Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 31 32 33 S S P O O O N 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 1 1 2 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 265.20496099999986 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34nSSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:.6072,1.6151,.6608;-3.7859,-.5967,.3297;.3303,-.031,-.5575;.9387,-1.2278,.2913;.7941,.0782,-1.9619;-1.5542,-.6905,1.7295;-1.3596,-.2665,-.522;-2.1956,.1617,-1.6456;2.3129,2.2088,.2358;-3.5302,-.5404,-1.4652;3.3906,1.1399,.3553;-2.0432,-.5358,.6404;2.3378,2.9363,-1.096;3.5284,.5164,1.7332;1.0367,-2.5749,-.221;2.3018,-3.1894,.3185;-1.7403,-.1235,-2.5899;-2.3204,1.2463,-1.6279;2.4611,2.9399,1.0365;-4.3366,.0121,-1.9417;-3.5128,-1.5552,-1.8603;3.2415,.3703,-.4059;4.3333,1.6296,.0924;3.3035,3.4316,-1.2165;1.5645,3.7017,-1.1488;2.2053,2.2562,-1.9351;4.3457,-.2057,1.7446;3.7494,1.2742,2.4871;2.6254,-.0066,2.0455;.155,-3.125,.1112;1.044,-2.5704,-1.3125;3.1843,-2.6489,-.0244;2.305,-3.2071,1.4086;2.3807,-4.2188,-.032; 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 988 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 781 ENuc 1697.8251507719 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 1.118e-04 Time for diagonalization 0.234 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 0.355 sec 16 16 15 8 8 8 7 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 1 265.20496099999986 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34nSSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:.6072,1.6151,.6608;-3.7859,-.5967,.3297;.3303,-.031,-.5575;.9387,-1.2278,.2913;.7941,.0782,-1.9619;-1.5542,-.6905,1.7295;-1.3596,-.2665,-.522;-2.1956,.1617,-1.6456;2.3129,2.2088,.2358;-3.5302,-.5404,-1.4652;3.3906,1.1399,.3553;-2.0432,-.5358,.6404;2.3378,2.9363,-1.096;3.5284,.5164,1.7332;1.0367,-2.5749,-.221;2.3018,-3.1894,.3185;-1.7403,-.1235,-2.5899;-2.3204,1.2463,-1.6279;2.4611,2.9399,1.0365;-4.3366,.0121,-1.9417;-3.5128,-1.5552,-1.8603;3.2415,.3703,-.4059;4.3333,1.6296,.0924;3.3035,3.4316,-1.2165;1.5645,3.7017,-1.1488;2.2053,2.2562,-1.9351;4.3457,-.2057,1.7446;3.7494,1.2742,2.4871;2.6254,-.0066,2.0455;.155,-3.125,.1112;1.044,-2.5704,-1.3125;3.1842,-2.6489,-.0244;2.305,-3.2071,1.4086;2.3807,-4.2188,-.032; 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" 265.20496099999986 AuxInfo=1/0/N:14,16,13,11,15,8,10,9,12,7,6,5,4,3,2,1/CRV:9.3,11.1,12.1,14.4/rA:34nSSP4OO1O1NCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;;s3;s7;s1;s2s8;s9;s2s6s7;s9;s11;s4;s15;s8;s8;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:.6072,1.6151,.6608;-3.7859,-.5967,.3297;.3303,-.031,-.5575;.9387,-1.2278,.2913;.7941,.0782,-1.9619;-1.5542,-.6905,1.7295;-1.3596,-.2665,-.522;-2.1956,.1617,-1.6456;2.3129,2.2088,.2358;-3.5302,-.5404,-1.4652;3.3906,1.1399,.3553;-2.0432,-.5358,.6404;2.3378,2.9363,-1.096;3.5284,.5164,1.7332;1.0367,-2.5749,-.221;2.3018,-3.1894,.3185;-1.7403,-.1235,-2.5899;-2.3204,1.2463,-1.6279;2.4611,2.9399,1.0365;-4.3366,.0121,-1.9417;-3.5128,-1.5552,-1.8603;3.2415,.3703,-.4059;4.3333,1.6296,.0924;3.3035,3.4316,-1.2165;1.5645,3.7017,-1.1488;2.2053,2.2562,-1.9351;4.3457,-.2057,1.7446;3.7494,1.2742,2.4871;2.6254,-.0066,2.0455;.155,-3.125,.1112;1.044,-2.5704,-1.3125;3.1843,-2.6489,-.0244;2.305,-3.2071,1.4086;2.3807,-4.2188,-.032; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 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 1993 GEPOL Volume 2018.2906 GEPOL Surface-area 1101.9628 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1772.21149015 1697.82515077 -3470.03664092 -5816.13082078 2346.09417986 -0.03023450 -3539.44211346 1767.23062331 2.00281846 75.000044761028 75.000044761028 150.000089522056 -116.181977953143 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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101.8738 102.1079 102.3516 102.4771 102.7623 102.8757 103.2282 103.3251 103.4183 103.7837 104.2683 104.3696 104.8550 105.5315 105.6510 105.8355 106.8075 107.1503 107.2892 107.3625 107.6394 107.7893 108.0498 108.3994 108.6928 108.9323 109.0598 109.2181 109.3731 109.8670 109.9804 110.4559 110.5152 110.8682 110.9512 111.0064 111.2536 111.3129 111.6626 111.8625 112.1764 112.5924 112.6919 112.9864 113.0837 113.3373 113.5848 113.7018 114.1342 114.1922 114.3174 114.6301 114.7438 115.1227 115.4208 115.5413 115.5700 115.7523 115.9490 116.0613 116.1256 116.7789 116.9948 117.5662 117.6406 117.6699 117.9579 118.3323 118.6514 119.0725 119.7460 119.8101 120.1022 120.1262 120.9885 121.0686 121.3321 121.6535 121.7935 122.0069 122.5249 122.9911 123.0799 123.3268 123.6549 123.7489 124.3406 125.1834 126.6768 127.2058 127.3983 127.6376 127.7451 127.9700 128.5353 128.8623 129.4268 129.6411 129.9708 130.0458 130.3437 130.3926 130.9866 131.7001 132.1056 132.6231 133.3144 133.3758 133.4218 133.5969 133.7666 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