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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4225,.8126,2.0765;-.6899,-.0663,1.7267;.0687,.6335,2.8799;-.9472,-1.5869,.1535;-.8706,-1.3737,-1.5421;-1.5841,-.9165,-1.99;1.244,.2387,-1.8863;1.2221,.8772,-1.1383;-.0657,-.8319,-1.7062;2.0974,-.1943,-1.8361;-1.0729,-1.6144,1.1282;-1.9398,-1.995,1.2748;1.1529,1.9232,.2063;.7666,2.7788,.0141;.5814,1.5176,.8977; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.9475275707 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 3.215e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4225,.8126,2.0765;-.6899,-.0663,1.7267;.0687,.6335,2.8799;-.9472,-1.5869,.1535;-.8706,-1.3737,-1.5421;-1.5841,-.9165,-1.99;1.244,.2387,-1.8863;1.2221,.8772,-1.1383;-.0657,-.8319,-1.7062;2.0974,-.1943,-1.8361;-1.0729,-1.6144,1.1282;-1.9398,-1.995,1.2748;1.1529,1.9232,.2063;.7666,2.7788,.0141;.5814,1.5176,.8977; 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 1119 GEPOL Volume 589.8631 GEPOL Surface-area 498.8999 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42471259 206.94752757 -588.37224016 -938.09281619 349.72057603 -0.04247759 -760.55471765 379.13000506 2.00605256 25.000006889278 25.000006889278 50.000013778555 -25.072508984987 -2.232238351310 -27.304747336297 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9827 -529.9545 -529.9510 -529.9440 -529.9296 -30.3761 -30.0834 -30.0601 -29.5733 -29.5551 -16.1191 -15.9431 -15.9215 -15.8813 -15.7457 -13.0737 -13.0527 -11.8993 -11.8504 -11.2049 -10.0810 -9.9840 -9.9374 -9.8931 -9.7880 3.5047 4.5750 4.5940 5.5150 5.5419 7.7560 8.8235 8.8457 10.0780 10.1103 22.6756 23.1272 23.4899 23.7018 24.5347 25.0400 25.5109 25.7740 26.0677 26.9900 27.5582 27.6654 28.0261 28.4210 28.8825 31.6621 31.7819 32.6407 32.8623 33.0164 33.3537 33.7709 33.9520 36.3902 36.5307 47.4110 47.5572 48.2333 48.3969 48.4762 48.6547 48.7082 48.7295 48.7744 48.8145 48.9884 49.0294 49.4419 49.4794 49.5926 52.4839 52.7668 53.5190 54.3662 54.3888 68.3361 69.1190 69.4068 69.5243 69.8833 74.7777 75.3611 75.6318 76.1737 76.4224 688.4711 688.5260 694.8034 694.9305 695.7545 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.920406 0.464212 0.458872 0.464820 -0.924017 0.457754 -0.921468 0.463264 0.463676 0.458374 -0.922643 0.459046 -0.922580 0.458154 0.462940 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9204 0.5358 0.5411 0.5352 8.9240 0.5422 8.9215 0.5367 0.5363 0.5416 8.9226 0.5410 8.9226 0.5418 0.5371 8.0000 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 1.0000 -0.9204 0.4642 0.4589 0.4648 -0.9240 0.4578 -0.9215 0.4633 0.4637 0.4584 -0.9226 0.4590 -0.9226 0.4582 0.4629 1.6203 0.8123 0.7736 0.8107 1.6126 0.7752 1.6179 0.8133 0.8122 0.7741 1.6160 0.7743 1.6153 0.7743 0.8135 1.6203 0.8123 0.7736 0.8107 1.6126 0.7752 1.6179 0.8133 0.8122 0.7741 1.6160 0.7743 1.6153 0.7743 0.8135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6510 0.7745 0.1647 0.1604 0.1570 0.6525 0.7753 0.6495 0.6502 0.1626 0.7748 0.1620 0.7738 0.7749 0.6483 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003980595 -381.393113272742 -0.45981 -0.01938 -0.47918 0.20249 0.00772 0.21021 0.25880 0.02541 0.28421 0.59546 1.51355 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4397,.8068,2.071;-.6993,-.0859,1.7456;.0744,.6448,2.8675;-.9964,-1.5663,.1329;-.8406,-1.3998,-1.5714;-1.586,-.9242,-1.9556;1.2505,.2619,-1.903;1.2187,.8768,-1.1331;-.0638,-.8058,-1.7077;2.0897,-.2016,-1.8239;-1.0441,-1.6395,1.1168;-1.9341,-1.9609,1.2995;1.1679,1.9184,.2196;.7617,2.7615,-.0021;.5813,1.5162,.9025; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.3850380211 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 3.288e-02 Time for diagonalization 0.004 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 0.015 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4397,.8068,2.071;-.6993,-.0859,1.7456;.0744,.6448,2.8675;-.9964,-1.5663,.1329;-.8406,-1.3998,-1.5714;-1.586,-.9242,-1.9556;1.2505,.2619,-1.903;1.2187,.8768,-1.1331;-.0638,-.8058,-1.7077;2.0897,-.2016,-1.8239;-1.0441,-1.6395,1.1168;-1.9341,-1.9609,1.2995;1.1679,1.9184,.2196;.7617,2.7615,-.0021;.5813,1.5162,.9025; 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 1110 GEPOL Volume 590.7184 GEPOL Surface-area 499.5239 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42610786 206.38503802 -587.81114588 -936.91349987 349.10235399 -0.04454430 -760.49409303 379.06798518 2.00622084 25.000006097108 25.000006097108 50.000012194216 -25.062857547070 -2.231308640745 -27.294166187814 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9973 -529.9935 -529.9830 -529.9792 -529.9716 -30.3520 -30.0616 -30.0364 -29.5518 -29.5360 -15.9690 -15.8625 -15.8592 -15.8312 -15.7070 -13.0582 -13.0010 -11.9686 -11.9029 -11.3248 -10.0150 -9.9815 -9.9419 -9.8843 -9.8359 3.4655 4.5335 4.5573 5.4823 5.4987 7.6826 8.7435 8.7705 10.0014 10.0463 22.5769 23.1139 23.5097 23.7291 24.5040 25.0585 25.6083 25.7720 26.0412 27.0286 27.6216 27.7182 28.0693 28.4887 28.9934 31.4933 31.6643 32.4895 32.6508 32.7787 33.1580 33.7367 33.9896 36.4914 36.6866 47.5255 47.5533 48.2254 48.3609 48.4360 48.6404 48.6817 48.7175 48.7638 48.8422 48.9845 48.9974 49.4054 49.4439 49.5439 52.3232 52.4760 53.5905 54.2884 54.3881 68.1742 69.0376 69.2276 69.3139 69.8024 74.3301 75.1928 75.4068 76.0489 76.0873 688.4034 688.4130 694.8802 694.9413 695.8012 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919547 0.462743 0.458539 0.461783 -0.920636 0.457144 -0.920260 0.462752 0.462560 0.458262 -0.920585 0.458172 -0.921089 0.458014 0.462148 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9195 0.5373 0.5415 0.5382 8.9206 0.5429 8.9203 0.5372 0.5374 0.5417 8.9206 0.5418 8.9211 0.5420 0.5379 8.0000 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 1.0000 -0.9195 0.4627 0.4585 0.4618 -0.9206 0.4571 -0.9203 0.4628 0.4626 0.4583 -0.9206 0.4582 -0.9211 0.4580 0.4621 1.6213 0.8135 0.7737 0.8135 1.6184 0.7753 1.6200 0.8135 0.8131 0.7741 1.6181 0.7746 1.6179 0.7743 0.8142 1.6213 0.8135 0.7737 0.8135 1.6184 0.7753 1.6200 0.8135 0.8131 0.7741 1.6181 0.7746 1.6179 0.7743 0.8142 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6513 0.7748 0.1648 0.1619 0.1619 0.6513 0.7762 0.6491 0.6497 0.1643 0.7751 0.1630 0.7751 0.7752 0.6491 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003980464 -381.394510337831 -0.61750 -0.01074 -0.62824 0.29884 0.00900 0.30784 0.38238 0.01896 0.40134 0.80655 2.05010 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4629,.8048,2.0687;-.6955,-.0954,1.7393;.0758,.6474,2.8519;-.9958,-1.5631,.1254;-.82,-1.4132,-1.5782;-1.5867,-.9302,-1.9162;1.2466,.2866,-1.914;1.2206,.8822,-1.1269;-.062,-.7916,-1.7115;2.0661,-.2135,-1.8137;-1.0245,-1.6537,1.1089;-1.9374,-1.9163,1.2967;1.1825,1.9112,.2373;.7539,2.7374,-.0167;.5795,1.5097,.9077; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.2759751939 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 3.322e-02 Time for diagonalization 0.003 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 0.012 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4629,.8048,2.0687;-.6955,-.0954,1.7393;.0758,.6474,2.8519;-.9958,-1.5631,.1254;-.82,-1.4132,-1.5782;-1.5867,-.9302,-1.9162;1.2466,.2866,-1.914;1.2206,.8822,-1.1269;-.062,-.7916,-1.7115;2.0661,-.2135,-1.8137;-1.0245,-1.6537,1.1089;-1.9374,-1.9163,1.2967;1.1825,1.9112,.2373;.7539,2.7374,-.0167;.5795,1.5097,.9077; 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 1105 GEPOL Volume 591.6321 GEPOL Surface-area 500.2981 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42647657 206.27597519 -587.70245177 -936.62340989 348.92095813 -0.04612001 -760.46464524 379.03816867 2.00630097 25.000010057975 25.000010057975 50.000020115950 -25.057420897744 -2.230852636208 -27.288273533951 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0144 -530.0070 -530.0064 -530.0016 -529.9984 -30.3461 -30.0509 -30.0312 -29.5421 -29.5217 -15.8741 -15.8379 -15.7822 -15.7627 -15.6850 -13.0496 -12.9788 -12.0252 -11.9545 -11.4237 -9.9976 -9.9787 -9.9398 -9.8720 -9.8431 3.4339 4.5017 4.5379 5.4651 5.4815 7.6252 8.7022 8.7276 9.9687 9.9929 22.5059 23.1011 23.4996 23.7179 24.4823 25.0739 25.6427 25.7762 26.0346 27.0699 27.6533 27.7489 28.1514 28.5850 29.1186 31.4134 31.5932 32.3752 32.5219 32.6893 33.0539 33.7784 34.0468 36.6140 36.7673 47.5736 47.6041 48.2013 48.3254 48.4005 48.6092 48.6734 48.7077 48.7773 48.8650 48.9804 48.9973 49.4109 49.4396 49.5263 52.1127 52.2611 53.6187 54.2491 54.3671 68.0786 68.9198 69.0859 69.1721 69.6293 74.1435 75.0251 75.3317 75.8292 75.9494 688.3680 688.3728 694.9286 694.9695 695.8365 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919166 0.461914 0.458147 0.461076 -0.919389 0.456859 -0.919216 0.462087 0.461720 0.457940 -0.919269 0.457684 -0.919632 0.457918 0.461326 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9192 0.5381 0.5419 0.5389 8.9194 0.5431 8.9192 0.5379 0.5383 0.5421 8.9193 0.5423 8.9196 0.5421 0.5387 8.0000 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 1.0000 -0.9192 0.4619 0.4581 0.4611 -0.9194 0.4569 -0.9192 0.4621 0.4617 0.4579 -0.9193 0.4577 -0.9196 0.4579 0.4613 1.6220 0.8142 0.7740 0.8141 1.6205 0.7753 1.6217 0.8139 0.8137 0.7742 1.6201 0.7748 1.6202 0.7742 0.8149 1.6220 0.8142 0.7740 0.8141 1.6205 0.7753 1.6217 0.8139 0.8137 0.7742 1.6201 0.7748 1.6202 0.7742 0.8149 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6509 0.7753 0.1651 0.1633 0.1635 0.6508 0.7765 0.6491 0.6496 0.1653 0.7756 0.1640 0.7759 0.7755 0.6498 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003997344 -381.394779266054 -0.68672 -0.00675 -0.69347 0.32869 0.00813 0.33682 0.40820 0.01446 0.42266 0.87920 2.23475 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4751,.8073,2.0687;-.6988,-.094,1.7353;.0756,.6482,2.8431;-.9826,-1.5646,.1265;-.8137,-1.4139,-1.5737;-1.583,-.9361,-1.9033;1.24,.2966,-1.9178;1.2191,.8864,-1.1263;-.0605,-.7901,-1.7127;2.0511,-.2143,-1.8145;-1.0236,-1.6492,1.1068;-1.9352,-1.9037,1.2886;1.19,1.9038,.2454;.7557,2.7229,-.0184;.5812,1.5031,.911; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.5299690328 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 3.290e-02 Time for diagonalization 0.003 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4751,.8073,2.0687;-.6988,-.094,1.7353;.0756,.6482,2.8431;-.9826,-1.5646,.1265;-.8137,-1.4139,-1.5737;-1.583,-.9361,-1.9033;1.24,.2966,-1.9178;1.2191,.8864,-1.1263;-.0605,-.7901,-1.7127;2.0511,-.2143,-1.8145;-1.0236,-1.6492,1.1068;-1.9352,-1.9037,1.2886;1.19,1.9038,.2454;.7557,2.7229,-.0184;.5812,1.5031,.911; 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 1100 GEPOL Volume 591.0800 GEPOL Surface-area 499.7125 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42666142 206.52996903 -587.95663045 -937.07595074 349.11932029 -0.04615411 -760.48884904 379.06218762 2.00623769 25.000010021843 25.000010021843 50.000020043687 -25.060803136769 -2.231219142706 -27.292022279475 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0073 -530.0042 -530.0022 -529.9794 -529.9762 -30.3670 -30.0656 -30.0561 -29.5546 -29.5416 -15.8891 -15.8499 -15.7712 -15.7657 -15.7225 -13.0518 -12.9868 -12.0374 -11.9691 -11.4473 -10.0025 -9.9785 -9.9379 -9.8718 -9.8397 3.4476 4.5242 4.5540 5.4839 5.5243 7.6423 8.7335 8.7504 9.9933 10.0226 22.5011 23.0951 23.4859 23.7035 24.5096 25.0974 25.6434 25.7858 26.0366 27.0884 27.6788 27.7603 28.1779 28.6474 29.1730 31.4140 31.6002 32.3782 32.5315 32.7026 33.1024 33.8315 34.0932 36.7040 36.8160 47.6040 47.6436 48.1811 48.3078 48.3859 48.6003 48.6634 48.7032 48.7732 48.8461 48.9703 48.9900 49.4172 49.4438 49.5248 52.0464 52.2220 53.6275 54.2521 54.3790 68.1592 68.9488 69.0978 69.1841 69.7807 74.3206 75.0885 75.3877 75.8550 76.0907 688.4017 688.4314 694.9964 695.0230 695.8798 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919398 0.461986 0.457894 0.461374 -0.919323 0.456813 -0.919060 0.461888 0.461663 0.457799 -0.919102 0.457659 -0.919034 0.457926 0.460917 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9194 0.5380 0.5421 0.5386 8.9193 0.5432 8.9191 0.5381 0.5383 0.5422 8.9191 0.5423 8.9190 0.5421 0.5391 8.0000 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 1.0000 -0.9194 0.4620 0.4579 0.4614 -0.9193 0.4568 -0.9191 0.4619 0.4617 0.4578 -0.9191 0.4577 -0.9190 0.4579 0.4609 1.6219 0.8142 0.7741 0.8143 1.6206 0.7753 1.6221 0.8141 0.8140 0.7741 1.6205 0.7748 1.6212 0.7740 0.8153 1.6219 0.8142 0.7741 0.8143 1.6206 0.7753 1.6221 0.8141 0.8140 0.7741 1.6205 0.7748 1.6212 0.7740 0.8153 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6502 0.7755 0.1654 0.1640 0.1640 0.6505 0.7765 0.6491 0.6495 0.1656 0.7758 0.1645 0.7758 0.7755 0.6502 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004009708 -381.394934817266 -0.67633 -0.00965 -0.68598 0.30695 0.00699 0.31394 0.39162 0.01147 0.40309 0.85534 2.17410 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4878,.8068,2.0649;-.7007,-.0954,1.7258;.0658,.6485,2.8351;-.9622,-1.571,.1265;-.8054,-1.4176,-1.5718;-1.5817,-.9404,-1.8811;1.232,.3071,-1.9207;1.2164,.8922,-1.1263;-.0583,-.7891,-1.714;2.0349,-.2116,-1.8187;-1.016,-1.6523,1.1062;-1.9376,-1.873,1.2829;1.1964,1.8941,.2534;.7623,2.7079,-.018;.5821,1.4963,.9147; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.8039349756 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 3.275e-02 Time for diagonalization 0.003 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4878,.8068,2.0649;-.7007,-.0954,1.7258;.0658,.6485,2.8351;-.9622,-1.571,.1265;-.8054,-1.4176,-1.5718;-1.5817,-.9404,-1.8811;1.232,.3071,-1.9207;1.2164,.8922,-1.1263;-.0583,-.7891,-1.714;2.0349,-.2116,-1.8187;-1.016,-1.6523,1.1062;-1.9376,-1.873,1.2829;1.1964,1.8941,.2534;.7623,2.7079,-.018;.5821,1.4963,.9147; 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 1102 GEPOL Volume 590.7375 GEPOL Surface-area 499.4038 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42680056 206.80393498 -588.23073554 -937.57218612 349.34145059 -0.04638432 -760.51321424 379.08641368 2.00617376 25.000009755477 25.000009755477 50.000019510953 -25.063804177341 -2.231564271339 -27.295368448680 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9977 -529.9958 -529.9938 -529.9879 -529.9785 -30.3874 -30.0819 -30.0751 -29.5660 -29.5557 -15.8936 -15.8665 -15.7854 -15.7761 -15.7405 -13.0537 -12.9849 -12.0521 -11.9845 -11.4737 -10.0061 -9.9790 -9.9366 -9.8720 -9.8387 3.4545 4.5349 4.5753 5.5128 5.5533 7.6536 8.7474 8.7772 10.0079 10.0513 22.4871 23.1002 23.4755 23.6989 24.5273 25.1035 25.6425 25.7896 26.0295 27.1014 27.6801 27.7726 28.1869 28.7046 29.2364 31.4279 31.5907 32.3643 32.5524 32.6978 33.1311 33.8956 34.1490 36.7917 36.8921 47.6535 47.6771 48.1626 48.2942 48.3745 48.5966 48.6560 48.6917 48.7654 48.8267 48.9623 48.9795 49.4242 49.4529 49.5279 51.9775 52.1400 53.6297 54.2542 54.3705 68.1761 68.9943 69.1354 69.2514 69.7871 74.4219 75.1609 75.4664 75.9361 76.1690 688.4458 688.4581 695.0535 695.0776 695.9200 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919622 0.461805 0.457607 0.461734 -0.919433 0.456951 -0.919093 0.461868 0.461834 0.457698 -0.919306 0.457949 -0.918666 0.457967 0.460708 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9196 0.5382 0.5424 0.5383 8.9194 0.5430 8.9191 0.5381 0.5382 0.5423 8.9193 0.5421 8.9187 0.5420 0.5393 8.0000 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 1.0000 -0.9196 0.4618 0.4576 0.4617 -0.9194 0.4570 -0.9191 0.4619 0.4618 0.4577 -0.9193 0.4579 -0.9187 0.4580 0.4607 1.6217 0.8144 0.7743 0.8143 1.6209 0.7752 1.6222 0.8143 0.8140 0.7741 1.6210 0.7745 1.6220 0.7738 0.8157 1.6217 0.8144 0.7743 0.8143 1.6209 0.7752 1.6222 0.8143 0.8140 0.7741 1.6210 0.7745 1.6220 0.7738 0.8157 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6493 0.7758 0.1657 0.1654 0.1648 0.6496 0.7763 0.6487 0.6492 0.1660 0.7758 0.1651 0.7755 0.7755 0.6503 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004025156 -381.395018920957 -0.68044 -0.01078 -0.69122 0.32308 0.00683 0.32991 0.38543 0.00864 0.39407 0.86135 2.18937 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4905,.8066,2.0625;-.7034,-.0953,1.7234;.0604,.6503,2.8345;-.9551,-1.5744,.1249;-.8016,-1.4182,-1.5724;-1.5842,-.9428,-1.87;1.2313,.3125,-1.9225;1.2181,.8929,-1.1243;-.0587,-.7839,-1.715;2.0293,-.215,-1.8213;-1.0161,-1.6506,1.1058;-1.9352,-1.8689,1.281;1.1989,1.8916,.2564;.7649,2.7039,-.0195;.5823,1.4937,.9153; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.8750552644 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 3.276e-02 Time for diagonalization 0.003 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 0.018 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4905,.8066,2.0625;-.7034,-.0953,1.7234;.0604,.6503,2.8345;-.9551,-1.5744,.1249;-.8016,-1.4182,-1.5724;-1.5842,-.9428,-1.87;1.2313,.3125,-1.9225;1.2181,.8929,-1.1243;-.0587,-.7839,-1.715;2.0293,-.215,-1.8213;-1.0161,-1.6506,1.1058;-1.9352,-1.8689,1.281;1.1989,1.8916,.2564;.7649,2.7039,-.0195;.5823,1.4937,.9153; 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 1103 GEPOL Volume 590.5381 GEPOL Surface-area 499.2338 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42684687 206.87505526 -588.30190213 -937.70679196 349.40488983 -0.04643178 -760.51920993 379.09236306 2.00615809 25.000009827360 25.000009827360 50.000019654721 -25.064429731598 -2.231664529723 -27.296094261321 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0037 -529.9968 -529.9946 -529.9907 -529.9897 -30.3916 -30.0876 -30.0759 -29.5674 -29.5569 -15.9065 -15.8762 -15.7961 -15.7811 -15.7440 -13.0515 -12.9808 -12.0538 -11.9838 -11.4762 -10.0101 -9.9787 -9.9373 -9.8722 -9.8404 3.4547 4.5384 4.5783 5.5166 5.5650 7.6541 8.7455 8.7861 10.0187 10.0441 22.4920 23.1053 23.4805 23.7049 24.5411 25.0947 25.6295 25.7829 26.0182 27.1003 27.6648 27.7643 28.1815 28.7093 29.2342 31.4346 31.5847 32.3451 32.5451 32.7128 33.1628 33.9165 34.1609 36.7940 36.9051 47.6615 47.6856 48.1645 48.2990 48.3779 48.5944 48.6622 48.6889 48.7629 48.8179 48.9577 48.9753 49.4250 49.4556 49.5307 51.9503 52.1228 53.6187 54.2436 54.3650 68.1856 68.9812 69.1333 69.2643 69.8475 74.4400 75.1764 75.4835 75.9537 76.1718 688.4496 688.4575 695.0658 695.0865 695.9238 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919894 0.461988 0.457599 0.461885 -0.919431 0.457087 -0.919160 0.461892 0.461823 0.457786 -0.919639 0.457974 -0.918802 0.458077 0.460815 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9199 0.5380 0.5424 0.5381 8.9194 0.5429 8.9192 0.5381 0.5382 0.5422 8.9196 0.5420 8.9188 0.5419 0.5392 8.0000 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 1.0000 -0.9199 0.4620 0.4576 0.4619 -0.9194 0.4571 -0.9192 0.4619 0.4618 0.4578 -0.9196 0.4580 -0.9188 0.4581 0.4608 1.6213 0.8143 0.7743 0.8142 1.6211 0.7751 1.6222 0.8143 0.8140 0.7740 1.6207 0.7744 1.6219 0.7737 0.8157 1.6213 0.8143 0.7743 0.8142 1.6211 0.7751 1.6222 0.8143 0.8140 0.7740 1.6207 0.7744 1.6219 0.7737 0.8157 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6487 0.7757 0.1659 0.1658 0.1654 0.6489 0.7761 0.6483 0.6488 0.1664 0.7757 0.1654 0.7753 0.7754 0.6500 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004029290 -381.395040949008 -0.68692 -0.01169 -0.69860 0.31357 0.00612 0.31969 0.39071 0.00730 0.39801 0.86525 2.19929 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4914,.8042,2.0602;-.7013,-.0988,1.7215;.0586,.6513,2.8342;-.9516,-1.5779,.1248;-.8006,-1.4168,-1.5702;-1.5841,-.9445,-1.8661;1.231,.3139,-1.9225;1.218,.8932,-1.1235;-.0582,-.7823,-1.7136;2.0289,-.2143,-1.8246;-1.015,-1.6549,1.1067;-1.9392,-1.8591,1.2797;1.1985,1.8912,.2573;.766,2.7043,-.0202;.5808,1.4931,.9151; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.9077464149 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 3.275e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4914,.8042,2.0602;-.7013,-.0988,1.7215;.0586,.6513,2.8342;-.9516,-1.5779,.1248;-.8006,-1.4168,-1.5702;-1.5841,-.9445,-1.8661;1.231,.3139,-1.9225;1.218,.8932,-1.1235;-.0582,-.7823,-1.7136;2.0289,-.2143,-1.8246;-1.015,-1.6549,1.1067;-1.9392,-1.8591,1.2797;1.1985,1.8912,.2573;.766,2.7043,-.0202;.5808,1.4931,.9151; 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 1104 GEPOL Volume 590.6084 GEPOL Surface-area 499.2723 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42688586 206.90774641 -588.33463228 -937.77111700 349.43648472 -0.04648277 -760.51325804 379.08637218 2.00617409 25.000008921321 25.000008921321 50.000017842643 -25.063820420129 -2.231666024030 -27.295486444158 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0012 -529.9957 -529.9929 -529.9897 -529.9875 -30.3882 -30.0784 -30.0767 -29.5603 -29.5532 -15.9029 -15.8735 -15.7976 -15.7850 -15.7493 -13.0447 -12.9760 -12.0469 -11.9839 -11.4744 -10.0069 -9.9778 -9.9340 -9.8711 -9.8369 3.4539 4.5363 4.5785 5.5132 5.5697 7.6522 8.7465 8.7887 10.0225 10.0443 22.4912 23.1124 23.4872 23.7140 24.5465 25.0891 25.6264 25.7769 26.0093 27.0937 27.6528 27.7566 28.1704 28.7097 29.2325 31.4423 31.5800 32.3453 32.5505 32.7140 33.1615 33.9195 34.1688 36.7913 36.9130 47.6706 47.6881 48.1722 48.3048 48.3841 48.5997 48.6655 48.6894 48.7637 48.8150 48.9612 48.9763 49.4262 49.4603 49.5353 51.9523 52.1090 53.6120 54.2464 54.3531 68.1748 68.9897 69.1285 69.2575 69.8412 74.4454 75.1853 75.4906 75.9594 76.1683 688.4523 688.4599 695.0741 695.0993 695.9307 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919966 0.461811 0.457630 0.461839 -0.919603 0.457217 -0.919291 0.461942 0.461976 0.457851 -0.919395 0.457927 -0.918886 0.458080 0.460868 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9200 0.5382 0.5424 0.5382 8.9196 0.5428 8.9193 0.5381 0.5380 0.5421 8.9194 0.5421 8.9189 0.5419 0.5391 8.0000 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 1.0000 -0.9200 0.4618 0.4576 0.4618 -0.9196 0.4572 -0.9193 0.4619 0.4620 0.4579 -0.9194 0.4579 -0.9189 0.4581 0.4609 1.6212 0.8146 0.7743 0.8142 1.6209 0.7749 1.6221 0.8143 0.8140 0.7739 1.6213 0.7745 1.6218 0.7738 0.8157 1.6212 0.8146 0.7743 0.8142 1.6209 0.7749 1.6221 0.8143 0.8140 0.7739 1.6213 0.7745 1.6218 0.7738 0.8157 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6483 0.7757 0.1662 0.1664 0.1656 0.6486 0.7759 0.6479 0.6485 0.1667 0.7756 0.1656 0.7753 0.7753 0.6497 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004031389 -381.395058365757 -0.68838 -0.01182 -0.70020 0.32444 0.00634 0.33077 0.38660 0.00634 0.39294 0.86839 2.20726 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4914,.8042,2.0602;-.7013,-.0988,1.7215;.0586,.6513,2.8342;-.9516,-1.5779,.1248;-.8006,-1.4168,-1.5702;-1.5841,-.9445,-1.8661;1.231,.3139,-1.9225;1.218,.8932,-1.1235;-.0582,-.7823,-1.7136;2.0289,-.2143,-1.8246;-1.015,-1.6549,1.1067;-1.9392,-1.8591,1.2797;1.1985,1.8912,.2573;.766,2.7043,-.0202;.5808,1.4931,.9151; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.9077464149 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 3.275e-02 Time for diagonalization 0.004 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 0.012 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.4914,.8042,2.0602;-.7013,-.0988,1.7215;.0586,.6513,2.8342;-.9516,-1.5779,.1248;-.8006,-1.4168,-1.5702;-1.5841,-.9445,-1.8661;1.231,.3139,-1.9225;1.218,.8932,-1.1235;-.0582,-.7823,-1.7136;2.0289,-.2143,-1.8246;-1.015,-1.6549,1.1067;-1.9392,-1.8591,1.2797;1.1985,1.8912,.2573;.766,2.7043,-.0202;.5808,1.4931,.9151; 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 1104 GEPOL Volume 590.6084 GEPOL Surface-area 499.2723 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42690572 206.90774641 -588.33465213 -937.77243677 349.43778464 -0.04648319 -760.51457790 379.08767218 2.00617069 25.000008921098 25.000008921098 50.000017842195 -25.063857891556 -2.231667793288 -27.295525684844 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0041 -530.0035 -529.9945 -529.9912 -529.9851 -30.3891 -30.0808 -30.0763 -29.5609 -29.5548 -15.9039 -15.8749 -15.7984 -15.7855 -15.7497 -13.0454 -12.9768 -12.0476 -11.9844 -11.4752 -10.0085 -9.9780 -9.9353 -9.8710 -9.8380 3.4536 4.5356 4.5783 5.5127 5.5694 7.6517 8.7458 8.7881 10.0215 10.0439 22.4908 23.1120 23.4869 23.7138 24.5463 25.0888 25.6244 25.7761 26.0092 27.0935 27.6522 27.7559 28.1703 28.7094 29.2313 31.4412 31.5789 32.3451 32.5506 32.7128 33.1601 33.9183 34.1682 36.7906 36.9125 47.6703 47.6870 48.1713 48.3047 48.3830 48.5989 48.6646 48.6887 48.7635 48.8146 48.9606 48.9753 49.4262 49.4599 49.5340 51.9520 52.1078 53.6114 54.2453 54.3529 68.1739 68.9900 69.1278 69.2567 69.8401 74.4442 75.1845 75.4906 75.9590 76.1674 688.4508 688.4574 695.0748 695.0944 695.9289 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.920014 0.461862 0.457649 0.461903 -0.919489 0.457206 -0.919290 0.461938 0.461926 0.457857 -0.919604 0.457997 -0.918927 0.458094 0.460892 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9200 0.5381 0.5424 0.5381 8.9195 0.5428 8.9193 0.5381 0.5381 0.5421 8.9196 0.5420 8.9189 0.5419 0.5391 8.0000 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 1.0000 -0.9200 0.4619 0.4576 0.4619 -0.9195 0.4572 -0.9193 0.4619 0.4619 0.4579 -0.9196 0.4580 -0.9189 0.4581 0.4609 1.6211 0.8145 0.7743 0.8141 1.6211 0.7750 1.6221 0.8143 0.8140 0.7739 1.6211 0.7744 1.6218 0.7737 0.8156 1.6211 0.8145 0.7743 0.8141 1.6211 0.7750 1.6221 0.8143 0.8140 0.7739 1.6211 0.7744 1.6218 0.7737 0.8156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6482 0.7756 0.1662 0.1664 0.1657 0.6485 0.7759 0.6480 0.6485 0.1667 0.7756 0.1656 0.7752 0.7753 0.6497 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004031389 -381.395078221551 -0.68838 -0.01183 -0.70022 0.32444 0.00632 0.33076 0.38660 0.00607 0.39267 0.86827 2.20698