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 33 34 35 36 37 38 39 40 O O O O N C C C C C C 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 H H H H 1 1 1 1 2 3 3 3 3 3 3 3 3 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 4 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-1.9827,-.7673,-.0344;3.1746,-2.5373,-.7252;-4.7106,3.0189,-.7736;-4.7059,2.719,1.4629;-4.2132,1.0269,.0251;-2.4737,-.2706,1.1974;-3.947,.0135,1.0143;-.6915,-1.1454,-.1277;1.9288,-2.0092,-.5078;.2325,-1.0606,.9094;-.2879,-1.6604,-1.3589;1.5379,-1.4989,.719;1.0146,-2.0813,-1.5502;4.298,-1.8841,-.3117;-4.5495,2.2905,.3354;5.3844,-2.6813,.0277;4.4017,-.4982,-.2768;-5.0927,4.3918,-.6343;6.5806,-2.088,.4009;5.6038,.0805,.1077;6.6961,-.7052,.4487;-3.929,5.2923,-.291;-2.3471,-1.0103,1.9961;-1.9421,.6417,1.4912;-4.4663,-.9051,.7326;-4.3598,.3254,1.972;-.0402,-.6692,1.8801;-1.0022,-1.727,-2.1702;2.2365,-1.4438,1.5448;1.3179,-2.4814,-2.5096;-4.0967,.786,-.9478;5.291,-3.7597,-.0059;3.5639,.1307,-.5506;-5.8996,4.4914,.0946;-5.5002,4.6578,-1.6093;7.4241,-2.7138,.6631;5.6832,1.1599,.1339;7.6289,-.2445,.7459;-4.2638,6.3306,-.3174;-3.532,5.0994,.705;-3.119,5.1892,-1.0142; 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 1287 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 948 ENuc 1636.0485664137 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 7.563e-06 Time for diagonalization 0.292 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.253 sec Total time needed 0.552 sec 8 8 8 8 7 6 6 6 6 6 6 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 1 1 1 1 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-1.9827,-.7673,-.0344;3.1746,-2.5373,-.7252;-4.7106,3.0189,-.7736;-4.7059,2.719,1.4629;-4.2132,1.0269,.0251;-2.4737,-.2706,1.1974;-3.947,.0135,1.0143;-.6915,-1.1454,-.1277;1.9288,-2.0092,-.5078;.2325,-1.0605,.9094;-.2879,-1.6604,-1.3589;1.5379,-1.4989,.719;1.0146,-2.0813,-1.5502;4.298,-1.8841,-.3117;-4.5495,2.2905,.3354;5.3844,-2.6813,.0277;4.4017,-.4982,-.2768;-5.0927,4.3918,-.6343;6.5806,-2.088,.4009;5.6038,.0805,.1077;6.6961,-.7052,.4487;-3.929,5.2923,-.291;-2.3471,-1.0103,1.9961;-1.9421,.6417,1.4912;-4.4663,-.9051,.7326;-4.3598,.3254,1.972;-.0402,-.6692,1.8801;-1.0022,-1.727,-2.1702;2.2365,-1.4438,1.5448;1.3179,-2.4814,-2.5096;-4.0967,.786,-.9478;5.291,-3.7597,-.0059;3.5639,.1307,-.5506;-5.8996,4.4914,.0946;-5.5002,4.6578,-1.6093;7.4241,-2.7138,.6631;5.6832,1.1599,.1339;7.6289,-.2445,.7459;-4.2638,6.3306,-.3174;-3.532,5.0994,.705;-3.119,5.1892,-1.0142; 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" 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-1.9827,-.7673,-.0344;3.1746,-2.5373,-.7252;-4.7106,3.0189,-.7736;-4.7059,2.719,1.4629;-4.2132,1.0269,.0251;-2.4737,-.2706,1.1974;-3.947,.0135,1.0143;-.6915,-1.1454,-.1277;1.9288,-2.0092,-.5078;.2325,-1.0606,.9094;-.2879,-1.6604,-1.3589;1.5379,-1.4989,.719;1.0146,-2.0813,-1.5502;4.298,-1.8841,-.3117;-4.5495,2.2905,.3354;5.3844,-2.6813,.0277;4.4017,-.4982,-.2768;-5.0927,4.3918,-.6343;6.5806,-2.088,.4009;5.6038,.0805,.1077;6.6961,-.7052,.4487;-3.929,5.2923,-.291;-2.3471,-1.0103,1.9961;-1.9421,.6417,1.4912;-4.4663,-.9051,.7326;-4.3598,.3254,1.972;-.0402,-.6692,1.8801;-1.0022,-1.727,-2.1702;2.2365,-1.4438,1.5448;1.3179,-2.4814,-2.5096;-4.0967,.786,-.9478;5.291,-3.7597,-.0059;3.5639,.1307,-.5506;-5.8996,4.4914,.0946;-5.5002,4.6578,-1.6093;7.4241,-2.7138,.6631;5.6832,1.1599,.1339;7.6289,-.2445,.7459;-4.2638,6.3306,-.3174;-3.532,5.0994,.705;-3.119,5.1892,-1.0142; 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 2459 GEPOL Volume 2066.4458 GEPOL Surface-area 1226.7795 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1015.02802410 1636.04856641 -2651.07659051 -4630.12194475 1979.04535424 -0.02911839 -2025.67314469 1010.64512059 2.00433674 80.000046430456 80.000046430456 160.000092860912 -97.184569453049 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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107.1936 107.2761 107.4539 107.6159 107.7082 107.8390 107.9479 108.0602 108.3145 108.5586 108.7657 108.9688 109.2040 109.3312 109.5144 109.6981 109.9360 110.0980 110.3458 110.7391 111.0164 111.2096 111.3121 111.4462 111.4943 111.9706 112.4191 112.4516 112.7015 112.8568 113.0408 113.2757 113.5472 113.6223 113.7554 113.8946 114.0602 114.2732 114.6034 114.6791 114.9422 115.1791 115.3654 115.5616 115.9113 116.0093 116.2568 116.6280 116.7551 116.8046 116.8946 117.0613 117.3930 117.8264 117.9386 117.9523 118.1998 118.2427 118.3097 118.6643 118.7131 118.8782 119.0148 119.2915 119.4571 119.5904 119.6536 119.7578 120.0170 120.1767 120.3134 120.5625 120.7099 120.9495 121.1801 121.2917 121.5062 121.7599 122.1702 122.3896 122.7059 122.8120 123.0966 123.5479 124.0296 124.9085 125.0320 125.3695 125.6952 125.9964 126.2948 126.5229 126.8127 127.0005 127.1708 127.5986 127.9792 128.1408 128.3274 128.4894 128.7930 129.2011 129.3392 129.5742 129.6285 129.7245 130.1393 130.3451 130.6348 130.8741 131.2009 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