Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O 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 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.0466,-2.5999,-.1921;-4.2028,-.4748,.4672;.7114,1.3648,.0106;2.1753,1.4607,-.4094;.0543,.0246,-.2958;3.1051,.5204,.3491;-1.4301,.0142,.0446;4.5715,.6379,-.0587;-2.0706,-1.328,-.2653;5.2011,1.985,.2676;-3.5359,-1.3925,.0484;.6271,1.5739,1.0826;.1478,2.1551,-.4952;2.2573,1.2596,-1.4836;2.5063,2.4934,-.2698;.1859,-.2086,-1.3582;.5544,-.777,.2557;3.0132,.7116,1.4245;2.7844,-.514,.1977;-1.935,.8053,-.5162;-1.5603,.2514,1.104;4.6652,.4401,-1.1311;5.1408,-.1492,.4429;-1.5694,-2.1307,.2842;-1.9443,-1.5779,-1.3239;4.7301,2.8034,-.2779;6.2615,1.9968,.0121;5.1181,2.2101,1.333;-4.9941,-2.6068,.0147; 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 737 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 593 ENuc 602.4892913877 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 4.256e-05 Time for diagonalization 0.119 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.061 sec Total time needed 0.181 sec 8 8 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 1 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.0466,-2.5999,-.1921;-4.2028,-.4748,.4672;.7114,1.3648,.0106;2.1753,1.4607,-.4094;.0543,.0246,-.2958;3.1051,.5204,.3491;-1.4301,.0142,.0446;4.5715,.6379,-.0587;-2.0706,-1.328,-.2653;5.2011,1.985,.2676;-3.5359,-1.3925,.0484;.6271,1.5739,1.0826;.1478,2.1551,-.4952;2.2573,1.2596,-1.4836;2.5063,2.4934,-.2698;.1859,-.2086,-1.3582;.5544,-.777,.2557;3.0132,.7116,1.4245;2.7844,-.514,.1977;-1.935,.8053,-.5162;-1.5603,.2514,1.104;4.6652,.4401,-1.1311;5.1408,-.1492,.4429;-1.5694,-2.1307,.2842;-1.9443,-1.5779,-1.3239;4.7301,2.8034,-.2779;6.2615,1.9968,.0121;5.1181,2.2101,1.333;-4.9941,-2.6068,.0147; 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 "WATER" 140.0951 AuxInfo=1/0/N:10,8,6,4,3,5,7,9,11,1,2/CRV:9.3,11.1/rA:29nOO1CCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:-4.0466,-2.5999,-.1921;-4.2028,-.4748,.4672;.7114,1.3648,.0106;2.1753,1.4607,-.4094;.0543,.0246,-.2958;3.1051,.5204,.3491;-1.4301,.0142,.0446;4.5715,.6379,-.0587;-2.0706,-1.328,-.2653;5.2011,1.985,.2676;-3.5359,-1.3925,.0484;.6271,1.5739,1.0826;.1478,2.1551,-.4952;2.2573,1.2596,-1.4836;2.5063,2.4934,-.2698;.1859,-.2086,-1.3582;.5544,-.777,.2557;3.0132,.7116,1.4245;2.7844,-.514,.1977;-1.935,.8053,-.5162;-1.5603,.2514,1.104;4.6652,.4401,-1.1311;5.1408,-.1492,.4429;-1.5694,-2.1307,.2842;-1.9443,-1.5779,-1.3239;4.7301,2.8034,-.2779;6.2615,1.9968,.0121;5.1181,2.2101,1.333;-4.9941,-2.6068,.0147; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1804 GEPOL Volume 1220.1994 GEPOL Surface-area 789.7392 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -504.35171430 602.48929139 -1106.84100569 -1877.94302696 771.10202127 -0.02126419 -1006.30160637 501.94989207 2.00478498 44.000128570454 44.000128570454 88.000257140908 -49.763199890668 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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31.5700 31.6716 31.9185 32.1676 32.3497 32.5222 32.7716 32.8802 32.9932 33.5015 33.8048 33.9402 34.2094 34.3070 34.6613 34.6926 34.9801 35.2800 35.3099 35.6001 35.8070 35.9729 36.1470 36.3112 36.6491 37.1889 37.3609 37.6031 37.8064 37.9625 38.4036 38.6504 39.3477 39.5069 39.6680 39.8756 40.3773 40.5438 40.7791 40.8895 41.2029 41.2277 41.6377 41.7955 41.9848 42.4561 42.5141 42.6274 42.8465 43.0756 43.3002 43.4638 43.5536 43.7836 43.9663 44.5117 44.6616 44.8863 45.3961 45.4958 45.6253 45.8507 46.0570 46.3983 46.6581 47.0537 47.2006 47.7821 48.0385 48.3464 48.6741 48.9409 49.2541 49.9047 49.9947 50.4362 50.8661 51.1432 51.8200 51.9903 52.7691 53.5202 54.0370 55.3984 56.5477 56.8305 57.2577 58.0039 58.3178 58.9044 59.0473 59.4343 60.3790 60.7436 60.7966 61.1195 61.3481 61.6897 62.1413 62.6464 63.0685 63.4477 63.8766 65.2149 66.0648 66.1625 66.7557 68.0942 68.6521 69.2761 70.3776 70.6020 70.9150 71.0962 71.4751 71.8369 72.1157 72.4560 72.6275 73.1903 73.3220 73.6976 73.8260 73.9654 74.4360 74.6697 75.2226 75.5306 75.9768 76.2589 76.8882 77.0509 77.3526 77.9199 78.0354 78.0793 78.5197 78.8981 79.5894 79.9000 80.5662 80.7562 80.8570 81.1752 81.3021 81.5216 81.8861 81.9791 82.1540 82.7025 82.9902 83.1134 83.3380 83.4629 83.6976 84.1391 84.8539 85.2190 85.4476 85.5067 85.6876 85.9032 86.2965 86.3591 86.7123 86.8430 87.2753 87.3318 87.7074 87.8967 88.0932 88.3043 88.3683 88.6605 88.7234 88.9898 89.2172 89.4604 89.6026 89.8081 90.0517 90.0596 90.2557 90.4912 90.6268 90.9152 90.9928 91.4400 91.8097 92.0934 92.1460 92.4514 92.5827 92.7638 92.9369 93.4192 93.6738 93.9149 94.4049 94.8832 95.0318 95.5487 96.2130 96.4382 96.8024 97.2443 97.3020 97.6081 98.0851 98.3568 98.7766 98.9908 99.1706 99.5004 100.1765 100.2583 100.6052 100.9369 101.1052 101.4865 101.8483 102.0396 102.2881 102.4484 102.7349 102.8668 103.2371 103.6390 103.7848 104.0075 104.1957 104.8049 105.2281 105.4585 106.2430 106.5229 106.8030 107.1912 107.4686 107.6197 107.9393 108.0361 108.0899 108.2671 108.7266 108.8511 109.2708 109.4485 109.5972 109.7901 109.9975 110.3843 110.5465 110.8255 111.2012 111.3523 111.8127 111.9278 112.0734 112.5899 112.8073 113.0447 113.3645 113.6715 113.7448 114.1150 114.3345 114.5535 114.7029 115.0661 115.3179 115.4130 115.7983 115.9433 116.0932 116.1512 116.6132 116.8133 116.9432 117.0910 117.5892 117.9479 118.1607 118.3860 118.8367 119.0780 119.2099 119.5332 119.5783 120.0206 120.5337 120.7085 120.9769 121.0804 121.5110 121.7279 122.0773 122.1903 122.5856 122.8454 123.0250 123.3776 123.7525 124.2867 124.9634 125.2713 125.9235 126.0713 126.2012 126.8223 127.1874 127.7296 128.1651 128.5629 128.9867 129.2371 129.4217 130.0983 130.4203 130.7184 131.2213 131.4856 131.6888 132.1090 132.4782 133.4372 133.7690 134.3584 134.8129 135.0475 135.4363 136.0388 136.1796 136.5465 136.6636 136.8846 137.2807 137.4104 137.8113 138.6237 138.9235 139.6583 139.7486 139.8162 140.4827 140.8003 141.4921 141.6366 142.1805 142.5342 142.8711 143.8762 144.1746 144.4550 144.7691 145.3046 146.2045 146.5945 147.7036 148.2657 149.0402 149.1634 149.4440 149.9114 150.0429 150.7107 150.9678 151.5869 151.8033 152.1661 152.3106 152.6523 152.8280 153.4289 153.7566 153.8505 154.0101 154.1622 154.3582 154.5817 154.8389 155.0864 155.5822 155.7680 156.2102 156.6766 157.0396 157.5151 157.7739 158.3303 158.6448 158.9544 159.0991 159.6909 159.8757 160.3406 160.8900 161.0456 162.6284 165.9106 166.2341 171.4138 175.1018 175.1909 177.9220 178.7431 180.3873 181.7343 184.2629 185.6469 189.2960 189.3971 192.2149 195.7768 200.8903 205.6836 206.7682 636.1404 637.2727 638.2925 638.9132 639.7698 641.2735 642.3552 642.9982 646.5149 1196.0184 1198.1872 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 O O 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 -0.314632 -0.481561 -0.129292 -0.141446 -0.119570 -0.113876 -0.101454 -0.115071 -0.135454 -0.276606 0.423284 0.063083 0.071202 0.061371 0.078959 0.063136 0.064832 0.060986 0.072530 0.063365 0.066395 0.054226 0.068281 0.101802 0.103967 0.079292 0.090879 0.079248 0.262122 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 O O 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 8.3146 8.4816 6.1293 6.1414 6.1196 6.1139 6.1015 6.1151 6.1355 6.2766 5.5767 0.9369 0.9288 0.9386 0.9210 0.9369 0.9352 0.9390 0.9275 0.9366 0.9336 0.9458 0.9317 0.8982 0.8960 0.9207 0.9091 0.9208 0.7379 8.0000 8.0000 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 1.0000 -0.3146 -0.4816 -0.1293 -0.1414 -0.1196 -0.1139 -0.1015 -0.1151 -0.1355 -0.2766 0.4233 0.0631 0.0712 0.0614 0.0790 0.0631 0.0648 0.0610 0.0725 0.0634 0.0664 0.0542 0.0683 0.1018 0.1040 0.0793 0.0909 0.0792 0.2621 2.1774 2.0012 3.9029 3.8931 3.9060 3.8634 3.8951 3.9010 3.8376 3.9282 4.1979 1.0091 1.0097 1.0084 1.0093 1.0084 1.0079 1.0084 1.0125 1.0186 1.0156 1.0081 1.0060 1.0163 1.0145 0.9990 1.0046 1.0001 0.9895 2.1774 2.0012 3.9029 3.8931 3.9060 3.8634 3.8951 3.9010 3.8376 3.9282 4.1979 1.0091 1.0097 1.0084 1.0093 1.0084 1.0079 1.0084 1.0125 1.0186 1.0156 1.0081 1.0060 1.0163 1.0145 0.9990 1.0046 1.0001 0.9895 -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 1.2446 0.9248 1.9122 0.9465 0.9287 1.0104 1.0116 0.9209 1.0035 1.0098 0.9518 1.0056 1.0039 0.9455 1.0041 1.0049 0.9324 1.0024 0.9999 0.9347 1.0077 1.0104 0.9849 0.9769 0.9716 0.9928 0.9982 0.9923 0 10 0 28 1 10 2 3 2 4 2 11 2 12 3 5 3 13 3 14 4 6 4 15 4 16 5 7 5 17 5 18 6 8 6 19 6 20 7 9 7 21 7 22 8 10 8 23 8 24 9 25 9 26 9 27 -0.009384732 -504.361099031582 24.29259 -23.77341 0.51918 8.24785 -9.08624 -0.83839 -0.65483 0.28633 -0.36849 1.05273 2.67582