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:.1915,-.553,-1.737;1.117,-1.5929,.9208;2.2719,2.2171,-.6966;-3.2731,-2.9216,-1.6341;-2.7058,-3.6512,-1.9226;1.585,2.0803,3.3093;2.3234,1.6742,2.8027;-2.9827,-2.7161,-.7184;1.6339,3.0211,3.1112;.15,-1.4033,.8806;.0292,-.499,1.2531;3.1634,1.8478,-.6971;3.0856,1.002,-1.1942;2.8661,-1.7034,.8037;3.1237,-.8695,1.2417;2.9668,-1.5054,-.1414;-2.951,1.4544,-1.1258;-3.0596,1.1192,-.2001;-3.6979,2.0385,-1.2874;3.4787,.8662,1.7743;3.3901,1.2774,.8761;4.3945,1.0111,2.0366;-3.0585,.5236,1.399;-2.9609,-.4358,1.2551;-2.162,.8115,1.661;-2.2551,-.6578,-2.8161;-2.6028,.0741,-2.2669;-2.6503,-1.474,-2.4318;-.3724,1.1217,1.7049;.2899,1.5075,2.3245;-.2338,1.5517,.8325;-2.4506,-2.1866,.8797;-2.6481,-2.7962,1.5988;-1.4782,-2.0578,.9012;2.8594,-.6028,-1.8649;1.883,-.6372,-1.9828;3.2401,-.8059,-2.7255;-.1883,2.062,-.8802;.0492,1.1784,-1.2345;-.6819,-.6599,-2.1943;-1.1571,2.0868,-1.0039;.0831,-.9235,-.8343; 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 1286.7252357558 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 3.098e-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:.1915,-.553,-1.737;1.117,-1.5929,.9208;2.2719,2.2171,-.6966;-3.2731,-2.9216,-1.6341;-2.7058,-3.6512,-1.9226;1.585,2.0803,3.3093;2.3234,1.6742,2.8027;-2.9827,-2.7161,-.7184;1.6339,3.0211,3.1112;.15,-1.4033,.8806;.0292,-.499,1.2531;3.1634,1.8478,-.6971;3.0856,1.002,-1.1942;2.8661,-1.7034,.8037;3.1237,-.8695,1.2417;2.9668,-1.5054,-.1414;-2.951,1.4544,-1.1258;-3.0596,1.1192,-.2001;-3.6979,2.0385,-1.2874;3.4787,.8662,1.7743;3.3901,1.2774,.8761;4.3945,1.0111,2.0366;-3.0585,.5236,1.399;-2.9609,-.4358,1.2551;-2.162,.8115,1.661;-2.2551,-.6578,-2.8161;-2.6028,.0741,-2.2669;-2.6503,-1.474,-2.4318;-.3724,1.1217,1.7049;.2899,1.5075,2.3245;-.2338,1.5517,.8325;-2.4506,-2.1866,.8797;-2.6481,-2.7962,1.5988;-1.4782,-2.0578,.9012;2.8594,-.6028,-1.8649;1.883,-.6372,-1.9828;3.2401,-.8059,-2.7255;-.1883,2.062,-.8802;.0492,1.1784,-1.2345;-.6819,-.6599,-2.1943;-1.1571,2.0868,-1.0039;.0831,-.9235,-.8343; 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 1602.2984 GEPOL Surface-area 1232.2230 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05311999 1286.72523576 -2354.77835575 -4038.65945989 1683.88110415 -0.09144842 -2129.26369196 1061.21057197 2.00644787 70.000004576645 70.000004576645 140.000009153289 -70.144112572333 -6.266741039128 -76.410853611460 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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23.9245 24.0475 24.3619 24.4504 24.7163 25.0803 25.1829 25.2803 25.4016 25.5333 26.0374 26.1654 26.3010 26.6197 26.8566 26.9774 27.3532 27.4126 27.6093 27.8696 28.3589 28.4399 28.6767 28.8610 29.1989 29.2326 29.8219 29.9173 30.1503 30.4124 30.6205 31.0354 31.1321 31.2254 31.5417 31.8369 32.1469 32.3235 32.4822 32.6610 32.8374 33.0835 33.2655 33.4490 33.5659 33.9321 33.9939 34.0799 34.5239 35.3127 35.5106 36.9413 37.9382 38.0230 38.1581 38.2836 39.1355 39.9311 40.0526 40.9029 41.2066 46.1496 47.0830 47.4206 47.8941 48.0621 48.1854 48.2584 48.2708 48.3057 48.3570 48.3948 48.4495 48.4637 48.5210 48.5248 48.5629 48.5831 48.6502 48.6903 48.7049 48.7559 48.7753 48.8032 48.8411 48.8641 48.9737 48.9859 49.0016 49.1549 49.1770 49.1945 49.2725 49.2858 49.3457 49.4543 49.7104 50.1088 50.5054 50.7588 51.2779 51.6770 52.1110 52.6850 52.9978 53.1440 53.2676 53.5519 53.6556 54.2516 54.3339 54.6010 55.1636 55.4040 55.8191 55.9810 56.5331 67.9745 68.0881 68.3722 68.7263 68.8734 69.0837 69.4937 69.6061 69.8446 69.9738 70.7860 71.3164 72.1418 72.9286 73.5168 73.7038 74.0676 74.1968 74.3252 74.5556 74.7262 74.9607 75.0162 75.2553 75.4636 75.8202 75.9777 76.4325 686.6914 687.7969 689.1099 691.0230 692.7784 693.3335 693.8723 694.1319 694.9405 695.5537 695.9166 696.1613 696.7958 697.5355 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 -0.949370 0.463044 0.456284 -0.912976 0.458723 -0.912260 0.465396 0.464672 0.459472 -0.948023 0.462010 -0.914859 0.464239 -0.931286 0.453890 0.450562 -0.902290 0.464463 0.465957 -0.896769 0.471657 0.470052 -0.939229 0.453454 0.456847 -0.951521 0.451826 0.450770 -0.942169 0.464438 0.453998 -0.888671 0.473405 0.479538 -0.898541 0.476880 0.471308 -0.937670 0.450468 0.463867 0.450633 0.457780 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 8.9494 0.5370 0.5437 8.9130 0.5413 8.9123 0.5346 0.5353 0.5405 8.9480 0.5380 8.9149 0.5358 8.9313 0.5461 0.5494 8.9023 0.5355 0.5340 8.8968 0.5283 0.5299 8.9392 0.5465 0.5432 8.9515 0.5482 0.5492 8.9422 0.5356 0.5460 8.8887 0.5266 0.5205 8.8985 0.5231 0.5287 8.9377 0.5495 0.5361 0.5494 0.5422 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 -0.9494 0.4630 0.4563 -0.9130 0.4587 -0.9123 0.4654 0.4647 0.4595 -0.9480 0.4620 -0.9149 0.4642 -0.9313 0.4539 0.4506 -0.9023 0.4645 0.4660 -0.8968 0.4717 0.4701 -0.9392 0.4535 0.4568 -0.9515 0.4518 0.4508 -0.9422 0.4644 0.4540 -0.8887 0.4734 0.4795 -0.8985 0.4769 0.4713 -0.9377 0.4505 0.4639 0.4506 0.4578 1.6290 0.8156 0.7873 1.6285 0.7742 1.6349 0.8069 0.8062 0.7736 1.6315 0.8113 1.6326 0.8093 1.6144 0.8164 0.8149 1.6754 0.8116 0.7678 1.6944 0.8028 0.7636 1.6085 0.8157 0.8132 1.5926 0.8187 0.8249 1.6392 0.8148 0.8197 1.7055 0.7608 0.7892 1.6859 0.7918 0.7638 1.6098 0.8223 0.8181 0.8168 0.8143 1.6290 0.8156 0.7873 1.6285 0.7742 1.6349 0.8069 0.8062 0.7736 1.6315 0.8113 1.6326 0.8093 1.6144 0.8164 0.8149 1.6754 0.8116 0.7678 1.6944 0.8028 0.7636 1.6085 0.8157 0.8132 1.5926 0.8187 0.8249 1.6392 0.8148 0.8197 1.7055 0.7608 0.7892 1.6859 0.7918 0.7638 1.6098 0.8223 0.8181 0.8168 0.8143 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 0.1421 0.1450 0.6279 0.6549 0.6468 0.1652 0.7590 0.7750 0.6703 0.1546 0.6626 0.7738 0.1687 0.1422 0.1338 0.6450 0.1308 0.1530 0.1602 0.6625 0.1747 0.1451 0.6922 0.7135 0.1243 0.1005 0.6307 0.7659 0.1275 0.1132 0.1776 0.6237 0.7625 0.6955 0.6897 0.1213 0.1227 0.6890 0.6703 0.1859 0.6432 0.6551 0.1596 0.7596 0.6522 0.6446 0.7610 0.6742 0.7026 0 35 0 38 0 39 0 41 1 9 1 13 2 11 3 4 3 7 3 27 5 6 5 8 5 29 6 19 7 31 9 10 9 33 9 41 10 28 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 16 40 17 22 19 20 19 21 22 23 22 24 23 31 24 28 25 26 25 27 25 39 28 29 28 30 30 37 31 32 31 33 34 35 34 36 37 38 37 40 -0.018847717 -1067.933958914565 1.14038 0.33831 1.47868 0.07563 -0.11083 -0.03520 -0.01002 0.19239 0.18237 1.49030 3.78805 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:.1923,-.5465,-1.7389;1.1146,-1.5942,.9198;2.2748,2.2142,-.7013;-3.2717,-2.9214,-1.629;-2.6993,-3.6398,-1.9168;1.5841,2.0817,3.3091;2.3217,1.6732,2.805;-2.9826,-2.7217,-.7142;1.6395,3.0209,3.1078;.1491,-1.4022,.8777;.0315,-.4983,1.2518;3.1658,1.8484,-.696;3.0897,1.004,-1.1924;2.8646,-1.709,.804;3.1239,-.8749,1.2399;2.966,-1.5091,-.1407;-2.9523,1.455,-1.1276;-3.0607,1.1198,-.2029;-3.6991,2.0399,-1.2872;3.4739,.863,1.7755;3.3861,1.276,.8787;4.3894,1.0064,2.0372;-3.0601,.5229,1.3966;-2.9591,-.4368,1.2563;-2.165,.811,1.6605;-2.2567,-.6615,-2.8146;-2.6051,.0694,-2.2675;-2.6478,-1.4751,-2.428;-.3722,1.1237,1.7052;.2921,1.5104,2.3216;-.2346,1.5538,.8333;-2.4497,-2.19,.8796;-2.6454,-2.7982,1.5996;-1.478,-2.0586,.9008;2.8604,-.6031,-1.8653;1.8851,-.6334,-1.9872;3.2441,-.8074,-2.7237;-.1948,2.0658,-.8783;.0467,1.1849,-1.2344;-.6805,-.6563,-2.1954;-1.1607,2.0873,-1.0041;.0854,-.9199,-.8374; 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 1286.7464839143 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 3.100e-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:.1923,-.5465,-1.7389;1.1146,-1.5942,.9198;2.2748,2.2142,-.7013;-3.2717,-2.9214,-1.629;-2.6993,-3.6398,-1.9168;1.5841,2.0817,3.3091;2.3217,1.6732,2.805;-2.9826,-2.7217,-.7142;1.6395,3.0209,3.1078;.1491,-1.4022,.8777;.0315,-.4983,1.2518;3.1658,1.8484,-.696;3.0897,1.004,-1.1924;2.8646,-1.709,.804;3.1239,-.8749,1.2399;2.966,-1.5091,-.1407;-2.9523,1.455,-1.1276;-3.0607,1.1198,-.2029;-3.6991,2.0399,-1.2872;3.4739,.863,1.7755;3.3861,1.276,.8787;4.3894,1.0064,2.0372;-3.0601,.5229,1.3966;-2.9591,-.4368,1.2563;-2.165,.811,1.6605;-2.2567,-.6615,-2.8146;-2.6051,.0694,-2.2675;-2.6478,-1.4751,-2.428;-.3722,1.1237,1.7052;.2921,1.5104,2.3216;-.2346,1.5538,.8333;-2.4497,-2.19,.8796;-2.6454,-2.7982,1.5996;-1.478,-2.0586,.9008;2.8604,-.6031,-1.8653;1.8851,-.6334,-1.9872;3.2441,-.8074,-2.7237;-.1948,2.0658,-.8783;.0467,1.1849,-1.2344;-.6805,-.6563,-2.1954;-1.1607,2.0873,-1.0041;.0854,-.9199,-.8374; 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 3006 GEPOL Volume 1601.8202 GEPOL Surface-area 1232.0792 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05308480 1286.74648391 -2354.79956871 -4038.65395272 1683.85438401 -0.09148311 -2129.30741093 1061.25432613 2.00640634 70.000001494764 70.000001494764 140.000002989528 -70.150201227161 -6.267059501074 -76.417260728236 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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69.8471 69.9758 70.8214 71.3460 72.1648 72.9335 73.5267 73.7086 74.0647 74.2361 74.4180 74.6001 74.7756 75.0184 75.0387 75.3564 75.4835 75.8272 76.0007 76.4336 686.7159 687.8023 689.1526 691.0292 692.7748 693.3434 693.9003 694.1369 694.9762 695.5751 695.9178 696.1619 696.7948 697.5333 -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 -0.949146 0.463042 0.456282 -0.912695 0.458295 -0.911983 0.465437 0.464582 0.459362 -0.947486 0.461844 -0.914226 0.464017 -0.930966 0.453720 0.450351 -0.902255 0.464456 0.465885 -0.896611 0.471599 0.469995 -0.938735 0.453281 0.456707 -0.951145 0.451662 0.450802 -0.942476 0.464250 0.453892 -0.888759 0.473329 0.479485 -0.898429 0.476680 0.471175 -0.937711 0.450458 0.463762 0.450591 0.457682 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 8.9491 0.5370 0.5437 8.9127 0.5417 8.9120 0.5346 0.5354 0.5406 8.9475 0.5382 8.9142 0.5360 8.9310 0.5463 0.5496 8.9023 0.5355 0.5341 8.8966 0.5284 0.5300 8.9387 0.5467 0.5433 8.9511 0.5483 0.5492 8.9425 0.5358 0.5461 8.8888 0.5267 0.5205 8.8984 0.5233 0.5288 8.9377 0.5495 0.5362 0.5494 0.5423 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 -0.9491 0.4630 0.4563 -0.9127 0.4583 -0.9120 0.4654 0.4646 0.4594 -0.9475 0.4618 -0.9142 0.4640 -0.9310 0.4537 0.4504 -0.9023 0.4645 0.4659 -0.8966 0.4716 0.4700 -0.9387 0.4533 0.4567 -0.9511 0.4517 0.4508 -0.9425 0.4642 0.4539 -0.8888 0.4733 0.4795 -0.8984 0.4767 0.4712 -0.9377 0.4505 0.4638 0.4506 0.4577 1.6292 0.8157 0.7871 1.6289 0.7744 1.6354 0.8068 0.8065 0.7737 1.6322 0.8115 1.6334 0.8096 1.6147 0.8165 0.8150 1.6754 0.8116 0.7679 1.6945 0.8029 0.7636 1.6090 0.8158 0.8133 1.5928 0.8189 0.8252 1.6385 0.8150 0.8198 1.7053 0.7609 0.7893 1.6856 0.7920 0.7639 1.6095 0.8223 0.8181 0.8171 0.8144 1.6292 0.8157 0.7871 1.6289 0.7744 1.6354 0.8068 0.8065 0.7737 1.6322 0.8115 1.6334 0.8096 1.6147 0.8165 0.8150 1.6754 0.8116 0.7679 1.6945 0.8029 0.7636 1.6090 0.8158 0.8133 1.5928 0.8189 0.8252 1.6385 0.8150 0.8198 1.7053 0.7609 0.7893 1.6856 0.7920 0.7639 1.6095 0.8223 0.8181 0.8171 0.8144 -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 0.1416 0.1447 0.6287 0.6552 0.6473 0.1648 0.7595 0.7755 0.6708 0.1545 0.6628 0.7740 0.1688 0.1421 0.1339 0.6455 0.1309 0.1528 0.1600 0.6636 0.1742 0.1445 0.6927 0.7139 0.1240 0.1003 0.6313 0.7660 0.1269 0.1135 0.1771 0.6243 0.7626 0.6959 0.6904 0.1211 0.1221 0.6899 0.6708 0.1852 0.6434 0.6553 0.1596 0.7597 0.6522 0.6453 0.7612 0.6746 0.7027 0 35 0 38 0 39 0 41 1 9 1 13 2 11 3 4 3 7 3 27 5 6 5 8 5 29 6 19 7 31 9 10 9 33 9 41 10 28 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 16 40 17 22 19 20 19 21 22 23 22 24 23 31 24 28 25 26 25 27 25 39 28 29 28 30 30 37 31 32 31 33 34 35 34 36 37 38 37 40 -0.018843512 -1067.934089626518 1.17169 0.34035 1.51204 0.07795 -0.11054 -0.03258 -0.01417 0.19296 0.17879 1.52292 3.87095 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:.1941,-.5377,-1.7421;1.1124,-1.5961,.9176;2.279,2.2134,-.7059;-3.2708,-2.9246,-1.6229;-2.6873,-3.6323,-1.9093;1.5834,2.0852,3.3088;2.3195,1.6716,2.8074;-2.9841,-2.7241,-.7085;1.6465,3.0227,3.1023;.1482,-1.401,.8727;.0332,-.4979,1.249;3.1701,1.8499,-.6947;3.0959,1.0067,-1.1914;2.8644,-1.7178,.8034;3.1207,-.8828,1.2389;2.9651,-1.5145,-.1407;-2.9561,1.4568,-1.1298;-3.0638,1.1198,-.2063;-3.703,2.0422,-1.2865;3.4682,.8572,1.7769;3.3824,1.2721,.8813;4.3836,.9988,2.0392;-3.0634,.5213,1.3953;-2.9593,-.4381,1.2547;-2.1691,.8099,1.6593;-2.2582,-.6657,-2.8142;-2.6072,.0666,-2.2711;-2.6476,-1.4765,-2.4238;-.3718,1.1255,1.7056;.2934,1.5135,2.32;-.2371,1.5582,.8346;-2.448,-2.1938,.8831;-2.6402,-2.8018,1.604;-1.4766,-2.0605,.9014;2.8642,-.604,-1.8666;1.8898,-.6331,-1.9906;3.2501,-.81,-2.7234;-.2015,2.073,-.8766;.0432,1.194,-1.2339;-.678,-.6516,-2.1977;-1.1665,2.091,-1.0014;.0878,-.9114,-.8408; 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 1286.2000820550 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 3.110e-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:.1941,-.5377,-1.7421;1.1124,-1.5961,.9176;2.279,2.2134,-.7059;-3.2708,-2.9246,-1.6229;-2.6873,-3.6323,-1.9093;1.5834,2.0852,3.3088;2.3195,1.6716,2.8074;-2.9841,-2.7241,-.7085;1.6465,3.0227,3.1023;.1482,-1.401,.8727;.0332,-.4979,1.249;3.1701,1.8499,-.6947;3.0959,1.0067,-1.1914;2.8644,-1.7178,.8034;3.1207,-.8828,1.2389;2.9651,-1.5145,-.1407;-2.9561,1.4568,-1.1298;-3.0638,1.1198,-.2063;-3.703,2.0422,-1.2865;3.4682,.8572,1.7769;3.3824,1.2721,.8813;4.3836,.9988,2.0392;-3.0634,.5213,1.3953;-2.9593,-.4381,1.2547;-2.1691,.8099,1.6593;-2.2582,-.6657,-2.8142;-2.6072,.0666,-2.2711;-2.6476,-1.4765,-2.4238;-.3718,1.1255,1.7056;.2934,1.5135,2.32;-.2371,1.5582,.8346;-2.448,-2.1938,.8831;-2.6402,-2.8018,1.604;-1.4766,-2.0605,.9014;2.8642,-.604,-1.8666;1.8898,-.6331,-1.9906;3.2501,-.81,-2.7234;-.2015,2.073,-.8766;.0432,1.194,-1.2339;-.678,-.6516,-2.1977;-1.1665,2.091,-1.0014;.0878,-.9114,-.8408; 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 1602.0988 GEPOL Surface-area 1232.8369 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05290428 1286.20008205 -2354.25298633 -4037.53579564 1683.28280930 -0.09169230 -2129.34158874 1061.28868446 2.00637359 69.999995408347 69.999995408347 139.999990816694 -70.153531106777 -6.266934790689 -76.420465897466 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 8.9488 0.5370 0.5435 8.9132 0.5416 8.9119 0.5345 0.5353 0.5406 8.9470 0.5381 8.9140 0.5361 8.9306 0.5464 0.5499 8.9021 0.5356 0.5341 8.8965 0.5284 0.5300 8.9384 0.5468 0.5435 8.9511 0.5483 0.5491 8.9426 0.5359 0.5462 8.8889 0.5267 0.5206 8.8984 0.5236 0.5289 8.9381 0.5495 0.5363 0.5494 0.5424 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 -0.9488 0.4630 0.4565 -0.9132 0.4584 -0.9119 0.4655 0.4647 0.4594 -0.9470 0.4619 -0.9140 0.4639 -0.9306 0.4536 0.4501 -0.9021 0.4644 0.4659 -0.8965 0.4716 0.4700 -0.9384 0.4532 0.4565 -0.9511 0.4517 0.4509 -0.9426 0.4641 0.4538 -0.8889 0.4733 0.4794 -0.8984 0.4764 0.4711 -0.9381 0.4505 0.4637 0.4506 0.4576 1.6295 0.8157 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0.1311 0.1527 0.1597 0.6646 0.1736 0.1438 0.6932 0.7144 0.1236 0.1001 0.6320 0.7661 0.1262 0.1137 0.1764 0.6250 0.7626 0.6962 0.6913 0.1209 0.1214 0.6906 0.6712 0.1842 0.6435 0.6557 0.1593 0.7597 0.6521 0.6461 0.7613 0.6750 0.7026 0 35 0 38 0 39 0 41 1 9 1 13 2 11 3 4 3 7 3 27 5 6 5 8 5 29 6 19 7 31 9 10 9 33 9 41 10 28 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 16 40 17 22 19 20 19 21 22 23 22 24 23 31 24 28 25 26 25 27 25 39 28 29 28 30 30 37 31 32 31 33 34 35 34 36 37 38 37 40 -0.018825416 -1067.934147175582 1.19604 0.34363 1.53967 0.08455 -0.11029 -0.02574 -0.01591 0.19462 0.17871 1.55022 3.94034 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:.1967,-.5267,-1.7454;1.1095,-1.5972,.9134;2.2852,2.2143,-.7084;-3.2678,-2.9269,-1.616;-2.68,-3.631,-1.9021;1.5837,2.0886,3.3083;2.3183,1.6738,2.8059;-2.9803,-2.7263,-.702;1.6495,3.0255,3.0992;.1464,-1.3985,.8668;.034,-.4961,1.2451;3.1762,1.8507,-.6944;3.1016,1.0084,-1.1915;2.8624,-1.7273,.8024;3.1205,-.8926,1.2372;2.9657,-1.5235,-.1414;-2.961,1.4593,-1.132;-3.0684,1.1219,-.2091;-3.7083,2.0447,-1.2873;3.4624,.8494,1.7781;3.3796,1.266,.8834;4.3774,.9895,2.0421;-3.0674,.5188,1.3936;-2.9614,-.4405,1.2548;-2.1739,.8082,1.6586;-2.2594,-.6677,-2.8151;-2.6101,.0629,-2.2716;-2.6452,-1.4795,-2.4238;-.3726,1.1278,1.7064;.2927,1.5163,2.3204;-.2381,1.5614,.8359;-2.4457,-2.1976,.8888;-2.6361,-2.8057,1.6099;-1.4747,-2.0621,.9061;2.8697,-.6067,-1.8676;1.8958,-.6311,-1.9937;3.2568,-.813,-2.7238;-.2091,2.0823,-.8743;.0386,1.2053,-1.2338;-.6746,-.6451,-2.2005;-1.174,2.098,-.9998;.0914,-.9038,-.8455; 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 1285.4856926883 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 3.123e-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:.1967,-.5267,-1.7454;1.1095,-1.5972,.9134;2.2852,2.2143,-.7084;-3.2678,-2.9269,-1.616;-2.68,-3.631,-1.9021;1.5837,2.0886,3.3083;2.3183,1.6738,2.8059;-2.9803,-2.7263,-.702;1.6495,3.0255,3.0992;.1464,-1.3985,.8668;.034,-.4961,1.2451;3.1762,1.8507,-.6944;3.1016,1.0084,-1.1915;2.8624,-1.7273,.8024;3.1205,-.8926,1.2372;2.9657,-1.5235,-.1414;-2.961,1.4593,-1.132;-3.0684,1.1219,-.2091;-3.7083,2.0447,-1.2873;3.4624,.8494,1.7781;3.3796,1.266,.8834;4.3774,.9895,2.0421;-3.0674,.5188,1.3936;-2.9614,-.4405,1.2548;-2.1739,.8082,1.6586;-2.2594,-.6677,-2.8151;-2.6101,.0629,-2.2716;-2.6452,-1.4795,-2.4238;-.3726,1.1278,1.7064;.2927,1.5163,2.3204;-.2381,1.5614,.8359;-2.4457,-2.1976,.8888;-2.6361,-2.8057,1.6099;-1.4747,-2.0621,.9061;2.8697,-.6067,-1.8676;1.8958,-.6311,-1.9937;3.2568,-.813,-2.7238;-.2091,2.0823,-.8743;.0386,1.2053,-1.2338;-.6746,-.6451,-2.2005;-1.174,2.098,-.9998;.0914,-.9038,-.8455; 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 1602.5818 GEPOL Surface-area 1233.7704 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05266869 1285.48569269 -2353.53836137 -4036.09622401 1682.55786263 -0.09190383 -2129.33634762 1061.28367893 2.00637812 69.999991854084 69.999991854084 139.999983708168 -70.153163586507 -6.266599640367 -76.419763226874 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 8.9485 0.5370 0.5435 8.9131 0.5419 8.9118 0.5346 0.5355 0.5407 8.9465 0.5381 8.9133 0.5364 8.9303 0.5465 0.5500 8.9020 0.5357 0.5341 8.8962 0.5286 0.5300 8.9381 0.5469 0.5437 8.9506 0.5486 0.5493 8.9426 0.5361 0.5464 8.8890 0.5267 0.5206 8.8982 0.5239 0.5290 8.9380 0.5496 0.5366 0.5495 0.5425 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 -0.9485 0.4630 0.4565 -0.9131 0.4581 -0.9118 0.4654 0.4645 0.4593 -0.9465 0.4619 -0.9133 0.4636 -0.9303 0.4535 0.4500 -0.9020 0.4643 0.4659 -0.8962 0.4714 0.4700 -0.9381 0.4531 0.4563 -0.9506 0.4514 0.4507 -0.9426 0.4639 0.4536 -0.8890 0.4733 0.4794 -0.8982 0.4761 0.4710 -0.9380 0.4504 0.4634 0.4505 0.4575 1.6299 0.8156 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0.1316 0.1526 0.1595 0.6656 0.1732 0.1431 0.6935 0.7149 0.1233 0.6328 0.7661 0.1256 0.1138 0.1757 0.6257 0.7627 0.6965 0.6921 0.1207 0.1207 0.6915 0.6717 0.1833 0.6439 0.6561 0.1593 0.7598 0.6518 0.6470 0.7614 0.6755 0.7028 0 35 0 38 0 39 0 41 1 9 1 13 2 11 3 4 3 7 3 27 5 6 5 8 5 29 6 19 7 31 9 10 9 33 9 41 10 28 11 12 11 20 12 34 13 14 13 15 14 19 16 17 16 18 16 26 16 40 17 22 19 20 19 21 22 23 22 24 23 31 24 28 25 26 25 27 25 39 28 29 28 30 30 37 31 32 31 33 34 35 34 36 37 38 37 40 -0.018798745 -1067.934152872461 1.21746 0.34929 1.56675 0.08140 -0.11063 -0.02923 -0.01772 0.19708 0.17936 1.57726 4.00907 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:.2055,-.493,-1.7563;1.102,-1.6011,.9007;2.3018,2.2146,-.7172;-3.2555,-2.9376,-1.5966;-2.6494,-3.629,-1.8791;1.5832,2.1012,3.3056;2.3133,1.6718,2.8081;-2.974,-2.733,-.6808;1.6633,3.0345,3.0833;.1421,-1.391,.8469;.0353,-.4917,1.2335;3.1938,1.853,-.6929;3.1236,1.0126,-1.1922;2.8587,-1.7569,.7981;3.1128,-.9215,1.2337;2.9653,-1.5497,-.1445;-2.9765,1.4664,-1.1379;-3.0836,1.1228,-.2183;-3.7252,2.0516,-1.2877;3.4448,.8255,1.7813;3.3712,1.2481,.8895;4.3593,.9601,2.0508;-3.0794,.5113,1.39;-2.9683,-.4479,1.2553;-2.1883,.8042,1.6566;-2.2621,-.6758,-2.8171;-2.6152,.0593,-2.2825;-2.6443,-1.4837,-2.415;-.375,1.1331,1.7078;.2898,1.5254,2.32;-.2496,1.5753,.8404;-2.4388,-2.2084,.9072;-2.6214,-2.817,1.6302;-1.4683,-2.0659,.9184;2.8875,-.6132,-1.8714;1.9149,-.6299,-2.002;3.2772,-.8219,-2.7258;-.2313,2.1117,-.8677;.0262,1.2403,-1.2329;-.6629,-.6244,-2.2109;-1.1966,2.1188,-.9936;.1007,-.8745,-.8585; 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 1283.2083531889 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 3.167e-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:.2055,-.493,-1.7563;1.102,-1.6011,.9007;2.3018,2.2146,-.7172;-3.2555,-2.9376,-1.5966;-2.6494,-3.629,-1.8791;1.5832,2.1012,3.3056;2.3133,1.6718,2.8081;-2.974,-2.733,-.6808;1.6633,3.0345,3.0833;.1421,-1.391,.8469;.0353,-.4917,1.2335;3.1938,1.853,-.6929;3.1236,1.0126,-1.1922;2.8587,-1.7569,.7981;3.1128,-.9215,1.2337;2.9653,-1.5497,-.1445;-2.9765,1.4664,-1.1379;-3.0836,1.1228,-.2183;-3.7252,2.0516,-1.2877;3.4448,.8255,1.7813;3.3712,1.2481,.8895;4.3593,.9601,2.0508;-3.0794,.5113,1.39;-2.9683,-.4479,1.2553;-2.1883,.8042,1.6566;-2.2621,-.6758,-2.8171;-2.6152,.0593,-2.2825;-2.6443,-1.4837,-2.415;-.375,1.1331,1.7078;.2898,1.5254,2.32;-.2496,1.5753,.8404;-2.4388,-2.2084,.9072;-2.6214,-2.817,1.6302;-1.4683,-2.0659,.9184;2.8875,-.6132,-1.8714;1.9149,-.6299,-2.002;3.2772,-.8219,-2.7258;-.2313,2.1117,-.8677;.0262,1.2403,-1.2329;-.6629,-.6244,-2.2109;-1.1966,2.1188,-.9936;.1007,-.8745,-.8585; 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 3015 GEPOL Volume 1604.4011 GEPOL Surface-area 1236.8870 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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0.6464 0.1334 0.1527 0.1589 0.6682 0.1716 0.1411 0.6944 0.7163 0.1223 0.6355 0.7663 0.1232 0.1143 0.1733 0.6281 0.7627 0.6974 0.6946 0.1200 0.1186 0.6941 0.6731 0.1799 0.6449 0.6571 0.1589 0.7598 0.6507 0.6499 0.7616 0.6770 0.7029 0 35 0 38 0 39 0 41 1 9 1 13 2 11 3 4 3 7 3 27 5 6 5 8 5 29 6 19 7 31 9 10 9 33 9 41 10 28 11 12 11 20 12 34 13 14 13 15 14 19 16 17 16 18 16 26 16 40 17 22 19 20 19 21 22 23 22 24 23 31 24 28 25 26 25 27 25 39 28 29 28 30 30 37 31 32 31 33 34 35 34 36 37 38 37 40 -0.018717539 -1067.934261329647 1.26147 0.36758 1.62905 0.07951 -0.11203 -0.03253 -0.01162 0.20541 0.19379 1.64086 4.17074 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:.2099,-.4728,-1.7623;1.0965,-1.6037,.8949;2.3087,2.2135,-.7212;-3.2448,-2.9429,-1.5876;-2.6329,-3.6304,-1.8687;1.5834,2.108,3.3033;2.3091,1.6687,2.8077;-2.9682,-2.7359,-.6702;1.669,3.039,3.0733;.1388,-1.3844,.8345;.0352,-.4874,1.2273;3.2003,1.8506,-.692;3.1333,1.0109,-1.193;2.8536,-1.7698,.7956;3.1077,-.9351,1.2326;2.9652,-1.5641,-.1466;-2.9845,1.4689,-1.1397;-3.0908,1.122,-.2213;-3.7338,2.054,-1.2869;3.4362,.813,1.782;3.3702,1.2389,.8915;4.35,.942,2.0571;-3.0851,.5075,1.3891;-2.9717,-.4517,1.2574;-2.1956,.8039,1.6565;-2.2632,-.6772,-2.8181;-2.6197,.0571,-2.285;-2.6378,-1.4869,-2.4112;-.3778,1.1357,1.7082;.2865,1.5292,2.3201;-.2574,1.5818,.8422;-2.4365,-2.2124,.9182;-2.6118,-2.822,1.6422;-1.4664,-2.0637,.9237;2.8956,-.6181,-1.8727;1.9236,-.6237,-2.008;3.2867,-.8277,-2.7263;-.2417,2.1271,-.8636;.0228,1.2602,-1.2344;-.657,-.6143,-2.2161;-1.2075,2.127,-.9897;.1086,-.8598,-.8661; 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 1282.3937779120 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 3.187e-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:.2099,-.4728,-1.7623;1.0965,-1.6037,.8949;2.3087,2.2135,-.7212;-3.2448,-2.9429,-1.5876;-2.6329,-3.6304,-1.8687;1.5834,2.108,3.3033;2.3091,1.6687,2.8077;-2.9682,-2.7359,-.6702;1.669,3.039,3.0733;.1388,-1.3844,.8345;.0352,-.4874,1.2273;3.2003,1.8506,-.692;3.1333,1.0109,-1.193;2.8536,-1.7698,.7956;3.1077,-.9351,1.2326;2.9652,-1.5641,-.1466;-2.9845,1.4689,-1.1397;-3.0908,1.122,-.2213;-3.7338,2.054,-1.2869;3.4362,.813,1.782;3.3702,1.2389,.8915;4.35,.942,2.0571;-3.0851,.5075,1.3891;-2.9717,-.4517,1.2574;-2.1956,.8039,1.6565;-2.2632,-.6772,-2.8181;-2.6197,.0571,-2.285;-2.6378,-1.4869,-2.4112;-.3778,1.1357,1.7082;.2865,1.5292,2.3201;-.2574,1.5818,.8422;-2.4365,-2.2124,.9182;-2.6118,-2.822,1.6422;-1.4664,-2.0637,.9237;2.8956,-.6181,-1.8727;1.9236,-.6237,-2.008;3.2867,-.8277,-2.7263;-.2417,2.1271,-.8636;.0228,1.2602,-1.2344;-.657,-.6143,-2.2161;-1.2075,2.127,-.9897;.1086,-.8598,-.8661; 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 3011 GEPOL Volume 1605.0990 GEPOL Surface-area 1238.0803 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05185709 1282.39377791 -2350.44563500 -4029.91904683 1679.47341183 -0.09233282 -2129.31937138 1061.26751429 2.00639268 69.999970944433 69.999970944433 139.999941888866 -70.149838356211 -6.264934628853 -76.414772985064 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 8.9468 0.5369 0.5428 8.9138 0.5424 8.9116 0.5348 0.5356 0.5410 8.9438 0.5377 8.9116 0.5372 8.9290 0.5465 0.5506 8.9011 0.5361 0.5341 8.8949 0.5294 0.5298 8.9368 0.5470 0.5447 8.9493 0.5494 0.5500 8.9426 0.5369 0.5471 8.8899 0.5269 0.5211 8.8973 0.5254 0.5291 8.9383 0.5499 0.5379 0.5500 0.5428 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 -0.9468 0.4631 0.4572 -0.9138 0.4576 -0.9116 0.4652 0.4644 0.4590 -0.9438 0.4623 -0.9116 0.4628 -0.9290 0.4535 0.4494 -0.9011 0.4639 0.4659 -0.8949 0.4706 0.4702 -0.9368 0.4530 0.4553 -0.9493 0.4506 0.4500 -0.9426 0.4631 0.4529 -0.8899 0.4731 0.4789 -0.8973 0.4746 0.4709 -0.9383 0.4501 0.4621 0.4500 0.4572 1.6317 0.8154 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0.1346 0.1531 0.1589 0.6689 0.1710 0.1406 0.6945 0.7168 0.1221 0.6363 0.7663 0.1223 0.1145 0.1724 0.6289 0.7627 0.6974 0.6954 0.1200 0.1178 0.6952 0.6736 0.1784 0.6456 0.6573 0.1590 0.7598 0.6499 0.6510 0.7617 0.6774 0.7030 0 35 0 38 0 39 0 41 1 9 1 13 2 11 3 4 3 7 3 27 5 6 5 8 5 29 6 19 7 31 9 10 9 33 9 41 10 28 11 12 11 20 12 34 13 14 13 15 14 19 16 17 16 18 16 26 16 40 17 22 19 20 19 21 22 23 22 24 23 31 24 28 25 26 25 27 25 39 28 29 28 30 30 37 31 32 31 33 34 35 34 36 37 38 37 40 -0.018685329 -1067.934297806181 1.29350 0.37762 1.67113 0.06266 -0.11380 -0.05114 -0.00684 0.20964 0.20281 1.68416 4.28081 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:.2165,-.4478,-1.7697;1.0883,-1.6047,.8859;2.315,2.2098,-.7231;-3.2249,-2.9492,-1.578;-2.6113,-3.6352,-1.8583;1.5846,2.1145,3.2988;2.3043,1.6654,2.8037;-2.9545,-2.7402,-.6588;1.6724,3.0427,3.061;.1337,-1.3735,.8172;.0333,-.4797,1.2185;3.2051,1.8432,-.6903;3.1411,1.0044,-1.1939;2.8439,-1.7827,.7926;3.0982,-.9492,1.2315;2.9613,-1.5806,-.1494;-2.9929,1.4686,-1.1391;-3.098,1.1189,-.2217;-3.7424,2.0538,-1.2847;3.4265,.7968,1.782;3.3699,1.2272,.893;4.3392,.9178,2.0649;-3.0908,.5037,1.3897;-2.9761,-.456,1.2631;-2.2031,.8045,1.6579;-2.2625,-.6779,-2.8181;-2.623,.0559,-2.2867;-2.6278,-1.4895,-2.405;-.383,1.1391,1.7074;.2801,1.5334,2.3195;-.2674,1.5886,.8426;-2.4341,-2.2143,.9321;-2.5985,-2.8259,1.6572;-1.4647,-2.0564,.9294;2.9044,-.6237,-1.8746;1.9331,-.6208,-2.0133;3.2955,-.8343,-2.728;-.2529,2.1443,-.859;.0203,1.2828,-1.2361;-.6481,-.5969,-2.2244;-1.2191,2.1347,-.9854;.1157,-.8364,-.8739; 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 1282.1269250166 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 3.202e-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:.2165,-.4478,-1.7697;1.0883,-1.6047,.8859;2.315,2.2098,-.7231;-3.2249,-2.9492,-1.578;-2.6113,-3.6352,-1.8583;1.5846,2.1145,3.2988;2.3043,1.6654,2.8037;-2.9545,-2.7402,-.6588;1.6724,3.0427,3.061;.1337,-1.3735,.8172;.0333,-.4797,1.2185;3.2051,1.8432,-.6903;3.1411,1.0044,-1.1939;2.8439,-1.7827,.7926;3.0982,-.9492,1.2315;2.9613,-1.5806,-.1494;-2.9929,1.4686,-1.1391;-3.098,1.1189,-.2217;-3.7424,2.0538,-1.2847;3.4265,.7968,1.782;3.3699,1.2272,.893;4.3392,.9178,2.0649;-3.0908,.5037,1.3897;-2.9761,-.456,1.2631;-2.2031,.8045,1.6579;-2.2625,-.6779,-2.8181;-2.623,.0559,-2.2867;-2.6278,-1.4895,-2.405;-.383,1.1391,1.7074;.2801,1.5334,2.3195;-.2674,1.5886,.8426;-2.4341,-2.2143,.9321;-2.5985,-2.8259,1.6572;-1.4647,-2.0564,.9294;2.9044,-.6237,-1.8746;1.9331,-.6208,-2.0133;3.2955,-.8343,-2.728;-.2529,2.1443,-.859;.0203,1.2828,-1.2361;-.6481,-.5969,-2.2244;-1.2191,2.1347,-.9854;.1157,-.8364,-.8739; 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 3013 GEPOL Volume 1605.3118 GEPOL Surface-area 1238.5346 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05179205 1282.12692502 -2350.17871707 -4029.39973093 1679.22101386 -0.09229799 -2129.31197142 1061.26017937 2.00639957 69.999964848556 69.999964848556 139.999929697111 -70.149049000746 -6.264759818273 -76.413808819019 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 8.9466 0.5365 0.5425 8.9140 0.5424 8.9118 0.5349 0.5356 0.5410 8.9431 0.5372 8.9115 0.5373 8.9289 0.5463 0.5506 8.9010 0.5362 0.5341 8.8948 0.5294 0.5298 8.9368 0.5469 0.5449 8.9493 0.5497 0.5502 8.9423 0.5371 0.5471 8.8904 0.5270 0.5213 8.8970 0.5258 0.5291 8.9385 0.5498 0.5384 0.5503 0.5427 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 -0.9466 0.4635 0.4575 -0.9140 0.4576 -0.9118 0.4651 0.4644 0.4590 -0.9431 0.4628 -0.9115 0.4627 -0.9289 0.4537 0.4494 -0.9010 0.4638 0.4659 -0.8948 0.4706 0.4702 -0.9368 0.4531 0.4551 -0.9493 0.4503 0.4498 -0.9423 0.4629 0.4529 -0.8904 0.4730 0.4787 -0.8970 0.4742 0.4709 -0.9385 0.4502 0.4616 0.4497 0.4573 1.6321 0.8150 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0.1360 0.6454 0.1361 0.1541 0.1591 0.6687 0.1707 0.1407 0.6940 0.7174 0.1223 0.6367 0.7663 0.1217 0.1148 0.1721 0.6291 0.7626 0.6972 0.6959 0.1202 0.1174 0.6959 0.6738 0.1769 0.6466 0.6569 0.1594 0.7599 0.6486 0.6518 0.7617 0.6776 0.7030 0 35 0 38 0 39 0 41 1 9 1 13 2 11 3 4 3 7 3 27 5 6 5 8 5 29 6 19 7 31 9 10 9 33 9 41 10 28 11 12 11 20 12 34 13 14 13 15 14 19 16 17 16 18 16 26 16 40 17 22 19 20 19 21 22 23 22 24 23 31 24 28 25 26 25 27 25 39 28 29 28 30 30 37 31 32 31 33 34 35 34 36 37 38 37 40 -0.018669051 -1067.934333955011 1.32047 0.39007 1.71054 0.04332 -0.11773 -0.07441 0.00250 0.21465 0.21715 1.72588 4.38683 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:.2223,-.4275,-1.7756;1.0794,-1.5983,.8767;2.317,2.2005,-.72;-3.1986,-2.9522,-1.5734;-2.5887,-3.6414,-1.8527;1.5851,2.1168,3.2932;2.3008,1.6608,2.7996;-2.9353,-2.7438,-.6523;1.6723,3.0432,3.0496;.127,-1.3598,.8012;.0265,-.4691,1.2097;3.205,1.8295,-.6874;3.142,.9915,-1.1932;2.8302,-1.7887,.7909;3.0862,-.9557,1.2304;2.952,-1.5915,-.1512;-2.9963,1.4626,-1.1335;-3.1012,1.1131,-.2158;-3.7458,2.0475,-1.2804;3.4198,.7828,1.7813;3.368,1.2149,.8926;4.3315,.8975,2.0689;-3.0937,.5027,1.3946;-2.9794,-.4575,1.2711;-2.2064,.8061,1.6614;-2.2589,-.6753,-2.817;-2.6216,.0556,-2.2828;-2.6153,-1.4899,-2.4019;-.3895,1.1435,1.7043;.2734,1.5363,2.3166;-.2768,1.5955,.8403;-2.4318,-2.2107,.9429;-2.586,-2.8245,1.6681;-1.4634,-2.0455,.9327;2.9081,-.6289,-1.8771;1.9369,-.6179,-2.0172;3.2977,-.8383,-2.7316;-.2599,2.1553,-.8564;.0186,1.2973,-1.2375;-.6411,-.5821,-2.2302;-1.2259,2.1388,-.9827;.1235,-.8183,-.8797; 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 1283.1307950750 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 3.197e-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:.2223,-.4275,-1.7756;1.0794,-1.5983,.8767;2.317,2.2005,-.72;-3.1986,-2.9522,-1.5734;-2.5887,-3.6414,-1.8527;1.5851,2.1168,3.2932;2.3008,1.6608,2.7996;-2.9353,-2.7438,-.6523;1.6723,3.0432,3.0496;.127,-1.3598,.8012;.0265,-.4691,1.2097;3.205,1.8295,-.6874;3.142,.9915,-1.1932;2.8302,-1.7887,.7909;3.0862,-.9557,1.2304;2.952,-1.5915,-.1512;-2.9963,1.4626,-1.1335;-3.1012,1.1131,-.2158;-3.7458,2.0475,-1.2804;3.4198,.7828,1.7813;3.368,1.2149,.8926;4.3315,.8975,2.0689;-3.0937,.5027,1.3946;-2.9794,-.4575,1.2711;-2.2064,.8061,1.6614;-2.2589,-.6753,-2.817;-2.6216,.0556,-2.2828;-2.6153,-1.4899,-2.4019;-.3895,1.1435,1.7043;.2734,1.5363,2.3166;-.2768,1.5955,.8403;-2.4318,-2.2107,.9429;-2.586,-2.8245,1.6681;-1.4634,-2.0455,.9327;2.9081,-.6289,-1.8771;1.9369,-.6179,-2.0172;3.2977,-.8383,-2.7316;-.2599,2.1553,-.8564;.0186,1.2973,-1.2375;-.6411,-.5821,-2.2302;-1.2259,2.1388,-.9827;.1235,-.8183,-.8797; 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 3006 GEPOL Volume 1604.4292 GEPOL Surface-area 1237.3906 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05205779 1283.13079507 -2351.18285287 -4031.40670250 1680.22384963 -0.09220379 -2129.31890071 1061.26684291 2.00639351 69.999964832873 69.999964832873 139.999929665746 -70.150422359758 -6.265277757447 -76.415700117206 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 8.9470 0.5361 0.5422 8.9141 0.5422 8.9121 0.5350 0.5357 0.5410 8.9431 0.5366 8.9119 0.5370 8.9290 0.5460 0.5505 8.9011 0.5361 0.5342 8.8951 0.5291 0.5297 8.9372 0.5466 0.5447 8.9497 0.5497 0.5502 8.9420 0.5371 0.5468 8.8909 0.5271 0.5213 8.8970 0.5258 0.5290 8.9387 0.5496 0.5387 0.5505 0.5422 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 -0.9470 0.4639 0.4578 -0.9141 0.4578 -0.9121 0.4650 0.4643 0.4590 -0.9431 0.4634 -0.9119 0.4630 -0.9290 0.4540 0.4495 -0.9011 0.4639 0.4658 -0.8951 0.4709 0.4703 -0.9372 0.4534 0.4553 -0.9497 0.4503 0.4498 -0.9420 0.4629 0.4532 -0.8909 0.4729 0.4787 -0.8970 0.4742 0.4710 -0.9387 0.4504 0.4613 0.4495 0.4578 1.6320 0.8147 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0.1377 0.1557 0.1598 0.6673 0.1714 0.1419 0.6927 0.7178 0.1234 0.6360 0.7663 0.1220 0.1149 0.1728 0.6281 0.7625 0.6966 0.6954 0.1207 0.1176 0.6957 0.6738 0.1766 0.6473 0.6558 0.1604 0.7600 0.6472 0.6514 0.7617 0.6769 0.7031 0 35 0 38 0 39 0 41 1 9 1 13 2 11 3 4 3 7 3 27 5 6 5 8 5 29 6 19 7 31 9 10 9 33 9 41 10 28 11 12 11 20 12 34 13 14 13 15 14 19 16 17 16 18 16 26 16 40 17 22 19 20 19 21 22 23 22 24 23 31 24 28 25 26 25 27 25 39 28 29 28 30 30 37 31 32 31 33 34 35 34 36 37 38 37 40 -0.018695350 -1067.934362584014 1.33269 0.39942 1.73211 0.02007 -0.12196 -0.10189 0.01076 0.21872 0.22948 1.75021 4.44868 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:.2274,-.4102,-1.7812;1.0711,-1.5932,.8691;2.3203,2.191,-.7192;-3.1779,-2.9563,-1.5684;-2.5627,-3.6423,-1.8449;1.5846,2.1194,3.2894;2.2975,1.6576,2.7974;-2.9209,-2.747,-.6461;1.6751,3.0441,3.0395;.1208,-1.3482,.7875;.0219,-.459,1.2003;3.2077,1.8193,-.684;3.1462,.9824,-1.1919;2.8184,-1.7966,.79;3.0773,-.964,1.2287;2.9449,-1.6013,-.1519;-3.0004,1.4574,-1.1294;-3.1048,1.1092,-.211;-3.7503,2.0416,-1.2768;3.412,.7691,1.7822;3.3637,1.2021,.8936;4.3236,.8791,2.0721;-3.0973,.5019,1.3991;-2.9814,-.4585,1.2783;-2.2103,.8071,1.6644;-2.256,-.6748,-2.8167;-2.62,.0544,-2.2812;-2.6054,-1.4907,-2.3989;-.3945,1.1492,1.7019;.2695,1.5403,2.3136;-.2826,1.6032,.8386;-2.4289,-2.2095,.9514;-2.5753,-2.8245,1.6773;-1.4613,-2.0382,.9363;2.9113,-.6333,-1.8805;1.9403,-.6175,-2.0215;3.3007,-.8411,-2.7355;-.2691,2.1664,-.8545;.0147,1.3115,-1.2389;-.6345,-.5689,-2.2367;-1.2348,2.1442,-.9802;.1269,-.8,-.8848; 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 1283.6239755818 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 3.195e-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:.2274,-.4102,-1.7812;1.0711,-1.5932,.8691;2.3203,2.191,-.7192;-3.1779,-2.9563,-1.5684;-2.5627,-3.6423,-1.8449;1.5846,2.1194,3.2894;2.2975,1.6576,2.7974;-2.9209,-2.747,-.6461;1.6751,3.0441,3.0395;.1208,-1.3482,.7875;.0219,-.459,1.2003;3.2077,1.8193,-.684;3.1462,.9824,-1.1919;2.8184,-1.7966,.79;3.0773,-.964,1.2287;2.9449,-1.6013,-.1519;-3.0004,1.4574,-1.1294;-3.1048,1.1092,-.211;-3.7503,2.0416,-1.2768;3.412,.7691,1.7822;3.3637,1.2021,.8936;4.3236,.8791,2.0721;-3.0973,.5019,1.3991;-2.9814,-.4585,1.2783;-2.2103,.8071,1.6644;-2.256,-.6748,-2.8167;-2.62,.0544,-2.2812;-2.6054,-1.4907,-2.3989;-.3945,1.1492,1.7019;.2695,1.5403,2.3136;-.2826,1.6032,.8386;-2.4289,-2.2095,.9514;-2.5753,-2.8245,1.6773;-1.4613,-2.0382,.9363;2.9113,-.6333,-1.8805;1.9403,-.6175,-2.0215;3.3007,-.8411,-2.7355;-.2691,2.1664,-.8545;.0147,1.3115,-1.2389;-.6345,-.5689,-2.2367;-1.2348,2.1442,-.9802;.1269,-.8,-.8848; 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 3010 GEPOL Volume 1604.1259 GEPOL Surface-area 1236.9390 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05216848 1283.62397558 -2351.67614406 -4032.38047436 1680.70433030 -0.09233727 -2129.32369565 1061.27152717 2.00638917 69.999962885796 69.999962885796 139.999925771591 -70.150970521158 -6.265502185332 -76.416472706490 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 8.9471 0.5359 0.5420 8.9143 0.5421 8.9122 0.5350 0.5357 0.5410 8.9430 0.5362 8.9119 0.5370 8.9289 0.5457 0.5506 8.9012 0.5361 0.5342 8.8952 0.5290 0.5297 8.9372 0.5466 0.5446 8.9498 0.5497 0.5503 8.9421 0.5371 0.5467 8.8912 0.5273 0.5214 8.8971 0.5259 0.5291 8.9388 0.5495 0.5390 0.5505 0.5420 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 -0.9471 0.4641 0.4580 -0.9143 0.4579 -0.9122 0.4650 0.4643 0.4590 -0.9430 0.4638 -0.9119 0.4630 -0.9289 0.4543 0.4494 -0.9012 0.4639 0.4658 -0.8952 0.4710 0.4703 -0.9372 0.4534 0.4554 -0.9498 0.4503 0.4497 -0.9421 0.4629 0.4533 -0.8912 0.4727 0.4786 -0.8971 0.4741 0.4709 -0.9388 0.4505 0.4610 0.4495 0.4580 1.6323 0.8144 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0.1388 0.1567 0.1602 0.6668 0.1717 0.1424 0.6919 0.7184 0.1241 0.6357 0.7663 0.1220 0.1151 0.1731 0.6275 0.7625 0.6964 0.6954 0.1209 0.1176 0.6958 0.6740 0.1761 0.6475 0.6552 0.1609 0.7601 0.6462 0.6514 0.7617 0.6767 0.7031 0 35 0 38 0 39 0 41 1 9 1 13 2 11 3 4 3 7 3 27 5 6 5 8 5 29 6 19 7 31 9 10 9 33 9 41 10 28 11 12 11 20 12 34 13 14 13 15 14 19 16 17 16 18 16 26 16 40 17 22 19 20 19 21 22 23 22 24 23 31 24 28 25 26 25 27 25 39 28 29 28 30 30 37 31 32 31 33 34 35 34 36 37 38 37 40 -0.018708695 -1067.934382504384 1.35948 0.40688 1.76636 0.01155 -0.12357 -0.11202 0.01331 0.22310 0.23641 1.78562 4.53870 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:.2274,-.4102,-1.7812;1.0711,-1.5932,.8691;2.3203,2.191,-.7192;-3.1779,-2.9563,-1.5684;-2.5627,-3.6423,-1.8449;1.5846,2.1194,3.2894;2.2975,1.6576,2.7974;-2.9209,-2.747,-.6461;1.6751,3.0441,3.0395;.1208,-1.3482,.7875;.0219,-.459,1.2003;3.2077,1.8193,-.684;3.1462,.9824,-1.1919;2.8184,-1.7966,.79;3.0773,-.964,1.2287;2.9449,-1.6013,-.1519;-3.0004,1.4574,-1.1294;-3.1048,1.1092,-.211;-3.7503,2.0416,-1.2768;3.412,.7691,1.7822;3.3637,1.2021,.8936;4.3236,.8791,2.0721;-3.0973,.5019,1.3991;-2.9814,-.4585,1.2783;-2.2103,.8071,1.6644;-2.256,-.6748,-2.8167;-2.62,.0544,-2.2812;-2.6054,-1.4907,-2.3989;-.3945,1.1492,1.7019;.2695,1.5403,2.3136;-.2826,1.6032,.8386;-2.4289,-2.2095,.9514;-2.5753,-2.8245,1.6773;-1.4613,-2.0382,.9363;2.9113,-.6333,-1.8805;1.9403,-.6175,-2.0215;3.3007,-.8411,-2.7355;-.2691,2.1664,-.8545;.0147,1.3115,-1.2389;-.6345,-.5689,-2.2367;-1.2348,2.1442,-.9802;.1269,-.8,-.8848; 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 1283.6239755818 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 3.195e-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:.2274,-.4102,-1.7812;1.0711,-1.5932,.8691;2.3203,2.191,-.7192;-3.1779,-2.9563,-1.5684;-2.5627,-3.6423,-1.8449;1.5846,2.1194,3.2894;2.2975,1.6576,2.7974;-2.9209,-2.747,-.6461;1.6751,3.0441,3.0395;.1208,-1.3482,.7875;.0219,-.459,1.2003;3.2077,1.8193,-.684;3.1462,.9824,-1.1919;2.8184,-1.7966,.79;3.0773,-.964,1.2287;2.9449,-1.6013,-.1519;-3.0004,1.4574,-1.1294;-3.1048,1.1092,-.211;-3.7503,2.0416,-1.2768;3.412,.7691,1.7822;3.3637,1.2021,.8936;4.3236,.8791,2.0721;-3.0973,.5019,1.3991;-2.9814,-.4585,1.2783;-2.2103,.8071,1.6644;-2.256,-.6748,-2.8167;-2.62,.0544,-2.2812;-2.6054,-1.4907,-2.3989;-.3945,1.1492,1.7019;.2695,1.5403,2.3136;-.2826,1.6032,.8386;-2.4289,-2.2095,.9514;-2.5753,-2.8245,1.6773;-1.4613,-2.0382,.9363;2.9113,-.6333,-1.8805;1.9403,-.6175,-2.0215;3.3007,-.8411,-2.7355;-.2691,2.1664,-.8545;.0147,1.3115,-1.2389;-.6345,-.5689,-2.2367;-1.2348,2.1442,-.9802;.1269,-.8,-.8848; 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 3010 GEPOL Volume 1604.1259 GEPOL Surface-area 1236.9390 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05216539 1283.62397558 -2351.67614097 -4032.38007037 1680.70392940 -0.09233642 -2129.32372977 1061.27156437 2.00638913 69.999962883214 69.999962883214 139.999925766429 -70.150968250726 -6.265502196684 -76.416470447410 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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