Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O N 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 H H 1 1 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.46,.9007,-.9339;-1.3892,.9041,1.055;3.7876,-1.2489,.483;-.2807,1.2528,-.8979;1.7077,-.0809,-.2359;3.1022,.0266,.3647;1.0501,1.2908,-.3351;4.1835,-1.7767,-.8048;4.9394,-1.1326,1.3499;-3.7218,.659,-.3072;-3.952,-.8041,.0184;-1.3742,1.0033,-.1578;-5.3549,-1.015,.5696;1.7427,-.5233,-1.2351;1.095,-.7393,.386;3.0101,.4504,1.3687;3.7007,.7498,-.2185;1.005,1.7654,.6458;1.6512,1.9463,-.9672;-.368,1.2253,-1.9019;4.6931,-2.7327,-.6746;4.8657,-1.1091,-1.3559;3.318,-1.9619,-1.4406;4.6353,-.7975,2.3428;5.7018,-.4286,.9797;5.4218,-2.1048,1.4658;-4.4582,1.0002,-1.0366;-3.8318,1.2802,.5852;-3.8146,-1.4041,-.8852;-3.2157,-1.15,.7469;-5.5215,-.4291,1.4755;-6.1183,-.7261,-.1554;-5.5227,-2.0619,.8226; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 824.0091762345 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 7.010e-05 Time for diagonalization 0.167 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.086 sec Total time needed 0.255 sec 8 8 7 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 1 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.46,.9007,-.9339;-1.3892,.9041,1.055;3.7876,-1.2489,.483;-.2807,1.2528,-.8979;1.7077,-.0809,-.2359;3.1022,.0266,.3647;1.0501,1.2908,-.3351;4.1835,-1.7767,-.8048;4.9394,-1.1326,1.3499;-3.7218,.659,-.3072;-3.952,-.8041,.0184;-1.3742,1.0033,-.1578;-5.3549,-1.015,.5696;1.7427,-.5233,-1.2351;1.095,-.7393,.386;3.0101,.4504,1.3687;3.7007,.7498,-.2185;1.005,1.7654,.6458;1.6512,1.9463,-.9672;-.368,1.2253,-1.9019;4.6931,-2.7327,-.6746;4.8657,-1.1091,-1.3559;3.318,-1.9619,-1.4406;4.6353,-.7975,2.3428;5.7018,-.4286,.9797;5.4218,-2.1048,1.4658;-4.4582,1.0002,-1.0366;-3.8318,1.2802,.5852;-3.8146,-1.4041,-.8852;-3.2157,-1.15,.7469;-5.5215,-.4291,1.4755;-6.1183,-.7261,-.1554;-5.5227,-2.0619,.8226; 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" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-2.46,.9007,-.9339;-1.3892,.9041,1.055;3.7876,-1.2489,.483;-.2807,1.2528,-.8979;1.7077,-.0809,-.2359;3.1022,.0266,.3647;1.0501,1.2908,-.3351;4.1835,-1.7767,-.8048;4.9394,-1.1326,1.3499;-3.7218,.659,-.3072;-3.952,-.8041,.0184;-1.3742,1.0033,-.1578;-5.3549,-1.015,.5696;1.7427,-.5233,-1.2351;1.095,-.7393,.386;3.0101,.4504,1.3687;3.7007,.7498,-.2185;1.005,1.7654,.6458;1.6512,1.9463,-.9672;-.368,1.2253,-1.9019;4.6931,-2.7327,-.6746;4.8657,-1.1091,-1.3559;3.318,-1.9619,-1.4406;4.6353,-.7975,2.3428;5.7018,-.4286,.9797;5.4218,-2.1048,1.4658;-4.4582,1.0002,-1.0366;-3.8318,1.2802,.5852;-3.8146,-1.4041,-.8852;-3.2157,-1.15,.7469;-5.5215,-.4291,1.4755;-6.1183,-.7261,-.1554;-5.5227,-2.0619,.8226; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 2012 GEPOL Volume 1444.2381 GEPOL Surface-area 914.4108 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06269038 824.00917623 -1439.07186661 -2469.89460205 1030.82273543 -0.02223201 -1227.25781413 612.19512375 2.00468407 51.999934997894 51.999934997894 103.999869995787 -59.906790158469 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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123.2843 123.8617 124.2276 124.3991 125.3759 125.8518 126.3597 126.7527 127.2228 127.7600 128.1119 128.3820 128.5216 128.7737 129.1941 129.4235 129.9407 130.2520 130.5871 130.6624 131.2940 131.5489 131.8518 132.1335 132.9139 133.1103 133.1478 134.0607 134.5679 134.7039 135.1028 135.2010 135.3594 135.9525 136.2523 136.7963 136.8571 137.3002 137.6448 137.8445 137.9519 138.1063 138.9248 139.2844 139.5174 140.0006 140.1619 140.6463 140.7912 141.2990 141.4202 141.6012 142.2162 142.9054 143.5504 143.7011 143.9054 144.4893 144.7688 145.1748 145.3849 145.4618 145.6740 146.2044 146.3736 146.8379 147.0648 147.3186 147.8611 148.0345 148.3807 148.5138 148.7309 148.8005 149.0921 149.3883 149.8945 150.1310 150.2309 150.6586 151.1809 151.7914 152.0896 152.2226 152.5765 152.6499 152.9593 153.1764 153.6606 154.0906 154.1893 154.5835 154.8305 155.0060 155.1379 155.4150 155.6591 155.7902 155.9748 156.2756 156.7528 157.3450 157.7362 157.8448 158.0013 158.2681 158.3352 158.4451 158.9412 159.1704 159.5055 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