Orca 5.0.3 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 26 27 28 29 30 31 32 33 34 O N N N N N 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 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 206.1398999999999 AuxInfo=1/0/N:9,10,11,12,16,7,8,13,14,15,2,3,4,6,5,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:35nONNN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s7;s7;s8;s8;s2s4s6;s3s4s5;s1s5s6;s1;s7;s8;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s16;s16;/rC:-.3416,3.5125,.0512;-2.3365,-.5105,.0794;2.2398,-.2303,-.1808;-.0423,-.4396,-.0297;1.0088,1.6826,-.0618;-1.3453,1.5378,.064;-2.4437,-1.9574,.0333;2.5196,-1.6539,-.1119;-3.1255,-2.4037,-1.2534;-3.1769,-2.4697,1.2648;2.9485,-2.0581,1.2929;3.5719,-2.0197,-1.1472;-1.2076,.2041,.0353;1.0333,.3376,-.0853;-.2013,2.194,.0159;.8241,4.3246,.0194;-1.4268,-2.3469,.0438;1.5937,-2.1717,-.3597;-3.1948,.0197,.1141;3.0273,.4005,-.1551;-2.5826,-2.0526,-2.1318;-4.1483,-2.025,-1.3138;-3.1722,-3.4927,-1.3043;-3.2279,-3.5594,1.2532;-2.6679,-2.1691,2.1813;-4.2008,-2.0912,1.3054;2.1814,-1.8107,2.0279;3.1275,-3.1331,1.3488;3.8716,-1.5514,1.5833;4.5184,-1.5096,-.9537;3.2445,-1.7586,-2.1542;3.7668,-3.0926,-1.1272;1.3982,4.1807,-.8963;1.4718,4.1416,.8775;.4686,5.352,.0568; 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 993 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 762 ENuc 1153.3810773628 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 1.086e-04 Time for diagonalization 0.253 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.303 sec Total time needed 0.579 sec 8 7 7 7 7 7 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 1 206.1398999999999 AuxInfo=1/0/N:9,10,11,12,16,7,8,13,14,15,2,3,4,6,5,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:35nONNN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s7;s7;s8;s8;s2s4s6;s3s4s5;s1s5s6;s1;s7;s8;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s16;s16;/rC:-.3416,3.5125,.0512;-2.3365,-.5105,.0794;2.2398,-.2303,-.1808;-.0423,-.4396,-.0297;1.0088,1.6826,-.0618;-1.3453,1.5378,.064;-2.4437,-1.9574,.0333;2.5196,-1.6539,-.1119;-3.1255,-2.4037,-1.2534;-3.1769,-2.4697,1.2648;2.9485,-2.0581,1.2929;3.5719,-2.0197,-1.1472;-1.2076,.2041,.0353;1.0333,.3376,-.0853;-.2013,2.194,.0159;.8241,4.3246,.0194;-1.4268,-2.3469,.0438;1.5937,-2.1717,-.3597;-3.1948,.0197,.1141;3.0273,.4005,-.1551;-2.5826,-2.0526,-2.1318;-4.1483,-2.025,-1.3138;-3.1722,-3.4927,-1.3043;-3.2279,-3.5594,1.2532;-2.6679,-2.1691,2.1813;-4.2008,-2.0912,1.3054;2.1814,-1.8107,2.0279;3.1275,-3.1331,1.3488;3.8716,-1.5514,1.5833;4.5184,-1.5096,-.9537;3.2445,-1.7586,-2.1542;3.7668,-3.0926,-1.1272;1.3982,4.1807,-.8963;1.4718,4.1416,.8775;.4686,5.352,.0568; 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 5 cpcm smd true smdsolvent "1-OCTANOL" 206.1398999999999 AuxInfo=1/0/N:9,10,11,12,16,7,8,13,14,15,2,3,4,6,5,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:35nONNN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s3;s7;s7;s8;s8;s2s4s6;s3s4s5;s1s5s6;s1;s7;s8;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s16;s16;/rC:-.3416,3.5125,.0512;-2.3365,-.5105,.0794;2.2398,-.2303,-.1808;-.0423,-.4396,-.0297;1.0088,1.6826,-.0618;-1.3453,1.5378,.064;-2.4437,-1.9574,.0333;2.5196,-1.6539,-.1119;-3.1255,-2.4037,-1.2534;-3.1769,-2.4697,1.2648;2.9485,-2.0581,1.2929;3.5719,-2.0197,-1.1472;-1.2076,.2041,.0353;1.0333,.3376,-.0853;-.2013,2.194,.0159;.8241,4.3246,.0194;-1.4268,-2.3469,.0438;1.5937,-2.1717,-.3597;-3.1948,.0197,.1141;3.0273,.4005,-.1551;-2.5826,-2.0526,-2.1318;-4.1483,-2.025,-1.3138;-3.1722,-3.4927,-1.3043;-3.2279,-3.5594,1.2532;-2.6679,-2.1691,2.1813;-4.2008,-2.0912,1.3054;2.1814,-1.8107,2.0279;3.1275,-3.1331,1.3488;3.8716,-1.5514,1.5833;4.5184,-1.5096,-.9537;3.2445,-1.7586,-2.1542;3.7668,-3.0926,-1.1272;1.3982,4.1807,-.8963;1.4718,4.1416,.8775;.4686,5.352,.0568; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 2040 GEPOL Volume 1653.9477 GEPOL Surface-area 987.0801 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -741.64885996 1153.38107736 -1895.02993732 -3296.81589710 1401.78595978 -0.02275094 -1479.99329720 738.34443724 2.00447545 61.000004229877 61.000004229877 122.000008459754 -71.995780249911 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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49.1087 49.5347 49.7694 50.0377 50.1126 50.5413 51.0740 51.2351 51.7665 52.4903 53.2818 53.5848 53.8800 54.8790 55.2027 55.8722 56.4329 56.6380 56.6782 57.0608 57.2358 57.7015 57.9409 58.1484 58.7000 59.1518 59.5018 59.5814 59.7092 60.4067 60.5769 60.8929 61.1354 61.9311 62.2186 62.8362 63.0513 63.1531 63.7036 63.9969 64.2614 64.8822 65.1314 65.3746 65.5710 66.6337 67.1332 67.6114 67.6660 67.8689 68.4869 69.0113 69.2885 69.8145 70.6675 70.8299 70.9951 71.0909 71.3662 71.5603 71.7499 71.8149 72.3658 72.4447 72.6715 72.7207 73.0012 73.3362 73.6223 73.9985 74.9759 75.2551 75.7866 76.0177 76.1981 76.5448 77.0784 77.3550 77.5392 78.3178 78.7716 78.9848 79.0340 79.1692 79.2893 79.4144 79.4631 79.6312 79.8225 79.9407 80.1341 80.4207 80.6396 80.9585 81.0392 81.2129 81.5337 81.6932 81.9682 82.2522 82.3905 82.5497 82.6068 82.8031 82.9976 83.1462 83.6334 83.7679 83.9578 84.1746 84.3996 84.4791 84.7047 84.9186 85.1479 85.1918 85.3249 85.6137 85.7183 85.8762 86.1531 86.4323 86.5213 86.7823 87.0246 87.1811 87.2875 87.3465 87.6135 87.8190 87.9074 88.2182 88.4082 88.5193 88.6750 88.8270 89.1401 89.3593 89.4973 89.6079 89.8256 89.9390 90.3559 90.8653 91.3048 91.3923 91.5091 91.7007 92.0586 92.6539 92.9389 93.0203 93.1648 93.2859 93.5071 93.6715 93.8940 93.9955 94.1080 94.3946 94.4863 94.5650 94.7227 94.8015 95.3101 95.3663 95.4373 96.1735 96.6201 96.7773 97.0013 97.0658 97.2084 97.5620 97.6637 97.9697 98.2540 98.5387 98.6424 98.9186 99.1336 99.2578 99.8254 100.3217 100.6703 100.8396 100.9583 101.1582 101.3456 101.7537 101.9414 101.9578 102.0652 102.3955 102.5050 102.6875 102.8712 103.1971 103.5051 103.6549 104.0187 104.2741 104.4253 104.4854 104.6448 104.8388 105.2512 105.6250 105.7686 106.1358 106.3036 106.7158 107.3383 107.3935 107.5967 107.7080 107.8934 108.0389 108.1998 108.2896 108.9762 109.1260 109.4760 109.6056 109.8891 109.9578 110.1420 110.2876 110.5004 110.6171 110.8502 111.3917 111.5481 111.6863 111.9432 112.0858 112.1351 112.3199 112.4920 112.7102 113.0949 113.2733 113.4144 113.7753 113.9788 114.0976 114.3024 114.4041 114.4312 114.5282 114.7730 114.9643 115.3997 115.5774 115.8092 115.9906 116.2213 116.2775 116.3063 116.5007 116.8486 116.9432 116.9579 117.1679 117.2204 118.4208 118.6615 119.1185 119.3874 119.5523 119.6356 120.0029 120.1322 120.5150 120.9227 121.2238 121.5574 121.8498 121.9308 122.0197 122.1533 122.2939 122.8696 123.0686 123.3958 123.7013 124.1527 124.2691 124.7778 125.0910 125.6536 125.8515 126.1484 126.2819 126.4985 128.0162 128.4255 128.5646 128.7073 128.8973 129.0443 129.2714 129.4234 129.9961 130.6735 130.9474 131.1292 131.4829 131.9026 132.0218 132.2795 132.3218 132.6952 132.9163 132.9623 133.3853 133.5038 133.9037 134.1988 134.3523 134.5332 134.8840 135.3829 135.4958 135.8181 136.4280 136.7570 136.8081 137.1841 138.2653 138.3746 138.7926 139.1552 139.2239 139.9631 140.1542 140.1590 140.4946 140.7105 141.0904 141.2575 141.5724 141.9482 142.1719 142.4382 142.6785 142.7319 142.9686 143.0555 143.1452 143.7277 143.8215 144.2243 144.4603 144.9774 145.3028 145.3817 145.9167 146.0787 146.2999 146.4816 146.5370 147.1355 147.6119 148.0929 148.1076 148.1717 148.4202 148.5156 148.7003 148.7992 148.8952 149.0650 149.2724 149.3242 149.6932 149.9291 150.0386 150.5990 150.8688 151.1866 151.3557 151.7862 152.1351 152.2367 152.3792 152.7480 153.2832 153.6027 154.0281 154.0752 154.3660 154.4513 154.5576 154.8269 154.9829 155.3207 155.4632 155.6993 155.7357 155.9529 156.5166 157.5215 157.6552 157.7345 158.1622 158.2622 158.7172 159.0165 159.2021 159.5620 159.8627 160.5604 160.8435 160.8593 161.3713 162.7244 163.1999 164.1827 164.6703 165.7360 166.7162 168.5912 168.9823 171.1246 171.9644 174.2774 176.4475 179.2682 180.1787 183.3004 185.0768 187.0272 188.6669 189.3162 191.3937 193.4026 201.1041 205.2271 635.4634 636.0820 641.0047 641.7598 643.8020 645.1558 645.6191 645.8043 648.2252 648.3810 885.7354 887.0233 894.9181 907.4400 911.0740 1207.9112 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 33 34 O N N N N N 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 -0.296542 -0.191999 -0.197656 -0.471189 -0.473795 -0.440222 0.103921 0.109947 -0.265493 -0.263943 -0.272549 -0.259711 0.380868 0.368966 0.416539 -0.116285 0.073401 0.070364 0.156533 0.158426 0.092189 0.086856 0.087085 0.086479 0.092369 0.088054 0.092093 0.088992 0.086616 0.089214 0.093622 0.086545 0.106830 0.107552 0.125924 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 O N N N N N 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 8.2965 7.1920 7.1977 7.4712 7.4738 7.4402 5.8961 5.8901 6.2655 6.2639 6.2725 6.2597 5.6191 5.6310 5.5835 6.1163 0.9266 0.9296 0.8435 0.8416 0.9078 0.9131 0.9129 0.9135 0.9076 0.9119 0.9079 0.9110 0.9134 0.9108 0.9064 0.9135 0.8932 0.8924 0.8741 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 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 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