Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2036,-1.0873,-1.0357;1.6601,-1.8807,1.4027;1.9223,-1.1132,-1.6695;-2.2333,-2.2817,-1.4082;-2.3353,-3.1592,-1.7899;.9683,.8112,2.7049;1.1054,.8337,3.6573;-2.2999,-2.3991,-.4306;1.8543,.9947,2.2984;.7219,-1.703,1.6014;.7382,-.8322,2.0497;2.8801,-.9505,-1.7629;2.9486,.0161,-1.6664;3.3473,1.123,1.5177;3.5165,.1769,1.3552;3.1397,1.4751,.6308;-3.6802,.1854,-1.475;-3.2769,-.6845,-1.6309;-3.5164,.3377,-.5233;3.4171,-1.6116,.8145;3.2945,-1.4327,-.148;4.1427,-2.2404,.8768;-3.0398,.3506,1.2298;-3.7366,.6418,1.8261;-2.3035,1.0141,1.3261;-2.1119,1.9787,-2.7716;-2.7003,1.3298,-2.3172;-2.4821,2.838,-2.5476;-1.0717,2.1072,1.3669;-.3816,1.7149,1.9359;-.711,1.9964,.4589;-2.2308,-2.2898,1.3049;-1.2759,-2.2512,1.4539;-2.5241,-1.3582,1.3805;2.6802,1.8166,-1.1126;3.0194,2.5773,-1.594;1.701,1.8627,-1.1841;-.0227,1.5997,-1.0992;.0019,.6136,-1.0669;-.6126,-1.5607,-1.2992;-.7186,1.8091,-1.7661;.3328,-1.3021,-.0855; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1300.4945012989 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.055e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2036,-1.0873,-1.0357;1.6601,-1.8807,1.4027;1.9223,-1.1132,-1.6695;-2.2333,-2.2817,-1.4082;-2.3353,-3.1592,-1.7899;.9683,.8112,2.7049;1.1054,.8337,3.6573;-2.2999,-2.3991,-.4306;1.8543,.9947,2.2984;.7219,-1.703,1.6014;.7382,-.8322,2.0497;2.8801,-.9505,-1.7629;2.9486,.0161,-1.6664;3.3473,1.123,1.5177;3.5165,.1769,1.3552;3.1397,1.4751,.6308;-3.6802,.1854,-1.475;-3.2769,-.6845,-1.6309;-3.5164,.3377,-.5233;3.4171,-1.6116,.8145;3.2945,-1.4327,-.148;4.1427,-2.2404,.8768;-3.0398,.3506,1.2298;-3.7366,.6418,1.8261;-2.3035,1.0141,1.3261;-2.1119,1.9787,-2.7716;-2.7003,1.3298,-2.3172;-2.4821,2.838,-2.5476;-1.0717,2.1072,1.3669;-.3816,1.7149,1.9359;-.711,1.9964,.4589;-2.2308,-2.2898,1.3049;-1.2759,-2.2512,1.4539;-2.5241,-1.3582,1.3805;2.6802,1.8166,-1.1126;3.0194,2.5773,-1.594;1.701,1.8627,-1.1841;-.0227,1.5997,-1.0992;.0019,.6136,-1.0669;-.6126,-1.5607,-1.2992;-.7186,1.8091,-1.7661;.3328,-1.3021,-.0855; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3005 GEPOL Volume 1600.2138 GEPOL Surface-area 1220.2716 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05679256 1300.49450130 -2368.55129385 -4066.50489767 1697.95360381 -0.08295678 -2129.32273202 1061.26593947 2.00639882 70.000124897143 70.000124897143 140.000249794286 -70.151215516926 -6.268095068676 -76.419310585602 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 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23.9487 24.3921 24.4499 24.5261 24.8245 25.1716 25.3490 25.4146 25.4967 25.9068 26.0690 26.2714 26.4823 26.5550 26.7713 27.1334 27.6486 27.8154 27.8722 28.2094 28.2967 28.3282 28.6107 29.0085 29.3946 29.6499 29.8505 30.0555 30.2578 30.3975 30.6233 30.8444 31.0343 31.2994 31.5246 31.7327 31.9836 32.5114 32.5722 32.7090 32.9745 33.1075 33.2573 33.3639 33.6084 33.8748 34.0510 34.1904 34.2870 35.2942 35.4293 36.7064 37.3285 37.7632 38.0210 38.3119 38.8865 39.2871 39.8460 40.4823 40.8577 45.8834 47.0375 47.8423 48.0300 48.0643 48.2229 48.2438 48.3020 48.3740 48.3853 48.4357 48.4507 48.4549 48.4993 48.5182 48.5482 48.5953 48.6217 48.6408 48.6896 48.7398 48.7756 48.8364 48.8735 48.8897 48.9084 48.9745 48.9881 49.0266 49.1051 49.1155 49.2689 49.2881 49.4345 49.8769 50.3308 50.4143 50.6783 51.3202 51.6546 52.0847 52.3967 53.0287 53.3187 53.3214 53.6559 53.7527 54.0284 54.1328 54.3066 54.4572 54.6784 55.1209 55.4560 55.7609 56.4170 67.9846 68.2803 68.6611 68.8000 69.3687 69.5624 69.5967 69.7253 69.8889 70.0591 70.2004 70.9371 71.4838 72.8067 73.8114 73.9455 74.1715 74.3551 74.4339 74.7718 74.9203 75.1051 75.2298 75.2571 75.5461 75.9635 76.3383 76.3824 686.5857 688.1480 689.7808 691.3636 692.1834 692.7278 693.5568 694.6370 695.1400 695.6354 695.9612 696.3095 696.8459 697.3336 -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 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.934938 0.458624 0.456943 -0.898539 0.469864 -0.898547 0.469437 0.465283 0.470268 -0.932768 0.458542 -0.933999 0.451071 -0.937482 0.452378 0.456470 -0.938414 0.452169 0.453850 -0.901326 0.462507 0.467660 -0.903687 0.466429 0.470646 -0.917603 0.459692 0.457632 -0.953112 0.457251 0.455236 -0.929143 0.454283 0.459422 -0.897380 0.469182 0.471603 -0.943856 0.466453 0.464667 0.463118 0.460114 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9349 0.5414 0.5431 8.8985 0.5301 8.8985 0.5306 0.5347 0.5297 8.9328 0.5415 8.9340 0.5489 8.9375 0.5476 0.5435 8.9384 0.5478 0.5462 8.9013 0.5375 0.5323 8.9037 0.5336 0.5294 8.9176 0.5403 0.5424 8.9531 0.5427 0.5448 8.9291 0.5457 0.5406 8.8974 0.5308 0.5284 8.9439 0.5335 0.5353 0.5369 0.5399 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9349 0.4586 0.4569 -0.8985 0.4699 -0.8985 0.4694 0.4653 0.4703 -0.9328 0.4585 -0.9340 0.4511 -0.9375 0.4524 0.4565 -0.9384 0.4522 0.4538 -0.9013 0.4625 0.4677 -0.9037 0.4664 0.4706 -0.9176 0.4597 0.4576 -0.9531 0.4573 0.4552 -0.9291 0.4543 0.4594 -0.8974 0.4692 0.4716 -0.9439 0.4665 0.4647 0.4631 0.4601 1.6508 0.8100 0.8117 1.6853 0.7651 1.6910 0.7644 0.8079 0.8055 1.6354 0.8138 1.6132 0.8170 1.6099 0.8172 0.8143 1.6043 0.8137 0.8177 1.6767 0.8126 0.7669 1.6818 0.7667 0.8066 1.6248 0.8167 0.7746 1.5953 0.8133 0.8185 1.6158 0.8048 0.8116 1.6844 0.7654 0.7991 1.6457 0.8048 0.8106 0.8144 0.8141 1.6508 0.8100 0.8117 1.6853 0.7651 1.6910 0.7644 0.8079 0.8055 1.6354 0.8138 1.6132 0.8170 1.6099 0.8172 0.8143 1.6043 0.8137 0.8177 1.6767 0.8126 0.7669 1.6818 0.7667 0.8066 1.6248 0.8167 0.7746 1.5953 0.8133 0.8185 1.6158 0.8048 0.8116 1.6844 0.7654 0.7991 1.6457 0.8048 0.8106 0.8144 0.8141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1194 0.1586 0.6634 0.6508 0.6890 0.1178 0.6931 0.7622 0.6384 0.1049 0.1437 0.7625 0.6221 0.1394 0.1259 0.1652 0.1797 0.6729 0.1546 0.7045 0.1711 0.1128 0.6960 0.6897 0.1205 0.1253 0.7103 0.6861 0.1636 0.1319 0.6376 0.7645 0.7651 0.6103 0.1335 0.1932 0.6516 0.7759 0.1666 0.6875 0.6662 0.1528 0.7308 0.6783 0.7631 0.6488 0.1461 0.6410 0.6461 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019019335 -1067.936040603042 0.70426 0.11895 0.82321 -0.06620 -0.07344 -0.13964 0.98483 0.08722 1.07205 1.35885 3.45391 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2044,-1.0887,-1.0363;1.6609,-1.8803,1.4043;1.9229,-1.1148,-1.6708;-2.2343,-2.2808,-1.4087;-2.3356,-3.1578,-1.7914;.9676,.81,2.705;1.1059,.8342,3.6572;-2.2987,-2.3998,-.4311;1.8524,.9959,2.2971;.7222,-1.7043,1.6016;.7365,-.8337,2.0504;2.8807,-.9512,-1.7632;2.9482,.0154,-1.6667;3.3463,1.1237,1.5178;3.5181,.1776,1.3574;3.1412,1.4738,.6295;-3.6812,.1863,-1.4751;-3.2778,-.6834,-1.6322;-3.519,.3365,-.5228;3.4173,-1.6121,.8148;3.2959,-1.4316,-.1476;4.1473,-2.2356,.8773;-3.0408,.3515,1.2295;-3.7356,.6426,1.8281;-2.3027,1.0129,1.3258;-2.1122,1.9787,-2.7716;-2.7027,1.3312,-2.3181;-2.4788,2.839,-2.5452;-1.0717,2.1073,1.3664;-.3823,1.7158,1.9372;-.709,1.9959,.4594;-2.2333,-2.2893,1.3043;-1.2785,-2.2539,1.4549;-2.5235,-1.3568,1.3799;2.6804,1.8167,-1.1133;3.0179,2.5767,-1.5969;1.701,1.8626,-1.1819;-.023,1.5986,-1.0994;.0025,.6126,-1.0675;-.6131,-1.5608,-1.2982;-.7188,1.808,-1.7663;.3341,-1.3021,-.0859; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1300.3586417695 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.056e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2044,-1.0887,-1.0363;1.6609,-1.8803,1.4043;1.9229,-1.1148,-1.6708;-2.2343,-2.2808,-1.4087;-2.3356,-3.1578,-1.7914;.9676,.81,2.705;1.1059,.8342,3.6572;-2.2987,-2.3998,-.4311;1.8524,.9959,2.2971;.7222,-1.7043,1.6016;.7365,-.8337,2.0504;2.8807,-.9512,-1.7632;2.9482,.0154,-1.6667;3.3463,1.1237,1.5178;3.5181,.1776,1.3574;3.1412,1.4738,.6295;-3.6812,.1863,-1.4751;-3.2778,-.6834,-1.6322;-3.519,.3365,-.5228;3.4173,-1.6121,.8148;3.2959,-1.4316,-.1476;4.1473,-2.2356,.8773;-3.0408,.3515,1.2295;-3.7356,.6426,1.8281;-2.3027,1.0129,1.3258;-2.1122,1.9787,-2.7716;-2.7027,1.3312,-2.3181;-2.4788,2.839,-2.5452;-1.0717,2.1073,1.3664;-.3823,1.7158,1.9372;-.709,1.9959,.4594;-2.2333,-2.2893,1.3043;-1.2785,-2.2539,1.4549;-2.5235,-1.3568,1.3799;2.6804,1.8167,-1.1133;3.0179,2.5767,-1.5969;1.701,1.8626,-1.1819;-.023,1.5986,-1.0994;.0025,.6126,-1.0675;-.6131,-1.5608,-1.2982;-.7188,1.808,-1.7663;.3341,-1.3021,-.0859; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3005 GEPOL Volume 1600.2956 GEPOL Surface-area 1220.4461 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05679039 1300.35864177 -2368.41543216 -4066.23644856 1697.82101641 -0.08292212 -2129.32310902 1061.26631863 2.00639846 70.000124300984 70.000124300984 140.000248601968 -70.151038060961 -6.268033333088 -76.419071394049 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 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69.8910 70.0589 70.1992 70.9291 71.4805 72.8003 73.8108 73.9281 74.1649 74.3601 74.4372 74.7721 74.9097 75.1136 75.2247 75.2591 75.5446 75.9494 76.3314 76.3865 686.5843 688.1424 689.7793 691.3618 692.1721 692.7249 693.5486 694.6344 695.1355 695.6298 695.9575 696.3013 696.8453 697.3308 -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 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.934946 0.458608 0.456946 -0.898578 0.469840 -0.898551 0.469433 0.465325 0.470240 -0.932826 0.458504 -0.933969 0.451074 -0.937404 0.452333 0.456502 -0.938429 0.452179 0.453873 -0.901373 0.462481 0.467644 -0.903656 0.466457 0.470631 -0.917600 0.459707 0.457636 -0.953083 0.457237 0.455240 -0.929023 0.454266 0.459463 -0.897392 0.469202 0.471585 -0.943866 0.466456 0.464665 0.463104 0.460064 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9349 0.5414 0.5431 8.8986 0.5302 8.8986 0.5306 0.5347 0.5298 8.9328 0.5415 8.9340 0.5489 8.9374 0.5477 0.5435 8.9384 0.5478 0.5461 8.9014 0.5375 0.5324 8.9037 0.5335 0.5294 8.9176 0.5403 0.5424 8.9531 0.5428 0.5448 8.9290 0.5457 0.5405 8.8974 0.5308 0.5284 8.9439 0.5335 0.5353 0.5369 0.5399 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9349 0.4586 0.4569 -0.8986 0.4698 -0.8986 0.4694 0.4653 0.4702 -0.9328 0.4585 -0.9340 0.4511 -0.9374 0.4523 0.4565 -0.9384 0.4522 0.4539 -0.9014 0.4625 0.4676 -0.9037 0.4665 0.4706 -0.9176 0.4597 0.4576 -0.9531 0.4572 0.4552 -0.9290 0.4543 0.4595 -0.8974 0.4692 0.4716 -0.9439 0.4665 0.4647 0.4631 0.4601 1.6508 0.8100 0.8117 1.6853 0.7651 1.6910 0.7644 0.8079 0.8055 1.6352 0.8138 1.6132 0.8170 1.6100 0.8172 0.8143 1.6043 0.8137 0.8177 1.6766 0.8126 0.7669 1.6818 0.7667 0.8066 1.6248 0.8167 0.7746 1.5954 0.8133 0.8185 1.6159 0.8047 0.8115 1.6843 0.7654 0.7991 1.6456 0.8048 0.8106 0.8144 0.8141 1.6508 0.8100 0.8117 1.6853 0.7651 1.6910 0.7644 0.8079 0.8055 1.6352 0.8138 1.6132 0.8170 1.6100 0.8172 0.8143 1.6043 0.8137 0.8177 1.6766 0.8126 0.7669 1.6818 0.7667 0.8066 1.6248 0.8167 0.7746 1.5954 0.8133 0.8185 1.6159 0.8047 0.8115 1.6843 0.7654 0.7991 1.6456 0.8048 0.8106 0.8144 0.8141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1193 0.1586 0.6634 0.6509 0.6891 0.1178 0.6932 0.7623 0.6384 0.1048 0.1437 0.7625 0.6222 0.1393 0.1259 0.1652 0.1796 0.6730 0.1546 0.7045 0.1711 0.1128 0.6962 0.6897 0.1203 0.1253 0.7103 0.6860 0.1635 0.1319 0.6377 0.7646 0.7651 0.6103 0.1335 0.1932 0.6517 0.7759 0.1667 0.6876 0.6662 0.1528 0.7310 0.6782 0.7631 0.6489 0.1461 0.6410 0.6461 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019014379 -1067.936092099900 0.71910 0.11846 0.83756 -0.06069 -0.07260 -0.13330 0.99227 0.08760 1.07988 1.37310 3.49015 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2048,-1.0888,-1.036;1.6612,-1.8806,1.404;1.9234,-1.1149,-1.6706;-2.2336,-2.2806,-1.4091;-2.3354,-3.1579,-1.791;.9681,.8104,2.705;1.1048,.8337,3.6574;-2.3016,-2.3982,-.4316;1.8539,.9948,2.2988;.7227,-1.7044,1.6021;.7376,-.8337,2.0506;2.8812,-.9515,-1.7634;2.9489,.0151,-1.6669;3.3472,1.1246,1.5178;3.5182,.1785,1.3566;3.1395,1.4751,.6303;-3.682,.1865,-1.4748;-3.2786,-.6833,-1.632;-3.518,.3375,-.5229;3.4188,-1.6108,.815;3.2956,-1.4325,-.1475;4.1473,-2.236,.8774;-3.0403,.3512,1.2302;-3.7363,.6421,1.8274;-2.3037,1.0143,1.326;-2.1122,1.9789,-2.7711;-2.7023,1.3308,-2.318;-2.48,2.8388,-2.5453;-1.0714,2.1075,1.3666;-.3817,1.7154,1.9366;-.71,1.9956,.4592;-2.2334,-2.2899,1.304;-1.2786,-2.2525,1.454;-2.5256,-1.358,1.3801;2.6804,1.8167,-1.1132;3.0181,2.5768,-1.5965;1.7012,1.8612,-1.1845;-.0229,1.5984,-1.0992;.0024,.6124,-1.067;-.6123,-1.5612,-1.2988;-.7189,1.8079,-1.7659;.3343,-1.3035,-.0859; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1300.2843757826 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.056e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2048,-1.0888,-1.036;1.6612,-1.8806,1.404;1.9234,-1.1149,-1.6706;-2.2336,-2.2806,-1.4091;-2.3354,-3.1579,-1.791;.9681,.8104,2.705;1.1048,.8337,3.6574;-2.3016,-2.3982,-.4316;1.8539,.9948,2.2988;.7227,-1.7044,1.6021;.7376,-.8337,2.0506;2.8812,-.9515,-1.7634;2.9489,.0151,-1.6669;3.3472,1.1246,1.5178;3.5182,.1785,1.3566;3.1395,1.4751,.6303;-3.682,.1865,-1.4748;-3.2786,-.6833,-1.632;-3.518,.3375,-.5229;3.4188,-1.6108,.815;3.2956,-1.4325,-.1475;4.1473,-2.236,.8774;-3.0403,.3512,1.2302;-3.7363,.6421,1.8274;-2.3037,1.0143,1.326;-2.1122,1.9789,-2.7711;-2.7023,1.3308,-2.318;-2.48,2.8388,-2.5453;-1.0714,2.1075,1.3666;-.3817,1.7154,1.9366;-.71,1.9956,.4592;-2.2334,-2.2899,1.304;-1.2786,-2.2525,1.454;-2.5256,-1.358,1.3801;2.6804,1.8167,-1.1132;3.0181,2.5768,-1.5965;1.7012,1.8612,-1.1845;-.0229,1.5984,-1.0992;.0024,.6124,-1.067;-.6123,-1.5612,-1.2988;-.7189,1.8079,-1.7659;.3343,-1.3035,-.0859; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3003 GEPOL Volume 1600.3922 GEPOL Surface-area 1220.5914 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05673528 1300.28437578 -2368.34111106 -4066.08457874 1697.74346768 -0.08295696 -2129.32238320 1061.26564792 2.00639905 70.000125485470 70.000125485470 140.000250970940 -70.151105921653 -6.268002040578 -76.419107962231 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 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41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9349 0.5414 0.5430 8.8985 0.5302 8.8985 0.5306 0.5347 0.5298 8.9328 0.5415 8.9339 0.5490 8.9374 0.5477 0.5435 8.9384 0.5478 0.5461 8.9013 0.5375 0.5324 8.9037 0.5336 0.5294 8.9176 0.5403 0.5423 8.9531 0.5428 0.5448 8.9290 0.5458 0.5405 8.8974 0.5308 0.5284 8.9439 0.5336 0.5354 0.5369 0.5400 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9349 0.4586 0.4570 -0.8985 0.4698 -0.8985 0.4694 0.4653 0.4702 -0.9328 0.4585 -0.9339 0.4510 -0.9374 0.4523 0.4565 -0.9384 0.4522 0.4539 -0.9013 0.4625 0.4676 -0.9037 0.4664 0.4706 -0.9176 0.4597 0.4577 -0.9531 0.4572 0.4552 -0.9290 0.4542 0.4595 -0.8974 0.4692 0.4716 -0.9439 0.4664 0.4646 0.4631 0.4600 1.6508 0.8100 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0.7046 0.1710 0.1127 0.6961 0.6897 0.1204 0.1253 0.7104 0.6861 0.1635 0.1318 0.6378 0.7646 0.7651 0.6103 0.1335 0.1932 0.6517 0.7759 0.1667 0.6876 0.6662 0.1528 0.7311 0.6782 0.7631 0.6489 0.1461 0.6411 0.6461 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019012184 -1067.936058296685 0.70622 0.11668 0.82290 -0.06545 -0.07332 -0.13877 0.98733 0.08683 1.07416 1.36024 3.45745 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.205,-1.0898,-1.0361;1.6615,-1.8817,1.4045;1.9242,-1.1157,-1.6702;-2.2343,-2.2799,-1.4094;-2.3356,-3.157,-1.7919;.9678,.8102,2.7053;1.1056,.8339,3.6575;-2.3004,-2.3985,-.4319;1.853,.9951,2.298;.7231,-1.7047,1.6024;.7386,-.8341,2.0509;2.8818,-.9521,-1.7635;2.9493,.0146,-1.6679;3.3468,1.1253,1.5178;3.5173,.1792,1.3564;3.1405,1.4762,.6301;-3.6831,.187,-1.4748;-3.2795,-.6826,-1.6316;-3.5194,.3384,-.5229;3.4195,-1.6104,.8154;3.2976,-1.4308,-.1471;4.1487,-2.2349,.8779;-3.0408,.3514,1.2299;-3.7362,.6423,1.828;-2.3037,1.014,1.3259;-2.1123,1.9792,-2.7708;-2.7021,1.3314,-2.3167;-2.4797,2.8393,-2.5452;-1.0715,2.1073,1.3666;-.3817,1.7152,1.9364;-.7102,1.9954,.459;-2.2349,-2.2899,1.3037;-1.2802,-2.2534,1.4541;-2.5263,-1.3577,1.3793;2.6803,1.8159,-1.114;3.0181,2.5761,-1.5971;1.7011,1.8618,-1.1834;-.0228,1.5976,-1.0991;.0025,.6116,-1.0669;-.6122,-1.5618,-1.2989;-.7188,1.8071,-1.7658;.3343,-1.3043,-.0859; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1300.1999686972 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.056e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.205,-1.0898,-1.0361;1.6615,-1.8817,1.4045;1.9242,-1.1157,-1.6702;-2.2343,-2.2799,-1.4094;-2.3356,-3.157,-1.7919;.9678,.8102,2.7053;1.1056,.8339,3.6575;-2.3004,-2.3985,-.4319;1.853,.9951,2.298;.7231,-1.7047,1.6024;.7386,-.8341,2.0509;2.8818,-.9521,-1.7635;2.9493,.0146,-1.6679;3.3468,1.1253,1.5178;3.5173,.1792,1.3564;3.1405,1.4762,.6301;-3.6831,.187,-1.4748;-3.2795,-.6826,-1.6316;-3.5194,.3384,-.5229;3.4195,-1.6104,.8154;3.2976,-1.4308,-.1471;4.1487,-2.2349,.8779;-3.0408,.3514,1.2299;-3.7362,.6423,1.828;-2.3037,1.014,1.3259;-2.1123,1.9792,-2.7708;-2.7021,1.3314,-2.3167;-2.4797,2.8393,-2.5452;-1.0715,2.1073,1.3666;-.3817,1.7152,1.9364;-.7102,1.9954,.459;-2.2349,-2.2899,1.3037;-1.2802,-2.2534,1.4541;-2.5263,-1.3577,1.3793;2.6803,1.8159,-1.114;3.0181,2.5761,-1.5971;1.7011,1.8618,-1.1834;-.0228,1.5976,-1.0991;.0025,.6116,-1.0669;-.6122,-1.5618,-1.2989;-.7188,1.8071,-1.7658;.3343,-1.3043,-.0859; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3005 GEPOL Volume 1600.5198 GEPOL Surface-area 1220.7645 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05674207 1300.19996870 -2368.25671077 -4065.91621159 1697.65950082 -0.08297495 -2129.32278246 1061.26604039 2.00639868 70.000125088760 70.000125088760 140.000250177519 -70.151030112579 -6.267967289303 -76.418997401882 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 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9349 0.5415 0.5431 8.8985 0.5302 8.8985 0.5306 0.5347 0.5298 8.9327 0.5415 8.9339 0.5490 8.9374 0.5477 0.5435 8.9383 0.5478 0.5461 8.9014 0.5376 0.5324 8.9037 0.5335 0.5294 8.9176 0.5403 0.5424 8.9531 0.5428 0.5448 8.9289 0.5458 0.5405 8.8974 0.5308 0.5284 8.9438 0.5336 0.5354 0.5369 0.5400 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9349 0.4585 0.4569 -0.8985 0.4698 -0.8985 0.4694 0.4653 0.4702 -0.9327 0.4585 -0.9339 0.4510 -0.9374 0.4523 0.4565 -0.9383 0.4522 0.4539 -0.9014 0.4624 0.4676 -0.9037 0.4665 0.4706 -0.9176 0.4597 0.4576 -0.9531 0.4572 0.4552 -0.9289 0.4542 0.4595 -0.8974 0.4692 0.4716 -0.9438 0.4664 0.4646 0.4631 0.4600 1.6508 0.8100 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0.7046 0.1710 0.1127 0.6961 0.6898 0.1204 0.1253 0.7104 0.6861 0.1635 0.1318 0.6378 0.7646 0.7651 0.6104 0.1335 0.1932 0.6517 0.7759 0.1667 0.6876 0.6662 0.1528 0.7313 0.6782 0.7631 0.6489 0.1461 0.6411 0.6461 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019009345 -1067.936092428607 0.71312 0.11633 0.82945 -0.06255 -0.07309 -0.13564 0.98876 0.08722 1.07598 1.36533 3.47039 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2065,-1.0923,-1.0361;1.6635,-1.882,1.4065;1.9261,-1.1175,-1.6711;-2.2348,-2.2782,-1.4106;-2.3359,-3.1553,-1.7933;.9672,.8093,2.7056;1.1057,.834,3.6578;-2.3024,-2.3968,-.4332;1.8518,.9956,2.2976;.7247,-1.7066,1.6033;.7384,-.8356,2.0511;2.8837,-.9531,-1.7637;2.9504,.0136,-1.6677;3.346,1.1276,1.5177;3.5184,.1817,1.3571;3.1403,1.4775,.6295;-3.6855,.1886,-1.4748;-3.2817,-.6807,-1.6323;-3.5224,.3391,-.5226;3.4225,-1.6086,.8162;3.2987,-1.4314,-.1464;4.1546,-2.2297,.8789;-3.0419,.3521,1.2299;-3.7359,.6431,1.8295;-2.3038,1.0134,1.3257;-2.1127,1.98,-2.7697;-2.7037,1.333,-2.3162;-2.4776,2.8407,-2.5421;-1.0714,2.1068,1.3663;-.3823,1.7151,1.937;-.7091,1.9945,.4591;-2.2384,-2.2897,1.3022;-1.2839,-2.2556,1.4538;-2.5278,-1.3569,1.3786;2.6804,1.8156,-1.1149;3.017,2.575,-1.6002;1.7011,1.8598,-1.1849;-.0227,1.5953,-1.099;.003,.6094,-1.0672;-.6116,-1.5633,-1.2984;-.719,1.805,-1.7653;.3356,-1.3062,-.0858; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1299.9679294488 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.057e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2065,-1.0923,-1.0361;1.6635,-1.882,1.4065;1.9261,-1.1175,-1.6711;-2.2348,-2.2782,-1.4106;-2.3359,-3.1553,-1.7933;.9672,.8093,2.7056;1.1057,.834,3.6578;-2.3024,-2.3968,-.4332;1.8518,.9956,2.2976;.7247,-1.7066,1.6033;.7384,-.8356,2.0511;2.8837,-.9531,-1.7637;2.9504,.0136,-1.6677;3.346,1.1276,1.5177;3.5184,.1817,1.3571;3.1403,1.4775,.6295;-3.6855,.1886,-1.4748;-3.2817,-.6807,-1.6323;-3.5224,.3391,-.5226;3.4225,-1.6086,.8162;3.2987,-1.4314,-.1464;4.1546,-2.2297,.8789;-3.0419,.3521,1.2299;-3.7359,.6431,1.8295;-2.3038,1.0134,1.3257;-2.1127,1.98,-2.7697;-2.7037,1.333,-2.3162;-2.4776,2.8407,-2.5421;-1.0714,2.1068,1.3663;-.3823,1.7151,1.937;-.7091,1.9945,.4591;-2.2384,-2.2897,1.3022;-1.2839,-2.2556,1.4538;-2.5278,-1.3569,1.3786;2.6804,1.8156,-1.1149;3.017,2.575,-1.6002;1.7011,1.8598,-1.1849;-.0227,1.5953,-1.099;.003,.6094,-1.0672;-.6116,-1.5633,-1.2984;-.719,1.805,-1.7653;.3356,-1.3062,-.0858; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3007 GEPOL Volume 1600.7661 GEPOL Surface-area 1221.1815 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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0.7047 0.1709 0.1127 0.6962 0.6898 0.1204 0.1252 0.7105 0.6862 0.1635 0.1317 0.6380 0.7646 0.7651 0.6104 0.1336 0.1931 0.6518 0.7759 0.1667 0.6876 0.6662 0.1528 0.7317 0.6781 0.7631 0.6490 0.1460 0.6412 0.6461 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019001726 -1067.936073261647 0.71652 0.11416 0.83068 -0.06152 -0.07278 -0.13430 0.99118 0.08705 1.07823 1.36771 3.47645 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2068,-1.0932,-1.0359;1.6638,-1.8822,1.406;1.9267,-1.1183,-1.6708;-2.2351,-2.2774,-1.4112;-2.3366,-3.1543,-1.7941;.9675,.8094,2.7053;1.1046,.8338,3.6577;-2.3029,-2.3963,-.4338;1.8526,.9957,2.2987;.7252,-1.707,1.6036;.7391,-.8364,2.0521;2.8842,-.9538,-1.7637;2.9508,.013,-1.6687;3.3462,1.1286,1.5172;3.519,.1826,1.3575;3.1389,1.4773,.629;-3.6865,.1895,-1.4743;-3.2834,-.68,-1.6326;-3.5224,.3393,-.5223;3.4234,-1.6083,.8166;3.3021,-1.4284,-.1458;4.1556,-2.2292,.8794;-3.042,.352,1.2305;-3.7367,.6431,1.8292;-2.3046,1.0143,1.3259;-2.1126,1.9803,-2.7687;-2.7045,1.3331,-2.3167;-2.4777,2.841,-2.5411;-1.0713,2.1068,1.366;-.3824,1.7149,1.937;-.7092,1.9935,.459;-2.2392,-2.2899,1.3018;-1.2847,-2.2544,1.4534;-2.5299,-1.3575,1.3784;2.6807,1.8148,-1.1163;3.0167,2.5748,-1.6009;1.7013,1.8593,-1.1846;-.0225,1.5945,-1.0988;.0033,.6085,-1.067;-.6114,-1.5639,-1.298;-.7187,1.8043,-1.7652;.3364,-1.3074,-.0858; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1299.9002749640 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.057e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2068,-1.0932,-1.0359;1.6638,-1.8822,1.406;1.9267,-1.1183,-1.6708;-2.2351,-2.2774,-1.4112;-2.3366,-3.1543,-1.7941;.9675,.8094,2.7053;1.1046,.8338,3.6577;-2.3029,-2.3963,-.4338;1.8526,.9957,2.2987;.7252,-1.707,1.6036;.7391,-.8364,2.0521;2.8842,-.9538,-1.7637;2.9508,.013,-1.6687;3.3462,1.1286,1.5172;3.519,.1826,1.3575;3.1389,1.4773,.629;-3.6865,.1895,-1.4743;-3.2834,-.68,-1.6326;-3.5224,.3393,-.5223;3.4234,-1.6083,.8166;3.3021,-1.4284,-.1458;4.1556,-2.2292,.8794;-3.042,.352,1.2305;-3.7367,.6431,1.8292;-2.3046,1.0143,1.3259;-2.1126,1.9803,-2.7687;-2.7045,1.3331,-2.3167;-2.4777,2.841,-2.5411;-1.0713,2.1068,1.366;-.3824,1.7149,1.937;-.7092,1.9935,.459;-2.2392,-2.2899,1.3018;-1.2847,-2.2544,1.4534;-2.5299,-1.3575,1.3784;2.6807,1.8148,-1.1163;3.0167,2.5748,-1.6009;1.7013,1.8593,-1.1846;-.0225,1.5945,-1.0988;.0033,.6085,-1.067;-.6114,-1.5639,-1.298;-.7187,1.8043,-1.7652;.3364,-1.3074,-.0858; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3008 GEPOL Volume 1600.7837 GEPOL Surface-area 1221.2409 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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0.7046 0.1708 0.1127 0.6962 0.6898 0.1204 0.1252 0.7106 0.6862 0.1634 0.1317 0.6381 0.7646 0.7651 0.6104 0.1336 0.1931 0.6518 0.7758 0.1667 0.6876 0.6661 0.1528 0.7319 0.6780 0.7631 0.6490 0.1461 0.6412 0.6461 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018998990 -1067.936102103680 0.71272 0.11269 0.82541 -0.06030 -0.07243 -0.13273 0.99178 0.08681 1.07859 1.36465 3.46867 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2073,-1.0939,-1.0356;1.6646,-1.8827,1.4064;1.9277,-1.1187,-1.6704;-2.2352,-2.2767,-1.4117;-2.3368,-3.1535,-1.7948;.9673,.8093,2.7055;1.1053,.8339,3.6577;-2.303,-2.3959,-.4344;1.8519,.9961,2.298;.7259,-1.7074,1.6038;.74,-.8367,2.0521;2.8851,-.954,-1.7636;2.9513,.0129,-1.6688;3.3459,1.1292,1.5173;3.5186,.1833,1.3571;3.1397,1.4786,.629;-3.6876,.1899,-1.4743;-3.284,-.6795,-1.6323;-3.5234,.3402,-.5223;3.425,-1.6072,.817;3.3018,-1.4296,-.1456;4.157,-2.2283,.8798;-3.0427,.3523,1.2304;-3.737,.6431,1.8297;-2.305,1.0142,1.326;-2.1128,1.9804,-2.7682;-2.7047,1.3338,-2.3152;-2.4775,2.8413,-2.5412;-1.0715,2.1064,1.366;-.3824,1.7145,1.9367;-.7098,1.993,.4588;-2.2403,-2.2896,1.3013;-1.2859,-2.2549,1.453;-2.5303,-1.357,1.3778;2.6806,1.8145,-1.1165;3.0168,2.5743,-1.6014;1.7012,1.8589,-1.1852;-.0224,1.5938,-1.0987;.0035,.6078,-1.0667;-.611,-1.5643,-1.2982;-.7187,1.8035,-1.765;.3366,-1.3085,-.0856; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1299.8363361364 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.057e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2073,-1.0939,-1.0356;1.6646,-1.8827,1.4064;1.9277,-1.1187,-1.6704;-2.2352,-2.2767,-1.4117;-2.3368,-3.1535,-1.7948;.9673,.8093,2.7055;1.1053,.8339,3.6577;-2.303,-2.3959,-.4344;1.8519,.9961,2.298;.7259,-1.7074,1.6038;.74,-.8367,2.0521;2.8851,-.954,-1.7636;2.9513,.0129,-1.6688;3.3459,1.1292,1.5173;3.5186,.1833,1.3571;3.1397,1.4786,.629;-3.6876,.1899,-1.4743;-3.284,-.6795,-1.6323;-3.5234,.3402,-.5223;3.425,-1.6072,.817;3.3018,-1.4296,-.1456;4.157,-2.2283,.8798;-3.0427,.3523,1.2304;-3.737,.6431,1.8297;-2.305,1.0142,1.326;-2.1128,1.9804,-2.7682;-2.7047,1.3338,-2.3152;-2.4775,2.8413,-2.5412;-1.0715,2.1064,1.366;-.3824,1.7145,1.9367;-.7098,1.993,.4588;-2.2403,-2.2896,1.3013;-1.2859,-2.2549,1.453;-2.5303,-1.357,1.3778;2.6806,1.8145,-1.1165;3.0168,2.5743,-1.6014;1.7012,1.8589,-1.1852;-.0224,1.5938,-1.0987;.0035,.6078,-1.0667;-.611,-1.5643,-1.2982;-.7187,1.8035,-1.765;.3366,-1.3085,-.0856; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3007 GEPOL Volume 1600.8969 GEPOL Surface-area 1221.3904 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05660652 1299.83633614 -2367.89294266 -4065.18984063 1697.29689797 -0.08299142 -2129.32235127 1061.26574474 2.00639883 70.000124778475 70.000124778475 140.000249556950 -70.151002051555 -6.267831945572 -76.418833997127 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 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9349 0.5417 0.5431 8.8985 0.5302 8.8984 0.5306 0.5347 0.5298 8.9326 0.5416 8.9338 0.5490 8.9374 0.5477 0.5436 8.9382 0.5479 0.5461 8.9014 0.5377 0.5324 8.9036 0.5335 0.5294 8.9175 0.5403 0.5423 8.9531 0.5428 0.5448 8.9285 0.5459 0.5404 8.8974 0.5309 0.5285 8.9438 0.5336 0.5354 0.5369 0.5400 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9349 0.4583 0.4569 -0.8985 0.4698 -0.8984 0.4694 0.4653 0.4702 -0.9326 0.4584 -0.9338 0.4510 -0.9374 0.4523 0.4564 -0.9382 0.4521 0.4539 -0.9014 0.4623 0.4676 -0.9036 0.4665 0.4706 -0.9175 0.4597 0.4577 -0.9531 0.4572 0.4552 -0.9285 0.4541 0.4596 -0.8974 0.4691 0.4715 -0.9438 0.4664 0.4646 0.4631 0.4600 1.6507 0.8101 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0.7046 0.1708 0.1128 0.6962 0.6899 0.1204 0.1252 0.7106 0.6862 0.1634 0.1317 0.6381 0.7647 0.7651 0.6104 0.1337 0.1931 0.6518 0.7758 0.1667 0.6876 0.6662 0.1528 0.7321 0.6779 0.7631 0.6489 0.1461 0.6412 0.6461 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018997156 -1067.936078728820 0.71385 0.11174 0.82560 -0.06181 -0.07265 -0.13446 0.99040 0.08685 1.07725 1.36388 3.46670 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2095,-1.0977,-1.035;1.6671,-1.8845,1.4087;1.9312,-1.1215,-1.6697;-2.2358,-2.2738,-1.414;-2.3375,-3.1506,-1.7972;.9669,.8087,2.7056;1.1055,.8343,3.6578;-2.3062,-2.3931,-.4368;1.851,.9965,2.2975;.7284,-1.7095,1.6052;.7417,-.8382,2.0522;2.8883,-.9553,-1.7633;2.9529,.0118,-1.6699;3.3453,1.1322,1.5167;3.5187,.1864,1.3567;3.1392,1.4812,.6283;-3.6917,.1923,-1.4739;-3.2881,-.6769,-1.6323;-3.5272,.3424,-.522;3.429,-1.6053,.8184;3.3062,-1.428,-.1442;4.1648,-2.222,.8817;-3.0449,.3531,1.2305;-3.7379,.6439,1.8314;-2.3062,1.0139,1.3258;-2.1134,1.9817,-2.7661;-2.7057,1.3354,-2.3133;-2.476,2.8429,-2.5366;-1.0718,2.1052,1.3655;-.383,1.7133,1.9366;-.7098,1.991,.4585;-2.2449,-2.289,1.2989;-1.2908,-2.2564,1.4522;-2.5333,-1.3559,1.3763;2.6806,1.8131,-1.1186;3.0159,2.5723,-1.605;1.7012,1.8564,-1.187;-.022,1.5902,-1.0985;.0043,.6042,-1.0668;-.6097,-1.5665,-1.2978;-.7189,1.8005,-1.7639;.338,-1.3118,-.0847; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1299.5466618580 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.057e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2095,-1.0977,-1.035;1.6671,-1.8845,1.4087;1.9312,-1.1215,-1.6697;-2.2358,-2.2738,-1.414;-2.3375,-3.1506,-1.7972;.9669,.8087,2.7056;1.1055,.8343,3.6578;-2.3062,-2.3931,-.4368;1.851,.9965,2.2975;.7284,-1.7095,1.6052;.7417,-.8382,2.0522;2.8883,-.9553,-1.7633;2.9529,.0118,-1.6699;3.3453,1.1322,1.5167;3.5187,.1864,1.3567;3.1392,1.4812,.6283;-3.6917,.1923,-1.4739;-3.2881,-.6769,-1.6323;-3.5272,.3424,-.522;3.429,-1.6053,.8184;3.3062,-1.428,-.1442;4.1648,-2.222,.8817;-3.0449,.3531,1.2305;-3.7379,.6439,1.8314;-2.3062,1.0139,1.3258;-2.1134,1.9817,-2.7661;-2.7057,1.3354,-2.3133;-2.476,2.8429,-2.5366;-1.0718,2.1052,1.3655;-.383,1.7133,1.9366;-.7098,1.991,.4585;-2.2449,-2.289,1.2989;-1.2908,-2.2564,1.4522;-2.5333,-1.3559,1.3763;2.6806,1.8131,-1.1186;3.0159,2.5723,-1.605;1.7012,1.8564,-1.187;-.022,1.5902,-1.0985;.0043,.6042,-1.0668;-.6097,-1.5665,-1.2978;-.7189,1.8005,-1.7639;.338,-1.3118,-.0847; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3009 GEPOL Volume 1601.2217 GEPOL Surface-area 1221.8838 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05651631 1299.54666186 -2367.60317817 -4064.60859674 1697.00541857 -0.08303036 -2129.32144372 1061.26492741 2.00639952 70.000124597236 70.000124597236 140.000249194472 -70.150854319670 -6.267726638437 -76.418580958108 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 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9350 0.5418 0.5432 8.8985 0.5302 8.8984 0.5306 0.5347 0.5299 8.9325 0.5417 8.9338 0.5490 8.9374 0.5478 0.5436 8.9381 0.5479 0.5461 8.9014 0.5377 0.5325 8.9036 0.5335 0.5294 8.9175 0.5403 0.5423 8.9531 0.5428 0.5448 8.9283 0.5460 0.5403 8.8974 0.5309 0.5285 8.9438 0.5336 0.5354 0.5369 0.5400 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9350 0.4582 0.4568 -0.8985 0.4698 -0.8984 0.4694 0.4653 0.4701 -0.9325 0.4583 -0.9338 0.4510 -0.9374 0.4522 0.4564 -0.9381 0.4521 0.4539 -0.9014 0.4623 0.4675 -0.9036 0.4665 0.4706 -0.9175 0.4597 0.4577 -0.9531 0.4572 0.4552 -0.9283 0.4540 0.4597 -0.8974 0.4691 0.4715 -0.9438 0.4664 0.4646 0.4631 0.4600 1.6506 0.8102 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0.7046 0.1707 0.1128 0.6962 0.6900 0.1205 0.1252 0.7108 0.6862 0.1634 0.1316 0.6383 0.7647 0.7651 0.6104 0.1338 0.1931 0.6518 0.7758 0.1667 0.6876 0.6662 0.1528 0.7327 0.6778 0.7632 0.6489 0.1461 0.6412 0.6460 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018988175 -1067.936082648706 0.71606 0.10912 0.82518 -0.05870 -0.07180 -0.13049 0.99297 0.08707 1.08004 1.36544 3.47069 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2095,-1.0977,-1.035;1.6671,-1.8845,1.4087;1.9312,-1.1215,-1.6697;-2.2358,-2.2738,-1.414;-2.3375,-3.1506,-1.7972;.9669,.8087,2.7056;1.1055,.8343,3.6578;-2.3062,-2.3931,-.4368;1.851,.9965,2.2975;.7284,-1.7095,1.6052;.7417,-.8382,2.0522;2.8883,-.9553,-1.7633;2.9529,.0118,-1.6699;3.3453,1.1322,1.5167;3.5187,.1864,1.3567;3.1392,1.4812,.6283;-3.6917,.1923,-1.4739;-3.2881,-.6769,-1.6323;-3.5272,.3424,-.522;3.429,-1.6053,.8184;3.3062,-1.428,-.1442;4.1648,-2.222,.8817;-3.0449,.3531,1.2305;-3.7379,.6439,1.8314;-2.3062,1.0139,1.3258;-2.1134,1.9817,-2.7661;-2.7057,1.3354,-2.3133;-2.476,2.8429,-2.5366;-1.0718,2.1052,1.3655;-.383,1.7133,1.9366;-.7098,1.991,.4585;-2.2449,-2.289,1.2989;-1.2908,-2.2564,1.4522;-2.5333,-1.3559,1.3763;2.6806,1.8131,-1.1186;3.0159,2.5723,-1.605;1.7012,1.8564,-1.187;-.022,1.5902,-1.0985;.0043,.6042,-1.0668;-.6097,-1.5665,-1.2978;-.7189,1.8005,-1.7639;.338,-1.3118,-.0847; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1299.5466618580 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 1 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-05 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 COSX micro iterations for RIJONX calc 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 SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.057e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.2095,-1.0977,-1.035;1.6671,-1.8845,1.4087;1.9312,-1.1215,-1.6697;-2.2358,-2.2738,-1.414;-2.3375,-3.1506,-1.7972;.9669,.8087,2.7056;1.1055,.8343,3.6578;-2.3062,-2.3931,-.4368;1.851,.9965,2.2975;.7284,-1.7095,1.6052;.7417,-.8382,2.0522;2.8883,-.9553,-1.7633;2.9529,.0118,-1.6699;3.3453,1.1322,1.5167;3.5187,.1864,1.3567;3.1392,1.4812,.6283;-3.6917,.1923,-1.4739;-3.2881,-.6769,-1.6323;-3.5272,.3424,-.522;3.429,-1.6053,.8184;3.3062,-1.428,-.1442;4.1648,-2.222,.8817;-3.0449,.3531,1.2305;-3.7379,.6439,1.8314;-2.3062,1.0139,1.3258;-2.1134,1.9817,-2.7661;-2.7057,1.3354,-2.3133;-2.476,2.8429,-2.5366;-1.0718,2.1052,1.3655;-.383,1.7133,1.9366;-.7098,1.991,.4585;-2.2449,-2.289,1.2989;-1.2908,-2.2564,1.4522;-2.5333,-1.3559,1.3763;2.6806,1.8131,-1.1186;3.0159,2.5723,-1.605;1.7012,1.8564,-1.187;-.022,1.5902,-1.0985;.0043,.6042,-1.0668;-.6097,-1.5665,-1.2978;-.7189,1.8005,-1.7639;.338,-1.3118,-.0847; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3009 GEPOL Volume 1601.2217 GEPOL Surface-area 1221.8838 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05653957 1299.54666186 -2367.60320143 -4064.60909795 1697.00589652 -0.08302274 -2129.32210527 1061.26556570 2.00639894 70.000124589402 70.000124589402 140.000249178804 -70.150849530271 -6.267723974844 -76.418573505115 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 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9349 0.5419 0.5432 8.8985 0.5302 8.8984 0.5306 0.5347 0.5299 8.9324 0.5417 8.9338 0.5490 8.9373 0.5478 0.5436 8.9380 0.5480 0.5461 8.9014 0.5377 0.5325 8.9036 0.5335 0.5294 8.9175 0.5404 0.5423 8.9531 0.5428 0.5448 8.9282 0.5461 0.5403 8.8974 0.5309 0.5285 8.9438 0.5336 0.5355 0.5369 0.5400 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9349 0.4581 0.4568 -0.8985 0.4698 -0.8984 0.4694 0.4653 0.4701 -0.9324 0.4583 -0.9338 0.4510 -0.9373 0.4522 0.4564 -0.9380 0.4520 0.4539 -0.9014 0.4623 0.4675 -0.9036 0.4665 0.4706 -0.9175 0.4596 0.4577 -0.9531 0.4572 0.4552 -0.9282 0.4539 0.4597 -0.8974 0.4691 0.4715 -0.9438 0.4664 0.4645 0.4631 0.4600 1.6506 0.8102 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0.7045 0.1707 0.1129 0.6962 0.6900 0.1205 0.1251 0.7108 0.6862 0.1634 0.1316 0.6383 0.7647 0.7651 0.6104 0.1338 0.1931 0.6519 0.7758 0.1667 0.6876 0.6662 0.1528 0.7328 0.6777 0.7632 0.6489 0.1461 0.6412 0.6460 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018988175 -1067.936105907514 0.71606 0.10818 0.82423 -0.05870 -0.07186 -0.13056 0.99297 0.08705 1.08002 1.36486 3.46921