Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.0952,-.3296,.4135;-.9451,-.889,-.5626;-1.553,1.1366,.7111;-3.3174,-.2042,-.5841;-2.4256,-1.1484,1.5927;3.0351,-.7357,.9661;3.4362,.8038,-.639;.3661,-1.0607,-.1403;1.2118,-.0593,-.3893;2.6302,-.0474,.0309;.6123,-2.3857,.4857;4.7867,1.0526,-.1845;3.0242,1.5566,-1.8071;-1.991,1.868,1.863;-3.2448,.5249,-1.8154;.8148,.8149,-.8888;.012,-3.1479,-.0111;1.6565,-2.6748,.4359;.319,-2.3738,1.538;5.5172,.6855,-.9088;4.9458,2.1254,-.0571;4.9726,.5656,.7671;2.518,2.489,-1.5439;3.9092,1.8121,-2.3876;2.3762,.974,-2.4583;-1.432,2.801,1.8692;-1.782,1.3205,2.7821;-3.0569,2.0923,1.8064;-2.6392,-.0077,-2.5482;-2.8412,1.527,-1.6684;-4.2618,.6078,-2.19; 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 913 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 700 ENuc 1248.0697503407 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 5.237e-05 Time for diagonalization 0.178 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.149 sec Total time needed 0.329 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.0952,-.3296,.4135;-.9451,-.889,-.5626;-1.553,1.1366,.7111;-3.3174,-.2042,-.5841;-2.4256,-1.1484,1.5927;3.0351,-.7357,.9661;3.4362,.8038,-.639;.3661,-1.0607,-.1403;1.2118,-.0593,-.3893;2.6302,-.0474,.0309;.6123,-2.3857,.4857;4.7867,1.0526,-.1845;3.0242,1.5566,-1.8071;-1.991,1.868,1.863;-3.2448,.5249,-1.8154;.8148,.8149,-.8888;.012,-3.1479,-.0111;1.6565,-2.6748,.4359;.319,-2.3738,1.538;5.5172,.6855,-.9088;4.9458,2.1254,-.0571;4.9726,.5656,.7671;2.518,2.489,-1.5439;3.9092,1.8121,-2.3876;2.3762,.974,-2.4583;-1.432,2.801,1.8692;-1.782,1.3205,2.7821;-3.0569,2.0923,1.8064;-2.6392,-.0077,-2.5482;-2.8412,1.527,-1.6684;-4.2618,.6078,-2.19; 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" 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.0952,-.3296,.4135;-.9451,-.889,-.5626;-1.553,1.1366,.7111;-3.3174,-.2042,-.5841;-2.4256,-1.1484,1.5927;3.0351,-.7357,.9661;3.4362,.8038,-.639;.3661,-1.0607,-.1403;1.2118,-.0593,-.3893;2.6302,-.0474,.0309;.6123,-2.3857,.4857;4.7867,1.0526,-.1845;3.0242,1.5566,-1.8071;-1.991,1.868,1.863;-3.2448,.5249,-1.8154;.8148,.8149,-.8888;.012,-3.1479,-.0111;1.6565,-2.6748,.4359;.319,-2.3738,1.538;5.5172,.6855,-.9088;4.9458,2.1254,-.0571;4.9726,.5656,.7671;2.518,2.489,-1.5439;3.9092,1.8121,-2.3876;2.3762,.974,-2.4583;-1.432,2.801,1.8692;-1.782,1.3205,2.7821;-3.0569,2.0923,1.8064;-2.6392,-.0077,-2.5482;-2.8412,1.527,-1.6684;-4.2618,.6078,-2.19; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 2.1200 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 1929 GEPOL Volume 1542.1276 GEPOL Surface-area 953.2048 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1086.93178311 1248.06975034 -2335.00153345 -3971.36854084 1636.36700738 -0.03691332 -2169.81367189 1082.88188878 2.00373992 63.000034848448 63.000034848448 126.000069696897 -86.053640375412 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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83.7409 84.0404 84.1873 84.6487 84.9031 85.2120 85.3299 85.5607 85.6883 85.8394 86.0213 86.5286 87.0136 87.1984 87.4120 87.4823 87.6711 88.0151 88.2655 88.3005 88.8544 88.9346 89.1316 89.3785 89.7153 90.2833 90.7214 90.9021 91.1146 91.1858 91.5674 91.8563 92.7085 92.8391 93.0405 93.2599 93.3826 93.5210 93.8424 94.0828 94.2025 94.9784 95.1386 95.2415 95.9754 96.1086 96.3084 96.3914 96.8096 96.9692 97.0980 97.2893 97.4310 97.4446 97.6901 97.9286 98.1073 98.2216 98.7600 98.8861 99.1196 99.4207 99.7604 100.3468 100.5229 100.6878 100.8149 100.8976 101.3553 101.5364 101.7715 101.8485 102.0706 102.3508 102.5419 103.2500 103.3256 103.7517 104.3371 104.6008 105.1098 105.7952 106.0631 106.2335 106.3966 106.4617 106.7023 107.4252 107.5067 107.7882 107.8566 108.2694 108.2895 108.5603 108.9044 109.2498 109.9367 110.3388 110.4606 110.9741 111.3552 111.4955 111.8173 111.9657 112.2233 112.2692 112.6045 112.6714 112.9718 113.1237 113.7679 114.2293 114.3662 114.4568 114.6995 114.9550 115.1886 115.5632 115.9547 116.0578 116.7107 116.8513 117.0662 117.3507 117.4518 117.6720 117.8741 118.0013 118.5422 118.5723 118.7619 119.0352 119.3786 120.0581 120.4228 120.9926 121.5955 121.8607 122.9859 123.1712 124.3271 124.4631 124.7514 125.1409 125.4758 125.6401 125.8348 126.1692 126.4326 126.4797 127.0723 127.2729 128.0620 128.4884 130.1839 130.8377 131.0996 131.6846 132.2702 132.6191 132.7291 132.8150 133.6396 134.2272 135.8623 136.2282 136.4232 136.7935 137.1256 137.1751 137.3256 137.9692 138.0115 138.0764 138.4949 138.9511 139.1963 139.5430 139.6042 140.6193 140.9580 141.1161 141.1523 141.3621 141.8049 141.8584 142.2148 142.4228 142.4828 143.1942 143.4901 143.6155 143.7542 143.8217 144.1246 144.5551 144.6476 145.1649 145.3529 145.5608 145.6503 145.9809 146.2237 146.3526 146.4683 146.8751 146.9228 147.1956 147.4445 147.6649 147.8713 148.4891 148.7985 148.9112 149.3735 149.3883 149.6675 149.9216 150.1889 150.6142 150.9345 151.1673 151.3427 151.6070 152.4852 152.6595 152.7717 152.8486 153.1587 153.3710 153.6826 153.8260 154.4756 154.6706 155.2489 155.4555 155.4811 155.8012 155.8214 156.2746 156.5333 157.1905 157.4344 157.7512 158.1145 159.0844 160.7229 161.7161 162.5719 163.7183 163.9280 164.2886 164.8407 165.3038 167.3537 168.4162 168.9384 169.8065 170.6781 171.0562 171.7017 174.1971 175.5909 176.4284 177.6467 178.0003 178.8123 179.9462 180.7717 181.9131 182.6597 183.2767 183.8373 185.4844 185.8628 187.1712 189.3472 190.0842 190.7934 190.8248 190.9915 191.5643 192.1339 194.3119 195.8202 196.2065 197.4104 198.4981 200.1053 200.1466 201.8000 204.3021 230.3582 233.3086 238.8568 469.0346 621.5354 638.4405 641.8260 642.1140 642.2842 647.0543 647.3279 648.9689 901.7942 1194.1942 1199.0604 1200.5815 1202.2322 1205.7449 -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 27 28 29 30 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.927655 -0.343772 -0.338965 -0.343468 -0.616269 -0.549559 -0.117396 0.254873 -0.294958 0.373864 -0.239273 -0.172709 -0.192264 -0.112655 -0.107931 0.137914 0.111452 0.102997 0.109558 0.108927 0.113189 0.103595 0.119681 0.108751 0.119587 0.123927 0.120475 0.127046 0.119919 0.118250 0.127555 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 14.0723 8.3438 8.3390 8.3435 8.6163 8.5496 7.1174 5.7451 6.2950 5.6261 6.2393 6.1727 6.1923 6.1127 6.1079 0.8621 0.8885 0.8970 0.8904 0.8911 0.8868 0.8964 0.8803 0.8912 0.8804 0.8761 0.8795 0.8730 0.8801 0.8818 0.8724 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 1.0000 1.0000 1.0000 0.9277 -0.3438 -0.3390 -0.3435 -0.6163 -0.5496 -0.1174 0.2549 -0.2950 0.3739 -0.2393 -0.1727 -0.1923 -0.1127 -0.1079 0.1379 0.1115 0.1030 0.1096 0.1089 0.1132 0.1036 0.1197 0.1088 0.1196 0.1239 0.1205 0.1270 0.1199 0.1182 0.1276 5.6007 2.1003 2.0595 2.1088 2.0064 1.9582 3.1693 3.7329 3.8785 4.1640 3.9588 3.8791 3.8971 3.8399 3.8381 1.0122 1.0049 1.0195 1.0071 0.9884 0.9881 1.0276 0.9843 0.9944 0.9877 0.9902 0.9964 0.9855 0.9910 0.9922 0.9902 5.6007 2.1003 2.0595 2.1088 2.0064 1.9582 3.1693 3.7329 3.8785 4.1640 3.9588 3.8791 3.8971 3.8399 3.8381 1.0122 1.0049 1.0195 1.0071 0.9884 0.9881 1.0276 0.9843 0.9944 0.9877 0.9902 0.9964 0.9855 0.9910 0.9922 0.9902 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 0.0000 -0.0000 0.0000 -0.0000 1.1193 1.1575 1.2424 1.9541 0.8669 0.8635 0.8604 1.8093 1.3317 0.9053 0.9202 1.8155 0.9803 0.9996 0.9755 0.9804 0.9876 0.9632 0.9794 0.9808 0.9817 0.9792 0.9821 0.9798 0.9770 0.9799 0.9750 0.9788 0.9753 0.9771 0 1 0 2 0 3 0 4 1 7 2 13 3 14 5 9 6 9 6 11 6 12 7 8 7 10 8 9 8 15 10 16 10 17 10 18 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 14 28 14 29 14 30 -0.012434836 -1086.944217949998 12.16711 -11.83239 0.33472 9.36681 -6.48325 2.88356 -5.99485 3.49736 -2.49749 3.82941 9.73359