Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O 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 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.556,-.8947,.4653;-2.9418,-2.3282,-.0822;.9792,-.2505,.7359;1.7544,.8805,.0687;-.5375,-.0802,.724;3.2639,.7149,.2004;-1.1594,-.1205,-.6678;4.0599,1.8388,-.451;-2.678,-.0045,-.6474;5.5636,1.6632,-.3002;-3.3724,-1.2006,-.0581;1.2398,-1.2018,.2593;1.3096,-.3347,1.7761;1.4929,.9441,-.9922;1.4546,1.8357,.5145;-.9775,-.8678,1.3428;-.8006,.8667,1.2079;3.5295,.6545,1.2617;3.5635,-.2421,-.2411;-.8631,-1.0372,-1.1839;-.7744,.7045,-1.2706;3.7597,2.7964,-.0142;3.8044,1.8965,-1.5137;-3.0572,.0914,-1.6714;-2.9919,.902,-.1264;6.1131,2.4767,-.7766;5.9026,.7298,-.7541;5.858,1.6417,.7511;-4.9943,-1.6983,.7869; 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 737 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 593 ENuc 607.8896458441 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 4.629e-05 Time for diagonalization 0.121 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.059 sec Total time needed 0.182 sec 8 8 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 1 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.556,-.8947,.4653;-2.9418,-2.3282,-.0822;.9792,-.2505,.7359;1.7544,.8805,.0687;-.5375,-.0802,.724;3.2639,.7149,.2004;-1.1594,-.1205,-.6678;4.0599,1.8388,-.451;-2.6779,-.0045,-.6474;5.5636,1.6632,-.3002;-3.3724,-1.2006,-.0581;1.2399,-1.2018,.2593;1.3096,-.3347,1.7761;1.4929,.9441,-.9922;1.4546,1.8357,.5145;-.9775,-.8678,1.3428;-.8006,.8667,1.2079;3.5295,.6545,1.2617;3.5635,-.2421,-.2411;-.8631,-1.0372,-1.1839;-.7745,.7045,-1.2706;3.7597,2.7964,-.0142;3.8044,1.8965,-1.5137;-3.0572,.0914,-1.6714;-2.9919,.902,-.1264;6.1131,2.4767,-.7766;5.9026,.7298,-.7541;5.858,1.6417,.7511;-4.9943,-1.6983,.7869; 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" 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.556,-.8947,.4653;-2.9418,-2.3282,-.0822;.9792,-.2505,.7359;1.7544,.8805,.0687;-.5375,-.0802,.724;3.2639,.7149,.2004;-1.1594,-.1205,-.6678;4.0599,1.8388,-.451;-2.678,-.0045,-.6474;5.5636,1.6632,-.3002;-3.3724,-1.2006,-.0581;1.2398,-1.2018,.2593;1.3096,-.3347,1.7761;1.4929,.9441,-.9922;1.4546,1.8357,.5145;-.9775,-.8678,1.3428;-.8006,.8667,1.2079;3.5295,.6545,1.2617;3.5635,-.2421,-.2411;-.8631,-1.0372,-1.1839;-.7744,.7045,-1.2706;3.7597,2.7964,-.0142;3.8044,1.8965,-1.5137;-3.0572,.0914,-1.6714;-2.9919,.902,-.1264;6.1131,2.4767,-.7766;5.9026,.7298,-.7541;5.858,1.6417,.7511;-4.9943,-1.6983,.7869; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 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 1801 GEPOL Volume 1238.8200 GEPOL Surface-area 798.6585 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -504.35977075 607.88964584 -1112.24941660 -1888.85414489 776.60472829 -0.01714442 -1006.30754046 501.94776971 2.00480528 44.000091261297 44.000091261297 88.000182522594 -49.759730463503 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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109.3055 109.4191 109.8546 110.0566 110.2095 110.3960 110.5362 110.8235 111.0494 111.1748 111.9021 112.1237 112.2375 112.6241 112.7576 112.9569 113.1007 113.4305 113.4635 113.6714 113.9507 114.2724 114.4333 114.7467 114.8076 115.2443 115.5052 115.6564 115.7264 115.9748 116.2946 116.6782 116.8887 117.1521 117.4842 117.7952 118.0345 118.3578 118.5395 118.8066 119.1428 119.5238 119.9691 120.0535 120.3346 120.4698 120.6509 120.7624 121.0299 121.3827 121.6526 122.0706 122.4408 122.5047 122.8205 123.5504 123.7812 124.0434 124.2513 124.9587 125.2754 126.2640 126.3348 126.8412 127.2836 127.6097 128.0927 128.4379 128.5975 128.9476 129.2538 130.0849 130.4014 130.7482 131.1069 131.6547 131.7705 132.5360 132.8480 133.1633 133.5877 134.0087 134.8358 134.9961 135.3752 135.8922 136.1708 136.3003 136.5608 136.8216 137.1554 137.4564 137.9395 138.1049 138.2332 138.8187 139.4130 139.7897 140.6126 140.6369 141.0361 141.1592 141.8961 142.3789 142.7952 143.2008 144.1653 144.5121 145.4561 145.5522 146.5191 146.6958 147.5382 147.9068 148.3720 148.8916 149.2299 149.8635 150.1813 150.8547 151.0762 151.3623 151.7757 152.0711 152.5378 153.0858 153.1560 153.2669 153.5402 153.8475 154.0124 154.1471 154.3380 154.4361 154.7962 154.9384 155.5311 155.6550 155.8930 156.4272 157.1379 157.4728 157.9560 158.4352 158.4845 158.7237 159.0046 159.1610 159.9857 160.1935 160.4683 161.2147 162.2169 166.1938 167.0178 170.6782 175.5491 175.6851 178.3512 178.9766 180.0546 181.7369 184.4168 185.8559 189.3919 189.6108 192.5933 196.1946 201.2227 204.7561 206.7271 636.1983 636.8276 637.7819 639.0430 639.8597 640.8530 641.5839 642.8965 646.0053 1196.9290 1198.3133 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 28 O O 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 -0.305450 -0.457388 -0.123790 -0.107813 -0.148523 -0.117291 -0.108871 -0.075831 -0.138011 -0.280298 0.391151 0.064582 0.071053 0.059916 0.057471 0.079867 0.065980 0.055578 0.057199 0.066860 0.079336 0.053479 0.053447 0.116716 0.091213 0.089149 0.077388 0.077170 0.255708 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 O O 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 8.3055 8.4574 6.1238 6.1078 6.1485 6.1173 6.1089 6.0758 6.1380 6.2803 5.6088 0.9354 0.9289 0.9401 0.9425 0.9201 0.9340 0.9444 0.9428 0.9331 0.9207 0.9465 0.9466 0.8833 0.9088 0.9109 0.9226 0.9228 0.7443 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3055 -0.4574 -0.1238 -0.1078 -0.1485 -0.1173 -0.1089 -0.0758 -0.1380 -0.2803 0.3912 0.0646 0.0711 0.0599 0.0575 0.0799 0.0660 0.0556 0.0572 0.0669 0.0793 0.0535 0.0534 0.1167 0.0912 0.0891 0.0774 0.0772 0.2557 2.1743 2.0280 3.8945 3.8707 3.8969 3.8887 3.8621 3.8742 3.8629 3.9480 4.2020 1.0095 1.0102 1.0096 1.0097 1.0200 1.0090 1.0094 1.0079 1.0249 1.0149 1.0070 1.0074 1.0085 1.0217 1.0044 1.0008 1.0009 0.9959 2.1743 2.0280 3.8945 3.8707 3.8969 3.8887 3.8621 3.8742 3.8629 3.9480 4.2020 1.0095 1.0102 1.0096 1.0097 1.0200 1.0090 1.0094 1.0079 1.0249 1.0149 1.0070 1.0074 1.0085 1.0217 1.0044 1.0008 1.0009 0.9959 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.2325 0.9298 1.9407 0.9300 0.9419 1.0096 1.0107 0.9416 1.0029 1.0052 0.9220 1.0094 1.0043 0.9444 1.0063 1.0014 0.9407 1.0012 1.0019 0.9413 1.0033 1.0030 0.9682 0.9657 0.9952 1.0008 0.9957 0.9958 0 10 0 28 1 10 2 3 2 4 2 11 2 12 3 5 3 13 3 14 4 6 4 15 4 16 5 7 5 17 5 18 6 8 6 19 6 20 7 9 7 21 7 22 8 10 8 23 8 24 9 25 9 26 9 27 -0.009490870 -504.369261622884 22.17476 -22.59307 -0.41831 9.48182 -8.62381 0.85801 -0.67630 0.68905 0.01275 0.95463 2.42649