Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O 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 H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 248.19139999999987 AuxInfo=1/0/N:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-.7586,-.8509,-.2288;-.0297,.0227,1.6964;1.7959,1.6718,-.2847;2.5875,.6011,.3822;1.2808,.2374,-.2971;1.1176,2.7206,.562;2.2472,2.1952,-1.6269;3.8742,.0957,-.1631;.1314,-.1825,.5179;4.3391,-1.1448,.0081;3.5962,-2.2052,.7602;5.6653,-1.5662,-.5462;-1.9603,-1.2688,.4118;-2.9808,-.1523,.566;-2.5066,-2.3512,-.4032;-4.0083,-.4481,1.6127;-2.9289,.9352,-.2006;-3.8816,2.089,-.1981;-2.9927,-3.2388,-1.0484;-4.7811,2.0687,-1.432;2.5179,.6051,1.4676;1.3585,-.2641,-1.255;.1924,3.0657,.0959;.88,2.376,1.5661;1.7747,3.5867,.6646;2.6792,1.4188,-2.2585;1.4047,2.6278,-2.17;2.9967,2.9802,-1.5046;4.4853,.8045,-.715;3.4755,-3.1018,.1471;4.1579,-2.5141,1.6457;2.6077,-1.8912,1.0899;6.1659,-.7585,-1.0804;6.3331,-1.9083,.2492;5.5525,-2.4074,-1.2353;-1.7291,-1.6743,1.404;-4.8062,.2903,1.6443;-4.4742,-1.422,1.4423;-3.5496,-.4903,2.6041;-2.1386,1.011,-.9426;-3.3053,3.0187,-.1934;-4.4954,2.1055,.7032;-3.4133,-4.0245,-1.6355;-4.1951,2.0649,-2.3527;-5.4154,1.1812,-1.4404;-5.4315,2.9443,-1.4583; 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 1266 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 984 ENuc 1558.6421521274 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 1.070e-05 Time for diagonalization 0.550 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.459 sec Total time needed 1.014 sec 8 8 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 1 1 1 1 1 1 248.19139999999987 AuxInfo=1/0/N:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-.7586,-.8509,-.2288;-.0297,.0227,1.6964;1.7959,1.6718,-.2847;2.5875,.6011,.3822;1.2808,.2374,-.2971;1.1176,2.7206,.562;2.2472,2.1952,-1.6269;3.8742,.0957,-.1631;.1314,-.1825,.5179;4.3391,-1.1448,.0081;3.5962,-2.2052,.7602;5.6653,-1.5662,-.5462;-1.9603,-1.2688,.4118;-2.9808,-.1523,.566;-2.5066,-2.3512,-.4032;-4.0083,-.4481,1.6127;-2.9289,.9352,-.2006;-3.8816,2.089,-.1981;-2.9927,-3.2388,-1.0484;-4.7811,2.0687,-1.432;2.5179,.6051,1.4676;1.3585,-.2641,-1.255;.1924,3.0657,.0959;.88,2.376,1.5661;1.7747,3.5867,.6646;2.6792,1.4188,-2.2585;1.4047,2.6278,-2.17;2.9967,2.9802,-1.5046;4.4853,.8045,-.715;3.4755,-3.1018,.1471;4.1579,-2.5141,1.6457;2.6077,-1.8912,1.0899;6.1659,-.7585,-1.0804;6.3331,-1.9083,.2492;5.5525,-2.4074,-1.2353;-1.7291,-1.6743,1.404;-4.8062,.2903,1.6443;-4.4742,-1.422,1.4423;-3.5496,-.4903,2.6041;-2.1386,1.011,-.9426;-3.3053,3.0187,-.1934;-4.4954,2.1055,.7032;-3.4133,-4.0245,-1.6355;-4.1951,2.0649,-2.3527;-5.4154,1.1812,-1.4404;-5.4315,2.9443,-1.4583; 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" 248.19139999999987 AuxInfo=1/0/N:20,19,11,12,16,6,7,18,15,17,8,10,14,4,13,5,9,3,2,1/E:(3,4)(6,7)/CRV:2.2,9.2,10.3,11.3,12.3,13.3,17.3,19.1/rA:46nOO1CCCCCC3C3C3CCCC3C2CC3CC2CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s13;s14;s14;s17;s15;s18;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s16;s16;s16;s17;s18;s18;s19;s20;s20;s20;/rC:-.7586,-.8509,-.2288;-.0297,.0227,1.6964;1.7959,1.6718,-.2847;2.5875,.6011,.3822;1.2808,.2374,-.2971;1.1176,2.7206,.562;2.2472,2.1952,-1.6269;3.8742,.0957,-.1631;.1314,-.1825,.5179;4.3391,-1.1448,.0081;3.5962,-2.2052,.7602;5.6653,-1.5662,-.5462;-1.9603,-1.2688,.4118;-2.9808,-.1523,.566;-2.5066,-2.3512,-.4032;-4.0083,-.4481,1.6127;-2.9289,.9352,-.2006;-3.8816,2.089,-.1981;-2.9927,-3.2388,-1.0484;-4.7811,2.0687,-1.432;2.5179,.6051,1.4676;1.3585,-.2641,-1.255;.1924,3.0657,.0959;.88,2.376,1.5661;1.7747,3.5867,.6646;2.6792,1.4188,-2.2585;1.4047,2.6278,-2.17;2.9967,2.9802,-1.5046;4.4853,.8045,-.715;3.4755,-3.1018,.1471;4.1579,-2.5141,1.6457;2.6077,-1.8912,1.0899;6.1659,-.7585,-1.0804;6.3331,-1.9083,.2492;5.5525,-2.4074,-1.2353;-1.7291,-1.6743,1.404;-4.8062,.2903,1.6443;-4.4742,-1.422,1.4423;-3.5496,-.4903,2.6041;-2.1386,1.011,-.9426;-3.3053,3.0187,-.1934;-4.4954,2.1055,.7032;-3.4133,-4.0245,-1.6355;-4.1951,2.0649,-2.3527;-5.4154,1.1812,-1.4404;-5.4315,2.9443,-1.4583; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 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 2787 GEPOL Volume 2136.5759 GEPOL Surface-area 1291.0457 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -852.01032902 1558.64215213 -2410.65248115 -4250.80105767 1840.14857652 -0.02081275 -1699.98205002 847.97172099 2.00476267 75.000008172099 75.000008172099 150.000016344198 -85.214464015041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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26.7634 26.9204 27.0077 27.1429 27.2610 27.4326 27.5325 27.6323 27.7661 27.9462 28.1591 28.3207 28.4583 28.5996 28.6662 28.7753 28.9338 28.9966 29.1198 29.2282 29.3158 29.4836 29.6695 29.7779 29.8077 29.9653 30.0321 30.2773 30.4715 30.5582 30.7522 30.9917 31.0474 31.1262 31.4459 31.5119 31.6078 31.9614 32.0317 32.0820 32.1305 32.3034 32.6443 32.7267 32.8382 32.9745 33.0396 33.2752 33.5104 33.5373 33.5768 33.7877 33.9457 34.0206 34.1093 34.3681 34.6084 34.8588 35.0108 35.1602 35.3415 35.5356 35.6375 35.8076 35.8471 36.0019 36.1830 36.3081 36.3810 36.5083 36.6552 36.9032 37.2516 37.5654 37.7150 37.8142 37.9429 38.1399 38.2780 38.5040 38.6881 38.8008 38.9452 39.0185 39.2002 39.4517 39.5055 39.6540 39.7719 39.8758 40.0358 40.3137 40.4996 40.5661 40.9173 41.0865 41.2806 41.3854 41.4178 41.6504 41.7523 41.9218 42.0011 42.0463 42.1360 42.2625 42.4257 42.5354 42.6199 42.7107 42.7693 42.9289 43.0738 43.1996 43.3628 43.4716 43.6983 43.7751 43.9015 43.9544 44.0490 44.1282 44.2527 44.3552 44.4346 44.5860 44.7678 44.8701 45.0733 45.3569 45.4050 45.5244 45.7355 45.8662 45.9548 46.0760 46.1654 46.2122 46.3836 46.5352 46.6649 46.9517 47.2429 47.4075 47.6107 47.7053 47.9189 48.0873 48.1864 48.3793 48.6000 48.7565 48.9312 49.1165 49.5980 49.9564 50.1119 50.5802 50.9224 51.0752 51.3245 51.4919 51.6712 52.1296 52.6696 52.8963 53.6653 53.6979 54.0672 54.4418 54.7228 55.0071 55.0992 55.1599 55.6273 56.0872 56.5901 56.6200 57.1741 57.5304 57.7496 57.9038 58.1891 58.5776 58.7611 58.9559 59.3311 59.3850 59.6828 59.9929 60.2320 60.7853 60.9894 61.6381 61.7198 61.8534 61.9010 62.6101 62.6519 62.7533 62.9966 63.3558 63.7489 64.3862 64.4070 64.8980 65.2521 65.7441 66.1349 66.3507 66.6548 66.8723 67.6402 67.9507 68.1533 68.8603 69.0499 69.6854 69.8287 70.0995 70.2132 70.4871 70.7225 70.8932 71.0033 71.0574 71.3681 71.4661 71.6547 71.7445 71.8945 72.2154 72.3219 72.5619 72.6838 72.9429 73.1050 73.1773 73.4483 73.6584 73.7625 74.0863 74.3782 74.5460 74.6756 75.1599 75.2922 75.4385 75.7061 75.7580 76.1215 76.2737 76.6803 77.0543 77.2754 77.5855 77.6927 77.7358 78.1367 78.3100 78.4129 78.6000 78.8593 78.9432 79.0635 79.2117 79.3658 79.5695 79.6242 79.6901 79.8613 80.0153 80.2412 80.4463 80.5244 80.7106 80.8001 80.9945 81.1139 81.1617 81.3402 81.4055 81.5100 81.6265 81.7212 81.8849 81.8885 82.0608 82.1303 82.2362 82.3326 82.5746 82.6394 82.7005 82.8705 83.0612 83.1768 83.2400 83.4116 83.4716 83.7227 83.8817 83.9402 84.1910 84.3123 84.5548 84.6377 84.7689 84.9254 85.1073 85.2303 85.3371 85.4881 85.6702 85.9109 85.9666 86.0690 86.2094 86.4512 86.6143 86.6414 86.7276 86.8499 86.9728 87.1177 87.3241 87.5681 87.6836 87.7762 87.9730 88.1313 88.2733 88.2909 88.3865 88.5696 88.8501 88.8836 89.0021 89.2232 89.4447 89.6175 89.8654 89.9876 90.0478 90.1944 90.6280 90.7009 90.7303 90.8134 91.0010 91.2184 91.3761 91.4116 91.6589 91.9857 92.3291 92.3918 92.5470 92.6517 92.7779 92.9038 93.2018 93.3555 93.4122 93.4263 93.5500 93.7191 93.7954 94.1002 94.4735 94.6941 94.8290 94.9438 95.1453 95.3615 95.4368 95.5153 95.7285 95.8458 95.9674 96.2144 96.3770 96.6321 96.7790 97.2089 97.2628 97.3444 97.4530 97.6358 97.7653 97.9628 98.0040 98.2432 98.4857 98.6011 98.7006 98.7984 98.9657 99.0428 99.2655 99.3640 99.4134 99.6134 99.7274 99.8968 100.1047 100.2792 100.4489 100.5067 100.6769 100.8579 101.1170 101.3245 101.3996 101.4621 101.7124 101.9423 102.0427 102.3486 102.3896 102.6219 102.7145 103.0504 103.2039 103.4982 103.6538 103.7410 103.9797 104.3288 104.4494 104.5048 104.6350 105.0796 105.3204 105.5670 105.7829 105.8900 106.0362 106.3301 106.5485 106.6564 106.7121 106.7800 107.0469 107.2200 107.8139 107.8477 107.9357 108.1174 108.4130 108.4436 108.7718 108.8397 109.2004 109.2449 109.4339 109.6742 109.8207 109.9253 109.9490 110.1997 110.3586 110.4304 110.6659 110.7725 110.9405 111.1336 111.2454 111.4802 111.5325 111.7078 111.8179 112.1004 112.1501 112.2912 112.4144 112.4850 112.6809 112.8423 113.0405 113.1597 113.3245 113.5796 113.7379 113.8825 113.9985 114.1051 114.2734 114.4294 114.6195 114.6698 115.0878 115.1684 115.2015 115.3183 115.4324 115.6187 115.6630 115.9090 116.0667 116.1525 116.2420 116.4769 116.6209 116.7133 116.8757 117.0579 117.2015 117.3857 117.4447 117.5665 117.7771 117.8396 118.1042 118.1224 118.2010 118.3201 118.5604 118.9196 119.1065 119.3982 119.6225 119.7139 119.9451 120.1019 120.2834 120.4398 120.8255 120.9536 121.1288 121.3194 121.4371 121.7630 122.1783 122.1824 122.4656 122.5932 122.8016 123.0665 123.2157 123.7510 123.8376 124.0632 124.1833 124.5473 124.7487 125.1175 125.1561 125.3174 125.8555 126.1761 126.3119 126.5974 126.7854 126.9706 127.3581 127.4536 128.1109 128.3155 128.5304 128.9953 129.1512 129.3904 129.6544 129.8308 130.0838 130.2687 130.4519 130.5408 130.5544 131.0739 131.1920 131.2671 131.4078 131.9276 132.0272 132.1474 132.4606 133.0984 133.3473 133.3893 133.4988 133.7711 133.9682 134.2170 134.4064 134.7657 135.1494 135.2639 135.6717 135.6921 136.0642 136.5256 136.6607 137.3771 137.7467 138.1615 138.5546 138.7018 138.9302 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