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:-2.8146,.1222,-1.2481;-.9734,.5923,2.0057;-1.9776,-.3258,.1574;1.5266,-1.5495,.5608;.6899,-1.4767,-.7118;2.8707,-.8333,.4609;-.6209,-2.2515,-.6395;2.7539,.6769,.2718;-1.6286,-1.7195,.3728;4.0745,1.4241,.4373;5.13,1.0548,-.5954;-1.5909,.7219,.9559;-2.046,1.9629,.3439;-2.6996,1.7745,-.8121;1.7024,-2.6026,.806;.9695,-1.1285,1.4022;1.276,-1.8779,-1.5448;.4823,-.4344,-.9724;3.4547,-1.2724,-.3543;3.4367,-1.0298,1.3779;-.4237,-3.2953,-.3775;-1.0832,-2.2774,-1.631;2.0296,1.0676,.995;2.3421,.9023,-.7173;-1.2438,-1.7857,1.3892;-2.5399,-2.3207,.3433;3.8818,2.4993,.3789;4.4695,1.2436,1.4424;6.0296,1.6606,-.4738;5.4348,.0099,-.5181;4.7633,1.2154,-1.6119;-1.8633,2.9259,.7956;-3.1369,2.5252,-1.4539; 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 1035.5584065748 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 4.556e-05 Time for diagonalization 0.173 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.110 sec Total time needed 0.285 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:-2.8146,.1222,-1.2481;-.9734,.5923,2.0057;-1.9776,-.3258,.1574;1.5266,-1.5495,.5608;.6899,-1.4767,-.7118;2.8707,-.8333,.4609;-.6209,-2.2515,-.6395;2.7539,.6769,.2718;-1.6286,-1.7195,.3728;4.0745,1.4241,.4373;5.13,1.0548,-.5954;-1.5909,.7219,.9559;-2.046,1.9629,.3439;-2.6996,1.7745,-.8121;1.7024,-2.6026,.806;.9695,-1.1285,1.4022;1.276,-1.8779,-1.5448;.4823,-.4344,-.9724;3.4547,-1.2724,-.3543;3.4367,-1.0298,1.3779;-.4237,-3.2953,-.3775;-1.0832,-2.2774,-1.631;2.0296,1.0676,.995;2.3421,.9023,-.7173;-1.2438,-1.7857,1.3892;-2.5399,-2.3207,.3433;3.8818,2.4993,.3789;4.4695,1.2436,1.4424;6.0296,1.6606,-.4738;5.4348,.0099,-.5181;4.7633,1.2154,-1.6119;-1.8633,2.9259,.7956;-3.1369,2.5252,-1.4539; 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:-2.8146,.1222,-1.2481;-.9734,.5923,2.0057;-1.9776,-.3258,.1574;1.5266,-1.5495,.5608;.6899,-1.4767,-.7118;2.8707,-.8333,.4609;-.6209,-2.2515,-.6395;2.7539,.6769,.2718;-1.6286,-1.7195,.3728;4.0745,1.4241,.4373;5.13,1.0548,-.5954;-1.5909,.7219,.9559;-2.046,1.9629,.3439;-2.6996,1.7745,-.8121;1.7024,-2.6026,.806;.9695,-1.1285,1.4022;1.276,-1.8779,-1.5448;.4823,-.4344,-.9724;3.4547,-1.2724,-.3543;3.4367,-1.0298,1.3779;-.4237,-3.2953,-.3775;-1.0832,-2.2774,-1.631;2.0296,1.0676,.995;2.3421,.9023,-.7173;-1.2438,-1.7857,1.3892;-2.5399,-2.3207,.3433;3.8818,2.4993,.3789;4.4695,1.2436,1.4424;6.0296,1.6606,-.4738;5.4348,.0099,-.5181;4.7633,1.2154,-1.6119;-1.8633,2.9259,.7956;-3.1369,2.5252,-1.4539; 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! ( 0.3s) GEPOL surface points 1252 GEPOL Volume 1756.4539 GEPOL Surface-area 911.8885 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -958.86312900 1035.55840657 -1994.42153557 -3365.96686703 1371.54533145 -0.01886300 -1914.37283150 955.50970251 2.00350957 58.000308380383 58.000308380383 116.000616760767 -75.345646211057 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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79.2360 79.5051 79.6508 79.9743 80.0331 80.3572 80.5277 80.8591 80.9997 81.5425 81.7486 81.9448 82.0630 82.3728 82.4763 82.6936 83.1449 83.2595 83.5125 83.8366 84.2738 84.5784 84.7284 85.2163 85.3263 85.5492 85.8837 86.0423 86.2432 86.5715 86.6909 86.9163 87.1813 87.2852 87.4142 87.4798 87.7433 87.8191 87.9900 88.2755 88.4209 88.4391 88.5401 88.8023 88.9482 89.0909 89.4687 89.5905 89.8323 89.8657 90.0142 90.1496 90.3240 90.5578 90.6366 90.8330 90.9338 91.1678 91.5418 91.6239 91.6933 92.1562 92.1728 92.3925 92.5434 92.7991 93.3025 93.4325 93.6195 93.8569 93.9657 94.3811 94.7515 95.0850 95.1796 95.2731 95.6952 95.9478 96.2623 96.5243 96.9155 97.1618 97.3861 97.6078 97.6840 98.0341 98.4043 98.7327 99.4771 99.8415 100.0769 100.2685 100.6429 100.7466 100.8150 101.3628 101.7139 101.7336 101.9702 102.0529 102.3163 102.8641 102.9456 103.1746 103.4008 103.7268 103.8488 103.9109 104.3386 104.5577 104.7165 104.9359 105.1972 105.5800 105.8831 106.0066 106.0871 106.7527 107.0183 107.2472 107.7037 107.8897 108.1876 108.3409 108.4437 108.6675 108.7371 108.9863 109.0687 109.4945 109.8398 109.9705 110.1735 110.5425 110.7721 110.9375 110.9499 111.2504 111.5634 111.7082 112.1824 112.3725 112.5583 112.8946 113.2870 113.3322 113.6189 113.7760 114.1248 114.1955 114.3583 114.6567 114.8848 114.9198 115.3037 115.4169 115.4617 115.8989 116.0681 116.1982 116.4665 116.6366 116.9573 117.3029 117.3848 117.4900 117.6927 118.0558 118.1847 118.3806 118.8342 118.8955 119.2937 119.5614 119.8138 119.8416 120.5333 120.7387 120.7611 121.0682 121.4270 121.6335 121.9605 122.0656 122.3148 122.6367 122.7747 123.0721 123.3142 123.6314 123.9303 124.2709 124.6371 125.0782 125.5666 126.2024 126.4448 127.0127 127.3723 127.4651 127.9106 128.4230 128.6020 128.7472 129.0570 129.6883 129.7816 130.0483 130.2296 130.3864 130.8189 130.9839 131.3725 131.6759 131.7397 132.1297 132.9801 133.4303 133.5844 134.0428 134.5401 134.7731 135.1582 135.5287 135.9471 136.0339 136.2625 136.3982 137.0065 137.2424 137.4548 138.0716 138.4386 138.5203 138.9962 139.0678 139.2796 140.0103 140.1900 140.5544 140.7929 140.9621 141.3521 141.7350 141.8150 142.5605 142.9752 143.3097 143.6890 144.1032 144.6525 145.4147 145.5565 145.9252 146.0533 146.5554 146.8975 147.0277 147.9290 148.4591 148.7405 149.0782 149.1445 149.6227 150.0085 150.3777 151.2203 151.4387 151.7721 152.0512 152.5569 152.6328 152.8222 153.1413 153.4523 153.6122 154.0264 154.1702 154.6125 154.7236 154.9703 155.4212 155.5798 155.7596 156.2984 156.8447 157.0892 157.5896 157.9056 158.3086 158.6119 158.7691 159.1169 159.3290 159.6776 159.8227 160.2674 160.5877 160.7172 161.9202 162.4889 162.8231 165.0730 167.7116 171.0621 177.3534 177.6383 182.6796 186.6088 187.3178 189.2488 189.8667 190.0370 193.6123 196.0684 198.2625 207.1451 244.9364 260.1825 260.4978 552.7562 618.0877 637.1431 638.4509 638.6786 639.9092 640.8349 641.5404 642.2610 643.6147 644.2148 646.8153 896.1731 1200.6889 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 0.113822 -0.539058 -0.065392 -0.134926 -0.098596 -0.143289 -0.160424 -0.099473 -0.104108 -0.119545 -0.274571 0.301347 -0.262755 -0.063412 0.075434 0.063569 0.084376 0.055558 0.063429 0.072535 0.079305 0.087399 0.061993 0.059971 0.108888 0.133881 0.067865 0.055148 0.091750 0.078987 0.079059 0.158662 0.172573 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 15.8862 8.5391 7.0654 6.1349 6.0986 6.1433 6.1604 6.0995 6.1041 6.1195 6.2746 5.6987 6.2628 6.0634 0.9246 0.9364 0.9156 0.9444 0.9366 0.9275 0.9207 0.9126 0.9380 0.9400 0.8911 0.8661 0.9321 0.9449 0.9083 0.9210 0.9209 0.8413 0.8274 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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0.9165 0.9514 1.0061 1.0066 0.9300 0.9994 1.0013 0.9209 1.0080 1.0031 0.9204 1.0057 1.0233 0.9513 1.0005 0.9999 0.9899 0.9971 0.9310 1.0104 1.0116 0.9980 0.9935 0.9920 1.1165 1.7352 0.9699 0.9375 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 -0.014380718 -958.877509714424 28.32470 -29.24936 -0.92466 -3.91238 3.70358 -0.20880 -0.72096 -1.10407 -1.82503 2.05653 5.22728