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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H 1 1 1 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.9396,1.51,.7958;3.7248,-.189,.2474;3.1886,1.8765,.2761;-.1174,-.8266,-.7598;1.8376,-1.9022,-.2598;1.6218,.4825,-.1789;2.8849,.7067,.1231;-1.7822,.5892,.421;-2.7869,-.515,.8057;-2.6744,1.8367,.2605;-1.0171,.304,-.8669;-4.1381,.1356,.5323;1.1631,-.7652,-.3854;1.2789,-3.2141,-.4833;-1.0596,.7446,1.2245;-2.6926,-.7745,1.8608;-2.6568,-1.4357,.2336;-2.2862,2.7078,.7903;-2.7642,2.1087,-.8017;-.4487,1.1799,-1.1731;-1.7191,.0802,-1.6729;-4.4447,-.0233,-.5113;-4.9401,-.2312,1.1745;-.5422,-1.7366,-.8441;2.8085,-1.8107,-.001;.4746,-3.4431,.219;2.0675,-3.945,-.3334;.9027,-3.3315,-1.5015; 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 840 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 630 ENuc 950.1706609192 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 5.893e-05 Time for diagonalization 0.136 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.209 sec 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.9396,1.51,.7958;3.7248,-.189,.2474;3.1886,1.8765,.2761;-.1174,-.8266,-.7598;1.8376,-1.9022,-.2598;1.6218,.4825,-.1789;2.8849,.7067,.1231;-1.7822,.5892,.421;-2.7869,-.515,.8057;-2.6744,1.8367,.2605;-1.0171,.304,-.8669;-4.1381,.1356,.5323;1.1631,-.7652,-.3854;1.2789,-3.2141,-.4833;-1.0596,.7446,1.2245;-2.6926,-.7745,1.8608;-2.6568,-1.4357,.2336;-2.2862,2.7078,.7903;-2.7642,2.1087,-.8017;-.4487,1.1799,-1.1731;-1.7191,.0802,-1.6729;-4.4447,-.0233,-.5113;-4.9401,-.2312,1.1745;-.5422,-1.7366,-.8441;2.8085,-1.8107,-.001;.4746,-3.4431,.219;2.0675,-3.945,-.3334;.9027,-3.3315,-1.5015; 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" 188.09989999999993 AuxInfo=1/0/N:14,9,12,11,10,8,13,5,4,6,7,2,3,1/E:(12,13)/CRV:7.3,10.2,12.1,13.1/rA:28nOO1O1NNN2NCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s2s3s6;;s8;s1s8;s4s8;s1s9;s4s5s6;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s5;s14;s14;s14;/rC:-3.9396,1.51,.7958;3.7248,-.189,.2474;3.1886,1.8765,.2761;-.1174,-.8266,-.7598;1.8376,-1.9022,-.2598;1.6218,.4825,-.1789;2.8849,.7067,.1231;-1.7822,.5892,.421;-2.7869,-.515,.8057;-2.6744,1.8367,.2605;-1.0171,.304,-.8669;-4.1381,.1356,.5323;1.1631,-.7652,-.3854;1.2789,-3.2141,-.4833;-1.0596,.7446,1.2245;-2.6926,-.7745,1.8608;-2.6568,-1.4357,.2336;-2.2862,2.7078,.7903;-2.7642,2.1087,-.8017;-.4487,1.1799,-1.1731;-1.7191,.0802,-1.6729;-4.4447,-.0233,-.5113;-4.9401,-.2312,1.1745;-.5422,-1.7366,-.8441;2.8085,-1.8107,-.001;.4746,-3.4431,.219;2.0675,-3.945,-.3334;.9027,-3.3315,-1.5015; 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 1637 GEPOL Volume 1355.9558 GEPOL Surface-area 816.6103 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -719.85179251 950.17066092 -1670.02245343 -2865.71606374 1195.69361031 -0.04331786 -1436.75940012 716.90760761 2.00410678 53.999985076980 53.999985076980 107.999970153960 -66.960443914329 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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126.7545 126.9750 127.3685 127.6381 127.9166 128.2566 128.6829 128.8497 129.1120 129.2655 129.6943 129.8021 130.6511 131.2152 131.4786 131.6357 131.7423 131.8119 132.1161 132.2878 132.4847 132.9824 132.9992 133.8844 133.9299 134.1114 134.2635 134.5733 135.0966 135.3883 135.6544 135.8536 136.7398 137.3671 137.6679 138.2172 138.7830 138.8985 139.1372 139.3834 139.9534 140.4261 140.8259 141.2335 141.5209 141.7076 141.9841 142.2125 142.3027 142.8243 142.8614 142.9890 143.3202 143.4653 143.5856 144.2590 144.3222 145.4913 145.6557 146.0757 146.3599 146.5947 147.0112 147.1990 147.4172 148.1094 148.1589 148.3301 148.7597 148.9252 149.3058 149.7991 150.2120 150.5128 150.7521 151.0362 151.7346 152.3166 152.7850 152.9671 153.3560 153.5240 154.5119 154.6569 154.8897 155.3538 155.5857 156.0555 156.3161 156.5450 157.3661 157.9309 158.3392 158.4927 158.8676 159.0994 159.4604 159.7203 160.0155 160.8836 161.4571 162.2991 162.8325 163.0240 165.2031 166.0024 166.2196 168.8376 169.6108 171.9426 173.2561 174.2436 174.3640 174.9368 176.3119 176.8596 177.0759 177.1485 177.9227 179.2651 183.5912 187.0628 187.3080 188.1050 189.1163 189.5673 190.1283 190.6546 191.1607 192.8262 193.9710 198.6580 202.2560 202.7152 203.1996 203.8654 206.0698 206.8088 631.3402 635.8248 640.4003 641.7250 642.7790 643.6555 646.6549 881.7457 884.2620 898.0411 908.3541 1200.9759 1202.0649 1206.2159 -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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.393888 -0.474051 -0.453460 -0.207055 -0.203445 -0.365510 0.513206 0.026909 -0.167148 0.007320 -0.077849 0.019375 0.408575 -0.183081 0.071613 0.087194 0.065850 0.095792 0.069471 0.114689 0.124472 0.074744 0.096245 0.186553 0.200387 0.121614 0.120479 0.121001 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H 8.3939 8.4741 8.4535 7.2071 7.2034 7.3655 6.4868 5.9731 6.1671 5.9927 6.0778 5.9806 5.5914 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