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:-.4732,.8784,2.042;-.1781,.6773,2.9312;-.8562,.0479,1.6846;-.9352,-2.3096,1.4469;-.7003,-1.5533,-1.5114;.0135,-.8945,-1.667;1.2027,.3003,-1.9064;1.2214,.8961,-1.123;-1.417,-1.3042,-2.0968;2.0933,-.0415,-1.9971;-1.3164,-1.502,1.0994;-1.1349,-1.5178,.1327;1.2628,1.8876,.2568;.9276,2.7665,.0729;.6527,1.5055,.926; 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 206.0008265456 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 3.229e-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:-.4732,.8784,2.042;-.1781,.6773,2.9312;-.8562,.0479,1.6846;-.9352,-2.3096,1.4469;-.7003,-1.5533,-1.5114;.0135,-.8945,-1.667;1.2027,.3003,-1.9064;1.2214,.8961,-1.123;-1.417,-1.3042,-2.0968;2.0933,-.0415,-1.9971;-1.3164,-1.502,1.0994;-1.1349,-1.5178,.1327;1.2628,1.8876,.2568;.9276,2.7665,.0729;.6527,1.5055,.926; 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 590.7868 GEPOL Surface-area 499.6432 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42450022 206.00082655 -587.42532677 -936.22826287 348.80293610 -0.04207504 -760.55426551 379.12976529 2.00605264 25.000006144002 25.000006144002 50.000012288005 -25.072817108639 -2.232166418120 -27.304983526759 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 -529.9748 -529.9720 -529.9493 -529.9414 -529.9045 -30.3701 -30.0807 -30.0574 -29.5786 -29.5504 -16.1014 -15.9442 -15.9180 -15.8808 -15.7711 -13.0925 -13.0542 -11.8846 -11.8416 -11.1795 -10.0779 -9.9800 -9.9293 -9.8965 -9.8032 3.5218 4.5411 4.5925 5.5125 5.5674 7.6957 8.8135 8.8804 10.0746 10.1544 22.7173 23.1954 23.5257 23.6502 24.3783 25.0268 25.4707 25.9047 26.0771 26.9658 27.4537 27.7053 27.8300 28.6216 28.8551 31.6612 31.7704 32.7790 32.8578 32.9556 33.1455 33.7763 34.0696 36.3473 36.5421 47.3465 47.5685 48.2460 48.3873 48.4895 48.6543 48.7125 48.7508 48.7682 48.8182 48.9839 49.0371 49.4570 49.4933 49.5821 52.5288 52.7959 53.5353 54.3736 54.4489 68.2971 69.1489 69.3870 69.4766 69.8392 74.7406 75.4560 75.6718 76.1885 76.4540 688.4201 688.5458 694.7078 694.9853 695.7361 -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 -0.921564 0.459382 0.465475 0.457565 -0.921854 0.463495 -0.922498 0.463631 0.458260 0.458152 -0.925688 0.463074 -0.920217 0.458695 0.464091 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 8.9216 0.5406 0.5345 0.5424 8.9219 0.5365 8.9225 0.5364 0.5417 0.5418 8.9257 0.5369 8.9202 0.5413 0.5359 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 -0.9216 0.4594 0.4655 0.4576 -0.9219 0.4635 -0.9225 0.4636 0.4583 0.4582 -0.9257 0.4631 -0.9202 0.4587 0.4641 1.6181 0.7739 0.8102 0.7754 1.6174 0.8131 1.6162 0.8127 0.7741 0.7744 1.6088 0.8129 1.6203 0.7737 0.8123 1.6181 0.7739 0.8102 0.7754 1.6174 0.8131 1.6162 0.8127 0.7741 0.7744 1.6088 0.8129 1.6203 0.7737 0.8123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7734 0.6556 0.1599 0.1532 0.7753 0.6497 0.7749 0.1625 0.1627 0.6484 0.7749 0.1638 0.6501 0.7746 0.6517 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003933867 -381.392952315517 0.36285 0.02467 0.38752 -0.16310 0.01794 -0.14515 0.29101 0.01767 0.30868 0.51626 1.31223 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:-.5061,.8795,2.0387;-.1504,.7012,2.9158;-.819,.0051,1.7068;-.9242,-2.2753,1.4578;-.6829,-1.567,-1.525;.0167,-.8875,-1.6674;1.1969,.3189,-1.9159;1.2213,.8968,-1.1174;-1.418,-1.2955,-2.0828;2.0801,-.0552,-1.9866;-1.3647,-1.5068,1.0771;-1.1249,-1.5236,.1203;1.2687,1.8801,.2723;.927,2.7534,.0592;.6425,1.5129,.9378; 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 205.4825348208 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 3.272e-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:-.5061,.8795,2.0387;-.1504,.7012,2.9158;-.819,.0051,1.7068;-.9242,-2.2753,1.4578;-.6829,-1.567,-1.525;.0167,-.8875,-1.6674;1.1969,.3189,-1.9159;1.2213,.8968,-1.1174;-1.418,-1.2955,-2.0828;2.0801,-.0552,-1.9866;-1.3647,-1.5068,1.0771;-1.1249,-1.5236,.1203;1.2687,1.8801,.2723;.927,2.7534,.0592;.6425,1.5129,.9378; 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 1094 GEPOL Volume 592.2236 GEPOL Surface-area 501.0970 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42591080 205.48253482 -586.90844562 -935.13635183 348.22790621 -0.04400548 -760.50002908 379.07411828 2.00620404 25.000003147754 25.000003147754 50.000006295507 -25.063839990120 -2.231315786951 -27.295155777071 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 -530.0018 -529.9940 -529.9762 -529.9681 -529.9595 -30.3476 -30.0594 -30.0349 -29.5566 -29.5322 -15.9521 -15.8658 -15.8636 -15.8337 -15.7323 -13.0785 -13.0028 -11.9652 -11.8765 -11.2980 -10.0279 -9.9776 -9.9292 -9.8735 -9.8494 3.4865 4.5029 4.5546 5.4829 5.5268 7.6165 8.7501 8.8147 10.0151 10.0976 22.6620 23.1720 23.5412 23.6556 24.3524 25.0484 25.5657 25.8923 26.0591 26.9971 27.6167 27.7313 27.8095 28.7176 28.9396 31.5380 31.6261 32.5915 32.6330 32.7737 32.9823 33.7615 34.1144 36.4773 36.6377 47.4513 47.5611 48.2323 48.3392 48.4566 48.6563 48.6812 48.7285 48.7562 48.8307 48.9830 49.0029 49.4057 49.4559 49.5389 52.3930 52.5306 53.5956 54.3670 54.4092 68.1322 69.0398 69.2167 69.2762 69.8175 74.4088 75.3016 75.4927 76.0240 76.1283 688.3770 688.4302 694.8476 694.9663 695.7761 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 -0.920452 0.458580 0.462383 0.456980 -0.920793 0.462927 -0.921329 0.462937 0.458101 0.457950 -0.921858 0.462493 -0.919357 0.458494 0.462944 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 8.9205 0.5414 0.5376 0.5430 8.9208 0.5371 8.9213 0.5371 0.5419 0.5420 8.9219 0.5375 8.9194 0.5415 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 -0.9205 0.4586 0.4624 0.4570 -0.9208 0.4629 -0.9213 0.4629 0.4581 0.4580 -0.9219 0.4625 -0.9194 0.4585 0.4629 1.6187 0.7742 0.8132 0.7755 1.6191 0.8135 1.6182 0.8132 0.7742 0.7744 1.6157 0.8132 1.6215 0.7737 0.8133 1.6187 0.7742 0.8132 0.7755 1.6191 0.8135 1.6182 0.8132 0.7742 0.7744 1.6157 0.8132 1.6215 0.7737 0.8133 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7747 0.6535 0.1610 0.1593 0.7763 0.6494 0.7752 0.1638 0.1636 0.6487 0.7753 0.1643 0.6497 0.7748 0.6520 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003935403 -381.394356205894 0.52217 0.02059 0.54276 -0.14748 0.01469 -0.13279 0.37354 0.00936 0.38291 0.67738 1.72175 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:-.5331,.8759,2.0328;-.1178,.6968,2.8885;-.8111,-.0154,1.7085;-.9069,-2.2286,1.4725;-.659,-1.5786,-1.5333;.022,-.8777,-1.6745;1.1902,.343,-1.924;1.2218,.9005,-1.1096;-1.418,-1.289,-2.0544;2.0606,-.0713,-1.9703;-1.3933,-1.4983,1.061;-1.1205,-1.5297,.1109;1.2781,1.8703,.2938;.9221,2.732,.0483;.6278,1.5069,.9407; 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 205.3906829780 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 3.313e-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:-.5331,.8759,2.0328;-.1178,.6968,2.8885;-.8111,-.0154,1.7085;-.9069,-2.2286,1.4725;-.659,-1.5786,-1.5333;.022,-.8777,-1.6745;1.1902,.343,-1.924;1.2218,.9005,-1.1096;-1.418,-1.289,-2.0544;2.0606,-.0713,-1.9703;-1.3933,-1.4983,1.061;-1.1205,-1.5297,.1109;1.2781,1.8703,.2938;.9221,2.732,.0483;.6278,1.5069,.9407; 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 593.2003 GEPOL Surface-area 502.0607 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42635223 205.39068298 -586.81703520 -934.88085455 348.06381935 -0.04585672 -760.45864067 379.03228845 2.00631625 25.000003975822 25.000003975822 50.000007951644 -25.056801466054 -2.230810644976 -27.287612111030 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 -530.0168 -530.0089 -530.0015 -529.9985 -529.9949 -30.3382 -30.0438 -30.0258 -29.5375 -29.5149 -15.8435 -15.8248 -15.7930 -15.7567 -15.6896 -13.0694 -12.9736 -12.0352 -11.9274 -11.4076 -10.0062 -9.9759 -9.9241 -9.8641 -9.8524 3.4532 4.4656 4.5280 5.4627 5.5059 7.5509 8.7061 8.7608 9.9804 10.0405 22.5907 23.1400 23.5321 23.6373 24.3208 25.0574 25.5949 25.9014 26.0646 27.0309 27.7123 27.7620 27.8513 28.8233 29.0760 31.4259 31.5406 32.3505 32.4870 32.6314 33.0357 33.7971 34.1792 36.5782 36.7316 47.5400 47.5860 48.2091 48.2962 48.4195 48.6134 48.6786 48.7071 48.7778 48.8585 48.9915 48.9947 49.4126 49.4493 49.5176 52.1683 52.2506 53.6249 54.3182 54.3658 68.0404 68.9136 69.0862 69.1003 69.6423 74.1419 75.1350 75.3435 75.8768 75.9116 688.3417 688.3702 694.9285 694.9818 695.8305 -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 -0.919407 0.457693 0.461362 0.456811 -0.919685 0.462094 -0.919937 0.462059 0.457755 0.457671 -0.919513 0.461749 -0.918736 0.458118 0.461968 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 0.5423 0.5386 0.5432 8.9197 0.5379 8.9199 0.5379 0.5422 0.5423 8.9195 0.5383 8.9187 0.5419 0.5380 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 0.4577 0.4614 0.4568 -0.9197 0.4621 -0.9199 0.4621 0.4578 0.4577 -0.9195 0.4617 -0.9187 0.4581 0.4620 1.6199 0.7747 0.8138 0.7754 1.6209 0.8141 1.6204 0.8139 0.7743 0.7744 1.6200 0.8137 1.6225 0.7739 0.8142 1.6199 0.7747 0.8138 0.7754 1.6209 0.8141 1.6204 0.8139 0.7743 0.7744 1.6200 0.8137 1.6225 0.7739 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 0.7757 0.6514 0.1628 0.1627 0.7766 0.6494 0.7757 0.1646 0.1646 0.6490 0.7757 0.1650 0.6497 0.7753 0.6514 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003952713 -381.394655437045 0.59460 0.01412 0.60872 -0.16647 0.00959 -0.15688 0.41619 0.00524 0.42143 0.75680 1.92364 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:-.5286,.8721,2.0305;-.1161,.6891,2.882;-.8172,-.0109,1.7028;-.9141,-2.2209,1.4717;-.6514,-1.582,-1.5316;.025,-.8771,-1.6743;1.1859,.3489,-1.925;1.2186,.9033,-1.1089;-1.4139,-1.2927,-2.0453;2.0525,-.0705,-1.9678;-1.3875,-1.4905,1.06;-1.1194,-1.5269,.1103;1.2811,1.8678,.298;.9185,2.7244,.0465;.6295,1.5029,.9423; 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 205.7194525681 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 3.296e-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 0.006 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:-.5286,.8721,2.0305;-.1161,.6891,2.882;-.8172,-.0109,1.7028;-.9141,-2.2209,1.4717;-.6514,-1.582,-1.5316;.025,-.8771,-1.6743;1.1859,.3489,-1.925;1.2186,.9033,-1.1089;-1.4139,-1.2927,-2.0453;2.0525,-.0705,-1.9678;-1.3875,-1.4905,1.06;-1.1194,-1.5269,.1103;1.2811,1.8678,.298;.9185,2.7244,.0465;.6295,1.5029,.9423; 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 592.3410 GEPOL Surface-area 501.0483 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42653832 205.71945257 -587.14599089 -935.49686626 348.35087537 -0.04558524 -760.48850061 379.06196230 2.00623797 25.000003839143 25.000003839143 50.000007678285 -25.061347390938 -2.231322215963 -27.292669606901 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 -530.0032 -529.9932 -529.9898 -529.9732 -529.9633 -30.3603 -30.0588 -30.0537 -29.5504 -29.5371 -15.8714 -15.8519 -15.8034 -15.7680 -15.7263 -13.0722 -12.9857 -12.0306 -11.9369 -11.4120 -10.0111 -9.9755 -9.9213 -9.8621 -9.8502 3.4760 4.4967 4.5499 5.4830 5.5573 7.5850 8.7562 8.7897 10.0491 10.0571 22.5911 23.1310 23.5250 23.6323 24.3554 25.0783 25.5822 25.9140 26.0694 27.0482 27.7257 27.7765 27.8546 28.8771 29.1171 31.4373 31.5711 32.3736 32.5022 32.6880 33.1026 33.8394 34.2188 36.6197 36.7877 47.5640 47.6262 48.1959 48.2840 48.4124 48.6096 48.6723 48.7003 48.7693 48.8358 48.9813 48.9894 49.4210 49.4560 49.5194 52.1382 52.2571 53.6257 54.3284 54.3749 68.1653 68.9887 69.1193 69.1564 69.8444 74.3617 75.2449 75.4222 75.9743 76.0890 688.3936 688.4411 695.0162 695.0343 695.8793 -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 -0.919830 0.457561 0.462040 0.456953 -0.919715 0.462000 -0.919699 0.461892 0.457672 0.457632 -0.919414 0.461795 -0.918969 0.457937 0.462147 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 8.9198 0.5424 0.5380 0.5430 8.9197 0.5380 8.9197 0.5381 0.5423 0.5424 8.9194 0.5382 8.9190 0.5421 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 -0.9198 0.4576 0.4620 0.4570 -0.9197 0.4620 -0.9197 0.4619 0.4577 0.4576 -0.9194 0.4618 -0.9190 0.4579 0.4621 1.6196 0.7748 0.8137 0.7752 1.6210 0.8142 1.6208 0.8142 0.7742 0.7744 1.6201 0.8139 1.6225 0.7740 0.8141 1.6196 0.7748 0.8137 0.7752 1.6210 0.8142 1.6208 0.8142 0.7742 0.7744 1.6201 0.8139 1.6225 0.7740 0.8141 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7758 0.6504 0.1634 0.1634 0.7764 0.6493 0.7757 0.1648 0.1650 0.6490 0.7758 0.1654 0.6497 0.7754 0.6508 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003962885 -381.394820887345 0.55280 0.01376 0.56656 -0.17624 0.00363 -0.17261 0.41243 0.00796 0.42039 0.72630 1.84611 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:-.5338,.8691,2.0268;-.1004,.6718,2.8632;-.8324,-.0047,1.6871;-.9022,-2.1949,1.4784;-.6404,-1.5852,-1.5292;.0299,-.8753,-1.673;1.1799,.3577,-1.9261;1.2151,.9072,-1.1073;-1.4075,-1.2966,-2.0321;2.0393,-.0724,-1.9639;-1.394,-1.4828,1.0564;-1.1182,-1.5207,.1098;1.2835,1.8599,.3069;.9173,2.7112,.0495;.6265,1.4926,.9446; 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 206.0725154803 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 3.265e-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 0.006 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:-.5338,.8691,2.0268;-.1004,.6718,2.8632;-.8324,-.0047,1.6871;-.9022,-2.1949,1.4784;-.6404,-1.5852,-1.5292;.0299,-.8753,-1.673;1.1799,.3577,-1.9261;1.2151,.9072,-1.1073;-1.4075,-1.2966,-2.0321;2.0393,-.0724,-1.9639;-1.394,-1.4828,1.0564;-1.1182,-1.5207,.1098;1.2835,1.8599,.3069;.9173,2.7112,.0495;.6265,1.4926,.9446; 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 1096 GEPOL Volume 591.3824 GEPOL Surface-area 500.0199 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42673012 206.07251548 -587.49924560 -936.14731205 348.64806645 -0.04588575 -760.51434599 379.08761587 2.00617038 25.000004152899 25.000004152899 50.000008305799 -25.064494850829 -2.231735515971 -27.296230366800 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 -529.9920 -529.9869 -529.9861 -529.9830 -529.9700 -30.3828 -30.0764 -30.0736 -29.5589 -29.5525 -15.8937 -15.8618 -15.8261 -15.7716 -15.7367 -13.0734 -12.9879 -12.0464 -11.9536 -11.4408 -10.0141 -9.9760 -9.9192 -9.8637 -9.8501 3.4832 4.5062 4.5705 5.5106 5.5877 7.5940 8.7873 8.8185 10.0703 10.1008 22.5636 23.1353 23.5187 23.6345 24.3530 25.0834 25.5684 25.9242 26.0667 27.0610 27.7167 27.7892 27.8755 28.9479 29.1849 31.4388 31.5676 32.3635 32.5038 32.6801 33.1839 33.8994 34.2688 36.6997 36.8691 47.6220 47.6684 48.1778 48.2684 48.3977 48.5999 48.6650 48.6904 48.7611 48.8152 48.9702 48.9807 49.4367 49.4653 49.5208 52.0617 52.1827 53.6173 54.3314 54.3693 68.1869 69.0053 69.1608 69.2128 69.8764 74.5144 75.3371 75.5155 76.0443 76.2110 688.4398 688.4787 695.0911 695.1152 695.9291 -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 -0.920507 0.457634 0.462665 0.457378 -0.919722 0.461875 -0.919487 0.461745 0.457603 0.457654 -0.919336 0.462024 -0.919342 0.457697 0.462120 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 8.9205 0.5424 0.5373 0.5426 8.9197 0.5381 8.9195 0.5383 0.5424 0.5423 8.9193 0.5380 8.9193 0.5423 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 -0.9205 0.4576 0.4627 0.4574 -0.9197 0.4619 -0.9195 0.4617 0.4576 0.4577 -0.9193 0.4620 -0.9193 0.4577 0.4621 1.6193 0.7747 0.8136 0.7748 1.6211 0.8145 1.6214 0.8145 0.7741 0.7742 1.6210 0.8139 1.6221 0.7741 0.8142 1.6193 0.7747 0.8136 0.7748 1.6211 0.8145 1.6214 0.8145 0.7741 0.7742 1.6210 0.8139 1.6221 0.7741 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 0.7756 0.6485 0.1649 0.1652 0.7759 0.6490 0.7758 0.1653 0.1656 0.6489 0.7757 0.1659 0.6492 0.7756 0.6496 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003981608 -381.394930548846 0.56342 0.01159 0.57501 -0.18231 -0.00276 -0.18506 0.40526 0.00917 0.41443 0.73256 1.86201 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:-.5396,.8696,2.0264;-.0854,.6611,2.8498;-.8434,-.001,1.6773;-.8968,-2.1783,1.4847;-.6327,-1.5862,-1.5296;.0322,-.8711,-1.6734;1.1781,.364,-1.9272;1.2137,.9083,-1.1049;-1.407,-1.2974,-2.0219;2.0319,-.0781,-1.9599;-1.3952,-1.4784,1.0524;-1.1135,-1.5202,.1078;1.2822,1.8543,.3125;.9166,2.7042,.051;.6212,1.4863,.9464; 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 206.2410985645 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 3.258e-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 0.014 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:-.5396,.8696,2.0264;-.0854,.6611,2.8498;-.8434,-.001,1.6773;-.8968,-2.1783,1.4847;-.6327,-1.5862,-1.5296;.0322,-.8711,-1.6734;1.1781,.364,-1.9272;1.2137,.9083,-1.1049;-1.407,-1.2974,-2.0219;2.0319,-.0781,-1.9599;-1.3952,-1.4784,1.0524;-1.1135,-1.5202,.1078;1.2822,1.8543,.3125;.9166,2.7042,.051;.6212,1.4863,.9464; 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 1095 GEPOL Volume 590.9743 GEPOL Surface-area 499.5812 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42685656 206.24109856 -587.66795512 -936.46191568 348.79396056 -0.04617703 -760.51776053 379.09090397 2.00616199 25.000004669284 25.000004669284 50.000009338567 -25.064584588712 -2.231861305378 -27.296445894091 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 -529.9952 -529.9932 -529.9903 -529.9882 -529.9860 -30.3882 -30.0826 -30.0728 -29.5566 -29.5498 -15.9019 -15.8590 -15.8396 -15.7671 -15.7378 -13.0671 -12.9841 -12.0505 -11.9640 -11.4584 -10.0144 -9.9765 -9.9174 -9.8644 -9.8468 3.4796 4.5028 4.5744 5.5138 5.6027 7.5872 8.7889 8.8303 10.0770 10.1072 22.5520 23.1394 23.5230 23.6406 24.3513 25.0721 25.5525 25.9220 26.0574 27.0601 27.6918 27.7836 27.8717 28.9744 29.2140 31.4364 31.5558 32.3430 32.4941 32.6690 33.2299 33.9301 34.2937 36.7304 36.9127 47.6522 47.6916 48.1766 48.2683 48.3972 48.6000 48.6649 48.6881 48.7573 48.8053 48.9667 48.9786 49.4438 49.4723 49.5234 52.0102 52.1181 53.6007 54.3102 54.3628 68.1733 68.9871 69.1460 69.2126 69.8878 74.5548 75.3638 75.5423 76.0593 76.2281 688.4521 688.4816 695.1258 695.1537 695.9523 -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 -0.921105 0.457656 0.463078 0.457669 -0.919856 0.461847 -0.919536 0.461764 0.457715 0.457750 -0.919134 0.462207 -0.919737 0.457617 0.462066 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 8.9211 0.5423 0.5369 0.5423 8.9199 0.5382 8.9195 0.5382 0.5423 0.5423 8.9191 0.5378 8.9197 0.5424 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 -0.9211 0.4577 0.4631 0.4577 -0.9199 0.4618 -0.9195 0.4618 0.4577 0.4577 -0.9191 0.4622 -0.9197 0.4576 0.4621 1.6192 0.7747 0.8132 0.7746 1.6211 0.8145 1.6215 0.8145 0.7740 0.7741 1.6218 0.8138 1.6216 0.7741 0.8144 1.6192 0.7747 0.8132 0.7746 1.6211 0.8145 1.6215 0.8145 0.7740 0.7741 1.6218 0.8138 1.6216 0.7741 0.8144 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7754 0.6466 0.1663 0.1666 0.7756 0.6485 0.7756 0.1658 0.1662 0.6484 0.7756 0.1664 0.6485 0.7756 0.6484 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003992916 -381.394979981393 0.56916 0.00895 0.57812 -0.19401 -0.00824 -0.20225 0.40611 0.00909 0.41520 0.73994 1.88078 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:-.5425,.8672,2.0264;-.0732,.647,2.8365;-.8586,.0017,1.6688;-.8825,-2.1556,1.494;-.6285,-1.5842,-1.5295;.0324,-.8657,-1.6741;1.1786,.3669,-1.9265;1.2144,.9076,-1.1017;-1.4076,-1.2996,-2.0156;2.0271,-.0842,-1.958;-1.4,-1.4753,1.0478;-1.1084,-1.5189,.1058;1.2789,1.8489,.3165;.917,2.6995,.0524;.6151,1.4816,.9486; 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 206.4287754512 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 3.250e-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 0.010 sec Total time needed 0.025 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:-.5425,.8672,2.0264;-.0732,.647,2.8365;-.8586,.0017,1.6688;-.8825,-2.1556,1.494;-.6285,-1.5842,-1.5295;.0324,-.8657,-1.6741;1.1786,.3669,-1.9265;1.2144,.9076,-1.1017;-1.4076,-1.2996,-2.0156;2.0271,-.0842,-1.958;-1.4,-1.4753,1.0478;-1.1084,-1.5189,.1058;1.2789,1.8489,.3165;.917,2.6995,.0524;.6151,1.4816,.9486; 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 1097 GEPOL Volume 590.4915 GEPOL Surface-area 499.1000 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42696440 206.42877545 -587.85573985 -936.81922233 348.96348248 -0.04642536 -760.51614001 379.08917561 2.00616686 25.000005606606 25.000005606606 50.000011213212 -25.064336779411 -2.231998263282 -27.296335042693 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 -530.0185 -529.9918 -529.9872 -529.9830 -529.9800 -30.3902 -30.0813 -30.0721 -29.5543 -29.5389 -15.9076 -15.8584 -15.8523 -15.7723 -15.7409 -13.0600 -12.9750 -12.0542 -11.9618 -11.4651 -10.0133 -9.9755 -9.9141 -9.8603 -9.8434 3.4764 4.4978 4.5808 5.5189 5.6173 7.5826 8.7883 8.8494 10.0929 10.1148 22.5310 23.1528 23.5356 23.6559 24.3408 25.0560 25.5293 25.9188 26.0473 27.0510 27.6737 27.7664 27.8688 28.9869 29.2199 31.4527 31.5429 32.3206 32.5036 32.6639 33.2919 33.9576 34.3181 36.7385 36.9400 47.6789 47.7105 48.1843 48.2765 48.4032 48.6055 48.6605 48.6971 48.7570 48.7978 48.9640 48.9788 49.4500 49.4792 49.5296 51.9835 52.0574 53.5807 54.2923 54.3496 68.1307 68.9875 69.1579 69.2358 69.8979 74.5908 75.3897 75.5944 76.0916 76.2659 688.4709 688.4904 695.1625 695.1962 695.9801 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 -0.921371 0.457579 0.463185 0.457928 -0.919937 0.461939 -0.919694 0.461895 0.457818 0.457799 -0.919147 0.462519 -0.920243 0.457577 0.462153 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 8.9214 0.5424 0.5368 0.5421 8.9199 0.5381 8.9197 0.5381 0.5422 0.5422 8.9191 0.5375 8.9202 0.5424 0.5378 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 -0.9214 0.4576 0.4632 0.4579 -0.9199 0.4619 -0.9197 0.4619 0.4578 0.4578 -0.9191 0.4625 -0.9202 0.4576 0.4622 1.6193 0.7747 0.8132 0.7744 1.6210 0.8145 1.6214 0.8145 0.7739 0.7740 1.6225 0.8135 1.6209 0.7741 0.8144 1.6193 0.7747 0.8132 0.7744 1.6210 0.8145 1.6214 0.8145 0.7739 0.7740 1.6225 0.8135 1.6209 0.7741 0.8144 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7752 0.6448 0.1676 0.1683 0.7752 0.6478 0.7754 0.1665 0.1668 0.6478 0.7755 0.1669 0.6474 0.7756 0.6470 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004003542 -381.395004665454 0.58506 0.00645 0.59151 -0.19454 -0.01210 -0.20665 0.40534 0.00804 0.41337 0.75064 1.90798 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:-.5446,.8681,2.0286;-.0678,.6456,2.8354;-.8578,.0009,1.6718;-.8844,-2.1573,1.4919;-.6305,-1.5826,-1.5291;.0315,-.8653,-1.674;1.1811,.3644,-1.9254;1.2159,.9061,-1.1012;-1.4084,-1.3,-2.018;2.0302,-.0857,-1.9574;-1.3978,-1.4753,1.0483;-1.1077,-1.5169,.1059;1.2754,1.8495,.3151;.9168,2.7022,.0522;.6106,1.4833,.9471; 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 206.4296273329 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 3.251e-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 0.010 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:-.5446,.8681,2.0286;-.0678,.6456,2.8354;-.8578,.0009,1.6718;-.8844,-2.1573,1.4919;-.6305,-1.5826,-1.5291;.0315,-.8653,-1.674;1.1811,.3644,-1.9254;1.2159,.9061,-1.1012;-1.4084,-1.3,-2.018;2.0302,-.0857,-1.9574;-1.3978,-1.4753,1.0483;-1.1077,-1.5169,.1059;1.2754,1.8495,.3151;.9168,2.7022,.0522;.6106,1.4833,.9471; 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 1099 GEPOL Volume 590.4750 GEPOL Surface-area 499.0838 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42695109 206.42962733 -587.85657842 -936.82344490 348.96686648 -0.04638223 -760.51543540 379.08848431 2.00616866 25.000005251189 25.000005251189 50.000010502378 -25.064358972235 -2.232006522553 -27.296365494788 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 -530.0224 -529.9924 -529.9905 -529.9802 -529.9615 -30.3900 -30.0857 -30.0665 -29.5574 -29.5343 -15.9110 -15.8592 -15.8428 -15.7768 -15.7467 -13.0580 -12.9762 -12.0504 -11.9612 -11.4612 -10.0120 -9.9760 -9.9136 -9.8629 -9.8395 3.4782 4.5004 4.5805 5.5169 5.6199 7.5843 8.7916 8.8496 10.0953 10.1145 22.5289 23.1559 23.5426 23.6603 24.3439 25.0572 25.5350 25.9158 26.0457 27.0483 27.6799 27.7653 27.8648 28.9829 29.2130 31.4572 31.5481 32.3298 32.5119 32.6653 33.2871 33.9533 34.3120 36.7243 36.9328 47.6762 47.7077 48.1891 48.2776 48.4041 48.6069 48.6580 48.6978 48.7542 48.7987 48.9627 48.9846 49.4480 49.4801 49.5302 52.0012 52.0604 53.5772 54.2888 54.3521 68.1446 69.0044 69.1705 69.2411 69.9080 74.5976 75.4016 75.5869 76.0896 76.2545 688.4678 688.4975 695.1629 695.1989 695.9816 -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 -0.921156 0.457517 0.463136 0.457823 -0.919972 0.461988 -0.919782 0.461921 0.457861 0.457809 -0.919222 0.462594 -0.920187 0.457586 0.462084 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 8.9212 0.5425 0.5369 0.5422 8.9200 0.5380 8.9198 0.5381 0.5421 0.5422 8.9192 0.5374 8.9202 0.5424 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 -0.9212 0.4575 0.4631 0.4578 -0.9200 0.4620 -0.9198 0.4619 0.4579 0.4578 -0.9192 0.4626 -0.9202 0.4576 0.4621 1.6197 0.7747 0.8131 0.7744 1.6210 0.8145 1.6212 0.8145 0.7739 0.7740 1.6222 0.8135 1.6209 0.7741 0.8145 1.6197 0.7747 0.8131 0.7744 1.6210 0.8145 1.6212 0.8145 0.7739 0.7740 1.6222 0.8135 1.6209 0.7741 0.8145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7754 0.6450 0.1677 0.1681 0.7752 0.6477 0.7754 0.1666 0.1669 0.6476 0.7755 0.1670 0.6472 0.7756 0.6470 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004002683 -381.394998399804 0.59220 0.00692 0.59912 -0.19568 -0.01170 -0.20739 0.39827 0.00703 0.40530 0.75247 1.91264 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:-.5424,.8667,2.0289;-.0703,.6449,2.8367;-.8559,-.0003,1.6737;-.8822,-2.1558,1.4919;-.6318,-1.5818,-1.5301;.0304,-.8642,-1.6742;1.1836,.3632,-1.9252;1.2173,.9049,-1.1007;-1.4111,-1.2967,-2.0175;2.0325,-.089,-1.955;-1.3978,-1.4762,1.0477;-1.1079,-1.5179,.1051;1.2742,1.8513,.3135;.9136,2.7037,.0508;.6104,1.484,.9457; 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 206.4052627057 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 3.251e-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:-.5424,.8667,2.0289;-.0703,.6449,2.8367;-.8559,-.0003,1.6737;-.8822,-2.1558,1.4919;-.6318,-1.5818,-1.5301;.0304,-.8642,-1.6742;1.1836,.3632,-1.9252;1.2173,.9049,-1.1007;-1.4111,-1.2967,-2.0175;2.0325,-.089,-1.955;-1.3978,-1.4762,1.0477;-1.1079,-1.5179,.1051;1.2742,1.8513,.3135;.9136,2.7037,.0508;.6104,1.484,.9457; 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 1099 GEPOL Volume 590.5509 GEPOL Surface-area 499.2137 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42695306 206.40526271 -587.83221577 -936.77506912 348.94285335 -0.04642703 -760.51380965 379.08685658 2.00617298 25.000005388143 25.000005388143 50.000010776286 -25.064179155653 -2.231978725746 -27.296157881399 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 -530.0188 -529.9882 -529.9842 -529.9809 -529.9771 -30.3888 -30.0801 -30.0702 -29.5488 -29.5432 -15.9037 -15.8560 -15.8538 -15.7706 -15.7431 -13.0583 -12.9759 -12.0548 -11.9571 -11.4614 -10.0163 -9.9724 -9.9132 -9.8601 -9.8432 3.4773 4.5001 4.5784 5.5113 5.6243 7.5821 8.7889 8.8468 10.0936 10.1109 22.5277 23.1529 23.5469 23.6597 24.3487 25.0583 25.5277 25.9156 26.0474 27.0532 27.6893 27.7624 27.8721 28.9806 29.2030 31.4597 31.5459 32.3290 32.5058 32.6669 33.2864 33.9491 34.3078 36.7108 36.9323 47.6689 47.7067 48.1920 48.2796 48.3986 48.6034 48.6632 48.7003 48.7591 48.7973 48.9657 48.9809 49.4476 49.4790 49.5261 52.0013 52.0650 53.5780 54.2921 54.3495 68.1554 68.9922 69.1562 69.2255 69.9352 74.5877 75.3938 75.5746 76.0671 76.2530 688.4695 688.4909 695.1672 695.1867 695.9775 -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 -0.921365 0.457560 0.463212 0.457708 -0.919870 0.461910 -0.919787 0.461914 0.457907 0.457813 -0.919115 0.462464 -0.920140 0.457654 0.462134 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 8.9214 0.5424 0.5368 0.5423 8.9199 0.5381 8.9198 0.5381 0.5421 0.5422 8.9191 0.5375 8.9201 0.5423 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 -0.9214 0.4576 0.4632 0.4577 -0.9199 0.4619 -0.9198 0.4619 0.4579 0.4578 -0.9191 0.4625 -0.9201 0.4577 0.4621 1.6194 0.7746 0.8131 0.7745 1.6211 0.8145 1.6212 0.8144 0.7739 0.7741 1.6223 0.8136 1.6210 0.7741 0.8144 1.6194 0.7746 0.8131 0.7745 1.6211 0.8145 1.6212 0.8144 0.7739 0.7741 1.6223 0.8136 1.6210 0.7741 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7753 0.6450 0.1674 0.1681 0.7753 0.6478 0.7754 0.1668 0.1668 0.6476 0.7755 0.1670 0.6473 0.7755 0.6471 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004001876 -381.395006750342 0.58696 0.00698 0.59394 -0.19368 -0.01098 -0.20466 0.40541 0.00711 0.41252 0.75155 1.91028 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:-.5424,.8667,2.0289;-.0703,.6449,2.8367;-.8559,-.0003,1.6737;-.8822,-2.1558,1.4919;-.6318,-1.5818,-1.5301;.0304,-.8642,-1.6742;1.1836,.3632,-1.9252;1.2173,.9049,-1.1007;-1.4111,-1.2967,-2.0175;2.0325,-.089,-1.955;-1.3978,-1.4762,1.0477;-1.1079,-1.5179,.1051;1.2742,1.8513,.3135;.9136,2.7037,.0508;.6104,1.484,.9457; 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 206.4052627057 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 3.251e-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 0.010 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:-.5424,.8667,2.0289;-.0703,.6449,2.8367;-.8559,-.0003,1.6737;-.8822,-2.1558,1.4919;-.6318,-1.5818,-1.5301;.0304,-.8642,-1.6742;1.1836,.3632,-1.9252;1.2173,.9049,-1.1007;-1.4111,-1.2967,-2.0175;2.0325,-.089,-1.955;-1.3978,-1.4762,1.0477;-1.1079,-1.5179,.1051;1.2742,1.8513,.3135;.9136,2.7037,.0508;.6104,1.484,.9457; 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 1099 GEPOL Volume 590.5509 GEPOL Surface-area 499.2137 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42697187 206.40526271 -587.83223458 -936.77538801 348.94315344 -0.04642322 -760.51413671 379.08716484 2.00617221 25.000005404340 25.000005404340 50.000010808680 -25.064153641093 -2.231978474946 -27.296132116040 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 -530.0149 -530.0012 -529.9984 -529.9869 -529.9522 -30.3889 -30.0827 -30.0684 -29.5530 -29.5393 -15.9062 -15.8570 -15.8454 -15.7740 -15.7458 -13.0593 -12.9752 -12.0525 -11.9596 -11.4623 -10.0123 -9.9769 -9.9155 -9.8612 -9.8405 3.4774 4.5005 4.5775 5.5093 5.6260 7.5821 8.7893 8.8462 10.0905 10.1141 22.5290 23.1520 23.5459 23.6574 24.3496 25.0598 25.5329 25.9153 26.0439 27.0508 27.6906 27.7617 27.8712 28.9782 29.2055 31.4619 31.5442 32.3268 32.5017 32.6701 33.2902 33.9476 34.3062 36.7115 36.9312 47.6681 47.7074 48.1906 48.2781 48.4023 48.6044 48.6603 48.6991 48.7561 48.7996 48.9636 48.9840 49.4478 49.4776 49.5268 51.9986 52.0677 53.5781 54.2928 54.3482 68.1574 68.9892 69.1528 69.2241 69.9398 74.5887 75.3919 75.5730 76.0640 76.2580 688.4575 688.5012 695.1610 695.1906 695.9777 -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 -0.920929 0.457363 0.463027 0.457816 -0.919989 0.461971 -0.919891 0.461991 0.457969 0.457841 -0.919301 0.462518 -0.920177 0.457661 0.462127 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 8.9209 0.5426 0.5370 0.5422 8.9200 0.5380 8.9199 0.5380 0.5420 0.5422 8.9193 0.5375 8.9202 0.5423 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 -0.9209 0.4574 0.4630 0.4578 -0.9200 0.4620 -0.9199 0.4620 0.4580 0.4578 -0.9193 0.4625 -0.9202 0.4577 0.4621 1.6198 0.7748 0.8132 0.7744 1.6210 0.8145 1.6211 0.8143 0.7739 0.7740 1.6221 0.8136 1.6209 0.7741 0.8144 1.6198 0.7748 0.8132 0.7744 1.6210 0.8145 1.6211 0.8143 0.7739 0.7740 1.6221 0.8136 1.6209 0.7741 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7755 0.6453 0.1675 0.1681 0.7752 0.6477 0.7753 0.1667 0.1668 0.6475 0.7755 0.1669 0.6472 0.7755 0.6471 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004001876 -381.395025557244 0.58696 0.00723 0.59420 -0.19368 -0.01075 -0.20443 0.40541 0.00708 0.41249 0.75167 1.91060