Orca 5.0.3 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 S O O N 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 1 2 2 3 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 5 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-1.4768,2.4592,.5245;.8505,-.5693,-.7526;1.8059,-1.6547,.9827;3.0327,-.3664,-.4285;-1.1571,-.2988,.5348;-.6694,.9637,1.1807;-.3955,-1.0273,-.3724;-2.4351,-.7765,.8271;-.8699,-2.1906,-.9602;-2.9255,-1.934,.2484;-.8234,2.5186,-1.1676;-2.1404,-2.645,-.6509;.6292,2.9426,-1.2591;1.907,-.9291,.0185;4.311,-.6509,.176;-.9221,.9554,2.2427;.4112,1.0852,1.1267;-3.0511,-.2241,1.5269;-.2453,-2.7298,-1.6616;-.9901,1.5513,-1.6458;-1.4609,3.2332,-1.6917;-3.9196,-2.2824,.4967;-2.5157,-3.5502,-1.11;.9537,2.9414,-2.3019;.7711,3.949,-.8654;1.2919,2.2722,-.7113;3.0048,.1722,-1.28;4.6659,-1.6555,-.06;4.2668,-.5456,1.2582;5.0369,.0641,-.1999; 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 902 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 686 ENuc 1131.8119346534 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 6.403e-06 Time for diagonalization 0.169 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.117 sec Total time needed 0.295 sec 16 8 8 7 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 1 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-1.4768,2.4592,.5245;.8505,-.5693,-.7526;1.8059,-1.6547,.9827;3.0327,-.3664,-.4285;-1.1572,-.2988,.5348;-.6694,.9637,1.1807;-.3955,-1.0273,-.3724;-2.4351,-.7765,.8271;-.8699,-2.1906,-.9602;-2.9255,-1.934,.2484;-.8234,2.5186,-1.1676;-2.1404,-2.645,-.6509;.6292,2.9426,-1.2591;1.907,-.9291,.0185;4.311,-.6509,.176;-.9221,.9554,2.2427;.4112,1.0852,1.1267;-3.0511,-.2241,1.5269;-.2453,-2.7298,-1.6616;-.9901,1.5513,-1.6458;-1.4609,3.2332,-1.6917;-3.9196,-2.2824,.4967;-2.5157,-3.5502,-1.11;.9537,2.9414,-2.3019;.7711,3.949,-.8654;1.2919,2.2722,-.7113;3.0048,.1722,-1.28;4.6659,-1.6555,-.06;4.2668,-.5456,1.2582;5.0369,.0641,-.1999; 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" 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-1.4768,2.4592,.5245;.8505,-.5693,-.7526;1.8059,-1.6547,.9827;3.0327,-.3664,-.4285;-1.1571,-.2988,.5348;-.6694,.9637,1.1807;-.3955,-1.0273,-.3724;-2.4351,-.7765,.8271;-.8699,-2.1906,-.9602;-2.9255,-1.934,.2484;-.8234,2.5186,-1.1676;-2.1404,-2.645,-.6509;.6292,2.9426,-1.2591;1.907,-.9291,.0185;4.311,-.6509,.176;-.9221,.9554,2.2427;.4112,1.0852,1.1267;-3.0511,-.2241,1.5269;-.2453,-2.7298,-1.6616;-.9901,1.5513,-1.6458;-1.4609,3.2332,-1.6917;-3.9196,-2.2824,.4967;-2.5157,-3.5502,-1.11;.9537,2.9414,-2.3019;.7711,3.949,-.8654;1.2919,2.2722,-.7113;3.0048,.1722,-1.28;4.6659,-1.6555,-.06;4.2668,-.5456,1.2582;5.0369,.0641,-.1999; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 1770 GEPOL Volume 1669.1567 GEPOL Surface-area 960.3691 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1031.71458511 1131.81193465 -2163.52651976 -3659.50584877 1495.97932900 -0.02679554 -2059.92994180 1028.21535669 2.00340321 59.999953268231 59.999953268231 119.999906536462 -80.621716870609 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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117.6055 117.6826 117.8813 118.0989 118.4120 118.4596 118.6554 119.0398 119.3145 119.5213 119.9388 120.1608 120.3064 120.3918 120.5622 120.7554 121.1769 121.6695 122.3030 122.5747 122.9774 123.3740 124.1654 124.2531 124.3536 125.0363 125.2997 126.1900 126.9964 127.4007 127.6980 128.2057 128.4183 128.9884 129.2864 129.5174 129.9105 129.9576 130.3198 130.4309 131.0512 131.5448 131.8141 132.0230 132.1896 132.4171 133.4879 133.6664 134.5988 134.8018 135.2375 135.3068 135.4636 136.3125 136.4456 136.7582 137.2261 137.2983 137.4979 137.6208 139.5360 139.8214 140.2518 141.2443 141.4309 141.8369 142.6128 142.9483 143.4019 143.9710 144.3239 144.6214 144.9077 145.7134 145.8607 146.1532 146.5306 146.7881 147.1499 147.5712 148.1461 148.2824 148.4137 148.6810 148.8017 149.0188 149.2235 149.6594 150.4496 150.4992 150.7663 150.9729 151.3364 151.5454 152.4385 152.8357 153.1495 153.4491 153.7259 154.0703 154.2106 154.5123 155.0340 156.0914 156.7467 157.3855 157.8518 158.2002 158.8237 159.1541 160.3106 160.8192 162.9302 163.7287 164.9817 166.9022 167.5509 168.6920 170.3953 172.4176 174.4277 175.6428 177.1507 178.7023 178.9823 180.5787 181.4476 184.8957 187.2667 188.3187 188.8300 188.9051 189.8369 189.9328 192.2483 193.5526 195.7156 196.0843 198.7128 199.4645 204.6888 207.5307 248.6455 257.1702 262.5093 538.1714 617.6129 631.6124 633.5944 633.8967 635.0038 635.9976 638.4274 645.2799 646.2445 646.6852 657.1766 899.9683 1198.7343 1213.0287 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 S O O N 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 -0.176178 -0.340515 -0.509860 -0.223348 0.062122 -0.145598 0.186670 -0.207721 -0.146145 -0.146569 -0.109112 -0.166512 -0.246829 0.491271 -0.158390 0.142929 0.119737 0.135554 0.149609 0.097704 0.115280 0.157780 0.157601 0.095166 0.085147 0.061811 0.187227 0.112155 0.106933 0.112081 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 S O O N 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 16.1762 8.3405 8.5099 7.2233 5.9379 6.1456 5.8133 6.2077 6.1461 6.1466 6.1091 6.1665 6.2468 5.5087 6.1584 0.8571 0.8803 0.8644 0.8504 0.9023 0.8847 0.8422 0.8424 0.9048 0.9149 0.9382 0.8128 0.8878 0.8931 0.8879 16.0000 8.0000 8.0000 7.0000 6.0000 6.0000 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 1.0000 1.0000 -0.1762 -0.3405 -0.5099 -0.2233 0.0621 -0.1456 0.1867 -0.2077 -0.1461 -0.1466 -0.1091 -0.1665 -0.2468 0.4913 -0.1584 0.1429 0.1197 0.1356 0.1496 0.0977 0.1153 0.1578 0.1576 0.0952 0.0851 0.0618 0.1872 0.1122 0.1069 0.1121 2.1402 2.0499 2.0028 3.2006 3.5478 3.9157 3.6816 3.9926 3.9908 3.8915 3.9359 3.9213 3.9179 4.2845 3.9054 0.9977 1.0133 1.0093 0.9982 1.0122 1.0019 0.9898 0.9893 1.0047 1.0153 1.0162 1.0033 0.9880 0.9968 0.9980 2.1402 2.0499 2.0028 3.2006 3.5478 3.9157 3.6816 3.9926 3.9908 3.8915 3.9359 3.9213 3.9179 4.2845 3.9054 0.9977 1.0133 1.0093 0.9982 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