Orca 4.2.1 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 O O N C C C C C C C C C C C C H H H H H H H H H H H 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 190.13389999999993 AuxInfo=1/0/N:9,15,13,14,11,12,8,10,5,7,4,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26nOO1NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s3;s4;s5;s1s8;s7;s7;s11;s12;s13s14;s8;s3;s9;s9;s9;s10;s11;s12;s13;s14;s15;/rC:4.0508,-.3928,-.032;.3529,1.6372,.1168;-.5145,-.4578,-.0127;1.8505,-.1893,.0359;3.0371,.4888,-.0471;.5143,.4279,.0502;-1.8916,-.218,-.0068;2.1944,-1.584,.1089;3.4256,1.9113,-.1576;3.5373,-1.6409,.0637;-2.7167,-1.3438,-.0927;-2.4815,1.0446,.0767;-4.0938,-1.2159,-.0969;-3.8661,1.1557,.0716;-4.6824,.0392,-.0147;1.5411,-2.4377,.1961;-.2708,-1.4324,-.094;4.0142,2.0809,-1.0615;2.5545,2.555,-.1894;4.0422,2.2108,.6924;4.2438,-2.454,.0931;-2.2742,-2.3314,-.1578;-1.8839,1.9379,.1438;-4.7073,-2.1049,-.1649;-4.3056,2.1429,.1366;-5.7592,.1432,-.0179; 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 Number of auxiliary basis functions 856 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 619 ENuc 907.2285420718 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 8.129e-06 Time for diagonalization 0.101 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.072 sec Total time needed 0.175 sec 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 190.13389999999993 AuxInfo=1/0/N:9,15,13,14,11,12,8,10,5,7,4,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26nOO1NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s3;s4;s5;s1s8;s7;s7;s11;s12;s13s14;s8;s3;s9;s9;s9;s10;s11;s12;s13;s14;s15;/rC:4.0508,-.3928,-.032;.3529,1.6372,.1168;-.5145,-.4578,-.0127;1.8505,-.1892,.0359;3.0371,.4888,-.0471;.5143,.4279,.0502;-1.8916,-.218,-.0068;2.1944,-1.584,.1089;3.4256,1.9113,-.1576;3.5373,-1.6409,.0637;-2.7167,-1.3438,-.0927;-2.4815,1.0446,.0767;-4.0938,-1.2159,-.0969;-3.8661,1.1557,.0716;-4.6824,.0392,-.0147;1.5411,-2.4377,.1961;-.2708,-1.4324,-.094;4.0142,2.0809,-1.0615;2.5545,2.555,-.1894;4.0422,2.2108,.6924;4.2438,-2.454,.0932;-2.2742,-2.3314,-.1579;-1.8839,1.9379,.1438;-4.7073,-2.1049,-.1649;-4.3056,2.1429,.1366;-5.7592,.1432,-.0179; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 190.13389999999993 AuxInfo=1/0/N:9,15,13,14,11,12,8,10,5,7,4,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:26nOO1NC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s2s3s4;s3;s4;s5;s1s8;s7;s7;s11;s12;s13s14;s8;s3;s9;s9;s9;s10;s11;s12;s13;s14;s15;/rC:4.0508,-.3928,-.032;.3529,1.6372,.1168;-.5145,-.4578,-.0127;1.8505,-.1893,.0359;3.0371,.4888,-.0471;.5143,.4279,.0502;-1.8916,-.218,-.0068;2.1944,-1.584,.1089;3.4256,1.9113,-.1576;3.5373,-1.6409,.0637;-2.7167,-1.3438,-.0927;-2.4815,1.0446,.0767;-4.0938,-1.2159,-.0969;-3.8661,1.1557,.0716;-4.6824,.0392,-.0147;1.5411,-2.4377,.1961;-.2708,-1.4324,-.094;4.0142,2.0809,-1.0615;2.5545,2.555,-.1894;4.0422,2.2108,.6924;4.2438,-2.454,.0931;-2.2742,-2.3314,-.1578;-1.8839,1.9379,.1438;-4.7073,-2.1049,-.1649;-4.3056,2.1429,.1366;-5.7592,.1432,-.0179; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.1s) GEPOL surface points 900 GEPOL Volume 1414.1844 GEPOL Surface-area 798.1953 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -669.17325646 907.22854207 -1576.40179853 -2708.21216956 1131.81037102 -0.02197038 -1335.50105303 666.32779657 2.00427036 52.999930388883 52.999930388883 105.999860777767 -64.501743352498 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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121.9772 122.4161 122.7902 123.8511 124.2989 124.6867 125.4864 126.1865 126.2831 127.0617 127.4009 127.4559 128.1148 128.4693 128.9656 129.5774 129.8020 130.1857 130.3939 130.6449 130.9785 131.3323 131.5473 132.1912 132.2302 132.5500 132.8872 132.9836 133.2112 133.7046 133.7646 134.2385 134.6204 136.7242 137.0509 137.2985 138.0771 138.6557 138.7398 139.5524 140.9073 140.9816 141.4135 141.5493 141.6871 142.0599 142.8416 142.9824 143.7079 144.0687 144.3863 144.8707 144.9576 145.6399 145.9984 146.2330 147.1354 147.8780 148.1197 148.5673 148.6295 148.8402 149.8403 150.3834 150.7068 150.9143 151.1874 152.2073 152.6476 152.7757 153.5934 153.7541 155.1018 156.1278 156.4531 157.0996 158.2961 159.2866 159.5437 160.0038 160.9498 161.1906 161.6265 162.2978 162.4793 164.5011 165.6096 167.1918 168.1252 169.7453 170.2285 172.0034 173.3745 176.4071 177.1546 178.4863 179.5751 181.7732 184.3833 186.7760 187.0131 188.1250 188.7526 189.0167 189.2589 195.7141 196.8866 201.1662 201.7745 204.1324 619.5186 621.0497 632.7880 634.3113 635.2280 635.4448 637.3234 640.0061 643.9190 646.1750 652.0440 658.2071 904.7625 1199.5141 1204.9627 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.260939 -0.514494 -0.140665 -0.025301 0.147554 0.443811 0.229076 -0.310379 -0.249114 0.034182 -0.244443 -0.240005 -0.121482 -0.145117 -0.200608 0.147962 0.172839 0.108823 0.108720 0.109648 0.183891 0.132393 0.159938 0.158322 0.157478 0.157908 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 O O N C C C C C C C C C C C C H H H H H H H H H H H 8.2609 8.5145 7.1407 6.0253 5.8524 5.5562 5.7709 6.3104 6.2491 5.9658 6.2444 6.2400 6.1215 6.1451 6.2006 0.8520 0.8272 0.8912 0.8913 0.8904 0.8161 0.8676 0.8401 0.8417 0.8425 0.8421 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 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 -0.2609 -0.5145 -0.1407 -0.0253 0.1476 0.4438 0.2291 -0.3104 -0.2491 0.0342 -0.2444 -0.2400 -0.1215 -0.1451 -0.2006 0.1480 0.1728 0.1088 0.1087 0.1096 0.1839 0.1324 0.1599 0.1583 0.1575 0.1579 2.2925 1.9923 3.2877 3.5139 3.7588 4.0619 3.7533 3.9912 3.9301 3.8386 3.9545 3.9474 3.8994 3.9156 3.9185 1.0098 1.0080 0.9983 1.0284 0.9977 0.9850 1.0111 1.0388 0.9899 0.9916 0.9909 2.2925 1.9923 3.2877 3.5139 3.7588 4.0619 3.7533 3.9912 3.9301 3.8386 3.9545 3.9474 3.8994 3.9156 3.9185 1.0098 1.0080 0.9983 1.0284 0.9977 0.9850 1.0111 1.0388 0.9899 0.9916 0.9909 -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 1.1574 1.0658 1.8587 1.2316 1.0386 0.9621 1.5372 0.9527 1.1216 0.9082 1.3191 1.3683 1.7459 0.9679 0.9790 1.0048 0.9777 0.9642 1.4681 0.9817 1.4473 0.9501 1.3919 0.9806 1.4233 0.9787 0.9833 0 4 0 9 1 5 2 5 2 6 2 16 3 4 3 5 3 7 4 8 6 10 6 11 7 9 7 15 8 17 8 18 8 19 9 20 10 12 10 21 11 13 11 22 12 14 12 23 13 14 13 24 14 25 -0.008916130 -669.182172591313 -2.48151 2.81041 0.32890 0.29152 -2.08858 -1.79705 -0.42931 0.29278 -0.13653 1.83200 4.65657