Orca 5.0.4 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.0543,-.4301,.1851;-.8989,-.3041,-.9245;-1.5646,.6538,1.2445;-3.3058,.1657,-.5791;-2.3226,-1.7776,.7164;2.9976,-1.2619,.5491;3.5749,.8249,-.0945;.3932,-.7543,-.6867;1.2797,.1498,-.2721;2.6824,-.1706,.0784;.5832,-2.1952,-.997;4.9239,.6917,.4097;3.2978,2.042,-.8287;-2.2472,.7898,2.4979;-3.2989,1.458,-1.1979;.9415,1.1704,-.139;.0101,-2.4613,-1.8858;1.6257,-2.4431,-1.1683;.2201,-2.8191,-.1769;5.2495,1.6452,.827;4.9751,-.0553,1.1965;5.6245,.41,-.3805;3.0365,2.8713,-.1665;4.1872,2.3288,-1.3901;2.498,1.9052,-1.552;-2.2095,-.136,3.071;-3.2873,1.0858,2.3535;-1.7327,1.5708,3.0518;-2.8944,2.2243,-.5363;-4.3339,1.7018,-1.425;-2.7271,1.4404,-2.1255; 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 913 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 700 ENuc 1245.2958285868 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 5.960e-05 Time for diagonalization 0.177 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.149 sec Total time needed 0.328 sec 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.0543,-.4301,.1851;-.8989,-.3041,-.9245;-1.5646,.6538,1.2445;-3.3058,.1657,-.5791;-2.3226,-1.7776,.7164;2.9976,-1.2619,.5491;3.5749,.8249,-.0945;.3932,-.7543,-.6867;1.2797,.1498,-.2721;2.6824,-.1706,.0784;.5832,-2.1952,-.997;4.9239,.6917,.4097;3.2978,2.042,-.8287;-2.2472,.7898,2.4979;-3.2989,1.458,-1.1979;.9415,1.1704,-.139;.0101,-2.4613,-1.8858;1.6257,-2.4431,-1.1683;.2201,-2.8191,-.1769;5.2495,1.6452,.827;4.9751,-.0553,1.1965;5.6245,.41,-.3805;3.0365,2.8713,-.1665;4.1872,2.3288,-1.3901;2.498,1.9052,-1.552;-2.2095,-.136,3.071;-3.2873,1.0858,2.3535;-1.7327,1.5708,3.0518;-2.8944,2.2243,-.5363;-4.3339,1.7018,-1.425;-2.7271,1.4404,-2.1255; 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" 221.0630609999999 AuxInfo=1/0/N:11,12,13,14,15,9,8,10,7,6,5,3,4,2,1/E:(2,3)(4,5)(12,13)/CRV:6.3,7.3,8.3,10.1,11.1,15.4/rA:31nP4OOOO1O1NC3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s6s7s9;s8;s7;s7;s3;s4;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-2.0543,-.4301,.1851;-.8989,-.3041,-.9245;-1.5646,.6538,1.2445;-3.3058,.1657,-.5791;-2.3226,-1.7776,.7164;2.9976,-1.2619,.5491;3.5749,.8249,-.0945;.3932,-.7543,-.6867;1.2797,.1498,-.2721;2.6824,-.1706,.0784;.5832,-2.1952,-.997;4.9239,.6917,.4097;3.2978,2.042,-.8287;-2.2472,.7898,2.4979;-3.2989,1.458,-1.1979;.9415,1.1704,-.139;.0101,-2.4613,-1.8858;1.6257,-2.4431,-1.1683;.2201,-2.8191,-.1769;5.2495,1.6452,.827;4.9751,-.0553,1.1965;5.6245,.41,-.3805;3.0365,2.8713,-.1665;4.1872,2.3288,-1.3901;2.498,1.9052,-1.552;-2.2095,-.136,3.071;-3.2873,1.0858,2.3535;-1.7327,1.5708,3.0518;-2.8944,2.2243,-.5363;-4.3339,1.7018,-1.425;-2.7271,1.4404,-2.1255; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 2.1200 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 1920 GEPOL Volume 1551.5312 GEPOL Surface-area 955.3566 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1086.93251732 1245.29582859 -2332.22834591 -3965.91612002 1633.68777411 -0.03819215 -2169.81902684 1082.88650952 2.00373632 63.000017251963 63.000017251963 126.000034503925 -86.053009425497 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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43.6829 43.7929 43.9398 44.3604 44.4882 44.9049 45.0122 45.2819 45.5171 45.6458 46.0165 46.1883 47.0754 47.7084 48.0031 48.0876 48.3051 48.5636 49.0600 49.3172 49.5107 49.8052 50.2450 50.4042 50.8374 51.3811 51.8264 52.1575 52.2914 52.7915 53.1941 53.6552 53.8203 54.0589 54.4721 55.0445 55.2649 55.5278 55.8836 56.4907 57.1189 57.6267 57.8122 58.3330 58.8227 59.4682 59.6698 60.2877 60.6975 61.0880 61.4399 61.6974 61.8210 62.3423 62.5702 63.0323 63.2882 63.4038 63.9467 64.3371 64.7666 64.9995 65.2413 65.4830 65.9820 66.3427 66.6168 67.0792 67.6312 68.1000 68.6782 69.2141 69.5401 70.2335 70.7016 71.0081 71.3318 71.6985 72.1304 72.3627 72.3848 72.5899 72.8404 73.0797 73.5071 73.7364 74.0024 74.3990 75.0513 75.2116 75.3872 75.9269 76.4973 77.2152 77.3482 77.7268 78.1279 78.2402 78.4191 78.5277 78.6831 78.7825 78.9971 79.0892 79.3128 79.6836 79.8406 80.4494 80.5152 80.6796 80.9145 81.0638 81.2209 81.3175 81.5209 81.9565 82.1201 82.1929 82.2563 82.5428 82.7794 82.9692 83.1164 83.5570 83.6050 83.8458 84.0751 84.2594 84.5787 84.8525 85.0388 85.2774 85.6793 85.8032 85.8894 86.2154 86.4407 86.9665 87.1023 87.3050 87.4906 87.6614 87.9490 88.2994 88.4637 88.7657 88.9189 89.1451 89.3031 89.7730 90.1681 90.2921 90.7441 90.9284 91.4082 91.6552 91.6799 92.7223 92.8324 93.0591 93.2623 93.3948 93.6222 93.9121 94.1788 94.4367 94.8422 94.9820 95.0936 95.8545 95.9705 96.3983 96.5129 96.6989 97.0401 97.1458 97.3649 97.4125 97.5351 97.6824 97.8474 98.2335 98.2594 98.6447 99.0067 99.2192 99.2422 99.9493 100.3848 100.5087 100.6084 100.6944 100.9365 101.4975 101.5399 101.6472 101.8453 102.0252 102.2717 102.4876 103.1131 103.2528 103.5765 104.2109 104.3484 104.7428 105.7496 106.2050 106.2449 106.5213 106.6282 106.7176 107.2594 107.5194 107.9655 108.0214 108.2095 108.2529 108.7555 109.0041 109.1433 110.0124 110.0955 110.1886 110.9177 111.2171 111.6142 111.7817 112.1585 112.3112 112.4963 112.6675 112.9404 113.0920 113.3099 114.0476 114.3196 114.4944 114.6482 114.7893 114.9432 115.3391 115.5189 116.0255 116.3507 116.5546 116.6245 116.9389 117.1439 117.5191 117.7204 117.9973 118.0500 118.2325 118.5384 118.7150 119.1529 119.4381 119.8836 120.3563 120.9038 121.2403 121.8282 122.6065 122.8081 124.0766 124.4839 124.8374 125.2389 125.6436 125.8962 125.9469 126.0347 126.4580 126.7612 127.0253 127.3175 127.6851 128.5517 129.8889 130.5520 130.9277 131.5364 132.0951 132.4107 132.5224 132.8413 133.3665 134.4733 135.9040 136.2239 136.3757 136.8681 136.9167 137.1447 137.4385 137.6455 137.9806 138.3704 138.8382 139.1154 139.2641 139.6039 139.7089 140.2650 140.6621 141.1438 141.2188 141.3129 141.3557 141.7929 142.2227 142.3478 142.4695 143.1003 143.4980 143.6259 143.7464 143.8473 143.9976 144.5605 144.6973 144.9077 145.2544 145.4367 145.4759 145.9140 146.2475 146.4058 146.6959 146.8550 147.0377 147.5190 147.6074 147.6902 147.9207 148.0476 148.8189 149.0792 149.3717 149.5147 149.7096 149.8070 150.3843 150.6324 150.8877 151.0963 151.2257 151.5438 152.1978 152.4504 152.5092 152.6948 152.9664 153.3444 153.6629 153.9292 154.5142 154.6835 155.0106 155.4965 155.5755 155.7413 155.8110 156.3087 156.7810 157.2458 157.4556 157.7532 158.3586 159.0743 160.8389 161.6120 162.0014 163.3619 163.5640 164.3517 164.8967 165.2924 167.4223 168.3250 168.7153 169.8162 170.5114 171.2663 171.5505 174.2283 175.6850 176.3452 177.3976 178.0151 178.6892 179.8002 181.2116 182.1110 182.6853 182.9085 183.8239 185.2331 186.1631 187.1513 189.4146 189.8793 190.2416 190.9368 191.1725 191.5105 192.0965 194.0627 195.7866 196.0738 197.7988 197.9602 199.9456 200.3179 201.6805 204.6571 230.5427 233.1032 238.7115 469.2005 621.2100 638.4352 641.8396 642.0609 642.4090 646.7901 647.0515 648.1448 901.5562 1194.0357 1198.9351 1200.2677 1202.1487 1205.8062 -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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 0.926388 -0.345051 -0.336000 -0.344576 -0.614636 -0.546775 -0.116206 0.248884 -0.298617 0.369910 -0.236183 -0.174238 -0.189063 -0.115289 -0.108408 0.146343 0.110549 0.100324 0.109960 0.111512 0.101603 0.113045 0.118372 0.111285 0.119516 0.123058 0.122744 0.123975 0.118996 0.127006 0.121572 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 P O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 14.0736 8.3451 8.3360 8.3446 8.6146 8.5468 7.1162 5.7511 6.2986 5.6301 6.2362 6.1742 6.1891 6.1153 6.1084 0.8537 0.8895 0.8997 0.8900 0.8885 0.8984 0.8870 0.8816 0.8887 0.8805 0.8769 0.8773 0.8760 0.8810 0.8730 0.8784 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 0.9264 -0.3451 -0.3360 -0.3446 -0.6146 -0.5468 -0.1162 0.2489 -0.2986 0.3699 -0.2362 -0.1742 -0.1891 -0.1153 -0.1084 0.1463 0.1105 0.1003 0.1100 0.1115 0.1016 0.1130 0.1184 0.1113 0.1195 0.1231 0.1227 0.1240 0.1190 0.1270 0.1216 5.6126 2.1018 2.0668 2.1029 2.0113 1.9572 3.1650 3.7291 3.9060 4.1534 3.9624 3.8901 3.9015 3.8434 3.8383 1.0080 1.0044 1.0181 1.0085 0.9902 1.0190 0.9871 0.9849 0.9907 0.9899 0.9966 0.9853 0.9898 0.9909 0.9898 0.9910 5.6126 2.1018 2.0668 2.1029 2.0113 1.9572 3.1650 3.7291 3.9060 4.1534 3.9624 3.8901 3.9015 3.8434 3.8383 1.0080 1.0044 1.0181 1.0085 0.9902 1.0190 0.9871 0.9849 0.9907 0.9899 0.9966 0.9853 0.9898 0.9909 0.9898 0.9910 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1206 1.1641 1.2361 1.9605 0.8668 0.8669 0.8591 1.8061 1.3288 0.9086 0.9208 1.8266 0.9810 0.9993 0.9702 0.9803 0.9890 0.9639 0.9799 0.9810 0.9795 0.9809 0.9794 0.9785 0.9796 0.9747 0.9769 0.9751 0.9772 0.9790 0 1 0 2 0 3 0 4 1 7 2 13 3 14 5 9 6 9 6 11 6 12 7 8 7 10 8 9 8 15 10 16 10 17 10 18 11 19 11 20 11 21 12 22 12 23 12 24 13 25 13 26 13 27 14 28 14 29 14 30 -0.012471860 -1086.944989182582 11.81290 -11.54321 0.26968 10.59255 -6.75554 3.83701 -1.05380 0.25111 -0.80270 3.92934 9.98759