Orca 4.2.1 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 30 31 32 S 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 H H H H 1 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 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.744,.5286,1.2479;-1.7551,.4299,-2.5178;-1.8006,-.1576,-.3027;2.1825,-2.051,-.459;.7987,-1.5879,-.9088;2.5721,-1.6437,.9643;-.3441,-2.1547,-.077;2.3897,-.163,1.291;-1.711,-1.599,-.4578;3.1547,.7942,.3848;2.9048,2.2519,.7439;-1.755,.7478,-1.3353;-1.7063,2.0905,-.7719;-1.6886,2.1018,.5691;2.9216,-1.662,-1.1647;2.2454,-3.1409,-.5397;.6525,-1.8717,-1.9553;.7655,-.4947,-.8907;3.6177,-1.9232,1.1279;1.997,-2.2308,1.6865;-.17,-1.9782,.9887;-.3872,-3.2409,-.1965;2.7033,.0048,2.3266;1.325,.0942,1.265;-2.4933,-2.0684,.1415;-1.9407,-1.812,-1.5014;4.2259,.577,.4451;2.8724,.6347,-.6596;1.8458,2.5044,.6491;3.2017,2.4674,1.7724;3.4609,2.9283,.093;-1.6791,2.973,-1.3929;-1.6546,2.9605,1.2236; 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 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1065.2307542899 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 4.634e-05 Time for diagonalization 0.163 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.108 sec Total time needed 0.273 sec 16 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 1 1 1 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.744,.5286,1.2479;-1.7551,.4299,-2.5178;-1.8006,-.1576,-.3027;2.1825,-2.051,-.459;.7987,-1.5879,-.9088;2.5721,-1.6437,.9643;-.3441,-2.1547,-.077;2.3897,-.163,1.291;-1.711,-1.599,-.4578;3.1547,.7942,.3848;2.9048,2.2519,.7439;-1.755,.7478,-1.3353;-1.7063,2.0905,-.7719;-1.6886,2.1018,.5691;2.9216,-1.662,-1.1647;2.2454,-3.1409,-.5397;.6525,-1.8717,-1.9553;.7655,-.4947,-.8907;3.6177,-1.9232,1.1279;1.997,-2.2308,1.6865;-.17,-1.9782,.9887;-.3872,-3.2409,-.1965;2.7033,.0048,2.3266;1.325,.0942,1.265;-2.4933,-2.0684,.1415;-1.9407,-1.812,-1.5014;4.2259,.577,.4451;2.8724,.6347,-.6596;1.8458,2.5044,.6491;3.2017,2.4674,1.7724;3.4609,2.9283,.093;-1.6791,2.973,-1.3929;-1.6546,2.9605,1.2236; 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" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.744,.5286,1.2479;-1.7551,.4299,-2.5178;-1.8006,-.1576,-.3027;2.1825,-2.051,-.459;.7987,-1.5879,-.9088;2.5721,-1.6437,.9643;-.3441,-2.1547,-.077;2.3897,-.163,1.291;-1.711,-1.599,-.4578;3.1547,.7942,.3848;2.9048,2.2519,.7439;-1.755,.7478,-1.3353;-1.7063,2.0905,-.7719;-1.6886,2.1018,.5691;2.9216,-1.662,-1.1647;2.2454,-3.1409,-.5397;.6525,-1.8717,-1.9553;.7655,-.4947,-.8907;3.6177,-1.9232,1.1279;1.997,-2.2308,1.6865;-.17,-1.9782,.9887;-.3872,-3.2409,-.1965;2.7033,.0048,2.3266;1.325,.0942,1.265;-2.4933,-2.0684,.1415;-1.9407,-1.812,-1.5014;4.2259,.577,.4451;2.8724,.6347,-.6596;1.8458,2.5044,.6491;3.2017,2.4674,1.7724;3.4609,2.9283,.093;-1.6791,2.973,-1.3929;-1.6546,2.9605,1.2236; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.4s) GEPOL surface points 1297 GEPOL Volume 1767.4147 GEPOL Surface-area 880.6537 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -958.86262381 1065.23075429 -2024.09337810 -3424.88697556 1400.79359745 -0.02037421 -1914.36785770 955.50523389 2.00351373 57.999978077358 57.999978077358 115.999956154716 -75.347063178313 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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107.9705 108.2109 108.3093 108.5148 108.7486 108.8622 109.3081 109.4934 109.7373 109.8507 110.0725 110.3329 110.3544 110.5513 110.7698 111.2016 111.4194 111.8753 112.0477 112.3127 112.3714 112.5325 113.0977 113.4011 113.5847 113.6521 113.8454 114.0892 114.2708 114.4470 114.6151 114.8162 114.9074 115.1574 115.2832 115.5034 115.6823 115.9925 116.2523 116.3703 116.7105 116.8929 117.2528 117.7581 117.9147 117.9866 118.4135 118.7650 118.9348 119.1908 119.6767 119.8419 119.9662 120.1104 120.6146 120.9239 121.0204 121.1758 121.4149 121.4587 121.8760 121.9253 122.1943 122.3914 122.8019 123.1513 123.3772 123.5354 123.9040 123.9829 124.2682 124.7250 124.9891 125.2458 125.9221 126.2472 126.9547 127.2462 127.6705 127.8721 128.0692 128.5147 129.2643 129.4969 129.7861 130.1252 130.3355 130.4796 130.7846 131.1625 131.4284 131.5958 131.9263 132.2106 133.0912 133.2751 133.7895 133.8729 134.5905 134.8476 135.1658 135.5731 135.7905 135.9475 136.2569 136.5019 136.8472 137.2883 137.4031 137.6119 137.7932 138.4311 138.5676 138.7357 138.9440 138.9945 139.1737 139.7396 139.9467 140.5668 141.1721 141.4045 141.6802 142.2693 142.5794 142.6486 143.1581 143.2319 144.2801 144.5877 145.1752 145.7667 146.3844 146.4720 146.7870 146.9695 147.5750 148.2977 148.5515 149.1001 149.3116 149.5035 149.6396 149.8068 150.2733 150.4497 151.3994 152.0450 152.5605 152.6202 153.1007 153.2946 153.5958 153.7497 153.7846 153.8224 154.0831 154.5924 154.9160 155.0485 155.3444 155.7295 156.1834 156.4880 156.6818 157.0492 157.3390 157.7140 158.0659 158.3012 158.7257 159.1566 159.4614 160.0626 160.1379 160.4711 161.0354 161.4374 161.6991 162.3689 162.7942 165.4867 167.6224 171.0864 177.2076 177.3399 182.4777 186.9251 187.5705 188.9191 189.1128 191.6334 193.5205 195.7786 197.9107 207.0378 245.5655 260.2185 260.5505 552.9362 618.5945 637.2442 637.7992 638.8080 640.2490 641.8589 643.2730 643.5456 643.9214 644.6744 646.3210 895.6276 1199.7004 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 29 30 31 32 S 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 H H H H 0.108862 -0.542139 -0.067221 -0.170272 -0.088637 -0.160569 -0.149309 -0.091855 -0.086648 -0.101477 -0.271683 0.298077 -0.258457 -0.060686 0.081043 0.076905 0.087291 0.048390 0.076518 0.077657 0.075656 0.085147 0.080596 0.021412 0.130014 0.103140 0.064117 0.059829 0.069323 0.079245 0.092851 0.158456 0.174421 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 S 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 H H H H 15.8911 8.5421 7.0672 6.1703 6.0886 6.1606 6.1493 6.0919 6.0866 6.1015 6.2717 5.7019 6.2585 6.0607 0.9190 0.9231 0.9127 0.9516 0.9235 0.9223 0.9243 0.9149 0.9194 0.9786 0.8700 0.8969 0.9359 0.9402 0.9307 0.9208 0.9071 0.8415 0.8256 16.0000 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 1.0000 1.0000 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0.9338 0.9233 1.0154 1.0086 0.8933 0.9993 1.0089 0.9362 1.0077 1.0134 0.9264 1.0288 0.9947 0.9305 1.0037 1.0030 1.0052 0.9917 0.9354 0.9989 1.0034 0.9947 0.9974 1.0010 1.1116 1.7245 0.9699 0.9398 0 2 0 13 1 11 2 8 2 11 3 4 3 5 3 14 3 15 4 6 4 16 4 17 5 7 5 18 5 19 6 8 6 20 6 21 7 9 7 22 7 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 31 13 32 -0.015750122 -958.878373934185 22.39432 -22.17625 0.21808 -5.10588 5.14406 0.03818 3.27858 -1.22042 2.05815 2.07003 5.26159