Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O O N C C C H H H H H H H H 1 2 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 161.00956099999996 AuxInfo=1/0/N:9,8,10,7,5,6,2,3,4,1/E:(7,8)/CRV:3.3,6.1,9.1,10.4/rA:18nP4OOO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;;s1s7;s7;s5s6s9;s8;s8;s7;s9;s9;s2;s3;s5;/rC:-1.335,.1708,-.1581;-1.3621,.5727,1.4006;-2.8996,-.0124,-.4602;-.6129,1.1284,-1.0394;2.7967,.9772,-.6693;1.5923,.7244,1.1904;.6119,-1.7821,.2416;-.7297,-1.5447,-.24;1.6834,-1.0796,-.4087;1.9807,.3054,.1238;-.8028,-1.8592,-1.2849;-1.4164,-2.1827,.32;.6681,-1.7057,1.2479;1.4987,-1.0309,-1.4832;2.6146,-1.6471,-.2931;-.4796,.7817,1.745;-3.3243,.7676,-.8444;3.0204,1.8369,-.2785; 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 580 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 433 ENuc 721.3436154070 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 1.578e-04 Time for diagonalization 0.054 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.081 sec 15 8 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 161.00956099999996 AuxInfo=1/0/N:9,8,10,7,5,6,2,3,4,1/E:(7,8)/CRV:3.3,6.1,9.1,10.4/rA:18nP4OOO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;;s1s7;s7;s5s6s9;s8;s8;s7;s9;s9;s2;s3;s5;/rC:-1.335,.1708,-.1581;-1.3621,.5727,1.4006;-2.8996,-.0124,-.4602;-.6129,1.1284,-1.0394;2.7967,.9772,-.6693;1.5923,.7244,1.1904;.6119,-1.7821,.2416;-.7297,-1.5447,-.24;1.6834,-1.0796,-.4087;1.9807,.3054,.1238;-.8028,-1.8592,-1.2849;-1.4164,-2.1827,.32;.6681,-1.7057,1.2479;1.4987,-1.0309,-1.4832;2.6146,-1.6471,-.2931;-.4796,.7817,1.745;-3.3243,.7676,-.8444;3.0204,1.8369,-.2785; 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" 161.00956099999996 AuxInfo=1/0/N:9,8,10,7,5,6,2,3,4,1/E:(7,8)/CRV:3.3,6.1,9.1,10.4/rA:18nP4OOO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;;s1s7;s7;s5s6s9;s8;s8;s7;s9;s9;s2;s3;s5;/rC:-1.335,.1708,-.1581;-1.3621,.5727,1.4006;-2.8996,-.0124,-.4602;-.6129,1.1284,-1.0394;2.7967,.9772,-.6693;1.5923,.7244,1.1904;.6119,-1.7821,.2416;-.7297,-1.5447,-.24;1.6834,-1.0796,-.4087;1.9807,.3054,.1238;-.8028,-1.8592,-1.2849;-1.4164,-2.1827,.32;.6681,-1.7057,1.2479;1.4987,-1.0309,-1.4832;2.6146,-1.6471,-.2931;-.4796,.7817,1.745;-3.3243,.7676,-.8444;3.0204,1.8369,-.2785; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 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 1132 GEPOL Volume 970.8968 GEPOL Surface-area 596.6087 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -891.60932499 721.34361541 -1612.95294040 -2660.52210043 1047.56916003 -0.03773331 -1780.18611018 888.57678519 2.00341281 43.999931680117 43.999931680117 87.999863360233 -65.596217654660 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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33.0090 33.5018 34.0114 34.3733 34.9844 35.2099 36.0287 36.5771 36.8436 37.0141 37.3867 37.6158 38.1129 38.4443 38.9305 39.9394 40.1711 40.3688 40.4762 40.7595 40.9725 41.4472 41.9565 42.5781 42.8008 43.0144 43.7013 44.0306 44.3333 44.8492 45.0264 45.7406 46.2963 46.4265 47.2494 47.5640 48.3255 49.8595 50.1131 50.9899 51.2764 51.8412 52.2193 52.4002 52.8697 53.2064 53.5749 53.8835 54.1558 54.8665 55.3227 55.9022 56.3264 56.7329 57.2703 57.5355 58.0091 58.2614 58.6349 59.3411 59.5054 60.2923 61.0168 61.2998 61.8260 62.4856 62.5135 63.5808 63.7556 64.3242 65.5271 66.3472 66.9033 67.1392 67.9859 68.5347 69.0296 70.8005 71.1230 71.8872 72.8525 73.6660 74.2344 74.9233 75.4232 76.3266 76.3621 76.7592 77.1556 78.3963 79.0580 79.1271 79.7099 80.7004 81.1557 81.4390 81.9436 82.1481 83.0594 83.2703 83.8226 84.3909 84.4978 84.7655 85.0277 85.7538 85.8256 86.0250 86.9152 87.1320 88.0048 88.3022 88.3878 88.9592 89.8723 90.1496 90.7437 90.9321 91.2250 91.8845 92.1311 92.9543 93.3441 93.3943 93.7713 94.1724 94.2262 94.4894 95.2299 95.6411 95.9107 96.0715 97.4012 98.0274 98.2636 98.5528 99.1457 99.5227 100.1020 100.6575 100.8420 101.3142 101.5249 101.9922 102.3737 102.9820 103.3113 103.7582 104.0843 104.4633 105.7844 107.0598 107.6826 108.1020 108.5273 108.9347 109.0502 109.5853 110.1832 110.2256 111.1739 111.3116 111.4913 112.4892 112.9790 113.3740 113.7872 114.0308 114.5507 114.9499 115.6279 115.7596 116.1494 116.7358 117.3063 118.5174 118.5980 118.8251 119.7907 120.6411 120.9794 121.4025 121.9450 123.1153 124.1078 125.9935 127.4323 128.3316 129.1776 130.3432 130.4285 131.6072 132.9895 134.0675 135.0131 135.3119 136.0593 136.4971 136.5848 137.0609 138.4318 139.8004 140.4199 141.1535 141.3865 141.8293 142.5186 143.0633 143.1795 143.7615 143.8618 144.4127 145.2467 145.4338 145.8290 146.3421 146.8055 147.5589 147.8163 147.8925 148.4750 149.3642 149.5365 150.2738 150.7202 151.2124 152.0202 152.4952 152.7995 153.0387 153.5348 154.3563 154.9458 155.4761 156.1610 156.8968 157.8513 158.1910 161.2315 166.0106 166.7015 167.0733 167.5375 168.8645 170.5292 172.0539 174.5772 175.1513 175.4493 176.2561 176.6790 177.1999 177.5581 177.9330 177.9689 178.2205 178.8086 179.6354 180.0768 181.5672 181.6426 182.0515 182.2293 182.6536 183.3941 183.7869 184.2735 185.9106 186.1857 187.0848 187.7974 188.9203 189.2604 190.3801 190.9259 192.4477 192.7032 194.8946 196.6719 199.7057 200.7405 201.2947 202.0877 203.4396 205.0594 206.8596 218.5286 230.3322 236.7228 462.4001 636.0686 637.5897 641.4734 897.0155 1190.8888 1194.7137 1196.4049 1198.1451 1200.1780 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O O N C C C H H H H H H H H 0.844726 -0.403400 -0.407650 -0.641571 -0.295921 -0.473662 -0.320233 -0.098939 -0.031988 0.397901 0.114565 0.130092 0.145708 0.115382 0.130070 0.270392 0.262023 0.262505 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O O N C C C H H H H H H H H 14.1553 8.4034 8.4077 8.6416 8.2959 8.4737 7.3202 6.0989 6.0320 5.6021 0.8854 0.8699 0.8543 0.8846 0.8699 0.7296 0.7380 0.7375 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8447 -0.4034 -0.4077 -0.6416 -0.2959 -0.4737 -0.3202 -0.0989 -0.0320 0.3979 0.1146 0.1301 0.1457 0.1154 0.1301 0.2704 0.2620 0.2625 5.2588 2.0798 2.1427 1.9172 2.1962 1.9993 2.9893 3.9053 3.8775 4.1536 1.0099 1.0083 1.0283 1.0155 1.0012 1.0087 0.9960 0.9901 5.2588 2.0798 2.1427 1.9172 2.1962 1.9993 2.9893 3.9053 3.8775 4.1536 1.0099 1.0083 1.0283 1.0155 1.0012 1.0087 0.9960 0.9901 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 1.1400 1.1862 1.8445 0.9282 0.9242 0.9360 1.2513 0.9254 1.8723 0.9876 0.9838 0.9827 0.9682 0.9637 0.9430 0.9865 0.9534 0 1 0 2 0 3 0 7 1 15 2 16 4 9 4 17 5 9 6 7 6 8 6 12 7 10 7 11 8 9 8 13 8 14 -0.007570495 -891.616895486762 2.99672 -2.58652 0.41020 -4.90499 4.27916 -0.62583 -0.59169 0.66708 0.07539 0.75207 1.91162