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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:1.83,.1038,3.161;-1.7565,1.3987,2.6201;1.3205,-.0886,-4.4005;2.5209,-2.4297,2.3649;2.3017,-1.5278,2.6838;-.0681,2.0826,-2.2612;.4105,2.0862,-1.4254;3.4703,-2.4049,2.2114;.371,1.3756,-2.7786;-2.1132,2.2485,2.2525;-2.5445,2.6934,2.9893;1.0523,-.1116,-3.4767;.2874,-.7424,-3.4228;-3.8123,1.6749,.1793;-3.2344,1.8773,.9452;-4.4305,1.0153,.5083;-.5788,-.6913,.4673;-1.1324,-.3959,-.2921;.0439,-1.3796,.154;-2.1073,.3716,-1.4856;-2.7672,.838,-.922;-1.4619,1.0547,-1.7654;1.3906,1.2206,.7209;.9635,2.0965,.8628;.6422,.599,.5832;1.4883,-2.4113,-.1592;1.8526,-2.4795,.7532;2.0188,-1.7136,-.6061;-1.1198,-.0919,3.0668;-.2109,.0764,3.3571;-.9993,-.4317,2.1551;2.7937,-.3199,-1.3461;2.4357,.3501,-.7435;2.2365,-.2491,-2.1463;-1.0852,-1.6801,-3.2101;-1.5877,-1.1012,-2.6156;-.8155,-2.4455,-2.6561;-.2885,-3.8088,-1.6768;-1.0351,-3.9607,-1.0888;.3831,-3.3784,-1.1087;.0367,3.5457,1.1589;-.7486,3.1351,1.5795;1.7612,.5779,2.301;-.2667,3.7958,.2811;2.4855,.5878,3.6729; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1453.2312076113 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 3.157e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:1.83,.1038,3.161;-1.7565,1.3987,2.6201;1.3205,-.0886,-4.4005;2.5209,-2.4297,2.3649;2.3017,-1.5278,2.6838;-.0681,2.0826,-2.2612;.4105,2.0862,-1.4254;3.4703,-2.4049,2.2114;.371,1.3756,-2.7786;-2.1132,2.2485,2.2525;-2.5445,2.6934,2.9893;1.0523,-.1116,-3.4767;.2874,-.7424,-3.4228;-3.8123,1.6749,.1793;-3.2344,1.8773,.9452;-4.4305,1.0153,.5083;-.5788,-.6913,.4673;-1.1324,-.3959,-.2921;.0439,-1.3796,.154;-2.1073,.3716,-1.4856;-2.7672,.838,-.922;-1.4619,1.0547,-1.7654;1.3906,1.2206,.7209;.9635,2.0965,.8628;.6422,.599,.5832;1.4883,-2.4113,-.1592;1.8526,-2.4795,.7532;2.0188,-1.7136,-.6061;-1.1198,-.0919,3.0668;-.2109,.0764,3.3571;-.9993,-.4317,2.1551;2.7937,-.3199,-1.3461;2.4357,.3501,-.7435;2.2365,-.2491,-2.1463;-1.0852,-1.6801,-3.2101;-1.5877,-1.1012,-2.6156;-.8155,-2.4455,-2.6561;-.2885,-3.8088,-1.6768;-1.0351,-3.9607,-1.0888;.3831,-3.3784,-1.1087;.0367,3.5457,1.1589;-.7486,3.1351,1.5795;1.7612,.5779,2.301;-.2667,3.7958,.2811;2.4855,.5878,3.6729; 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 3202 GEPOL Volume 1720.3198 GEPOL Surface-area 1328.1545 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34034569 1453.23120761 -2597.57155330 -4475.21512529 1877.64357199 -0.10747060 -2281.42855257 1137.08820687 2.00637782 75.000093449790 75.000093449790 150.000186899580 -75.163052792377 -6.712501134074 -81.875553926451 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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3.6841 3.9343 4.5626 4.8519 4.8738 5.1922 5.5084 5.9708 6.2968 6.7922 6.9346 7.4079 7.6790 8.0147 8.3265 8.4720 8.8920 8.9978 9.1598 9.3068 9.3266 9.5923 9.6966 9.8601 9.9183 10.0959 10.1315 10.1494 22.0107 22.3392 22.4988 22.6954 22.9611 23.2042 23.3306 23.4424 23.7180 23.7942 23.8856 23.9751 24.3365 24.6024 24.8208 25.0998 25.2112 25.4222 25.6129 25.8139 26.0371 26.0634 26.3208 26.4963 26.5934 26.7474 27.0279 27.2348 27.5705 27.6797 27.7592 28.0501 28.2902 28.3564 28.5889 28.7180 29.0023 29.3213 29.4896 30.0638 30.2651 30.7848 30.8220 31.1598 31.2582 31.4936 31.5946 31.8307 32.0734 32.1594 32.3299 32.7822 32.8677 33.0063 33.1724 33.4107 33.4954 33.6343 33.7755 34.0342 34.3834 34.5081 34.9176 35.4901 35.9922 36.4763 37.1973 37.5869 38.3253 39.0681 39.4471 40.0482 40.0788 40.5088 40.7295 46.7809 47.2704 47.5246 47.8863 48.0196 48.0893 48.1929 48.2317 48.2783 48.3160 48.3827 48.4043 48.4590 48.4840 48.5039 48.5263 48.5666 48.5952 48.6345 48.7019 48.7265 48.7323 48.7612 48.8028 48.8372 48.8578 48.9142 48.9308 48.9458 48.9868 49.0097 49.1014 49.1999 49.3108 49.3467 49.4135 49.4691 49.5565 49.7371 50.3139 50.5037 50.7405 51.0125 52.0335 52.3309 52.5251 52.9111 53.1074 53.2813 53.5007 53.7540 53.9816 54.0854 54.4326 54.6930 54.9721 55.5965 55.8605 56.1633 56.4462 68.0449 68.1157 68.3550 68.4314 68.6228 68.9473 69.0909 69.7323 69.8071 69.9670 70.1632 71.0228 71.7656 71.8533 72.7376 73.8360 73.9909 74.0905 74.4355 74.5721 74.6961 74.7744 74.8905 75.3112 75.4490 75.6040 75.8024 76.0352 76.1083 76.3970 687.2902 688.7493 688.8397 689.4906 691.7081 692.3859 693.1782 694.4673 694.8248 694.9500 695.8281 696.4163 696.4703 696.8058 697.6547 -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 42 43 44 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 O H H H H -0.899588 0.473065 0.469965 -0.912471 0.461669 -0.917787 0.444117 0.458845 0.461806 -0.896527 0.471873 -0.901984 0.470451 -0.912734 0.464723 0.459861 -0.943643 0.464179 0.461680 -0.945433 0.464563 0.452564 -0.937633 0.464819 0.456823 -0.944908 0.462714 0.455419 -0.927752 0.449840 0.464944 -0.934936 0.448625 0.460535 -0.941686 0.457013 0.455495 -0.912841 0.458762 0.470206 -0.913160 0.464690 0.465656 0.460628 0.467551 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 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 O H H H H 8.8996 0.5269 0.5300 8.9125 0.5383 8.9178 0.5559 0.5412 0.5382 8.8965 0.5281 8.9020 0.5295 8.9127 0.5353 0.5401 8.9436 0.5358 0.5383 8.9454 0.5354 0.5474 8.9376 0.5352 0.5432 8.9449 0.5373 0.5446 8.9278 0.5502 0.5351 8.9349 0.5514 0.5395 8.9417 0.5430 0.5445 8.9128 0.5412 0.5298 8.9132 0.5353 0.5343 0.5394 0.5324 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8996 0.4731 0.4700 -0.9125 0.4617 -0.9178 0.4441 0.4588 0.4618 -0.8965 0.4719 -0.9020 0.4705 -0.9127 0.4647 0.4599 -0.9436 0.4642 0.4617 -0.9454 0.4646 0.4526 -0.9376 0.4648 0.4568 -0.9449 0.4627 0.4554 -0.9278 0.4498 0.4649 -0.9349 0.4486 0.4605 -0.9417 0.4570 0.4555 -0.9128 0.4588 0.4702 -0.9132 0.4647 0.4657 0.4606 0.4676 1.6757 0.8024 0.7642 1.6308 0.8120 1.6199 0.8058 0.7738 0.8105 1.6976 0.7619 1.6859 0.8059 1.6319 0.8074 0.7727 1.6365 0.8143 0.8134 1.6281 0.8124 0.8200 1.6458 0.8122 0.8157 1.6334 0.8139 0.8210 1.6243 0.8124 0.8055 1.6088 0.8150 0.8110 1.6039 0.8069 0.8213 1.6337 0.7739 0.8012 1.6342 0.8078 0.8068 0.7737 0.7668 1.6757 0.8024 0.7642 1.6308 0.8120 1.6199 0.8058 0.7738 0.8105 1.6976 0.7619 1.6859 0.8059 1.6319 0.8074 0.7727 1.6365 0.8143 0.8134 1.6281 0.8124 0.8200 1.6458 0.8122 0.8157 1.6334 0.8139 0.8210 1.6243 0.8124 0.8055 1.6088 0.8150 0.8110 1.6039 0.8069 0.8213 1.6337 0.7739 0.8012 1.6342 0.8078 0.8068 0.7737 0.7668 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 0.0000 0.0000 0.0000 0.1446 0.6438 0.7651 0.6175 0.1819 0.7617 0.6664 0.7745 0.1601 0.7557 0.6735 0.1523 0.1367 0.7603 0.1389 0.1388 0.6185 0.1280 0.1840 0.6671 0.7738 0.1620 0.6370 0.6569 0.1521 0.1311 0.1681 0.1450 0.6475 0.6656 0.6490 0.6528 0.1584 0.1595 0.6515 0.6519 0.1274 0.1651 0.7254 0.6743 0.7196 0.6817 0.7098 0.6639 0.1576 0.7747 0.6696 0.6671 0.7711 0 4 0 42 0 44 1 9 1 28 2 11 3 4 3 7 3 26 5 6 5 8 5 21 8 11 9 10 9 14 9 41 11 12 11 33 12 34 13 14 13 15 13 20 16 17 16 18 16 24 16 30 17 19 18 25 19 20 19 21 22 23 22 24 22 42 23 40 25 26 25 27 25 39 27 31 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020760645 -1144.216781673894 0.09541 -0.10210 -0.00670 1.54247 0.24564 1.78811 1.80975 0.35387 2.16361 2.80688 7.13453 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:1.8284,.1037,3.1619;-1.7575,1.3993,2.6188;1.3206,-.0867,-4.3996;2.5181,-2.4292,2.3654;2.3031,-1.5256,2.6821;-.071,2.0816,-2.263;.4056,2.0913,-1.4262;3.4678,-2.4092,2.2126;.3742,1.3757,-2.7765;-2.1135,2.2492,2.251;-2.542,2.6962,2.9882;1.0515,-.111,-3.4761;.287,-.7422,-3.4236;-3.8151,1.6702,.1798;-3.235,1.8829,.9418;-4.4245,1.006,.5158;-.5772,-.6906,.4673;-1.1336,-.3972,-.2912;.0458,-1.3784,.1534;-2.1069,.3701,-1.4857;-2.7675,.8356,-.9218;-1.4651,1.0546,-1.7692;1.3918,1.2199,.7224;.9653,2.0963,.8634;.643,.5988,.5824;1.4887,-2.4117,-.1602;1.852,-2.4796,.7526;2.0187,-1.7133,-.6067;-1.1203,-.09,3.0659;-.2116,.0771,3.3577;-.9987,-.4319,2.1552;2.7935,-.3189,-1.3457;2.436,.3487,-.7398;2.2353,-.2454,-2.1449;-1.0832,-1.6816,-3.211;-1.5898,-1.1007,-2.6214;-.8152,-2.4444,-2.6526;-.2895,-3.8097,-1.676;-1.0359,-3.9575,-1.0873;.3835,-3.3789,-1.1097;.0386,3.5444,1.1596;-.7487,3.1349,1.5781;1.7647,.5748,2.2998;-.262,3.7971,.2807;2.4833,.5874,3.6746; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1453.2875336080 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 3.155e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.149 sec Total time needed 0.166 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:1.8284,.1037,3.1619;-1.7575,1.3993,2.6188;1.3206,-.0867,-4.3996;2.5181,-2.4292,2.3654;2.3031,-1.5256,2.6821;-.071,2.0816,-2.263;.4056,2.0913,-1.4262;3.4678,-2.4092,2.2126;.3742,1.3757,-2.7765;-2.1135,2.2492,2.251;-2.542,2.6962,2.9882;1.0515,-.111,-3.4761;.287,-.7422,-3.4236;-3.8151,1.6702,.1798;-3.235,1.8829,.9418;-4.4245,1.006,.5158;-.5772,-.6906,.4673;-1.1336,-.3972,-.2912;.0458,-1.3784,.1534;-2.1069,.3701,-1.4857;-2.7675,.8356,-.9218;-1.4651,1.0546,-1.7692;1.3918,1.2199,.7224;.9653,2.0963,.8634;.643,.5988,.5824;1.4887,-2.4117,-.1602;1.852,-2.4796,.7526;2.0187,-1.7133,-.6067;-1.1203,-.09,3.0659;-.2116,.0771,3.3577;-.9987,-.4319,2.1552;2.7935,-.3189,-1.3457;2.436,.3487,-.7398;2.2353,-.2454,-2.1449;-1.0832,-1.6816,-3.211;-1.5898,-1.1007,-2.6214;-.8152,-2.4444,-2.6526;-.2895,-3.8097,-1.676;-1.0359,-3.9575,-1.0873;.3835,-3.3789,-1.1097;.0386,3.5444,1.1596;-.7487,3.1349,1.5781;1.7647,.5748,2.2998;-.262,3.7971,.2807;2.4833,.5874,3.6746; 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 3203 GEPOL Volume 1720.3448 GEPOL Surface-area 1328.3691 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34036676 1453.28753361 -2597.62790037 -4475.33640056 1877.70850019 -0.10740261 -2281.42640681 1137.08604005 2.00637975 75.000090962825 75.000090962825 150.000181925649 -75.162904088731 -6.712551256733 -81.875455345464 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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48.8594 48.9166 48.9316 48.9467 48.9850 49.0121 49.1037 49.1986 49.3061 49.3525 49.4151 49.4714 49.5531 49.7359 50.3165 50.5011 50.7385 51.0156 52.0284 52.3276 52.5219 52.9140 53.1099 53.2771 53.4884 53.7555 53.9838 54.0842 54.4251 54.6958 54.9830 55.5952 55.8628 56.1595 56.4348 68.0379 68.1379 68.3696 68.4384 68.6161 68.9180 69.1064 69.7420 69.7998 69.9704 70.1545 71.0270 71.7733 71.8568 72.7353 73.8424 74.0064 74.0872 74.4267 74.5726 74.6878 74.7622 74.8872 75.3087 75.4725 75.6215 75.8199 76.0599 76.1051 76.3874 687.2933 688.7512 688.8444 689.4834 691.6974 692.3930 693.1807 694.4777 694.8291 694.9435 695.8307 696.4191 696.4726 696.8130 697.6658 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 42 43 44 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 O H H H H -0.899574 0.473091 0.469953 -0.912497 0.461638 -0.917791 0.444181 0.458820 0.461893 -0.896575 0.471854 -0.902093 0.470515 -0.912698 0.464747 0.459874 -0.943605 0.464169 0.461634 -0.945437 0.464525 0.452673 -0.937801 0.464858 0.456813 -0.944848 0.462716 0.455396 -0.927804 0.449889 0.464921 -0.935087 0.448587 0.460554 -0.941593 0.456968 0.455497 -0.912753 0.458732 0.470195 -0.913283 0.464728 0.465738 0.460773 0.467507 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 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 O H H H H 8.8996 0.5269 0.5300 8.9125 0.5384 8.9178 0.5558 0.5412 0.5381 8.8966 0.5281 8.9021 0.5295 8.9127 0.5353 0.5401 8.9436 0.5358 0.5384 8.9454 0.5355 0.5473 8.9378 0.5351 0.5432 8.9448 0.5373 0.5446 8.9278 0.5501 0.5351 8.9351 0.5514 0.5394 8.9416 0.5430 0.5445 8.9128 0.5413 0.5298 8.9133 0.5353 0.5343 0.5392 0.5325 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8996 0.4731 0.4700 -0.9125 0.4616 -0.9178 0.4442 0.4588 0.4619 -0.8966 0.4719 -0.9021 0.4705 -0.9127 0.4647 0.4599 -0.9436 0.4642 0.4616 -0.9454 0.4645 0.4527 -0.9378 0.4649 0.4568 -0.9448 0.4627 0.4554 -0.9278 0.4499 0.4649 -0.9351 0.4486 0.4606 -0.9416 0.4570 0.4555 -0.9128 0.4587 0.4702 -0.9133 0.4647 0.4657 0.4608 0.4675 1.6759 0.8024 0.7642 1.6306 0.8120 1.6199 0.8056 0.7738 0.8104 1.6976 0.7619 1.6857 0.8058 1.6320 0.8074 0.7727 1.6366 0.8143 0.8134 1.6283 0.8124 0.8199 1.6456 0.8121 0.8157 1.6335 0.8139 0.8210 1.6243 0.8124 0.8055 1.6087 0.8151 0.8110 1.6040 0.8069 0.8213 1.6338 0.7740 0.8012 1.6341 0.8077 0.8068 0.7736 0.7669 1.6759 0.8024 0.7642 1.6306 0.8120 1.6199 0.8056 0.7738 0.8104 1.6976 0.7619 1.6857 0.8058 1.6320 0.8074 0.7727 1.6366 0.8143 0.8134 1.6283 0.8124 0.8199 1.6456 0.8121 0.8157 1.6335 0.8139 0.8210 1.6243 0.8124 0.8055 1.6087 0.8151 0.8110 1.6040 0.8069 0.8213 1.6338 0.7740 0.8012 1.6341 0.8077 0.8068 0.7736 0.7669 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 -0.0000 -0.0000 0.0000 0.1448 0.6436 0.7652 0.6174 0.1820 0.7617 0.6663 0.7745 0.1601 0.7559 0.6733 0.1523 0.1367 0.7603 0.1387 0.1390 0.6184 0.1279 0.1842 0.6673 0.7738 0.1620 0.6370 0.6568 0.1523 0.1311 0.1682 0.1451 0.6475 0.6656 0.6489 0.6526 0.1585 0.1596 0.6515 0.6519 0.1274 0.1652 0.7253 0.6743 0.7193 0.6817 0.7099 0.6638 0.1577 0.7747 0.6696 0.6669 0.7709 0 4 0 42 0 44 1 9 1 28 2 11 3 4 3 7 3 26 5 6 5 8 5 21 8 11 9 10 9 14 9 41 11 12 11 33 12 34 13 14 13 15 13 20 16 17 16 18 16 24 16 30 17 19 18 25 19 20 19 21 22 23 22 24 22 42 23 40 25 26 25 27 25 39 27 31 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020760287 -1144.216783607905 0.10912 -0.10382 0.00530 1.55917 0.24602 1.80519 1.81066 0.35311 2.16377 2.81791 7.16257 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:1.8284,.1037,3.1619;-1.7575,1.3993,2.6188;1.3206,-.0867,-4.3996;2.5181,-2.4292,2.3654;2.3031,-1.5256,2.6821;-.071,2.0816,-2.263;.4056,2.0913,-1.4262;3.4678,-2.4092,2.2126;.3742,1.3757,-2.7765;-2.1135,2.2492,2.251;-2.542,2.6962,2.9882;1.0515,-.111,-3.4761;.287,-.7422,-3.4236;-3.8151,1.6702,.1798;-3.235,1.8829,.9418;-4.4245,1.006,.5158;-.5772,-.6906,.4673;-1.1336,-.3972,-.2912;.0458,-1.3784,.1534;-2.1069,.3701,-1.4857;-2.7675,.8356,-.9218;-1.4651,1.0546,-1.7692;1.3918,1.2199,.7224;.9653,2.0963,.8634;.643,.5988,.5824;1.4887,-2.4117,-.1602;1.852,-2.4796,.7526;2.0187,-1.7133,-.6067;-1.1203,-.09,3.0659;-.2116,.0771,3.3577;-.9987,-.4319,2.1552;2.7935,-.3189,-1.3457;2.436,.3487,-.7398;2.2353,-.2454,-2.1449;-1.0832,-1.6816,-3.211;-1.5898,-1.1007,-2.6214;-.8152,-2.4444,-2.6526;-.2895,-3.8097,-1.676;-1.0359,-3.9575,-1.0873;.3835,-3.3789,-1.1097;.0386,3.5444,1.1596;-.7487,3.1349,1.5781;1.7647,.5748,2.2998;-.262,3.7971,.2807;2.4833,.5874,3.6746; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1453.2875336080 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 3.155e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.040 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:1.8284,.1037,3.1619;-1.7575,1.3993,2.6188;1.3206,-.0867,-4.3996;2.5181,-2.4292,2.3654;2.3031,-1.5256,2.6821;-.071,2.0816,-2.263;.4056,2.0913,-1.4262;3.4678,-2.4092,2.2126;.3742,1.3757,-2.7765;-2.1135,2.2492,2.251;-2.542,2.6962,2.9882;1.0515,-.111,-3.4761;.287,-.7422,-3.4236;-3.8151,1.6702,.1798;-3.235,1.8829,.9418;-4.4245,1.006,.5158;-.5772,-.6906,.4673;-1.1336,-.3972,-.2912;.0458,-1.3784,.1534;-2.1069,.3701,-1.4857;-2.7675,.8356,-.9218;-1.4651,1.0546,-1.7692;1.3918,1.2199,.7224;.9653,2.0963,.8634;.643,.5988,.5824;1.4887,-2.4117,-.1602;1.852,-2.4796,.7526;2.0187,-1.7133,-.6067;-1.1203,-.09,3.0659;-.2116,.0771,3.3577;-.9987,-.4319,2.1552;2.7935,-.3189,-1.3457;2.436,.3487,-.7398;2.2353,-.2454,-2.1449;-1.0832,-1.6816,-3.211;-1.5898,-1.1007,-2.6214;-.8152,-2.4444,-2.6526;-.2895,-3.8097,-1.676;-1.0359,-3.9575,-1.0873;.3835,-3.3789,-1.1097;.0386,3.5444,1.1596;-.7487,3.1349,1.5781;1.7647,.5748,2.2998;-.262,3.7971,.2807;2.4833,.5874,3.6746; 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 3203 GEPOL Volume 1720.3448 GEPOL Surface-area 1328.3691 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34037717 1453.28753361 -2597.62791078 -4475.33703726 1877.70912648 -0.10740292 -2281.42712513 1137.08674797 2.00637913 75.000090959593 75.000090959593 150.000181919186 -75.162924023525 -6.712551821636 -81.875475845160 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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