Orca 5.0.3 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 18 19 20 21 22 23 24 25 26 27 28 29 S O O N 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 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-.1341,1.7419,.7769;.7153,-.9835,-.9383;1.5925,-1.4596,1.0951;2.8214,-.4511,-.5242;-1.491,-.3058,-.3998;-1.113,1.1242,-.6349;-.5525,-1.3273,-.5292;-2.7883,-.6575,-.0397;-.8855,-2.6543,-.3205;-3.1377,-1.9822,.1799;.7186,3.1426,.001;-2.1862,-2.9812,.0352;-.1958,4.2829,-.3994;1.7105,-.9884,-.0126;4.0155,-.2913,.269;-.5106,1.2296,-1.5394;-2.0111,1.7278,-.7629;-3.5334,.1217,.0679;-.139,-3.428,-.4478;1.4463,3.4776,.7427;1.2879,2.774,-.8553;-4.153,-2.2333,.4578;-2.452,-4.0173,.1994;-.7519,4.6637,.4575;.3882,5.1068,-.8147;-.9152,3.9787,-1.1604;2.7743,.0009,-1.4234;4.8327,-.0129,-.3911;4.287,-1.2228,.7633;3.9088,.4858,1.0285; 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 902 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 686 ENuc 1132.6717051053 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 6.678e-06 Time for diagonalization 0.162 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.096 sec Total time needed 0.261 sec 16 8 8 7 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 1 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-.1341,1.7419,.7769;.7153,-.9835,-.9383;1.5925,-1.4596,1.0951;2.8214,-.4511,-.5242;-1.491,-.3058,-.3998;-1.113,1.1242,-.6349;-.5525,-1.3273,-.5292;-2.7883,-.6575,-.0397;-.8855,-2.6543,-.3205;-3.1377,-1.9822,.1799;.7186,3.1426,.001;-2.1862,-2.9812,.0352;-.1958,4.2829,-.3994;1.7105,-.9884,-.0126;4.0155,-.2913,.269;-.5106,1.2296,-1.5394;-2.0111,1.7278,-.7629;-3.5334,.1217,.0679;-.139,-3.428,-.4478;1.4463,3.4776,.7427;1.2879,2.774,-.8553;-4.153,-2.2333,.4578;-2.452,-4.0173,.1994;-.7519,4.6637,.4575;.3882,5.1068,-.8147;-.9152,3.9787,-1.1604;2.7743,.0009,-1.4234;4.8327,-.0129,-.3911;4.287,-1.2228,.7633;3.9088,.4858,1.0285; 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" 210.18819999999994 AuxInfo=1/0/N:13,15,11,10,12,8,9,6,5,7,14,4,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1/rA:30nSOO1NC3CC3C3C3C3CC3CC3CHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s7;s8;s1;s9s10;s11;s2s3s4;s4;s6;s6;s8;s9;s11;s11;s10;s12;s13;s13;s13;s4;s15;s15;s15;/rC:-.1341,1.7419,.7769;.7153,-.9835,-.9383;1.5925,-1.4596,1.0951;2.8214,-.4511,-.5242;-1.491,-.3058,-.3998;-1.113,1.1242,-.6349;-.5525,-1.3273,-.5292;-2.7883,-.6575,-.0397;-.8855,-2.6543,-.3205;-3.1377,-1.9822,.1799;.7186,3.1426,.001;-2.1862,-2.9812,.0352;-.1958,4.2829,-.3994;1.7105,-.9884,-.0126;4.0155,-.2913,.269;-.5106,1.2296,-1.5394;-2.0111,1.7278,-.7629;-3.5334,.1217,.0679;-.139,-3.428,-.4478;1.4463,3.4776,.7427;1.2879,2.774,-.8553;-4.153,-2.2333,.4578;-2.452,-4.0173,.1994;-.7519,4.6637,.4575;.3882,5.1068,-.8147;-.9152,3.9787,-1.1604;2.7743,.0009,-1.4234;4.8327,-.0129,-.3911;4.287,-1.2228,.7633;3.9088,.4858,1.0285; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 1767 GEPOL Volume 1648.3174 GEPOL Surface-area 931.2391 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1031.71357188 1132.67170511 -2164.38527698 -3661.77640076 1497.39112378 -0.02950499 -2059.94128403 1028.22771215 2.00339016 60.000088181310 60.000088181310 120.000176362621 -80.623861878842 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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117.2748 117.3682 117.7033 117.8690 118.1321 118.5617 118.7715 118.9781 119.2467 119.2696 119.4965 119.7925 120.2140 120.3463 120.4458 120.6173 121.3567 121.7121 122.1197 122.3581 123.0740 123.3140 123.8862 124.0539 124.6709 124.7802 125.1004 125.8159 126.5482 127.4151 127.5919 127.9980 128.2650 128.5785 129.1224 129.6844 129.7559 129.8021 129.9801 130.3289 130.8087 131.2136 131.7546 131.8756 132.4282 132.7756 133.2567 133.5177 134.5215 134.7166 134.9357 135.2518 135.7678 136.4154 136.5129 136.6930 137.2646 137.4541 137.6152 137.9178 139.2921 139.7720 139.9311 141.2794 141.5498 142.0866 142.4034 143.0940 143.5706 143.8860 144.3128 144.6608 144.7705 145.3954 145.9157 146.1698 146.2516 146.7421 147.1723 147.5490 147.9696 147.9798 148.2437 148.3564 148.6403 148.8232 149.4561 149.6684 149.7534 150.2576 150.7192 150.8520 151.3344 151.6422 152.3708 152.6839 152.9631 153.3395 153.9870 154.2779 154.5629 154.7742 154.9880 155.8476 156.2934 157.0202 157.2794 157.8141 158.4490 158.7959 159.8543 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H H H H H H H H 16.1602 8.3384 8.5013 7.2138 6.0297 6.0780 5.8235 6.1673 6.1401 6.1476 6.0979 6.1609 6.2555 5.5321 6.1579 0.8822 0.8878 0.8601 0.8530 0.8918 0.9109 0.8433 0.8424 0.9197 0.9051 0.9125 0.8173 0.8872 0.8920 0.8904 16.0000 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 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 -0.1602 -0.3384 -0.5013 -0.2138 -0.0297 -0.0780 0.1765 -0.1673 -0.1401 -0.1476 -0.0979 -0.1609 -0.2555 0.4679 -0.1579 0.1178 0.1122 0.1399 0.1470 0.1082 0.0891 0.1567 0.1576 0.0803 0.0949 0.0875 0.1827 0.1128 0.1080 0.1096 2.1755 2.0738 2.0072 3.1855 3.7229 3.9379 3.8047 3.9424 3.9661 3.8905 3.9438 3.9026 3.9227 4.3356 3.9030 1.0038 1.0047 1.0020 1.0007 1.0020 1.0145 0.9905 0.9899 1.0132 1.0042 1.0006 1.0093 0.9974 0.9977 0.9898 2.1755 2.0738 2.0072 3.1855 3.7229 3.9379 3.8047 3.9424 3.9661 3.8905 3.9438 3.9026 3.9227 4.3356 3.9030 1.0038 1.0047 1.0020 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