Orca 5.0.3 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.9961,1.3139,2.4316;1.7898,1.6897,1.552;1.6295,1.9479,3.0542;-2.1106,-2.1387,.1766;-2.4105,.0719,-2.6;-1.3836,1.3321,.5355;-1.0315,.6108,1.0971;-.0544,-.5961,2.0697;.6655,.0254,2.2937;-1.6011,.9047,-.3105;.2994,-1.1033,1.3184;-1.7618,-2.4343,-.6724;-.7914,-2.4308,-.5361;-1.7237,-.0239,-1.9319;-1.8267,-.9283,-1.5595;1.1338,2.1386,-.0693;1.1741,3.0681,-.3205;.1839,1.9557,.1328;1.0852,.1034,-2.0377;1.2194,.8566,-1.4332;.1225,.0936,-2.1875;.9006,-1.9281,-.2279;1.6853,-2.4874,-.2261;1.0695,-1.2196,-.8913; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 497.9857526318 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 3.507e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.014 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.9961,1.3139,2.4316;1.7898,1.6897,1.552;1.6295,1.9479,3.0542;-2.1106,-2.1387,.1766;-2.4105,.0719,-2.6;-1.3836,1.3321,.5355;-1.0315,.6108,1.0971;-.0544,-.5961,2.0697;.6655,.0254,2.2937;-1.6011,.9047,-.3105;.2994,-1.1033,1.3184;-1.7618,-2.4343,-.6724;-.7914,-2.4308,-.5361;-1.7237,-.0239,-1.9319;-1.8267,-.9283,-1.5595;1.1338,2.1386,-.0693;1.1741,3.0681,-.3205;.1839,1.9557,.1328;1.0852,.1034,-2.0377;1.2194,.8566,-1.4332;.1225,.0936,-2.1875;.9006,-1.9281,-.2279;1.6853,-2.4874,-.2261;1.0695,-1.2196,-.8913; 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 1736 GEPOL Volume 933.9412 GEPOL Surface-area 741.7453 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30215005 497.98575263 -1108.28790268 -1833.33206397 725.04416129 -0.06435399 -1216.74884678 606.44669674 2.00635745 39.999959364810 39.999959364810 79.999918729621 -40.084461693706 -3.573770188171 -43.658231881877 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 -530.3371 -530.3363 -530.2615 -530.1755 -530.0228 -529.9280 -529.8561 -529.7442 -30.5680 -30.3688 -30.2063 -30.0041 -29.9173 -29.8418 -29.5818 -29.4153 -16.3086 -16.1955 -16.0804 -15.8084 -15.7763 -15.7112 -15.6309 -15.5606 -13.2961 -13.0022 -12.5593 -12.5003 -12.1887 -12.0012 -11.8949 -11.4104 -10.2053 -10.1748 -10.1203 -10.0597 -9.9349 -9.9069 -9.8701 -9.6701 2.7673 3.9933 4.4647 4.8143 5.1744 6.1368 6.4470 7.1317 7.9248 8.2311 8.5342 9.0968 9.1963 9.3249 9.4655 9.5281 22.6108 22.8055 23.1199 23.2218 23.8028 23.8715 24.1419 24.9640 25.0763 25.2166 25.5103 25.7809 26.3100 26.9923 27.2107 27.4595 27.8553 28.0662 28.3605 28.9202 29.1748 29.7523 29.9329 30.7588 30.9259 31.1237 31.6225 32.1387 32.5192 32.8466 33.1819 33.2894 33.8554 34.4546 34.9587 36.3931 37.3271 38.0739 39.1877 40.1231 46.1958 46.8590 48.1307 48.2150 48.2478 48.2658 48.4096 48.4611 48.5447 48.5532 48.6006 48.6958 48.7629 48.8245 48.8804 48.9985 49.0721 49.2300 49.3045 49.4165 49.5430 50.0037 50.2203 52.3190 52.6036 52.9893 53.4623 53.5072 54.4739 55.0348 55.2913 56.2401 67.4451 68.1019 68.5944 69.2345 69.3292 69.6916 69.9202 70.9429 73.1466 73.8171 73.8381 74.0965 74.3045 74.6700 74.7526 75.1958 686.7323 688.2562 691.7005 693.0708 694.1547 694.6461 695.4232 696.5824 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.911830 0.457701 0.457010 0.460211 0.468873 -0.941924 0.445350 -0.946485 0.443184 0.450968 0.450360 -0.905963 0.465082 -0.899174 0.464695 -0.896333 0.468981 0.462649 -0.934924 0.452231 0.452872 -0.898124 0.470970 0.463622 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9118 0.5423 0.5430 0.5398 0.5311 8.9419 0.5547 8.9465 0.5568 0.5490 0.5496 8.9060 0.5349 8.8992 0.5353 8.8963 0.5310 0.5374 8.9349 0.5478 0.5471 8.8981 0.5290 0.5364 8.0000 1.0000 1.0000 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 -0.9118 0.4577 0.4570 0.4602 0.4689 -0.9419 0.4453 -0.9465 0.4432 0.4510 0.4504 -0.9060 0.4651 -0.8992 0.4647 -0.8963 0.4690 0.4626 -0.9349 0.4522 0.4529 -0.8981 0.4710 0.4636 1.6239 0.8136 0.7756 0.7737 0.7659 1.5975 0.8293 1.5871 0.8300 0.8201 0.8194 1.6415 0.8051 1.6793 0.8077 1.6874 0.7655 0.8126 1.6100 0.8174 0.8158 1.6839 0.7638 0.8118 1.6239 0.8136 0.7756 0.7737 0.7659 1.5975 0.8293 1.5871 0.8300 0.8201 0.8194 1.6415 0.8051 1.6793 0.8077 1.6874 0.7655 0.8126 1.6100 0.8174 0.8158 1.6839 0.7638 0.8118 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 0.6807 0.7773 0.1383 0.1318 0.7719 0.7631 0.6796 0.6984 0.1738 0.1506 0.6928 0.6984 0.1194 0.1177 0.6772 0.1606 0.1279 0.6448 0.1170 0.7640 0.6324 0.1202 0.6979 0.6986 0.1703 0.7612 0.6391 0 1 0 2 0 8 1 15 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 12 21 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009286465 -610.240263485764 -0.26404 0.02119 -0.24284 0.91959 -0.07159 0.84801 -0.52842 -0.24607 -0.77449 1.17385 2.98369 Orca 5.0.3 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.9969,1.3153,2.4302;1.7896,1.6901,1.5512;1.6233,1.9466,3.0522;-2.1213,-2.1426,.1697;-2.4127,.0732,-2.5967;-1.38,1.3319,.5321;-1.0305,.6117,1.0971;-.0504,-.5916,2.0695;.673,.025,2.2929;-1.6036,.8996,-.3111;.3043,-1.1067,1.3229;-1.7599,-2.4339,-.6745;-.7923,-2.4206,-.5278;-1.7211,-.0235,-1.9349;-1.825,-.927,-1.5592;1.131,2.1387,-.0703;1.1698,3.0671,-.3214;.1823,1.9563,.1368;1.0875,.1011,-2.0334;1.2186,.8557,-1.4306;.1252,.095,-2.1875;.904,-1.925,-.2244;1.6796,-2.4946,-.2322;1.0712,-1.2201,-.8927; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.2050900808 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 3.495e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.9969,1.3153,2.4302;1.7896,1.6901,1.5512;1.6233,1.9466,3.0522;-2.1213,-2.1426,.1697;-2.4127,.0732,-2.5967;-1.38,1.3319,.5321;-1.0305,.6117,1.0971;-.0504,-.5916,2.0695;.673,.025,2.2929;-1.6036,.8996,-.3111;.3043,-1.1067,1.3229;-1.7599,-2.4339,-.6745;-.7923,-2.4206,-.5278;-1.7211,-.0235,-1.9349;-1.825,-.927,-1.5592;1.131,2.1387,-.0703;1.1698,3.0671,-.3214;.1823,1.9563,.1368;1.0875,.1011,-2.0334;1.2186,.8557,-1.4306;.1252,.095,-2.1875;.904,-1.925,-.2244;1.6796,-2.4946,-.2322;1.0712,-1.2201,-.8927; 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 1736 GEPOL Volume 933.2937 GEPOL Surface-area 741.0902 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30231873 498.20509008 -1108.50740881 -1833.77990611 725.27249730 -0.06417948 -1216.75696379 606.45464507 2.00634454 39.999958018102 39.999958018102 79.999916036204 -40.085579771317 -3.574016956405 -43.659596727723 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 -530.3252 -530.3190 -530.2643 -530.1801 -530.0271 -529.9300 -529.8569 -529.7387 -30.5730 -30.3737 -30.2081 -30.0123 -29.9234 -29.8399 -29.5840 -29.4092 -16.3156 -16.2012 -16.0839 -15.8198 -15.7732 -15.7075 -15.6251 -15.5545 -13.2996 -13.0065 -12.5570 -12.5057 -12.1939 -12.0040 -11.8975 -11.4097 -10.2001 -10.1758 -10.1183 -10.0653 -9.9378 -9.9088 -9.8684 -9.6631 2.7761 3.9999 4.4727 4.8240 5.1803 6.1436 6.4571 7.1337 7.9363 8.2432 8.5468 9.1102 9.2068 9.3281 9.4799 9.5441 22.6089 22.8071 23.1219 23.2344 23.8131 23.8644 24.1262 24.9530 25.0772 25.2128 25.4974 25.7859 26.3164 26.9945 27.2277 27.4574 27.8691 28.0509 28.3627 28.9385 29.1896 29.7618 29.9524 30.7694 30.9319 31.1554 31.6200 32.1573 32.5256 32.8627 33.1921 33.3008 33.8439 34.4907 34.9560 36.3995 37.3183 38.0540 39.1654 40.1041 46.1967 46.8591 48.1258 48.2206 48.2454 48.2622 48.4078 48.4640 48.5437 48.5560 48.5923 48.6970 48.7572 48.8253 48.8812 48.9973 49.0682 49.2173 49.2957 49.4153 49.5285 50.0084 50.2367 52.3239 52.6058 52.9953 53.4736 53.4999 54.4774 55.0091 55.2918 56.2317 67.5536 68.1043 68.5990 69.2396 69.3844 69.7377 69.9482 70.9904 73.1946 73.8245 73.9008 74.1343 74.3214 74.6763 74.7588 75.2325 686.7457 688.2690 691.7333 693.0865 694.1713 694.6626 695.4543 696.6076 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.911578 0.457691 0.457063 0.460294 0.468871 -0.941930 0.445625 -0.946800 0.443221 0.450934 0.450512 -0.906074 0.465015 -0.899187 0.464677 -0.896771 0.468711 0.462891 -0.934658 0.452329 0.452953 -0.898486 0.470824 0.463875 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9116 0.5423 0.5429 0.5397 0.5311 8.9419 0.5544 8.9468 0.5568 0.5491 0.5495 8.9061 0.5350 8.8992 0.5353 8.8968 0.5313 0.5371 8.9347 0.5477 0.5470 8.8985 0.5292 0.5361 8.0000 1.0000 1.0000 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 -0.9116 0.4577 0.4571 0.4603 0.4689 -0.9419 0.4456 -0.9468 0.4432 0.4509 0.4505 -0.9061 0.4650 -0.8992 0.4647 -0.8968 0.4687 0.4629 -0.9347 0.4523 0.4530 -0.8985 0.4708 0.4639 1.6244 0.8137 0.7755 0.7735 0.7659 1.5978 0.8290 1.5869 0.8300 0.8201 0.8191 1.6413 0.8054 1.6793 0.8077 1.6869 0.7657 0.8124 1.6107 0.8174 0.8156 1.6833 0.7640 0.8116 1.6244 0.8137 0.7755 0.7735 0.7659 1.5978 0.8290 1.5869 0.8300 0.8201 0.8191 1.6413 0.8054 1.6793 0.8077 1.6869 0.7657 0.8124 1.6107 0.8174 0.8156 1.6833 0.7640 0.8116 -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 0.6808 0.7772 0.1388 0.1317 0.7720 0.7631 0.6792 0.6981 0.1747 0.1506 0.6924 0.6984 0.1198 0.1176 0.6770 0.1607 0.1283 0.6446 0.1167 0.7642 0.6313 0.1206 0.6976 0.6987 0.1710 0.7613 0.6381 0 1 0 2 0 8 1 15 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 12 21 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009290689 -610.240356415135 -0.30341 0.01973 -0.28368 0.90137 -0.07141 0.82995 -0.52091 -0.24712 -0.76803 1.16583 2.96331 Orca 5.0.3 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.9987,1.3176,2.4288;1.7903,1.6915,1.5499;1.6153,1.9451,3.0493;-2.135,-2.1475,.1617;-2.4166,.0779,-2.5902;-1.376,1.329,.5319;-1.0248,.6072,1.0944;-.0431,-.59,2.0718;.6784,.0295,2.2923;-1.6019,.8979,-.3125;.3144,-1.1071,1.3269;-1.7592,-2.4321,-.6778;-.794,-2.4097,-.5204;-1.7186,-.0217,-1.9361;-1.8201,-.9268,-1.5628;1.1259,2.1395,-.0701;1.1615,3.067,-.3227;.1765,1.9529,.1322;1.0917,.0972,-2.0271;1.2183,.8532,-1.4252;.1299,.094,-2.186;.9053,-1.9217,-.2205;1.6688,-2.5063,-.2425;1.074,-1.215,-.8876; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.4847064225 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 3.475e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.018 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.9987,1.3176,2.4288;1.7903,1.6915,1.5499;1.6153,1.9451,3.0493;-2.135,-2.1475,.1617;-2.4166,.0779,-2.5902;-1.376,1.329,.5319;-1.0248,.6072,1.0944;-.0431,-.59,2.0718;.6784,.0295,2.2923;-1.6019,.8979,-.3125;.3144,-1.1071,1.3269;-1.7592,-2.4321,-.6778;-.794,-2.4097,-.5204;-1.7186,-.0217,-1.9361;-1.8201,-.9268,-1.5628;1.1259,2.1395,-.0701;1.1615,3.067,-.3227;.1765,1.9529,.1322;1.0917,.0972,-2.0271;1.2183,.8532,-1.4252;.1299,.094,-2.186;.9053,-1.9217,-.2205;1.6688,-2.5063,-.2425;1.074,-1.215,-.8876; 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 1735 GEPOL Volume 932.4526 GEPOL Surface-area 740.1854 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30248338 498.48470642 -1108.78718980 -1834.33854044 725.55135063 -0.06417734 -1216.76243221 606.45994883 2.00633601 39.999944027739 39.999944027739 79.999888055478 -40.086217919455 -3.574282353251 -43.660500272706 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 -530.3152 -530.3119 -530.2654 -530.1786 -530.0324 -529.9426 -529.8626 -529.7342 -30.5761 -30.3738 -30.2074 -30.0198 -29.9244 -29.8414 -29.5848 -29.4040 -16.3201 -16.2013 -16.0834 -15.8340 -15.7715 -15.7066 -15.6187 -15.5495 -13.3031 -13.0067 -12.5571 -12.5085 -12.2016 -12.0079 -11.8983 -11.4108 -10.1966 -10.1777 -10.1139 -10.0635 -9.9375 -9.9153 -9.8683 -9.6625 2.7829 4.0057 4.4778 4.8313 5.1830 6.1476 6.4617 7.1398 7.9448 8.2561 8.5563 9.1223 9.2200 9.3307 9.4986 9.5685 22.5993 22.8009 23.1281 23.2448 23.8196 23.8574 24.1190 24.9382 25.0717 25.2108 25.4854 25.7855 26.3168 27.0003 27.2425 27.4416 27.8705 28.0231 28.3624 28.9578 29.2114 29.7691 29.9736 30.7894 30.9247 31.1930 31.6387 32.1798 32.5330 32.8736 33.1925 33.3208 33.8387 34.5281 34.9541 36.4107 37.3228 38.0261 39.1788 40.1103 46.2078 46.8561 48.1261 48.2223 48.2478 48.2590 48.4087 48.4635 48.5433 48.5645 48.5825 48.7021 48.7509 48.8262 48.8872 48.9968 49.0701 49.2106 49.2953 49.4228 49.5281 50.0030 50.2229 52.3229 52.5992 52.9983 53.4593 53.4931 54.4773 54.9825 55.3038 56.2196 67.6391 68.1124 68.6043 69.2382 69.4629 69.7855 69.9767 71.0161 73.2347 73.8206 73.9324 74.1789 74.3360 74.7137 74.7774 75.2660 686.7582 688.2816 691.7727 693.1006 694.1961 694.7027 695.4994 696.6484 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.911283 0.457768 0.457130 0.460403 0.468868 -0.941807 0.445657 -0.947301 0.443192 0.451070 0.450663 -0.906470 0.465017 -0.899316 0.464711 -0.897506 0.468478 0.463113 -0.934060 0.452515 0.453056 -0.898959 0.470770 0.464290 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9113 0.5422 0.5429 0.5396 0.5311 8.9418 0.5543 8.9473 0.5568 0.5489 0.5493 8.9065 0.5350 8.8993 0.5353 8.8975 0.5315 0.5369 8.9341 0.5475 0.5469 8.8990 0.5292 0.5357 8.0000 1.0000 1.0000 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 -0.9113 0.4578 0.4571 0.4604 0.4689 -0.9418 0.4457 -0.9473 0.4432 0.4511 0.4507 -0.9065 0.4650 -0.8993 0.4647 -0.8975 0.4685 0.4631 -0.9341 0.4525 0.4531 -0.8990 0.4708 0.4643 1.6251 0.8137 0.7754 0.7734 0.7659 1.5984 0.8290 1.5864 0.8302 0.8200 0.8190 1.6408 0.8055 1.6793 0.8077 1.6859 0.7659 0.8122 1.6120 0.8173 0.8153 1.6829 0.7640 0.8112 1.6251 0.8137 0.7754 0.7734 0.7659 1.5984 0.8290 1.5864 0.8302 0.8200 0.8190 1.6408 0.8055 1.6793 0.8077 1.6859 0.7659 0.8122 1.6120 0.8173 0.8153 1.6829 0.7640 0.8112 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 0.6809 0.7772 0.1396 0.1316 0.7720 0.7632 0.6788 0.6973 0.1763 0.1510 0.6918 0.6980 0.1205 0.1179 0.6763 0.1610 0.1290 0.6443 0.1162 0.7644 0.6296 0.1211 0.6970 0.6991 0.1723 0.7613 0.6364 0 1 0 2 0 8 1 15 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 12 21 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009301304 -610.240395800556 -0.34504 0.01876 -0.32628 0.88895 -0.07025 0.81870 -0.53667 -0.25012 -0.78680 1.18143 3.00296 Orca 5.0.3 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.0004,1.3221,2.4266;1.7904,1.6953,1.5478;1.6089,1.9457,3.0462;-2.1468,-2.1532,.1525;-2.4204,.0853,-2.5836;-1.3727,1.324,.5299;-1.02,.6034,1.0934;-.0355,-.5881,2.0744;.686,.0329,2.2922;-1.5969,.8918,-.3145;.3223,-1.1069,1.3309;-1.7576,-2.4303,-.6836;-.794,-2.4015,-.5161;-1.7148,-.0201,-1.9382;-1.8206,-.9242,-1.5631;1.1202,2.1404,-.0717;1.1515,3.0677,-.3263;.1717,1.9507,.1367;1.0975,.0931,-2.0196;1.2197,.8516,-1.4194;.1367,.0913,-2.1848;.9047,-1.9171,-.2145;1.655,-2.5187,-.2517;1.0735,-1.2134,-.8859; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 498.8045511001 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 3.455e-02 Time for diagonalization 0.009 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 0.024 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.0004,1.3221,2.4266;1.7904,1.6953,1.5478;1.6089,1.9457,3.0462;-2.1468,-2.1532,.1525;-2.4204,.0853,-2.5836;-1.3727,1.324,.5299;-1.02,.6034,1.0934;-.0355,-.5881,2.0744;.686,.0329,2.2922;-1.5969,.8918,-.3145;.3223,-1.1069,1.3309;-1.7576,-2.4303,-.6836;-.794,-2.4015,-.5161;-1.7148,-.0201,-1.9382;-1.8206,-.9242,-1.5631;1.1202,2.1404,-.0717;1.1515,3.0677,-.3263;.1717,1.9507,.1367;1.0975,.0931,-2.0196;1.2197,.8516,-1.4194;.1367,.0913,-2.1848;.9047,-1.9171,-.2145;1.655,-2.5187,-.2517;1.0735,-1.2134,-.8859; 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 1740 GEPOL Volume 931.6727 GEPOL Surface-area 739.1549 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -610.30268156 498.80455110 -1109.10723266 -1834.99118997 725.88395731 -0.06416588 -1216.76168330 606.45900174 2.00633791 39.999935843795 39.999935843795 79.999871687589 -40.086078643867 -3.574543787709 -43.660622431576 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 -530.3115 -530.3107 -530.2669 -530.1784 -530.0374 -529.9523 -529.8634 -529.7269 -30.5762 -30.3692 -30.2046 -30.0226 -29.9196 -29.8429 -29.5804 -29.3983 -16.3194 -16.1989 -16.0799 -15.8414 -15.7671 -15.7086 -15.6160 -15.5474 -13.3069 -13.0086 -12.5530 -12.5102 -12.2074 -12.0108 -11.8966 -11.4070 -10.1935 -10.1764 -10.1101 -10.0612 -9.9385 -9.9197 -9.8660 -9.6589 2.7894 4.0065 4.4800 4.8359 5.1815 6.1517 6.4631 7.1513 7.9507 8.2600 8.5635 9.1303 9.2366 9.3431 9.5259 9.5890 22.5896 22.7943 23.1251 23.2572 23.8207 23.8481 24.1097 24.9247 25.0654 25.1996 25.4709 25.7780 26.3198 26.9962 27.2483 27.4264 27.8706 27.9911 28.3606 28.9711 29.2327 29.7785 29.9983 30.8123 30.9313 31.2289 31.6439 32.2050 32.5412 32.8733 33.1853 33.3394 33.8316 34.5652 34.9576 36.4135 37.3371 38.0125 39.1963 40.0984 46.2237 46.8601 48.1315 48.2261 48.2470 48.2625 48.4111 48.4668 48.5416 48.5728 48.5812 48.7082 48.7493 48.8257 48.8908 48.9973 49.0726 49.2056 49.2946 49.4242 49.5267 50.0049 50.2134 52.3195 52.5973 53.0043 53.4388 53.4864 54.4803 54.9426 55.3074 56.2099 67.6944 68.1146 68.6033 69.2544 69.5171 69.8088 69.9832 71.0550 73.2539 73.8111 73.9765 74.2329 74.3698 74.7180 74.7955 75.3317 686.7676 688.2996 691.7930 693.1088 694.2293 694.7559 695.5408 696.6925 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.910955 0.457779 0.457212 0.460499 0.468869 -0.941812 0.445729 -0.947910 0.443108 0.451182 0.450961 -0.906967 0.464977 -0.899546 0.464820 -0.898207 0.468334 0.463363 -0.933604 0.452797 0.453226 -0.899415 0.470760 0.464799 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9110 0.5422 0.5428 0.5395 0.5311 8.9418 0.5543 8.9479 0.5569 0.5488 0.5490 8.9070 0.5350 8.8995 0.5352 8.8982 0.5317 0.5366 8.9336 0.5472 0.5468 8.8994 0.5292 0.5352 8.0000 1.0000 1.0000 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 -0.9110 0.4578 0.4572 0.4605 0.4689 -0.9418 0.4457 -0.9479 0.4431 0.4512 0.4510 -0.9070 0.4650 -0.8995 0.4648 -0.8982 0.4683 0.4634 -0.9336 0.4528 0.4532 -0.8994 0.4708 0.4648 1.6259 0.8137 0.7753 0.7733 0.7659 1.5987 0.8289 1.5859 0.8303 0.8201 0.8187 1.6401 0.8058 1.6791 0.8076 1.6851 0.7661 0.8119 1.6131 0.8171 0.8150 1.6827 0.7640 0.8107 1.6259 0.8137 0.7753 0.7733 0.7659 1.5987 0.8289 1.5859 0.8303 0.8201 0.8187 1.6401 0.8058 1.6791 0.8076 1.6851 0.7661 0.8119 1.6131 0.8171 0.8150 1.6827 0.7640 0.8107 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 0.6809 0.7771 0.1402 0.1316 0.7720 0.7632 0.6783 0.6963 0.1779 0.1514 0.6913 0.6974 0.1216 0.1183 0.6752 0.1615 0.1301 0.6438 0.1154 0.7645 0.6278 0.1219 0.6961 0.6995 0.1738 0.7613 0.6343 0 1 0 2 0 8 1 15 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 12 21 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009312297 -610.240421018381 -0.38890 0.01902 -0.36988 0.87355 -0.06855 0.80501 -0.54305 -0.25328 -0.79633 1.19121 3.02782 Orca 5.0.3 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.0011,1.3297,2.4245;1.7902,1.7023,1.5453;1.6058,1.9507,3.0436;-2.1541,-2.1579,.1434;-2.4244,.0959,-2.5753;-1.3687,1.3164,.5303;-1.017,.5968,1.0958;-.0276,-.5873,2.0781;.6946,.0351,2.2924;-1.591,.8839,-.3143;.3281,-1.1078,1.3351;-1.7575,-2.4288,-.6912;-.7944,-2.3961,-.5186;-1.7127,-.0171,-1.9375;-1.818,-.9237,-1.5682;1.1159,2.1423,-.0731;1.1418,3.0691,-.3319;.1673,1.9467,.1347;1.1033,.0892,-2.0109;1.2228,.8503,-1.4123;.1443,.089,-2.1845;.8993,-1.9156,-.2094;1.6384,-2.53,-.2584;1.0717,-1.2114,-.8804; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 499.1017510996 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 3.439e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.019 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.0011,1.3297,2.4245;1.7902,1.7023,1.5453;1.6058,1.9507,3.0436;-2.1541,-2.1579,.1434;-2.4244,.0959,-2.5753;-1.3687,1.3164,.5303;-1.017,.5968,1.0958;-.0276,-.5873,2.0781;.6946,.0351,2.2924;-1.591,.8839,-.3143;.3281,-1.1078,1.3351;-1.7575,-2.4288,-.6912;-.7944,-2.3961,-.5186;-1.7127,-.0171,-1.9375;-1.818,-.9237,-1.5682;1.1159,2.1423,-.0731;1.1418,3.0691,-.3319;.1673,1.9467,.1347;1.1033,.0892,-2.0109;1.2228,.8503,-1.4123;.1443,.089,-2.1845;.8993,-1.9156,-.2094;1.6384,-2.53,-.2584;1.0717,-1.2114,-.8804; 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 1736 GEPOL Volume 930.8886 GEPOL Surface-area 738.0233 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -610.30286279 499.10175110 -1109.40461389 -1835.59482527 726.19021138 -0.06407360 -1216.76055402 606.45769124 2.00634038 39.999928744172 39.999928744172 79.999857488344 -40.086064948701 -3.574814856594 -43.660879805294 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 -530.3099 -530.3095 -530.2653 -530.1722 -530.0368 -529.9616 -529.8585 -529.7207 -30.5770 -30.3639 -30.2044 -30.0224 -29.9124 -29.8435 -29.5767 -29.3923 -16.3213 -16.1956 -16.0782 -15.8457 -15.7691 -15.7119 -15.6182 -15.5488 -13.3086 -13.0110 -12.5504 -12.5096 -12.2076 -12.0090 -11.8931 -11.4014 -10.1912 -10.1761 -10.1059 -10.0543 -9.9379 -9.9242 -9.8647 -9.6531 2.7964 4.0084 4.4847 4.8420 5.1820 6.1591 6.4587 7.1655 7.9602 8.2650 8.5635 9.1361 9.2536 9.3599 9.5472 9.6089 22.5786 22.7954 23.1262 23.2573 23.8150 23.8453 24.1091 24.9134 25.0567 25.1925 25.4584 25.7765 26.3137 26.9947 27.2483 27.4102 27.8703 27.9657 28.3555 28.9763 29.2513 29.7869 30.0219 30.8351 30.9363 31.2594 31.6604 32.2276 32.5520 32.8677 33.1818 33.3629 33.8419 34.5878 34.9627 36.4168 37.3561 37.9865 39.2096 40.0804 46.2439 46.8647 48.1389 48.2242 48.2500 48.2701 48.4158 48.4669 48.5403 48.5716 48.5894 48.7121 48.7477 48.8263 48.8942 48.9953 49.0763 49.1999 49.2962 49.4248 49.5252 50.0081 50.2109 52.3059 52.6030 53.0102 53.4214 53.4746 54.4756 54.9057 55.3072 56.1918 67.7367 68.1227 68.5985 69.2693 69.5659 69.8286 69.9841 71.0942 73.2965 73.8089 74.0043 74.2559 74.3917 74.7342 74.8474 75.3783 686.7767 688.3199 691.8056 693.1184 694.2624 694.8004 695.5687 696.7327 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.910887 0.457839 0.457236 0.460421 0.468814 -0.942125 0.445811 -0.948379 0.443007 0.451356 0.451246 -0.907543 0.465017 -0.899831 0.464925 -0.898721 0.468288 0.463581 -0.933065 0.453155 0.453332 -0.899513 0.470757 0.465279 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9109 0.5422 0.5428 0.5396 0.5312 8.9421 0.5542 8.9484 0.5570 0.5486 0.5488 8.9075 0.5350 8.8998 0.5351 8.8987 0.5317 0.5364 8.9331 0.5468 0.5467 8.8995 0.5292 0.5347 8.0000 1.0000 1.0000 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 -0.9109 0.4578 0.4572 0.4604 0.4688 -0.9421 0.4458 -0.9484 0.4430 0.4514 0.4512 -0.9075 0.4650 -0.8998 0.4649 -0.8987 0.4683 0.4636 -0.9331 0.4532 0.4533 -0.8995 0.4708 0.4653 1.6261 0.8136 0.7753 0.7733 0.7660 1.5987 0.8290 1.5855 0.8304 0.8202 0.8185 1.6393 0.8059 1.6787 0.8075 1.6847 0.7661 0.8117 1.6142 0.8169 0.8147 1.6833 0.7640 0.8102 1.6261 0.8136 0.7753 0.7733 0.7660 1.5987 0.8290 1.5855 0.8304 0.8202 0.8185 1.6393 0.8059 1.6787 0.8075 1.6847 0.7661 0.8117 1.6142 0.8169 0.8147 1.6833 0.7640 0.8102 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 0.6808 0.7770 0.1406 0.1317 0.7721 0.7632 0.6780 0.6950 0.1792 0.1517 0.6911 0.6969 0.1229 0.1188 0.6739 0.1619 0.1316 0.6432 0.1142 0.7645 0.6261 0.1227 0.6950 0.7003 0.1749 0.7612 0.6327 0 1 0 2 0 8 1 15 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 12 21 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009322629 -610.240440970014 -0.41634 0.02120 -0.39514 0.86169 -0.06707 0.79461 -0.56224 -0.25695 -0.81919 1.20774 3.06982 Orca 5.0.3 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.0011,1.3297,2.4245;1.7902,1.7023,1.5453;1.6058,1.9507,3.0436;-2.1541,-2.1579,.1434;-2.4244,.0959,-2.5753;-1.3687,1.3164,.5303;-1.017,.5968,1.0958;-.0276,-.5873,2.0781;.6946,.0351,2.2924;-1.591,.8839,-.3143;.3281,-1.1078,1.3351;-1.7575,-2.4288,-.6912;-.7944,-2.3961,-.5186;-1.7127,-.0171,-1.9375;-1.818,-.9237,-1.5682;1.1159,2.1423,-.0731;1.1418,3.0691,-.3319;.1673,1.9467,.1347;1.1033,.0892,-2.0109;1.2228,.8503,-1.4123;.1443,.089,-2.1845;.8993,-1.9156,-.2094;1.6384,-2.53,-.2584;1.0717,-1.2114,-.8804; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 499.1017510996 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 3.439e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.030 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:2.0011,1.3297,2.4245;1.7902,1.7023,1.5453;1.6058,1.9507,3.0436;-2.1541,-2.1579,.1434;-2.4244,.0959,-2.5753;-1.3687,1.3164,.5303;-1.017,.5968,1.0958;-.0276,-.5873,2.0781;.6946,.0351,2.2924;-1.591,.8839,-.3143;.3281,-1.1078,1.3351;-1.7575,-2.4288,-.6912;-.7944,-2.3961,-.5186;-1.7127,-.0171,-1.9375;-1.818,-.9237,-1.5682;1.1159,2.1423,-.0731;1.1418,3.0691,-.3319;.1673,1.9467,.1347;1.1033,.0892,-2.0109;1.2228,.8503,-1.4123;.1443,.089,-2.1845;.8993,-1.9156,-.2094;1.6384,-2.53,-.2584;1.0717,-1.2114,-.8804; 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 1736 GEPOL Volume 930.8886 GEPOL Surface-area 738.0233 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -610.30283801 499.10175110 -1109.40458911 -1835.59328719 726.18869809 -0.06407388 -1216.75902700 606.45618899 2.00634283 39.999928744521 39.999928744521 79.999857489042 -40.086021118676 -3.574813387764 -43.660834506440 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 -530.3065 -530.3017 -530.2607 -530.1688 -530.0391 -529.9640 -529.8636 -529.7173 -30.5761 -30.3624 -30.2033 -30.0225 -29.9111 -29.8445 -29.5763 -29.3921 -16.3205 -16.1942 -16.0771 -15.8447 -15.7693 -15.7126 -15.6183 -15.5484 -13.3081 -13.0103 -12.5497 -12.5086 -12.2084 -12.0084 -11.8926 -11.4010 -10.1900 -10.1749 -10.1038 -10.0530 -9.9383 -9.9249 -9.8654 -9.6527 2.7966 4.0088 4.4851 4.8423 5.1823 6.1592 6.4590 7.1656 7.9607 8.2654 8.5638 9.1363 9.2539 9.3598 9.5476 9.6093 22.5788 22.7954 23.1262 23.2576 23.8153 23.8456 24.1090 24.9133 25.0566 25.1925 25.4585 25.7769 26.3138 26.9949 27.2484 27.4103 27.8704 27.9660 28.3559 28.9765 29.2515 29.7877 30.0227 30.8359 30.9373 31.2596 31.6612 32.2280 32.5523 32.8688 33.1829 33.3635 33.8425 34.5883 34.9636 36.4168 37.3565 37.9866 39.2097 40.0808 46.2447 46.8652 48.1392 48.2249 48.2501 48.2711 48.4166 48.4675 48.5404 48.5720 48.5902 48.7128 48.7479 48.8261 48.8949 48.9956 49.0766 49.1998 49.2962 49.4245 49.5252 50.0081 50.2106 52.3063 52.6036 53.0109 53.4218 53.4752 54.4762 54.9062 55.3075 56.1925 67.7375 68.1226 68.5983 69.2690 69.5666 69.8297 69.9849 71.0947 73.2970 73.8086 74.0046 74.2569 74.3920 74.7347 74.8473 75.3788 686.7787 688.3212 691.8080 693.1184 694.2645 694.8028 695.5692 696.7331 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.910922 0.457837 0.457252 0.460407 0.468791 -0.942207 0.445832 -0.948334 0.442991 0.451381 0.451232 -0.907512 0.464995 -0.899770 0.464898 -0.898607 0.468238 0.463556 -0.933099 0.453160 0.453341 -0.899477 0.470746 0.465270 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9109 0.5422 0.5427 0.5396 0.5312 8.9422 0.5542 8.9483 0.5570 0.5486 0.5488 8.9075 0.5350 8.8998 0.5351 8.8986 0.5318 0.5364 8.9331 0.5468 0.5467 8.8995 0.5293 0.5347 8.0000 1.0000 1.0000 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 -0.9109 0.4578 0.4573 0.4604 0.4688 -0.9422 0.4458 -0.9483 0.4430 0.4514 0.4512 -0.9075 0.4650 -0.8998 0.4649 -0.8986 0.4682 0.4636 -0.9331 0.4532 0.4533 -0.8995 0.4707 0.4653 1.6261 0.8136 0.7753 0.7734 0.7660 1.5986 0.8290 1.5856 0.8304 0.8202 0.8185 1.6394 0.8059 1.6788 0.8075 1.6849 0.7662 0.8117 1.6142 0.8169 0.8146 1.6833 0.7640 0.8102 1.6261 0.8136 0.7753 0.7734 0.7660 1.5986 0.8290 1.5856 0.8304 0.8202 0.8185 1.6394 0.8059 1.6788 0.8075 1.6849 0.7662 0.8117 1.6142 0.8169 0.8146 1.6833 0.7640 0.8102 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 0.6807 0.7770 0.1405 0.1318 0.7721 0.7632 0.6780 0.6949 0.1792 0.1518 0.6911 0.6969 0.1229 0.1188 0.6739 0.1619 0.1316 0.6433 0.1142 0.7645 0.6262 0.1227 0.6950 0.7002 0.1749 0.7612 0.6327 0 1 0 2 0 8 1 15 3 11 4 13 5 6 5 9 5 17 6 7 7 8 7 10 9 13 10 21 11 12 11 14 12 21 13 14 13 20 15 16 15 17 15 19 18 19 18 20 18 23 21 22 21 23 -0.009322629 -610.240416189082 -0.41634 0.02140 -0.39494 0.86169 -0.06707 0.79462 -0.56224 -0.25686 -0.81910 1.20761 3.06951