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:1.0468,.6231,-1.6386;1.0557,1.0221,-.7414;.2255,.1134,-1.6987;-1.2734,-1.1116,-.5153;-1.8418,.8506,-1.3021;.9739,1.36,.9654;.076,1.4451,1.3181;-1.1275,-1.3727,1.0828;-.1808,-1.449,1.2902;1.3029,.5068,1.2898;-1.4089,-.5155,1.4436;-1.3456,-.8387,-1.473;-1.9172,-1.4795,-1.8957;-1.9354,1.7771,-1.004;-1.1323,2.2229,-1.2873;-1.7489,1.2857,1.6037;-2.3843,1.7701,2.1308;-1.9191,1.5272,.6596;2.5646,-1.4601,-1.0167;2.1391,-.6262,-1.3438;2.2792,-2.1545,-1.612;1.6177,-1.3124,1.4576;2.251,-1.6832,2.0722;2.0072,-1.4225,.5543; 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 511.3830887193 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 3.101e-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:1.0468,.6231,-1.6386;1.0557,1.0221,-.7414;.2255,.1134,-1.6987;-1.2734,-1.1116,-.5153;-1.8418,.8506,-1.3021;.9739,1.36,.9654;.076,1.4451,1.3181;-1.1275,-1.3727,1.0828;-.1808,-1.449,1.2902;1.3029,.5068,1.2898;-1.4089,-.5155,1.4436;-1.3456,-.8387,-1.473;-1.9172,-1.4795,-1.8957;-1.9354,1.7771,-1.004;-1.1323,2.2229,-1.2873;-1.7489,1.2857,1.6037;-2.3843,1.7701,2.1308;-1.9191,1.5272,.6596;2.5646,-1.4601,-1.0167;2.1391,-.6262,-1.3438;2.2792,-2.1545,-1.612;1.6177,-1.3124,1.4576;2.251,-1.6832,2.0722;2.0072,-1.4225,.5543; 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 1698 GEPOL Volume 918.0664 GEPOL Surface-area 720.9634 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30145635 511.38308872 -1121.68454507 -1860.35904125 738.67449618 -0.05543494 -1216.86012873 606.55867238 2.00617052 39.999857911139 39.999857911139 79.999715822278 -40.104369003436 -3.581122906232 -43.685491909669 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 -530.1882 -530.1775 -530.1526 -530.1423 -529.9892 -529.9306 -529.8093 -529.8008 -30.6109 -30.3553 -30.1412 -30.0779 -29.9280 -29.8012 -29.5424 -29.3841 -16.5549 -16.3133 -16.2252 -15.9618 -15.9228 -15.7860 -15.7107 -15.5132 -13.5726 -13.2690 -12.5970 -12.2666 -11.9446 -11.9067 -11.7464 -11.1679 -10.1955 -10.1513 -10.1137 -10.0247 -9.9907 -9.9227 -9.7691 -9.6370 2.9389 4.1923 4.4893 4.9677 5.1906 6.2761 6.6430 7.3629 8.0751 8.5466 8.9303 9.2770 9.5949 9.7334 9.8540 9.9393 22.5074 22.6447 22.7975 23.2827 23.5853 24.1405 24.3066 24.5496 24.7689 24.9504 25.4462 25.7838 25.8052 26.6141 26.7337 27.2760 27.5199 28.2103 28.3012 29.3185 29.4892 30.0745 30.2398 30.9266 31.5949 31.8350 32.3634 32.5028 33.1609 33.3057 33.5853 34.2695 34.4038 34.9539 35.7686 36.9401 37.2992 37.5979 38.9602 39.6251 46.1115 46.9183 48.1567 48.2995 48.3655 48.4550 48.4753 48.5587 48.5916 48.6657 48.6862 48.7304 48.7625 48.7825 48.8914 48.9385 49.0941 49.2338 49.2534 49.4720 49.6083 50.5807 50.9365 52.1767 53.1607 53.5184 53.7044 53.9853 54.3253 54.6629 55.2893 55.3406 67.8153 68.5809 69.1484 69.4936 70.1919 70.3038 70.8483 71.2075 73.9258 74.4261 74.5624 75.0524 75.3719 75.7835 76.0850 76.4610 686.9033 688.7817 691.7542 693.7274 694.7742 695.0861 695.9764 697.0973 -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 -0.947691 0.455170 0.453910 0.468967 0.465190 -0.941366 0.451567 -0.938953 0.461503 0.452523 0.457887 -0.915057 0.467754 -0.910349 0.458423 -0.909025 0.467990 0.469622 -0.919985 0.462589 0.459508 -0.907305 0.467924 0.469203 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 8.9477 0.5448 0.5461 0.5310 0.5348 8.9414 0.5484 8.9390 0.5385 0.5475 0.5421 8.9151 0.5322 8.9103 0.5416 8.9090 0.5320 0.5304 8.9200 0.5374 0.5405 8.9073 0.5321 0.5308 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 -0.9477 0.4552 0.4539 0.4690 0.4652 -0.9414 0.4516 -0.9390 0.4615 0.4525 0.4579 -0.9151 0.4678 -0.9103 0.4584 -0.9090 0.4680 0.4696 -0.9200 0.4626 0.4595 -0.9073 0.4679 0.4692 1.6003 0.8219 0.8178 0.8059 0.8082 1.5974 0.8205 1.6111 0.8111 0.8179 0.8126 1.6608 0.7672 1.6367 0.7822 1.6676 0.7674 0.8018 1.6221 0.8125 0.7744 1.6717 0.7667 0.8053 1.6003 0.8219 0.8178 0.8059 0.8082 1.5974 0.8205 1.6111 0.8111 0.8179 0.8126 1.6608 0.7672 1.6367 0.7822 1.6676 0.7674 0.8018 1.6221 0.8125 0.7744 1.6717 0.7667 0.8053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6626 0.6978 0.1719 0.1565 0.1076 0.1892 0.6126 0.1388 0.6650 0.6977 0.6934 0.1181 0.6840 0.6894 0.1238 0.1217 0.1206 0.7630 0.7644 0.1668 0.7631 0.6314 0.6404 0.7730 0.1742 0.7636 0.6269 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 21 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009752426 -610.235385186115 -0.67608 -0.16390 -0.83999 -0.92206 -0.10314 -1.02520 0.33964 0.06758 0.40722 1.38652 3.52426 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:1.0655,.6531,-1.638;1.0108,1.0164,-.7227;.2654,.1068,-1.7348;-1.2747,-1.1189,-.5148;-1.8646,.8504,-1.2827;1.0251,1.3972,1.0079;.0974,1.4666,1.2997;-1.1419,-1.3974,1.1013;-.1858,-1.4505,1.2895;1.3032,.5045,1.2882;-1.4172,-.5202,1.4271;-1.3374,-.8341,-1.4688;-1.9068,-1.4721,-1.9087;-1.9961,1.7893,-1.0281;-1.1698,2.2228,-1.2698;-1.7456,1.2882,1.5925;-2.3739,1.7725,2.1359;-1.9181,1.5532,.6551;2.616,-1.447,-1.0292;2.1038,-.6558,-1.3458;2.2943,-2.1763,-1.5716;1.6236,-1.3123,1.4442;2.2479,-1.6883,2.0713;2.0029,-1.4703,.542; 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 507.4451678643 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 3.190e-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 0.008 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:1.0655,.6531,-1.638;1.0108,1.0164,-.7227;.2654,.1068,-1.7348;-1.2747,-1.1189,-.5148;-1.8646,.8504,-1.2827;1.0251,1.3972,1.0079;.0974,1.4666,1.2997;-1.1419,-1.3974,1.1013;-.1858,-1.4505,1.2895;1.3032,.5045,1.2882;-1.4172,-.5202,1.4271;-1.3374,-.8341,-1.4688;-1.9068,-1.4721,-1.9087;-1.9961,1.7893,-1.0281;-1.1698,2.2228,-1.2698;-1.7456,1.2882,1.5925;-2.3739,1.7725,2.1359;-1.9181,1.5532,.6551;2.616,-1.447,-1.0292;2.1038,-.6558,-1.3458;2.2943,-2.1763,-1.5716;1.6236,-1.3123,1.4442;2.2479,-1.6883,2.0713;2.0029,-1.4703,.542; 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 1711 GEPOL Volume 923.5278 GEPOL Surface-area 728.3354 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30343018 507.44516786 -1117.74859804 -1852.24785583 734.49925778 -0.06032849 -1216.73453686 606.43110668 2.00638543 39.999887639732 39.999887639732 79.999775279464 -40.085051254663 -3.577928548325 -43.662979802989 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 -530.2153 -530.1987 -530.1795 -530.1698 -530.0462 -529.9743 -529.9065 -529.8779 -30.5652 -30.3286 -30.1118 -30.0521 -29.9072 -29.7782 -29.5295 -29.3937 -16.4382 -16.2202 -16.1260 -15.8734 -15.8266 -15.7270 -15.6275 -15.4688 -13.5487 -13.2195 -12.5634 -12.3225 -12.0490 -11.9319 -11.8000 -11.2518 -10.1750 -10.1392 -10.1009 -10.0398 -9.9857 -9.9134 -9.8240 -9.7188 2.8310 4.1187 4.4195 4.9189 5.1352 6.2230 6.6046 7.2046 8.0076 8.4592 8.8612 9.1608 9.4584 9.5134 9.7231 9.8083 22.4660 22.7122 22.9243 23.2930 23.6259 24.2187 24.3495 24.5015 24.8004 25.0123 25.4808 25.8000 25.9708 26.6729 26.7862 27.2267 27.6131 28.1577 28.3009 29.1340 29.4263 29.9042 30.1099 30.7080 31.3742 31.7079 32.1508 32.3499 33.0492 33.2369 33.3206 34.2055 34.4087 34.7705 35.5394 37.0569 37.4147 37.6010 39.1328 39.9445 46.0255 46.9209 48.1611 48.3011 48.3677 48.4476 48.5282 48.5541 48.5636 48.6420 48.6928 48.7274 48.7668 48.7892 48.8946 48.9976 49.0984 49.2149 49.2827 49.3454 49.6418 50.3553 50.6234 52.2184 53.0070 53.4824 53.6443 54.0097 54.3836 54.8223 55.0639 55.5291 67.7635 68.4918 69.0873 69.2862 69.7923 70.1370 70.4417 70.9374 73.5753 73.9849 74.2385 74.8060 74.9006 75.3952 75.5524 75.9495 686.7779 688.6631 691.8352 693.8804 694.5322 694.8066 696.1374 696.9459 -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 -0.942312 0.450768 0.454696 0.467344 0.463732 -0.939140 0.449896 -0.938356 0.460187 0.451603 0.456779 -0.912029 0.467894 -0.909643 0.457506 -0.907439 0.468554 0.467750 -0.917481 0.459514 0.458363 -0.904683 0.468706 0.467792 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 8.9423 0.5492 0.5453 0.5327 0.5363 8.9391 0.5501 8.9384 0.5398 0.5484 0.5432 8.9120 0.5321 8.9096 0.5425 8.9074 0.5314 0.5323 8.9175 0.5405 0.5416 8.9047 0.5313 0.5322 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 -0.9423 0.4508 0.4547 0.4673 0.4637 -0.9391 0.4499 -0.9384 0.4602 0.4516 0.4568 -0.9120 0.4679 -0.9096 0.4575 -0.9074 0.4686 0.4677 -0.9175 0.4595 0.4584 -0.9047 0.4687 0.4678 1.6054 0.8260 0.8144 0.8078 0.8095 1.6005 0.8207 1.6117 0.8115 0.8187 0.8133 1.6643 0.7669 1.6379 0.7823 1.6680 0.7668 0.8039 1.6252 0.8158 0.7748 1.6745 0.7660 0.8064 1.6054 0.8260 0.8144 0.8078 0.8095 1.6005 0.8207 1.6117 0.8115 0.8187 0.8133 1.6643 0.7669 1.6379 0.7823 1.6680 0.7668 0.8039 1.6252 0.8158 0.7748 1.6745 0.7660 0.8064 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6654 0.7000 0.1739 0.1581 0.1053 0.1873 0.6168 0.1399 0.6661 0.7015 0.6929 0.1155 0.6860 0.6904 0.1226 0.1231 0.1207 0.7630 0.7660 0.1670 0.7628 0.6338 0.6419 0.7750 0.1740 0.7629 0.6293 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 21 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009664968 -610.238554765657 -0.83531 -0.15248 -0.98779 -1.10991 -0.10602 -1.21593 0.32837 0.05948 0.38785 1.61389 4.10218 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:1.089,.6561,-1.6417;1.0267,1.0047,-.7218;.2746,.1345,-1.7467;-1.2774,-1.13,-.5174;-1.8946,.8498,-1.2845;1.0688,1.4148,1.0286;.1329,1.4853,1.296;-1.1645,-1.4175,1.1206;-.202,-1.4603,1.2881;1.3154,.5038,1.2917;-1.4243,-.5236,1.4207;-1.3325,-.8269,-1.4639;-1.8929,-1.4621,-1.9239;-2.0664,1.7907,-1.0497;-1.2283,2.227,-1.2519;-1.7268,1.298,1.5782;-2.3451,1.7761,2.1422;-1.9476,1.5454,.6468;2.6498,-1.4536,-1.0401;2.1259,-.6668,-1.3365;2.2682,-2.1872,-1.5463;1.613,-1.3264,1.4248;2.2172,-1.692,2.0817;2.0451,-1.4615,.5447; 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 504.5015224809 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 3.281e-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 0.024 sec Total time needed 0.032 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:1.089,.6561,-1.6417;1.0267,1.0047,-.7218;.2746,.1345,-1.7467;-1.2774,-1.13,-.5174;-1.8946,.8498,-1.2845;1.0688,1.4148,1.0286;.1329,1.4853,1.296;-1.1645,-1.4175,1.1206;-.202,-1.4603,1.2881;1.3154,.5038,1.2917;-1.4243,-.5236,1.4207;-1.3325,-.8269,-1.4639;-1.8929,-1.4621,-1.9239;-2.0664,1.7907,-1.0497;-1.2283,2.227,-1.2519;-1.7268,1.298,1.5782;-2.3451,1.7761,2.1422;-1.9476,1.5454,.6468;2.6498,-1.4536,-1.0401;2.1259,-.6668,-1.3365;2.2682,-2.1872,-1.5463;1.613,-1.3264,1.4248;2.2172,-1.692,2.0817;2.0451,-1.4615,.5447; 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 1721 GEPOL Volume 928.1053 GEPOL Surface-area 734.4709 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30334205 504.50152248 -1114.80486453 -1846.25485328 731.44998874 -0.06268960 -1216.68518849 606.38184644 2.00646704 39.999921101845 39.999921101845 79.999842203690 -40.077000987364 -3.575935358574 -43.652936345938 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 -530.2344 -530.2180 -530.1993 -530.1900 -530.0702 -529.9705 -529.9327 -529.8811 -30.5392 -30.3248 -30.1044 -30.0386 -29.9012 -29.7710 -29.5279 -29.4136 -16.3450 -16.1680 -16.0763 -15.8103 -15.7577 -15.6753 -15.6167 -15.4278 -13.5274 -13.2054 -12.5553 -12.3839 -12.0806 -11.9737 -11.8291 -11.2946 -10.1793 -10.1473 -10.1072 -10.0341 -9.9864 -9.9019 -9.8304 -9.7464 2.7640 4.0674 4.3845 4.8932 5.0949 6.1699 6.5652 7.1441 7.9628 8.3913 8.7685 9.0843 9.3235 9.4428 9.6263 9.7752 22.4609 22.7239 22.9657 23.2783 23.6577 24.1951 24.3194 24.4731 24.8767 25.0311 25.5139 25.8258 26.0724 26.7247 26.8492 27.2123 27.6457 28.1424 28.3303 29.0353 29.3946 29.7655 30.1203 30.5510 31.2526 31.6411 32.0242 32.2647 33.0621 33.1238 33.2011 33.9963 34.2949 34.6064 35.3350 37.0637 37.3790 37.6582 39.1350 40.0728 46.0119 46.9597 48.1341 48.2794 48.3500 48.4234 48.5093 48.5525 48.5704 48.6408 48.6907 48.7293 48.7896 48.8265 48.8912 48.9927 49.0960 49.2454 49.3180 49.3423 49.5940 50.1666 50.5088 52.1484 52.9717 53.4076 53.6062 54.0253 54.4235 54.8481 55.1168 55.6091 67.7015 68.2764 68.9135 69.1114 69.6370 70.0238 70.1628 70.7953 73.5016 73.8646 74.0494 74.4642 74.6136 75.1566 75.3875 75.5835 686.7518 688.5791 691.8599 693.8835 694.3442 694.6604 696.0943 696.7550 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 -0.939229 0.448390 0.454591 0.465866 0.463030 -0.938111 0.449101 -0.938124 0.459078 0.450290 0.455150 -0.909535 0.468257 -0.909169 0.456922 -0.904831 0.468530 0.465799 -0.915766 0.459123 0.458002 -0.903227 0.468582 0.467280 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 8.9392 0.5516 0.5454 0.5341 0.5370 8.9381 0.5509 8.9381 0.5409 0.5497 0.5449 8.9095 0.5317 8.9092 0.5431 8.9048 0.5315 0.5342 8.9158 0.5409 0.5420 8.9032 0.5314 0.5327 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 -0.9392 0.4484 0.4546 0.4659 0.4630 -0.9381 0.4491 -0.9381 0.4591 0.4503 0.4551 -0.9095 0.4683 -0.9092 0.4569 -0.9048 0.4685 0.4658 -0.9158 0.4591 0.4580 -0.9032 0.4686 0.4673 1.6073 0.8274 0.8136 0.8096 0.8095 1.6007 0.8205 1.6114 0.8120 0.8192 0.8145 1.6665 0.7665 1.6382 0.7816 1.6703 0.7667 0.8060 1.6272 0.8162 0.7750 1.6756 0.7660 0.8068 1.6073 0.8274 0.8136 0.8096 0.8095 1.6007 0.8205 1.6114 0.8120 0.8192 0.8145 1.6665 0.7665 1.6382 0.7816 1.6703 0.7667 0.8060 1.6272 0.8162 0.7750 1.6756 0.7660 0.8068 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6708 0.7034 0.1712 0.1552 0.1027 0.1843 0.6219 0.1396 0.6671 0.7047 0.6945 0.1135 0.6879 0.6922 0.1218 0.1224 0.1205 0.7629 0.7682 0.1656 0.7630 0.6378 0.6454 0.7757 0.1728 0.7631 0.6312 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 21 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009572569 -610.239468925684 -0.88811 -0.14767 -1.03579 -1.10502 -0.10915 -1.21417 0.39059 0.04432 0.43491 1.65415 4.20452 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:1.1099,.6609,-1.6483;1.0594,1.0064,-.7312;.2852,.1559,-1.7436;-1.2903,-1.1333,-.5228;-1.9374,.8439,-1.2984;1.0982,1.4235,1.0361;.1648,1.494,1.3004;-1.1845,-1.4304,1.1357;-.22,-1.4707,1.2904;1.3426,.5178,1.3034;-1.4336,-.5319,1.4278;-1.3281,-.8185,-1.4634;-1.8778,-1.4498,-1.9417;-2.1273,1.7784,-1.0603;-1.2977,2.2264,-1.2587;-1.7072,1.2999,1.5719;-2.3124,1.775,2.1528;-1.9515,1.555,.6501;2.6699,-1.4585,-1.0389;2.1555,-.6735,-1.3389;2.2818,-2.1915,-1.5307;1.5986,-1.326,1.4185;2.19,-1.6946,2.0844;2.0359,-1.48,.5449; 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 502.6777528449 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 3.360e-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 0.018 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" 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:1.1099,.6609,-1.6483;1.0594,1.0064,-.7312;.2852,.1559,-1.7436;-1.2903,-1.1333,-.5228;-1.9374,.8439,-1.2984;1.0982,1.4235,1.0361;.1648,1.494,1.3004;-1.1845,-1.4304,1.1357;-.22,-1.4707,1.2904;1.3426,.5178,1.3034;-1.4336,-.5319,1.4278;-1.3281,-.8185,-1.4634;-1.8778,-1.4498,-1.9417;-2.1273,1.7784,-1.0603;-1.2977,2.2264,-1.2587;-1.7072,1.2999,1.5719;-2.3124,1.775,2.1528;-1.9515,1.555,.6501;2.6699,-1.4585,-1.0389;2.1555,-.6735,-1.3389;2.2818,-2.1915,-1.5307;1.5986,-1.326,1.4185;2.19,-1.6946,2.0844;2.0359,-1.48,.5449; 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 1729 GEPOL Volume 929.7891 GEPOL Surface-area 736.7677 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30300861 502.67775284 -1112.98076145 -1842.60689455 729.62613309 -0.06291905 -1216.72242936 606.41942075 2.00640413 39.999923117747 39.999923117747 79.999846235493 -40.081963843086 -3.575254926512 -43.657218769598 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 -530.2374 -530.2281 -530.2190 -530.1645 -530.0412 -529.9530 -529.9240 -529.8427 -30.5397 -30.3441 -30.1167 -30.0480 -29.9215 -29.8057 -29.5463 -29.4552 -16.3036 -16.1553 -16.0615 -15.8028 -15.7748 -15.6866 -15.6510 -15.4603 -13.5064 -13.1946 -12.5506 -12.4086 -12.1019 -11.9905 -11.8356 -11.3067 -10.1786 -10.1596 -10.1090 -10.0338 -10.0035 -9.8955 -9.8315 -9.7546 2.7561 4.0680 4.3859 4.9085 5.1243 6.1534 6.5442 7.1298 7.9722 8.3742 8.7204 9.0567 9.2772 9.4128 9.5787 9.7319 22.4875 22.7766 22.9744 23.2224 23.6878 24.1715 24.3210 24.4970 24.9614 25.0848 25.5548 25.8761 26.1152 26.7681 26.9208 27.2567 27.6805 28.1370 28.3113 28.9659 29.4244 29.6307 30.0973 30.5202 31.1742 31.5916 31.9708 32.1706 32.9860 33.0781 33.1787 33.8920 34.1401 34.4550 35.2550 37.0838 37.3113 37.6728 39.1720 40.0274 46.0420 47.0017 48.1259 48.2596 48.3145 48.4169 48.4857 48.5362 48.5651 48.6244 48.6681 48.7260 48.7849 48.8162 48.8784 48.9663 49.0880 49.2458 49.2932 49.3390 49.5600 50.0780 50.4494 52.0837 52.9530 53.3731 53.6554 54.0463 54.4491 54.7935 55.1491 55.6401 67.7464 68.2208 68.9278 69.0223 69.5369 69.9818 70.0566 70.7307 73.4892 73.7998 74.0457 74.3599 74.5029 75.1189 75.3105 75.4212 686.7475 688.5451 691.8008 693.7968 694.2124 694.5366 695.9876 696.5940 -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 -0.938103 0.447360 0.453886 0.464839 0.462792 -0.937445 0.448557 -0.938359 0.457898 0.449889 0.454182 -0.907285 0.468478 -0.909091 0.456717 -0.902910 0.468274 0.464669 -0.914184 0.458594 0.458132 -0.901869 0.468271 0.466709 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 8.9381 0.5526 0.5461 0.5352 0.5372 8.9374 0.5514 8.9384 0.5421 0.5501 0.5458 8.9073 0.5315 8.9091 0.5433 8.9029 0.5317 0.5353 8.9142 0.5414 0.5419 8.9019 0.5317 0.5333 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 -0.9381 0.4474 0.4539 0.4648 0.4628 -0.9374 0.4486 -0.9384 0.4579 0.4499 0.4542 -0.9073 0.4685 -0.9091 0.4567 -0.9029 0.4683 0.4647 -0.9142 0.4586 0.4581 -0.9019 0.4683 0.4667 1.6069 0.8280 0.8140 0.8109 0.8097 1.6001 0.8207 1.6100 0.8129 0.8195 0.8152 1.6688 0.7662 1.6375 0.7805 1.6720 0.7667 0.8073 1.6290 0.8172 0.7748 1.6771 0.7661 0.8073 1.6069 0.8280 0.8140 0.8109 0.8097 1.6001 0.8207 1.6100 0.8129 0.8195 0.8152 1.6688 0.7662 1.6375 0.7805 1.6720 0.7667 0.8073 1.6290 0.8172 0.7748 1.6771 0.7661 0.8073 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6758 0.7061 0.1675 0.1519 0.1012 0.1807 0.6271 0.1389 0.6689 0.7073 0.6969 0.1120 0.6896 0.6941 0.1217 0.1213 0.1200 0.7629 0.7698 0.1634 0.7634 0.6417 0.6503 0.7757 0.1707 0.7635 0.6340 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 21 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009482479 -610.240025589257 -0.88606 -0.14367 -1.02973 -1.08996 -0.11540 -1.20536 0.40425 0.03219 0.43644 1.64430 4.17948 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:1.1242,.6739,-1.6523;1.0892,1.0216,-.7382;.2988,.1689,-1.7345;-1.2981,-1.1299,-.5336;-1.9792,.8367,-1.3046;1.1296,1.4334,1.0474;.1927,1.5081,1.2961;-1.202,-1.4356,1.1439;-.2395,-1.4838,1.2957;1.3598,.521,1.3048;-1.4433,-.5386,1.4386;-1.3253,-.8099,-1.4694;-1.8638,-1.4409,-1.9571;-2.1755,1.7664,-1.0638;-1.3595,2.2275,-1.2759;-1.6819,1.3052,1.5726;-2.2807,1.7767,2.1597;-1.9577,1.5393,.6552;2.6878,-1.4632,-1.0388;2.1762,-.6812,-1.3483;2.2933,-2.2046,-1.5086;1.5812,-1.3348,1.4158;2.1637,-1.705,2.0856;2.034,-1.4732,.5492; 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 501.0088669211 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 3.418e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 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:1.1242,.6739,-1.6523;1.0892,1.0216,-.7382;.2988,.1689,-1.7345;-1.2981,-1.1299,-.5336;-1.9792,.8367,-1.3046;1.1296,1.4334,1.0474;.1927,1.5081,1.2961;-1.202,-1.4356,1.1439;-.2395,-1.4838,1.2957;1.3598,.521,1.3048;-1.4433,-.5386,1.4386;-1.3253,-.8099,-1.4694;-1.8638,-1.4409,-1.9571;-2.1755,1.7664,-1.0638;-1.3595,2.2275,-1.2759;-1.6819,1.3052,1.5726;-2.2807,1.7767,2.1597;-1.9577,1.5393,.6552;2.6878,-1.4632,-1.0388;2.1762,-.6812,-1.3483;2.2933,-2.2046,-1.5086;1.5812,-1.3348,1.4158;2.1637,-1.705,2.0856;2.034,-1.4732,.5492; 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 1727 GEPOL Volume 931.5373 GEPOL Surface-area 739.1552 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30250166 501.00886692 -1111.31136858 -1839.25618365 727.94481508 -0.06319391 -1216.75257138 606.45006973 2.00635243 39.999926752022 39.999926752022 79.999853504044 -40.085859755902 -3.574558780114 -43.660418536016 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 -530.2363 -530.2299 -530.2277 -530.1356 -530.0652 -529.9250 -529.9160 -529.8496 -30.5446 -30.3577 -30.1403 -30.0550 -29.9370 -29.8215 -29.5727 -29.4775 -16.2949 -16.1687 -16.0652 -15.8199 -15.7966 -15.7092 -15.6711 -15.4737 -13.4872 -13.1685 -12.5530 -12.4093 -12.1053 -12.0053 -11.8388 -11.3134 -10.1818 -10.1756 -10.1186 -10.0283 -10.0205 -9.8904 -9.8397 -9.7612 2.7498 4.0643 4.3943 4.9205 5.1450 6.1136 6.5319 7.1101 7.9829 8.3490 8.6647 9.0250 9.2328 9.3617 9.5344 9.7027 22.5568 22.8328 22.9998 23.2296 23.7230 24.1819 24.3141 24.5166 25.0150 25.1378 25.6150 25.8850 26.1634 26.7857 26.9719 27.3105 27.7065 28.1161 28.2624 28.9050 29.4511 29.5453 30.1144 30.4777 31.0995 31.4973 31.9189 32.0527 32.9013 33.0921 33.1707 33.8013 34.0552 34.3289 35.2071 37.0303 37.2353 37.7104 39.2368 39.9792 46.0542 47.0085 48.1313 48.2489 48.2997 48.4100 48.4700 48.5270 48.5538 48.6093 48.6640 48.7223 48.7753 48.8132 48.8690 48.9378 49.0753 49.2479 49.2836 49.3425 49.5452 50.0468 50.4000 52.0422 52.9263 53.3499 53.7335 54.0726 54.4611 54.7478 55.1293 55.6578 67.7534 68.1210 68.8808 68.9880 69.5061 69.8824 70.0728 70.6612 73.5437 73.7318 74.0670 74.2402 74.4514 74.9634 75.1999 75.3427 686.7413 688.4851 691.7561 693.6904 694.1235 694.4488 695.8463 696.4231 -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 -0.937174 0.446469 0.453253 0.464129 0.462788 -0.937707 0.448348 -0.938292 0.457278 0.449104 0.453300 -0.905225 0.468714 -0.909233 0.456658 -0.901332 0.468072 0.463770 -0.913196 0.458061 0.458793 -0.900902 0.468182 0.466143 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 8.9372 0.5535 0.5467 0.5359 0.5372 8.9377 0.5517 8.9383 0.5427 0.5509 0.5467 8.9052 0.5313 8.9092 0.5433 8.9013 0.5319 0.5362 8.9132 0.5419 0.5412 8.9009 0.5318 0.5339 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 -0.9372 0.4465 0.4533 0.4641 0.4628 -0.9377 0.4483 -0.9383 0.4573 0.4491 0.4533 -0.9052 0.4687 -0.9092 0.4567 -0.9013 0.4681 0.4638 -0.9132 0.4581 0.4588 -0.9009 0.4682 0.4661 1.6062 0.8287 0.8144 0.8118 0.8097 1.5987 0.8207 1.6088 0.8134 0.8201 0.8159 1.6712 0.7658 1.6364 0.7799 1.6738 0.7667 0.8084 1.6299 0.8175 0.7741 1.6780 0.7661 0.8081 1.6062 0.8287 0.8144 0.8118 0.8097 1.5987 0.8207 1.6088 0.8134 0.8201 0.8159 1.6712 0.7658 1.6364 0.7799 1.6738 0.7667 0.8084 1.6299 0.8175 0.7741 1.6780 0.7661 0.8081 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6800 0.7077 0.1637 0.1490 0.1004 0.1769 0.6319 0.1382 0.6702 0.7085 0.6986 0.1113 0.6913 0.6962 0.1211 0.1204 0.1191 0.7629 0.7709 0.1612 0.7638 0.6450 0.6544 0.7750 0.1689 0.7637 0.6364 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 21 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009406215 -610.240306873782 -0.90720 -0.14227 -1.04947 -1.10529 -0.12344 -1.22873 0.39381 0.02306 0.41687 1.66881 4.24179 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:1.1296,.6812,-1.6549;1.1057,1.0344,-.7427;.3042,.1751,-1.7292;-1.3072,-1.1309,-.5387;-1.9921,.8283,-1.3022;1.1426,1.4381,1.0523;.2038,1.5129,1.293;-1.2123,-1.4417,1.1493;-.2488,-1.4923,1.2933;1.3715,.5259,1.3062;-1.448,-.5417,1.4398;-1.3216,-.8095,-1.473;-1.8501,-1.4413,-1.9697;-2.2052,1.7568,-1.0657;-1.3992,2.2357,-1.2849;-1.669,1.3052,1.5714;-2.2588,1.7789,2.1655;-1.9509,1.5436,.6599;2.6982,-1.4666,-1.0385;2.1913,-.6821,-1.3494;2.2912,-2.2116,-1.4941;1.5729,-1.3346,1.4153;2.1488,-1.7128,2.0857;2.0273,-1.4729,.5508; 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 500.0888388402 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 3.454e-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 0.009 sec Total time needed 0.017 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:1.1296,.6812,-1.6549;1.1057,1.0344,-.7427;.3042,.1751,-1.7292;-1.3072,-1.1309,-.5387;-1.9921,.8283,-1.3022;1.1426,1.4381,1.0523;.2038,1.5129,1.293;-1.2123,-1.4417,1.1493;-.2488,-1.4923,1.2933;1.3715,.5259,1.3062;-1.448,-.5417,1.4398;-1.3216,-.8095,-1.473;-1.8501,-1.4413,-1.9697;-2.2052,1.7568,-1.0657;-1.3992,2.2357,-1.2849;-1.669,1.3052,1.5714;-2.2588,1.7789,2.1655;-1.9509,1.5436,.6599;2.6982,-1.4666,-1.0385;2.1913,-.6821,-1.3494;2.2912,-2.2116,-1.4941;1.5729,-1.3346,1.4153;2.1488,-1.7128,2.0857;2.0273,-1.4729,.5508; 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 1725 GEPOL Volume 932.7413 GEPOL Surface-area 740.4755 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30223699 500.08883884 -1110.39107583 -1837.42417651 727.03310069 -0.06360952 -1216.75493710 606.45270011 2.00634763 39.999935126220 39.999935126220 79.999870252440 -40.085787043487 -3.574038895716 -43.659825939202 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 -530.2476 -530.2419 -530.2346 -530.1486 -530.0896 -529.9239 -529.9132 -529.8355 -30.5417 -30.3562 -30.1600 -30.0451 -29.9296 -29.8235 -29.5781 -29.4816 -16.2958 -16.1745 -16.0739 -15.8122 -15.7990 -15.7153 -15.6773 -15.4907 -13.4756 -13.1519 -12.5442 -12.4019 -12.1072 -12.0102 -11.8337 -11.3164 -10.1894 -10.1790 -10.1268 -10.0314 -10.0287 -9.8874 -9.8409 -9.7570 2.7406 4.0512 4.3918 4.9125 5.1378 6.0827 6.5182 7.0975 7.9754 8.3378 8.6269 9.0123 9.2092 9.3278 9.5071 9.6747 22.6019 22.8870 23.0051 23.2272 23.7304 24.1642 24.3193 24.5299 25.0378 25.1660 25.6512 25.8664 26.1586 26.7871 26.9721 27.3311 27.7185 28.1085 28.2246 28.8695 29.4223 29.5384 30.1024 30.4730 31.0594 31.4320 31.8830 31.9688 32.8093 33.0825 33.1622 33.7279 33.9720 34.2815 35.1425 37.0142 37.2122 37.7184 39.2860 40.0029 46.0472 47.0099 48.1457 48.2426 48.3016 48.4106 48.4746 48.5200 48.5477 48.6022 48.6573 48.7210 48.7793 48.8070 48.8554 48.9247 49.0765 49.2506 49.2945 49.3483 49.5398 50.0322 50.3675 52.0212 52.9111 53.3347 53.7669 54.0931 54.4681 54.7163 55.1552 55.6608 67.7747 68.0220 68.8147 68.9449 69.4567 69.7739 70.0547 70.6116 73.4932 73.6843 74.0727 74.2692 74.4111 74.8254 75.0953 75.2808 686.7178 688.4347 691.7326 693.6310 694.0845 694.4029 695.7559 696.3321 -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 -0.937241 0.446111 0.452885 0.463890 0.462689 -0.937873 0.448273 -0.938674 0.456826 0.448833 0.453023 -0.904035 0.469179 -0.910262 0.456805 -0.900145 0.468316 0.463473 -0.912662 0.457620 0.459192 -0.900234 0.468285 0.465724 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 8.9372 0.5539 0.5471 0.5361 0.5373 8.9379 0.5517 8.9387 0.5432 0.5512 0.5470 8.9040 0.5308 8.9103 0.5432 8.9001 0.5317 0.5365 8.9127 0.5424 0.5408 8.9002 0.5317 0.5343 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 -0.9372 0.4461 0.4529 0.4639 0.4627 -0.9379 0.4483 -0.9387 0.4568 0.4488 0.4530 -0.9040 0.4692 -0.9103 0.4568 -0.9001 0.4683 0.4635 -0.9127 0.4576 0.4592 -0.9002 0.4683 0.4657 1.6051 0.8289 0.8148 0.8120 0.8098 1.5979 0.8208 1.6077 0.8138 0.8204 0.8161 1.6728 0.7654 1.6345 0.7793 1.6753 0.7665 0.8089 1.6304 0.8179 0.7738 1.6787 0.7660 0.8086 1.6051 0.8289 0.8148 0.8120 0.8098 1.5979 0.8208 1.6077 0.8138 0.8204 0.8161 1.6728 0.7654 1.6345 0.7793 1.6753 0.7665 0.8089 1.6304 0.8179 0.7738 1.6787 0.7660 0.8086 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6818 0.7084 0.1615 0.1476 0.1001 0.1750 0.6341 0.1384 0.6700 0.7085 0.6995 0.1115 0.6920 0.6968 0.1210 0.1199 0.1188 0.7626 0.7713 0.1598 0.7637 0.6470 0.6569 0.7746 0.1677 0.7637 0.6381 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 21 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009367168 -610.240395784618 -0.90034 -0.14305 -1.04338 -1.08930 -0.12910 -1.21840 0.39172 0.02379 0.41551 1.65704 4.21187 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:1.1299,.6855,-1.6547;1.111,1.0427,-.7431;.306,.1764,-1.7251;-1.3066,-1.1335,-.5424;-1.9971,.8245,-1.3014;1.1492,1.4418,1.0548;.2085,1.5187,1.2883;-1.2175,-1.4439,1.1509;-.2534,-1.4964,1.2911;1.3742,.5275,1.305;-1.45,-.5415,1.4379;-1.3204,-.8078,-1.4746;-1.8382,-1.4443,-1.9775;-2.2165,1.7508,-1.0634;-1.4191,2.2407,-1.2935;-1.6565,1.308,1.5718;-2.2407,1.7822,2.1716;-1.9536,1.5369,.6623;2.6982,-1.4689,-1.0368;2.1958,-.6819,-1.3486;2.2913,-2.2121,-1.4908;1.568,-1.3337,1.4167;2.1393,-1.7191,2.0877;2.0224,-1.4745,.5532; 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 499.8561279474 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 3.472e-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 0.011 sec Total time needed 0.021 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:1.1299,.6855,-1.6547;1.111,1.0427,-.7431;.306,.1764,-1.7251;-1.3066,-1.1335,-.5424;-1.9971,.8245,-1.3014;1.1492,1.4418,1.0548;.2085,1.5187,1.2883;-1.2175,-1.4439,1.1509;-.2534,-1.4964,1.2911;1.3742,.5275,1.305;-1.45,-.5415,1.4379;-1.3204,-.8078,-1.4746;-1.8382,-1.4443,-1.9775;-2.2165,1.7508,-1.0634;-1.4191,2.2407,-1.2935;-1.6565,1.308,1.5718;-2.2407,1.7822,2.1716;-1.9536,1.5369,.6623;2.6982,-1.4689,-1.0368;2.1958,-.6819,-1.3486;2.2913,-2.2121,-1.4908;1.568,-1.3337,1.4167;2.1393,-1.7191,2.0877;2.0224,-1.4745,.5532; 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 1730 GEPOL Volume 933.0048 GEPOL Surface-area 740.7338 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30220552 499.85612795 -1110.15833347 -1836.97410420 726.81577073 -0.06370038 -1216.75165882 606.44945330 2.00635297 39.999938971468 39.999938971468 79.999877942936 -40.085378844351 -3.573907211031 -43.659286055382 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 -530.2607 -530.2499 -530.2495 -530.1390 -530.0808 -529.9196 -529.9112 -529.8312 -30.5394 -30.3567 -30.1645 -30.0395 -29.9224 -29.8221 -29.5751 -29.4768 -16.2969 -16.1806 -16.0769 -15.8156 -15.8028 -15.7208 -15.6741 -15.4954 -13.4732 -13.1437 -12.5429 -12.3933 -12.1050 -12.0064 -11.8239 -11.3118 -10.1930 -10.1835 -10.1313 -10.0328 -10.0259 -9.8848 -9.8384 -9.7506 2.7394 4.0486 4.3904 4.9122 5.1410 6.0695 6.5074 7.1016 7.9730 8.3393 8.6100 9.0084 9.2040 9.3124 9.5011 9.6621 22.6201 22.9077 23.0126 23.2291 23.7306 24.1581 24.3245 24.5334 25.0422 25.1763 25.6588 25.8476 26.1582 26.7762 26.9726 27.3424 27.7123 28.0937 28.2125 28.8531 29.4294 29.5422 30.0975 30.4685 31.0394 31.4058 31.8867 31.9404 32.7840 33.0729 33.1452 33.6967 33.9395 34.2763 35.1114 37.0027 37.1989 37.7248 39.3110 39.9925 46.0471 47.0135 48.1585 48.2436 48.3054 48.4065 48.4766 48.5169 48.5442 48.6004 48.6580 48.7245 48.7809 48.8058 48.8411 48.9205 49.0797 49.2489 49.2950 49.3562 49.5439 50.0428 50.3557 52.0101 52.9065 53.3342 53.7779 54.1059 54.4600 54.7072 55.1635 55.6649 67.7733 68.0132 68.8252 68.9427 69.4213 69.7396 70.0348 70.5798 73.5019 73.6632 74.0875 74.2072 74.3997 74.7914 75.0776 75.2475 686.7068 688.4242 691.7230 693.6003 694.0928 694.3891 695.7098 696.3006 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 -0.937626 0.445850 0.452649 0.463851 0.462875 -0.938539 0.448432 -0.938794 0.456641 0.448635 0.452720 -0.903527 0.469471 -0.910360 0.456806 -0.899897 0.468550 0.463727 -0.912235 0.457301 0.459271 -0.899974 0.468422 0.465752 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 8.9376 0.5541 0.5474 0.5361 0.5371 8.9385 0.5516 8.9388 0.5434 0.5514 0.5473 8.9035 0.5305 8.9104 0.5432 8.8999 0.5314 0.5363 8.9122 0.5427 0.5407 8.9000 0.5316 0.5342 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 -0.9376 0.4459 0.4526 0.4639 0.4629 -0.9385 0.4484 -0.9388 0.4566 0.4486 0.4527 -0.9035 0.4695 -0.9104 0.4568 -0.8999 0.4686 0.4637 -0.9122 0.4573 0.4593 -0.9000 0.4684 0.4658 1.6041 0.8291 0.8151 0.8120 0.8096 1.5971 0.8209 1.6072 0.8140 0.8206 0.8163 1.6737 0.7652 1.6341 0.7792 1.6763 0.7663 0.8086 1.6307 0.8182 0.7737 1.6792 0.7659 0.8085 1.6041 0.8291 0.8151 0.8120 0.8096 1.5971 0.8209 1.6072 0.8140 0.8206 0.8163 1.6737 0.7652 1.6341 0.7792 1.6763 0.7663 0.8086 1.6307 0.8182 0.7737 1.6792 0.7659 0.8085 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6822 0.7083 0.1605 0.1474 0.1004 0.1742 0.6350 0.1385 0.6697 0.7076 0.6998 0.1125 0.6921 0.6971 0.1211 0.1197 0.1188 0.7623 0.7716 0.1595 0.7635 0.6469 0.6581 0.7745 0.1670 0.7636 0.6387 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 21 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009355097 -610.240433153416 -0.89817 -0.14693 -1.04510 -1.09671 -0.13253 -1.22924 0.37052 0.02329 0.39380 1.66082 4.22148 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:1.1283,.6889,-1.6522;1.1115,1.0472,-.7405;.306,.1769,-1.7206;-1.3055,-1.1358,-.5452;-1.9984,.8216,-1.2998;1.1499,1.4439,1.0564;.208,1.5204,1.2857;-1.2188,-1.4447,1.1491;-.2546,-1.4979,1.2886;1.3742,.5288,1.3042;-1.4509,-.5424,1.4358;-1.3179,-.8069,-1.4764;-1.8254,-1.448,-1.9848;-2.2203,1.7458,-1.0596;-1.4311,2.2424,-1.3025;-1.6482,1.3079,1.5713;-2.2267,1.784,2.1754;-1.95,1.5375,.664;2.6969,-1.4691,-1.0376;2.1945,-.6818,-1.3486;2.2805,-2.2132,-1.4851;1.5656,-1.3324,1.4171;2.1322,-1.7239,2.0894;2.0242,-1.471,.5552; 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 500.0029722463 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 3.477e-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 0.022 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:1.1283,.6889,-1.6522;1.1115,1.0472,-.7405;.306,.1769,-1.7206;-1.3055,-1.1358,-.5452;-1.9984,.8216,-1.2998;1.1499,1.4439,1.0564;.208,1.5204,1.2857;-1.2188,-1.4447,1.1491;-.2546,-1.4979,1.2886;1.3742,.5288,1.3042;-1.4509,-.5424,1.4358;-1.3179,-.8069,-1.4764;-1.8254,-1.448,-1.9848;-2.2203,1.7458,-1.0596;-1.4311,2.2424,-1.3025;-1.6482,1.3079,1.5713;-2.2267,1.784,2.1754;-1.95,1.5375,.664;2.6969,-1.4691,-1.0376;2.1945,-.6818,-1.3486;2.2805,-2.2132,-1.4851;1.5656,-1.3324,1.4171;2.1322,-1.7239,2.0894;2.0242,-1.471,.5552; 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 1727 GEPOL Volume 932.8752 GEPOL Surface-area 740.4540 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30231378 500.00297225 -1110.30528602 -1837.27779057 726.97250455 -0.06377588 -1216.74708214 606.44476836 2.00636092 39.999940360559 39.999940360559 79.999880721117 -40.084914004827 -3.573968350251 -43.658882355078 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 -530.2674 -530.2542 -530.2535 -530.1294 -530.0922 -529.9078 -529.9040 -529.8226 -30.5397 -30.3536 -30.1673 -30.0337 -29.9207 -29.8166 -29.5725 -29.4685 -16.2994 -16.1782 -16.0785 -15.8147 -15.7987 -15.7176 -15.6757 -15.4959 -13.4760 -13.1395 -12.5439 -12.3914 -12.1030 -12.0063 -11.8168 -11.3057 -10.1945 -10.1837 -10.1331 -10.0329 -10.0248 -9.8825 -9.8342 -9.7445 2.7431 4.0451 4.3909 4.9139 5.1347 6.0664 6.5049 7.1114 7.9815 8.3418 8.6062 9.0167 9.2166 9.3149 9.5111 9.6604 22.6181 22.9207 23.0071 23.2239 23.7275 24.1516 24.3208 24.5270 25.0388 25.1718 25.6557 25.8387 26.1614 26.7715 26.9645 27.3438 27.7141 28.0900 28.2078 28.8508 29.4449 29.5632 30.1042 30.4821 31.0412 31.4080 31.9003 31.9356 32.7686 33.0610 33.1349 33.6801 33.9207 34.2915 35.1052 37.0179 37.2005 37.7349 39.3419 39.9865 46.0521 47.0241 48.1648 48.2467 48.3082 48.4020 48.4777 48.5175 48.5464 48.6015 48.6589 48.7251 48.7813 48.8046 48.8328 48.9215 49.0817 49.2516 49.2859 49.3598 49.5478 50.0575 50.3442 52.0089 52.9073 53.3444 53.7786 54.1083 54.4556 54.6980 55.1692 55.6681 67.8010 67.9980 68.8142 68.9629 69.4171 69.7365 70.0399 70.5842 73.5053 73.6401 74.1207 74.2296 74.4075 74.7655 75.0975 75.2515 686.7124 688.4293 691.7209 693.5986 694.1268 694.4044 695.7002 696.3115 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 -0.938011 0.445620 0.452472 0.463991 0.463017 -0.939020 0.448596 -0.938760 0.456538 0.448487 0.452650 -0.903406 0.469609 -0.910348 0.456822 -0.899848 0.468678 0.464171 -0.912038 0.457100 0.459382 -0.899855 0.468478 0.465677 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 8.9380 0.5544 0.5475 0.5360 0.5370 8.9390 0.5514 8.9388 0.5435 0.5515 0.5473 8.9034 0.5304 8.9103 0.5432 8.8998 0.5313 0.5358 8.9120 0.5429 0.5406 8.8999 0.5315 0.5343 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 -0.9380 0.4456 0.4525 0.4640 0.4630 -0.9390 0.4486 -0.9388 0.4565 0.4485 0.4527 -0.9034 0.4696 -0.9103 0.4568 -0.8998 0.4687 0.4642 -0.9120 0.4571 0.4594 -0.8999 0.4685 0.4657 1.6035 0.8294 0.8154 0.8117 0.8095 1.5967 0.8210 1.6071 0.8141 0.8207 0.8164 1.6741 0.7651 1.6341 0.7791 1.6770 0.7662 0.8081 1.6310 0.8183 0.7736 1.6794 0.7658 0.8085 1.6035 0.8294 0.8154 0.8117 0.8095 1.5967 0.8210 1.6071 0.8141 0.8207 0.8164 1.6741 0.7651 1.6341 0.7791 1.6770 0.7662 0.8081 1.6310 0.8183 0.7736 1.6794 0.7658 0.8085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6821 0.7078 0.1603 0.1478 0.1010 0.1741 0.6349 0.1385 0.6695 0.7064 0.7000 0.1138 0.6920 0.6973 0.1214 0.1196 0.1188 0.7622 0.7718 0.1595 0.7633 0.6465 0.6585 0.7744 0.1670 0.7635 0.6387 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 21 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009359025 -610.240458487455 -0.90107 -0.15101 -1.05209 -1.10035 -0.13359 -1.23394 0.36210 0.02476 0.38686 1.66708 4.23739 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:1.1248,.6882,-1.6494;1.1047,1.0447,-.7369;.3027,.1761,-1.7205;-1.3019,-1.1361,-.5445;-1.992,.8216,-1.2976;1.1438,1.4426,1.0548;.2025,1.5176,1.2869;-1.2148,-1.4428,1.1455;-.2512,-1.4958,1.2885;1.3709,.5286,1.304;-1.4487,-.5416,1.4338;-1.3152,-.809,-1.4768;-1.8235,-1.4498,-1.9833;-2.2127,1.7466,-1.0582;-1.4221,2.2398,-1.3006;-1.6486,1.3077,1.57;-2.2276,1.7842,2.1727;-1.9464,1.5396,.6619;2.6895,-1.4685,-1.037;2.1868,-.6808,-1.3467;2.2762,-2.21,-1.49;1.5674,-1.3314,1.4188;2.1365,-1.7222,2.0889;2.0229,-1.471,.5553; 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 500.5485869210 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 3.459e-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 0.012 sec Total time needed 0.021 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:1.1248,.6882,-1.6494;1.1047,1.0447,-.7369;.3027,.1761,-1.7205;-1.3019,-1.1361,-.5445;-1.992,.8216,-1.2976;1.1438,1.4426,1.0548;.2025,1.5176,1.2869;-1.2148,-1.4428,1.1455;-.2512,-1.4958,1.2885;1.3709,.5286,1.304;-1.4487,-.5416,1.4338;-1.3152,-.809,-1.4768;-1.8235,-1.4498,-1.9833;-2.2127,1.7466,-1.0582;-1.4221,2.2398,-1.3006;-1.6486,1.3077,1.57;-2.2276,1.7842,2.1727;-1.9464,1.5396,.6619;2.6895,-1.4685,-1.037;2.1868,-.6808,-1.3467;2.2762,-2.21,-1.49;1.5674,-1.3314,1.4188;2.1365,-1.7222,2.0889;2.0229,-1.471,.5553; 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 1727 GEPOL Volume 932.0755 GEPOL Surface-area 739.3892 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30252115 500.54858692 -1110.85110807 -1838.36392895 727.51282088 -0.06365195 -1216.75999961 606.45747847 2.00634017 39.999936207786 39.999936207786 79.999872415571 -40.086489154593 -3.574349066811 -43.660838221404 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 -530.2628 -530.2525 -530.2515 -530.1356 -530.0915 -529.9084 -529.9054 -529.8223 -30.5473 -30.3598 -30.1707 -30.0396 -29.9263 -29.8198 -29.5745 -29.4673 -16.3086 -16.1838 -16.0856 -15.8161 -15.8004 -15.7191 -15.6772 -15.4952 -13.4847 -13.1486 -12.5511 -12.3961 -12.1022 -12.0071 -11.8187 -11.3046 -10.1949 -10.1839 -10.1332 -10.0348 -10.0288 -9.8852 -9.8328 -9.7435 2.7505 4.0531 4.3972 4.9219 5.1399 6.0847 6.5124 7.1281 7.9900 8.3524 8.6260 9.0300 9.2401 9.3402 9.5232 9.6730 22.6021 22.9125 22.9979 23.2175 23.7235 24.1547 24.3183 24.5189 25.0306 25.1631 25.6452 25.8430 26.1581 26.7747 26.9644 27.3377 27.7160 28.1029 28.2228 28.8654 29.4702 29.5717 30.1126 30.4943 31.0696 31.4430 31.9203 31.9721 32.8003 33.0666 33.1452 33.7138 33.9437 34.3292 35.1289 37.0512 37.2119 37.7352 39.3374 39.9831 46.0545 47.0310 48.1580 48.2494 48.3062 48.3995 48.4736 48.5144 48.5435 48.6023 48.6572 48.7210 48.7799 48.8016 48.8344 48.9239 49.0801 49.2502 49.2801 49.3557 49.5478 50.0619 50.3522 52.0157 52.9130 53.3521 53.7654 54.1025 54.4510 54.7047 55.1701 55.6618 67.8181 68.0570 68.8642 68.9906 69.4609 69.7992 70.0703 70.6317 73.5373 73.6786 74.1535 74.2722 74.4443 74.8134 75.1334 75.2814 686.7255 688.4581 691.7315 693.6339 694.1704 694.4360 695.7343 696.3568 -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 -0.938553 0.445738 0.452651 0.464207 0.463047 -0.939317 0.448873 -0.938761 0.456758 0.448542 0.452851 -0.903789 0.469551 -0.910149 0.456887 -0.900023 0.468716 0.464415 -0.912346 0.457248 0.459249 -0.900095 0.468442 0.465856 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 8.9386 0.5543 0.5473 0.5358 0.5370 8.9393 0.5511 8.9388 0.5432 0.5515 0.5471 8.9038 0.5304 8.9101 0.5431 8.9000 0.5313 0.5356 8.9123 0.5428 0.5408 8.9001 0.5316 0.5341 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 -0.9386 0.4457 0.4527 0.4642 0.4630 -0.9393 0.4489 -0.9388 0.4568 0.4485 0.4529 -0.9038 0.4696 -0.9101 0.4569 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0.36332 0.02729 0.39061 1.66650 4.23591 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:1.1248,.6882,-1.6494;1.1047,1.0447,-.7369;.3027,.1761,-1.7205;-1.3019,-1.1361,-.5445;-1.992,.8216,-1.2976;1.1438,1.4426,1.0548;.2025,1.5176,1.2869;-1.2148,-1.4428,1.1455;-.2512,-1.4958,1.2885;1.3709,.5286,1.304;-1.4487,-.5416,1.4338;-1.3152,-.809,-1.4768;-1.8235,-1.4498,-1.9833;-2.2127,1.7466,-1.0582;-1.4221,2.2398,-1.3006;-1.6486,1.3077,1.57;-2.2276,1.7842,2.1727;-1.9464,1.5396,.6619;2.6895,-1.4685,-1.037;2.1868,-.6808,-1.3467;2.2762,-2.21,-1.49;1.5674,-1.3314,1.4188;2.1365,-1.7222,2.0889;2.0229,-1.471,.5553; 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 500.5485869210 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 3.459e-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:1.1248,.6882,-1.6494;1.1047,1.0447,-.7369;.3027,.1761,-1.7205;-1.3019,-1.1361,-.5445;-1.992,.8216,-1.2976;1.1438,1.4426,1.0548;.2025,1.5176,1.2869;-1.2148,-1.4428,1.1455;-.2512,-1.4958,1.2885;1.3709,.5286,1.304;-1.4487,-.5416,1.4338;-1.3152,-.809,-1.4768;-1.8235,-1.4498,-1.9833;-2.2127,1.7466,-1.0582;-1.4221,2.2398,-1.3006;-1.6486,1.3077,1.57;-2.2276,1.7842,2.1727;-1.9464,1.5396,.6619;2.6895,-1.4685,-1.037;2.1868,-.6808,-1.3467;2.2762,-2.21,-1.49;1.5674,-1.3314,1.4188;2.1365,-1.7222,2.0889;2.0229,-1.471,.5553; 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 1727 GEPOL Volume 932.0755 GEPOL Surface-area 739.3892 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30248627 500.54858692 -1110.85107319 -1838.36200665 727.51093346 -0.06365311 -1216.75781145 606.45532518 2.00634368 39.999936206139 39.999936206139 79.999872412277 -40.086427669881 -3.574347249569 -43.660774919450 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 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74.8143 75.1338 75.2819 686.7274 688.4602 691.7330 693.6364 694.1717 694.4379 695.7362 696.3585 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 -0.938579 0.445732 0.452663 0.464203 0.463032 -0.939321 0.448887 -0.938735 0.456753 0.448536 0.452848 -0.903797 0.469557 -0.910126 0.456890 -0.900035 0.468720 0.464430 -0.912302 0.457231 0.459219 -0.900086 0.468435 0.465847 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 8.9386 0.5543 0.5473 0.5358 0.5370 8.9393 0.5511 8.9387 0.5432 0.5515 0.5472 8.9038 0.5304 8.9101 0.5431 8.9000 0.5313 0.5356 8.9123 0.5428 0.5408 8.9001 0.5316 0.5342 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 -0.9386 0.4457 0.4527 0.4642 0.4630 -0.9393 0.4489 -0.9387 0.4568 0.4485 0.4528 -0.9038 0.4696 -0.9101 0.4569 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0.39067 1.66662 4.23622