Orca 5.0.2 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 S S O O O O N C C C C C C C C C H H H H H H H H H H H 1 1 2 2 2 2 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 250.23059999999987 AuxInfo=1/0/N:16,14,10,11,12,13,8,9,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27nSSOO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;s1;s1;s1;;;s3;s2;s8;s8;s9s10;s9s11;s1;s2s6s7;s7;s10;s11;s12;s13;s14;s14;s14;s7;s16;s16;s16;/rC:3.3438,.3792,.9345;-2.9824,-.8128,-1.4123;2.8057,-.6321,-.2313;3.0779,1.7409,.5218;2.8253,-.0768,2.2062;-5.0147,.1415,-.1543;-3.0542,.63,.8653;1.4416,-.6376,-.471;-1.2574,-.7257,-1.0143;.6601,-1.5986,.1488;.9017,.2826,-1.3546;-.6942,-1.6493,-.1375;-.4564,.234,-1.6256;5.0595,.0081,.7836;-3.8025,.0883,-.093;-3.6485,1.3833,1.9476;1.1057,-2.315,.8262;1.5305,1.0158,-1.8416;-1.3116,-2.4064,.3277;-.8903,.9472,-2.3141;5.403,.2557,-.2185;5.5842,.6256,1.5121;5.2324,-1.0433,1.0026;-2.0492,.5957,.806;-4.429,.8096,2.4452;-4.0751,2.3259,1.603;-2.8725,1.6026,2.6749; 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 909 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 672 ENuc 1363.8798866330 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 7.229e-06 Time for diagonalization 0.155 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.081 sec Total time needed 0.238 sec 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 250.23059999999987 AuxInfo=1/0/N:16,14,10,11,12,13,8,9,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27nSSOO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;s1;s1;s1;;;s3;s2;s8;s8;s9s10;s9s11;s1;s2s6s7;s7;s10;s11;s12;s13;s14;s14;s14;s7;s16;s16;s16;/rC:3.3438,.3792,.9345;-2.9824,-.8128,-1.4123;2.8057,-.6321,-.2313;3.0779,1.7409,.5218;2.8253,-.0768,2.2062;-5.0147,.1415,-.1543;-3.0542,.63,.8653;1.4416,-.6376,-.471;-1.2574,-.7257,-1.0143;.6601,-1.5986,.1488;.9017,.2826,-1.3546;-.6942,-1.6493,-.1375;-.4564,.234,-1.6256;5.0595,.0081,.7836;-3.8025,.0883,-.093;-3.6485,1.3833,1.9476;1.1057,-2.315,.8262;1.5305,1.0158,-1.8416;-1.3116,-2.4064,.3277;-.8903,.9472,-2.3141;5.403,.2557,-.2185;5.5842,.6256,1.5121;5.2324,-1.0433,1.0026;-2.0492,.5957,.806;-4.429,.8096,2.4452;-4.0751,2.3259,1.603;-2.8725,1.6026,2.6749; 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" 250.23059999999987 AuxInfo=1/0/N:16,14,10,11,12,13,8,9,15,7,6,4,5,3,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:27nSSOO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;s1;s1;s1;;;s3;s2;s8;s8;s9s10;s9s11;s1;s2s6s7;s7;s10;s11;s12;s13;s14;s14;s14;s7;s16;s16;s16;/rC:3.3438,.3792,.9345;-2.9824,-.8128,-1.4123;2.8057,-.6321,-.2313;3.0779,1.7409,.5218;2.8253,-.0768,2.2062;-5.0147,.1415,-.1543;-3.0542,.63,.8653;1.4416,-.6376,-.471;-1.2574,-.7257,-1.0143;.6601,-1.5986,.1488;.9017,.2826,-1.3546;-.6942,-1.6493,-.1375;-.4564,.234,-1.6256;5.0595,.0081,.7836;-3.8025,.0883,-.093;-3.6485,1.3833,1.9476;1.1057,-2.315,.8262;1.5305,1.0158,-1.8416;-1.3116,-2.4064,.3277;-.8903,.9472,-2.3141;5.403,.2557,-.2185;5.5842,.6256,1.5121;5.2324,-1.0433,1.0026;-2.0492,.5957,.806;-4.429,.8096,2.4452;-4.0751,2.3259,1.603;-2.8725,1.6026,2.6749; 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 1552 GEPOL Volume 1751.8500 GEPOL Surface-area 964.7961 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1501.73856887 1363.87988663 -2865.61845551 -4772.27463129 1906.65617578 -0.03724488 -2998.99854704 1497.25997816 2.00299119 67.999978713951 67.999978713951 135.999957427903 -103.606149032525 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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133.3564 133.5572 134.4110 136.3099 136.7632 138.0545 138.2747 138.7073 138.7746 139.0974 139.1741 139.6841 140.6686 140.9967 141.3425 141.8746 142.0102 142.0775 142.3508 142.3888 142.4553 142.6635 142.7981 143.3465 143.4079 143.7450 143.8115 144.5882 144.6587 144.9161 144.9605 146.0036 146.2678 146.4562 146.6788 146.8546 146.9485 147.1788 147.4466 147.6726 147.7569 148.0539 148.2033 148.4540 149.7083 151.0281 151.6357 152.0135 152.2183 152.4946 152.9968 153.1366 153.9539 153.9896 154.1160 154.5130 154.8313 154.9570 155.2490 155.7579 156.4119 156.7391 156.7932 159.3418 159.9645 160.1161 161.9262 164.2314 166.2427 167.6465 169.4466 170.6673 170.8970 173.0224 173.6402 173.9656 176.0042 176.1069 176.4536 177.0856 178.4606 179.6120 181.6318 183.0464 183.2556 184.2377 184.4792 184.7819 185.5400 186.6518 187.0524 187.8657 189.0668 189.4817 190.0436 190.3279 191.4484 191.7281 192.4575 194.3271 194.6902 195.5721 196.3164 199.0446 202.3919 205.8048 212.5358 216.2065 247.7554 257.3704 258.1792 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