Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 F F F O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 379.2022095999997 AuxInfo=1/0/N:28,13,14,21,23,27,26,12,22,10,11,19,20,24,17,15,16,18,25,1,2,3,9,4,5,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFOO1O1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s4;/rC:-5.3275,-1.6716,-1.3278;-4.5693,-3.146,.0431;-5.1981,-1.2209,.7714;3.1207,1.1624,-1.9992;.7878,-1.4101,1.1678;.6334,1.2715,-2.0194;-.5028,2.4468,.4661;2.1803,2.7181,1.4925;-2.9955,-.0446,-.1154;4.3011,-.3378,-.6023;3.1475,-1.6292,.974;4.0496,-1.7985,-.2423;4.6744,.2801,.7651;3.8728,-.536,1.7963;3.0181,.2515,-1.0828;1.7946,-1.1011,.5531;1.7916,-.1559,-.566;.5885,.3869,-1.157;-.7425,-.2108,-.8437;-1.8101,.5166,-.3148;-.9579,-1.536,-1.1956;-1.7457,1.9863,.0271;-2.2029,-2.1057,-1.0088;-3.1839,-1.3068,-.4495;-4.5762,-1.8373,-.2304;-.1679,2.0944,1.7911;1.0088,2.9251,2.2485;2.4059,3.6537,.4633;5.074,-.1825,-1.3554;2.9971,-2.5442,1.5471;3.5963,-2.3753,-1.0504;4.9865,-2.2853,.0346;5.7472,.1542,.9126;4.4712,1.3489,.8148;3.1771,.0798,2.3674;4.537,-1.0121,2.5176;-.1568,-2.1247,-1.6247;-1.9943,2.5567,-.8734;-2.5352,2.1941,.7596;-2.3847,-3.1342,-1.2874;.0639,1.0258,1.8718;-1.0061,2.2923,2.4735;.7332,3.9874,2.2616;1.2259,2.6395,3.2824;3.4187,3.4984,.0901;1.7132,3.5554,-.3761;2.3427,4.6846,.8318;2.1903,1.4737,-2.2214; 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 functions 1592 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1148 ENuc 2898.6020220135 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR 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 SHARK and LIBINT hybrid scheme 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 1.433e-05 Time for diagonalization 0.464 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.229 sec Total time needed 0.698 sec 9 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 379.2022095999997 AuxInfo=1/0/N:28,13,14,21,23,27,26,12,22,10,11,19,20,24,17,15,16,18,25,1,2,3,9,4,5,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFOO1O1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s4;/rC:-5.3275,-1.6716,-1.3278;-4.5693,-3.146,.0431;-5.1981,-1.2209,.7714;3.1207,1.1624,-1.9992;.7878,-1.4101,1.1678;.6334,1.2715,-2.0194;-.5028,2.4468,.4661;2.1803,2.7181,1.4925;-2.9955,-.0446,-.1154;4.3011,-.3378,-.6023;3.1475,-1.6292,.974;4.0496,-1.7985,-.2423;4.6744,.2801,.7651;3.8728,-.536,1.7963;3.0181,.2515,-1.0828;1.7946,-1.1011,.5531;1.7916,-.1559,-.566;.5885,.3869,-1.157;-.7425,-.2108,-.8437;-1.8101,.5166,-.3148;-.9579,-1.536,-1.1956;-1.7457,1.9863,.0271;-2.2029,-2.1057,-1.0088;-3.1839,-1.3068,-.4495;-4.5762,-1.8373,-.2304;-.1679,2.0944,1.7911;1.0088,2.9251,2.2485;2.4059,3.6537,.4633;5.074,-.1825,-1.3554;2.9971,-2.5442,1.5471;3.5963,-2.3753,-1.0504;4.9865,-2.2853,.0346;5.7472,.1542,.9126;4.4712,1.3489,.8148;3.1771,.0798,2.3674;4.537,-1.0121,2.5176;-.1568,-2.1247,-1.6247;-1.9943,2.5567,-.8734;-2.5352,2.1941,.7596;-2.3847,-3.1342,-1.2874;.0639,1.0258,1.8718;-1.0061,2.2923,2.4735;.7332,3.9874,2.2616;1.2259,2.6395,3.2824;3.4187,3.4984,.0901;1.7132,3.5554,-.3761;2.3427,4.6846,.8318;2.1903,1.4737,-2.2214; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 379.2022095999997 AuxInfo=1/0/N:28,13,14,21,23,27,26,12,22,10,11,19,20,24,17,15,16,18,25,1,2,3,9,4,5,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFOO1O1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s4;/rC:-5.3275,-1.6716,-1.3278;-4.5693,-3.146,.0431;-5.1981,-1.2209,.7714;3.1207,1.1624,-1.9992;.7878,-1.4101,1.1678;.6334,1.2715,-2.0194;-.5028,2.4468,.4661;2.1803,2.7181,1.4925;-2.9955,-.0446,-.1154;4.3011,-.3378,-.6023;3.1475,-1.6292,.974;4.0496,-1.7985,-.2423;4.6744,.2801,.7651;3.8728,-.536,1.7963;3.0181,.2515,-1.0828;1.7946,-1.1011,.5531;1.7916,-.1559,-.566;.5885,.3869,-1.157;-.7425,-.2108,-.8437;-1.8101,.5166,-.3148;-.9579,-1.536,-1.1956;-1.7457,1.9863,.0271;-2.2029,-2.1057,-1.0088;-3.1839,-1.3068,-.4495;-4.5762,-1.8373,-.2304;-.1679,2.0944,1.7911;1.0088,2.9251,2.2485;2.4059,3.6537,.4633;5.074,-.1825,-1.3554;2.9971,-2.5442,1.5471;3.5963,-2.3753,-1.0504;4.9865,-2.2853,.0346;5.7472,.1542,.9126;4.4712,1.3489,.8148;3.1771,.0798,2.3674;4.537,-1.0121,2.5176;-.1568,-2.1247,-1.6247;-1.9943,2.5567,-.8734;-2.5352,2.1941,.7596;-2.3847,-3.1342,-1.2874;.0639,1.0258,1.8718;-1.0061,2.2923,2.4735;.7332,3.9874,2.2616;1.2259,2.6395,3.2824;3.4187,3.4984,.0901;1.7132,3.5554,-.3761;2.3427,4.6846,.8318;2.1903,1.4737,-2.2214; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F O N C H 1.7300 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! ( 0.0s) GEPOL surface points 2746 GEPOL Volume 2478.3326 GEPOL Surface-area 1385.6366 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -1466.65987634 2898.60202201 -4365.26189835 -7776.67481501 3411.41291666 -0.03460396 -2927.49819952 1460.83832319 2.00398508 103.999895253490 103.999895253490 207.999790506980 -133.539097373033 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 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37.6277 37.7257 37.8977 38.1328 38.2231 38.3965 38.5497 38.7589 38.9845 39.0412 39.3192 39.4377 39.6738 39.9328 40.0108 40.0470 40.1687 40.2956 40.4675 40.7574 40.8374 41.0693 41.2439 41.4548 41.4761 41.5264 41.6731 41.8341 41.9631 42.0255 42.3064 42.4243 42.5637 42.6075 42.7185 42.8949 42.9508 43.0597 43.2469 43.2740 43.3521 43.5494 43.6870 43.8524 43.9483 44.1581 44.4688 44.4861 44.6537 44.7296 44.8775 45.1347 45.2602 45.3742 45.7843 46.0126 46.1480 46.3774 46.5883 46.8795 46.9920 47.2134 47.3643 47.4346 47.5832 47.7254 47.8931 48.0469 48.2028 48.4888 48.6022 48.8266 48.9020 49.0968 49.5547 49.7524 49.8399 50.0020 50.4846 50.8427 51.0456 51.1080 51.3384 51.6091 51.6433 51.8684 52.1841 52.2466 52.5671 52.7584 52.8470 53.2014 53.3946 53.4759 53.9375 54.2264 54.4206 54.6426 54.9486 55.0211 55.3837 55.4671 55.6408 55.8039 55.9260 56.2501 56.3961 56.5475 56.6528 56.9712 57.3355 57.3809 57.8150 58.0724 58.1913 58.5102 58.5408 58.7660 59.0276 59.2717 59.5247 59.7340 59.7832 60.2769 60.3720 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84.1170 84.2372 84.4763 84.6606 84.8559 84.8583 84.9938 85.1084 85.3464 85.3950 85.6243 85.6934 85.8174 86.0391 86.1835 86.2800 86.5003 86.7407 86.8634 87.0393 87.0633 87.2432 87.4131 87.5606 87.6860 87.7465 87.9057 87.9968 88.0909 88.3022 88.4326 88.5606 88.5935 88.7351 88.9638 89.0159 89.1418 89.2477 89.4282 89.5344 89.6437 89.7399 89.8815 90.0394 90.0843 90.2335 90.6159 90.6947 90.8193 90.8714 90.9977 91.0560 91.2734 91.3708 91.4465 91.5996 91.7298 91.9814 92.0331 92.3159 92.3568 92.4913 92.7190 92.8123 93.1501 93.1903 93.4242 93.4809 93.5830 93.7155 93.7513 93.8958 93.9838 94.2524 94.4144 94.4268 94.5590 94.7759 94.9575 95.0278 95.2142 95.3515 95.4251 95.4875 95.6379 95.8886 96.0093 96.2623 96.2907 96.4764 96.6165 96.7748 96.9776 97.0474 97.2883 97.3757 97.4787 97.7514 97.9145 98.0174 98.0820 98.3698 98.5474 98.7617 98.7834 98.9705 99.0835 99.3453 99.5981 99.6730 99.8027 99.9909 100.0657 100.4196 100.5165 100.5864 100.6806 100.7912 101.0871 101.1424 101.3461 101.3515 101.5230 101.8797 101.9702 102.0959 102.2623 102.6050 102.9099 102.9612 103.1123 103.3503 103.4705 103.5730 103.6960 103.8939 104.0372 104.1792 104.2730 104.3873 104.5853 104.7653 104.9104 105.0614 105.0994 105.2394 105.3352 105.4976 105.5562 105.7810 105.8768 106.1442 106.3297 106.4126 106.7288 106.7966 107.1554 107.2121 107.2873 107.4351 107.6298 107.7162 107.8503 108.0603 108.1948 108.3916 108.4603 108.6011 108.6521 108.9059 109.0139 109.2647 109.4021 109.4475 109.6336 109.7618 110.0454 110.2453 110.4934 110.6235 110.6603 110.7374 110.9416 111.0616 111.1644 111.2665 111.4929 111.6497 111.7288 111.7518 112.3297 112.4854 112.4952 112.7302 112.8134 113.1718 113.3555 113.6010 113.6443 113.8262 114.0462 114.2000 114.3820 114.4586 114.7042 114.7759 114.9759 115.1567 115.4650 115.4940 115.6009 115.6593 115.8381 116.1114 116.2070 116.3233 116.4398 116.5308 117.0237 117.1827 117.1953 117.3722 117.5432 117.8349 118.0749 118.2150 118.2602 118.5841 118.6249 118.8200 118.9713 119.0443 119.4192 119.5157 119.7298 119.9631 120.0483 120.1154 120.4858 120.6409 120.8150 120.8834 121.0165 121.1289 121.3093 121.3576 121.6721 122.0200 122.1027 122.3140 122.3489 122.6828 122.8634 123.0360 123.2220 123.2559 123.6245 123.7713 123.8468 124.5080 124.6200 124.7918 124.9552 125.4648 125.6385 125.8465 126.0880 126.3860 126.6170 126.8703 127.1065 127.4148 127.5899 127.7158 127.9199 128.2556 128.3850 128.7309 128.8322 129.2964 129.5162 130.0536 130.2536 130.5233 130.8230 131.0463 131.2010 131.2987 131.3653 131.7950 131.9725 132.4410 132.4564 132.6750 132.9410 133.0438 133.2795 133.9278 134.0177 134.3209 134.7116 134.7803 135.1591 135.4405 135.5512 135.6208 135.9106 136.1314 136.1462 136.3639 136.4055 136.6771 136.8775 137.3533 137.4264 137.6621 138.1172 138.2420 138.8389 139.1141 139.3071 139.5088 139.5801 139.8578 140.0018 140.4684 140.8095 140.8966 141.0236 141.2256 141.3137 141.5383 141.8347 142.1754 142.3718 142.5278 142.8148 142.9539 143.0852 143.4126 143.6123 143.8282 144.0040 144.2261 144.3368 144.5879 144.8163 145.1562 145.4767 145.4926 145.8861 146.1648 146.5064 146.7126 147.0236 147.2816 147.4362 147.7231 148.0114 148.2598 148.3960 148.6592 149.0442 149.2797 149.7233 149.8179 149.9090 150.2144 150.6887 151.0827 151.4000 151.5278 151.8690 152.1873 152.4120 152.5475 152.8309 153.4000 153.5122 153.8850 154.0036 154.4668 154.6934 155.1661 155.3843 155.6909 155.9486 156.1302 156.3880 156.6656 156.9232 157.3488 157.4879 157.7340 157.8712 158.4387 158.6531 158.8519 159.4047 159.8994 160.3543 160.8196 161.8659 162.2643 162.7781 163.7058 164.4309 164.7160 165.0190 166.0046 166.4868 166.5869 167.6587 168.0883 169.0886 169.6595 170.3690 170.8109 171.3663 171.7840 174.2943 175.3071 175.8634 176.4122 177.3642 177.4713 178.2633 179.1255 179.6225 180.8646 181.8403 182.9475 184.7449 185.0017 187.4576 187.7601 188.0751 188.6068 188.6221 188.7015 188.7585 188.8989 188.9865 189.0457 189.2011 189.3201 189.4782 189.6810 190.1961 190.3725 190.7206 191.2863 192.2406 192.5116 192.8487 192.9185 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