147.1489 147.2283 147.7321 148.0208 148.8236 148.9326 149.1588 149.3941 149.5476 150.0370 150.2832 150.5219 150.9495 151.1698 151.5061 151.5734 152.4014 152.5460 153.3556 153.6888 153.9898 154.2036 154.7200 154.8974 155.2948 155.6750 155.9262 156.5156 157.1584 157.8025 158.0350 158.5463 158.8166 159.1819 159.8097 160.1908 160.7881 161.0076 161.3002 161.3563 164.8255 166.7412 169.0273 169.9784 172.0253 172.1759 175.1563 176.6997 177.8597 178.7853 179.0052 182.6912 184.5159 186.5140 188.0352 188.5293 188.7321 194.7977 195.9228 196.7914 198.1217 202.0781 215.6020 620.0567 635.1744 635.7764 640.7711 642.8630 646.2257 647.6519 649.0675 649.2980 900.0067 907.5352 1198.8742 1201.0372 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 -0.012537 -0.451429 -0.490350 -0.089653 -0.113795 0.090247 -0.103727 -0.292427 0.323591 0.378583 -0.280254 0.180296 -0.233502 -0.198420 0.082740 0.077062 0.076137 0.099993 0.099107 0.099813 0.094714 0.081080 0.082973 0.182322 0.114186 0.113626 0.089624 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 8.4514 8.4903 7.0897 7.1138 5.9098 6.1037 6.2924 5.6764 5.6214 6.2803 5.8197 6.2335 6.1984 0.9173 0.9229 0.9239 0.9000 0.9009 0.9002 0.9053 0.9189 0.9170 0.8177 0.8858 0.8864 0.9104 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 -0.4514 -0.4903 -0.0897 -0.1138 0.0902 -0.1037 -0.2924 0.3236 0.3786 -0.2803 0.1803 -0.2335 -0.1984 0.0827 0.0771 0.0761 0.1000 0.0991 0.0998 0.0947 0.0811 0.0830 0.1823 0.1142 0.1136 0.0896 1.2615 2.0677 2.0297 3.1996 3.3139 3.7458 3.8553 3.9231 4.2168 4.3408 3.9446 3.7819 3.9210 3.9367 1.0419 1.0252 1.0107 1.0154 1.0064 1.0010 1.0026 1.0006 1.0003 1.0137 0.9987 0.9990 1.0130 1.2615 2.0677 2.0297 3.1996 3.3139 3.7458 3.8553 3.9231 4.2168 4.3408 3.9446 3.7819 3.9210 3.9367 1.0419 1.0252 1.0107 1.0154 1.0064 1.0010 1.0026 1.0006 1.0003 1.0137 0.9987 0.9990 1.0130 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 1.2892 1.9743 1.9387 0.8465 1.1366 1.1691 1.1481 1.1925 0.9378 0.9380 0.9374 1.0123 0.9294 1.0000 1.0015 0.9903 0.9919 0.9871 1.0639 0.9986 0.9935 0.9966 1.5920 0.9484 0.9764 0.9771 0.9887 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 -0.011991702 -3185.099617650580 -47.11541 47.90382 0.78841 -4.73024 2.69032 -2.03992 -1.91755 2.20811 0.29056 2.20620 5.60771