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:-.2113,.6598,2.1584;-.8099,.0108,1.7249;.3176,.1528,2.7761;-1.1816,-1.4783,.152;-.2851,-1.8286,-1.2812;-.6989,-2.1323,-2.0901;1.0884,.3773,-1.9541;1.0897,.9683,-1.1669;.2262,-1.0227,-1.5211;2.0113,.1992,-2.1424;-1.7418,-1.1435,.8848;-2.5335,-.7876,.4783;1.1587,1.9252,.2335;.7468,2.7882,.1709;.6902,1.4569,.9618; 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 206.7093586913 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 3.225e-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:-.2113,.6598,2.1584;-.8099,.0108,1.7249;.3176,.1528,2.7761;-1.1816,-1.4783,.152;-.2851,-1.8286,-1.2812;-.6989,-2.1323,-2.0901;1.0884,.3773,-1.9541;1.0897,.9683,-1.1669;.2262,-1.0227,-1.5211;2.0113,.1992,-2.1424;-1.7418,-1.1435,.8848;-2.5335,-.7876,.4783;1.1587,1.9252,.2335;.7468,2.7882,.1709;.6902,1.4569,.9618; 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 1111 GEPOL Volume 592.2406 GEPOL Surface-area 500.7701 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42459544 206.70935869 -588.13395413 -937.61112652 349.47717239 -0.04238364 -760.55195146 379.12735602 2.00605928 24.999999595030 24.999999595030 49.999999190060 -25.072411373567 -2.232184542032 -27.304595915599 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 -529.9975 -529.9588 -529.9540 -529.9487 -529.8958 -30.3749 -30.0901 -30.0506 -29.5765 -29.5468 -16.0963 -15.9642 -15.9191 -15.8539 -15.7987 -13.0975 -13.0082 -11.8992 -11.8655 -11.2141 -10.0368 -9.9702 -9.9535 -9.8890 -9.8087 3.5049 4.5619 4.5981 5.5140 5.5606 7.7350 8.7679 8.8786 10.0370 10.1379 22.7155 23.1484 23.6394 23.7905 24.0362 25.0143 25.2982 26.0563 26.2456 26.8086 27.0950 27.7585 27.9637 28.6039 29.1516 31.6799 31.7919 32.6694 32.7110 32.9358 33.3149 33.8387 33.9823 36.4018 36.6290 47.3502 47.5851 48.2736 48.3659 48.4784 48.6544 48.7081 48.7425 48.7670 48.8096 49.0111 49.0516 49.4405 49.4744 49.5905 52.4954 52.6968 53.5598 54.3301 54.4556 68.1799 69.0512 69.3571 69.4261 69.8716 74.7165 75.3803 75.6161 76.2111 76.4660 688.3853 688.5468 694.6177 695.0146 695.7257 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 -0.921068 0.463798 0.458591 0.464898 -0.927113 0.457753 -0.921756 0.464364 0.462053 0.458106 -0.918195 0.459035 -0.922623 0.458356 0.463801 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 0.5362 0.5414 0.5351 8.9271 0.5422 8.9218 0.5356 0.5379 0.5419 8.9182 0.5410 8.9226 0.5416 0.5362 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 0.4638 0.4586 0.4649 -0.9271 0.4578 -0.9218 0.4644 0.4621 0.4581 -0.9182 0.4590 -0.9226 0.4584 0.4638 1.6189 0.8125 0.7739 0.8110 1.6059 0.7754 1.6181 0.8120 0.8143 0.7744 1.6236 0.7743 1.6165 0.7742 0.8127 1.6189 0.8125 0.7739 0.8110 1.6059 0.7754 1.6181 0.8120 0.8143 0.7744 1.6236 0.7743 1.6165 0.7742 0.8127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6501 0.7746 0.1637 0.1619 0.1512 0.6579 0.7749 0.6493 0.6488 0.1636 0.7752 0.1630 0.7736 0.7747 0.6484 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 -0.003972698 -381.392995460700 -0.13333 -0.01950 -0.15283 0.14556 0.01552 0.16108 -0.61545 0.00576 -0.60969 0.64886 1.64928 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:-.2335,.6669,2.1679;-.8008,.0045,1.7074;.3262,.1533,2.7583;-1.2113,-1.4548,.1056;-.2366,-1.8484,-1.2726;-.7192,-2.1232,-2.0605;1.0775,.3993,-1.9588;1.0987,.978,-1.1607;.2467,-1.0299,-1.5338;1.9984,.1874,-2.1386;-1.7408,-1.168,.8848;-2.5345,-.7696,.5139;1.1786,1.9229,.2543;.7391,2.773,.1543;.6782,1.454,.9635; 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 206.1306734038 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 3.283e-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:-.2335,.6669,2.1679;-.8008,.0045,1.7074;.3262,.1533,2.7583;-1.2113,-1.4548,.1056;-.2366,-1.8484,-1.2726;-.7192,-2.1232,-2.0605;1.0775,.3993,-1.9588;1.0987,.978,-1.1607;.2467,-1.0299,-1.5338;1.9984,.1874,-2.1386;-1.7408,-1.168,.8848;-2.5345,-.7696,.5139;1.1786,1.9229,.2543;.7391,2.773,.1543;.6782,1.454,.9635; 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 1118 GEPOL Volume 594.1931 GEPOL Surface-area 503.0248 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42599086 206.13067340 -587.55666427 -936.39861747 348.84195321 -0.04427738 -760.49839359 379.07240273 2.00620881 25.000011839652 25.000011839652 50.000023679303 -25.063432277615 -2.231238853297 -27.294671130912 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 -530.0242 -529.9923 -529.9796 -529.9758 -529.9491 -30.3520 -30.0685 -30.0322 -29.5606 -29.5316 -15.9539 -15.8755 -15.8459 -15.8137 -15.7668 -13.0824 -12.9523 -11.9804 -11.9112 -11.3308 -10.0132 -9.9617 -9.9459 -9.8911 -9.8344 3.4659 4.5237 4.5587 5.4817 5.5153 7.6536 8.7131 8.8019 9.9788 10.0591 22.7533 23.1049 23.6240 23.8027 24.0211 25.0435 25.4245 26.0767 26.2331 26.8170 27.1885 27.7875 27.9744 28.7420 29.1813 31.4497 31.6602 32.4948 32.6097 32.7951 33.1804 33.7608 33.9890 36.5025 36.7626 47.4449 47.5975 48.2542 48.3135 48.4683 48.6584 48.6806 48.7200 48.7515 48.8021 49.0017 49.0060 49.3857 49.4439 49.5473 52.3710 52.4266 53.6099 54.3445 54.4169 68.0898 69.0033 69.1874 69.2400 69.7669 74.4672 75.2064 75.3622 75.9344 76.1751 688.3552 688.4288 694.7641 694.9854 695.7620 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 -0.919855 0.462460 0.458442 0.461942 -0.922958 0.457318 -0.920686 0.463299 0.461425 0.457861 -0.917486 0.458627 -0.921255 0.458046 0.462820 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 0.5375 0.5416 0.5381 8.9230 0.5427 8.9207 0.5367 0.5386 0.5421 8.9175 0.5414 8.9213 0.5420 0.5372 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 0.4625 0.4584 0.4619 -0.9230 0.4573 -0.9207 0.4633 0.4614 0.4579 -0.9175 0.4586 -0.9213 0.4580 0.4628 1.6206 0.8137 0.7739 0.8139 1.6131 0.7754 1.6197 0.8129 0.8146 0.7744 1.6238 0.7741 1.6185 0.7743 0.8135 1.6206 0.8137 0.7739 0.8139 1.6131 0.7754 1.6197 0.8129 0.8146 0.7744 1.6238 0.7741 1.6185 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 0.6505 0.7749 0.1643 0.1629 0.1570 0.6561 0.7759 0.6499 0.6493 0.1640 0.7754 0.1636 0.7746 0.7752 0.6487 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 -0.003972334 -381.394439508397 -0.22385 -0.01561 -0.23946 0.18958 0.01333 0.20291 -0.70080 0.00588 -0.69492 0.76251 1.93815 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:-.2648,.6695,2.1709;-.8011,-.0117,1.6966;.3388,.1562,2.724;-1.2143,-1.4281,.0673;-.1883,-1.8666,-1.2558;-.7492,-2.0948,-2.0176;1.061,.4241,-1.965;1.1038,.9806,-1.1493;.259,-1.0282,-1.5288;1.9772,.1727,-2.1326;-1.7372,-1.197,.8753;-2.5177,-.7468,.5255;1.2014,1.9141,.2783;.7311,2.7452,.1237;.6671,1.4562,.9727; 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 205.8564275124 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 3.345e-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:-.2648,.6695,2.1709;-.8011,-.0117,1.6966;.3388,.1562,2.724;-1.2143,-1.4281,.0673;-.1883,-1.8666,-1.2558;-.7492,-2.0948,-2.0176;1.061,.4241,-1.965;1.1038,.9806,-1.1493;.259,-1.0282,-1.5288;1.9772,.1727,-2.1326;-1.7372,-1.197,.8753;-2.5177,-.7468,.5255;1.2014,1.9141,.2783;.7311,2.7452,.1237;.6671,1.4562,.9727; 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 594.8843 GEPOL Surface-area 503.3622 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42639392 205.85642751 -587.28282144 -935.75767014 348.47484871 -0.04676366 -760.43566133 379.00926741 2.00637749 25.000018187588 25.000018187588 50.000036375177 -25.053013335047 -2.230333834054 -27.283347169101 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 -530.0419 -530.0225 -530.0200 -530.0113 -530.0026 -30.3332 -30.0455 -30.0145 -29.5344 -29.5129 -15.8053 -15.7833 -15.7743 -15.7407 -15.6761 -13.0674 -12.9059 -12.0810 -11.9704 -11.4704 -9.9910 -9.9628 -9.9383 -9.8866 -9.8402 3.4130 4.4698 4.5230 5.4488 5.4724 7.5561 8.6427 8.7153 9.8918 9.9678 22.7369 23.0692 23.5933 23.7884 23.9568 25.0676 25.5215 26.1040 26.2511 26.8245 27.3246 27.8341 27.9935 28.9091 29.2936 31.2924 31.5390 32.2411 32.4820 32.6438 33.1635 33.7561 34.0150 36.5967 36.9126 47.5592 47.6211 48.2222 48.2776 48.4220 48.5910 48.6721 48.7067 48.7938 48.8253 48.9986 49.0165 49.3973 49.4394 49.5248 52.0357 52.1173 53.6300 54.3003 54.3479 67.9506 68.8460 68.9837 69.0811 69.5043 74.1765 74.8537 75.0907 75.4901 75.8694 688.2963 688.3301 694.8658 694.9538 695.7914 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 -0.918295 0.460949 0.458036 0.460025 -0.919043 0.456888 -0.919542 0.461928 0.460527 0.457519 -0.916687 0.457793 -0.919332 0.457636 0.461598 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 8.9183 0.5391 0.5420 0.5400 8.9190 0.5431 8.9195 0.5381 0.5395 0.5425 8.9167 0.5422 8.9193 0.5424 0.5384 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 -0.9183 0.4609 0.4580 0.4600 -0.9190 0.4569 -0.9195 0.4619 0.4605 0.4575 -0.9167 0.4578 -0.9193 0.4576 0.4616 1.6227 0.8150 0.7740 0.8151 1.6199 0.7755 1.6213 0.8140 0.8149 0.7745 1.6241 0.7745 1.6215 0.7744 0.8143 1.6227 0.8150 0.7740 0.8151 1.6199 0.7755 1.6213 0.8140 0.8149 0.7745 1.6241 0.7745 1.6215 0.7744 0.8143 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6510 0.7756 0.1649 0.1642 0.1615 0.6536 0.7768 0.6507 0.6498 0.1643 0.7758 0.1647 0.7757 0.7758 0.6495 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 -0.003992300 -381.394725125644 -0.29107 -0.00838 -0.29945 0.26067 0.00825 0.26892 -0.77045 0.00529 -0.76516 0.86456 2.19752 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:-.2622,.6684,2.1678;-.8046,-.0082,1.6973;.3369,.1548,2.7214;-1.2138,-1.4353,.0764;-.2043,-1.8523,-1.2523;-.7289,-2.1055,-2.0169;1.0567,.4261,-1.9656;1.1001,.9819,-1.1504;.2605,-1.0276,-1.5293;1.9714,.1757,-2.1347;-1.738,-1.1905,.8745;-2.5165,-.7478,.5193;1.2011,1.9105,.2766;.7372,2.7423,.1285;.6712,1.453,.9728; 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 206.2873202964 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 3.320e-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:-.2622,.6684,2.1678;-.8046,-.0082,1.6973;.3369,.1548,2.7214;-1.2138,-1.4353,.0764;-.2043,-1.8523,-1.2523;-.7289,-2.1055,-2.0169;1.0567,.4261,-1.9656;1.1001,.9819,-1.1504;.2605,-1.0276,-1.5293;1.9714,.1757,-2.1347;-1.738,-1.1905,.8745;-2.5165,-.7478,.5193;1.2011,1.9105,.2766;.7372,2.7423,.1285;.6712,1.453,.9728; 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 593.6033 GEPOL Surface-area 502.2347 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42660037 206.28732030 -587.71392067 -936.61016909 348.89624842 -0.04593289 -760.49958443 379.07298405 2.00620887 25.000018950742 25.000018950742 50.000037901483 -25.061843842322 -2.231173883030 -27.293017725352 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 -530.0179 -530.0121 -530.0006 -529.9939 -529.9905 -30.3684 -30.0677 -30.0623 -29.5673 -29.5458 -15.8771 -15.8189 -15.8115 -15.7866 -15.7462 -13.0757 -12.9341 -12.0545 -11.9793 -11.4497 -9.9977 -9.9697 -9.9410 -9.8847 -9.8553 3.4519 4.5257 4.5509 5.4821 5.5331 7.6245 8.7188 8.7591 9.9780 10.0086 22.7285 23.0597 23.6007 23.7970 24.0007 25.0807 25.5027 26.1038 26.2617 26.8458 27.2809 27.8467 28.0088 28.9138 29.3141 31.3642 31.5794 32.2823 32.5389 32.7557 33.2276 33.8092 34.0349 36.6356 36.9059 47.5752 47.6457 48.2146 48.2652 48.4241 48.5927 48.6580 48.6913 48.7711 48.7876 48.9866 48.9929 49.3989 49.4404 49.5298 52.1191 52.1359 53.6345 54.3094 54.3742 68.1478 68.9594 69.1185 69.1695 69.8049 74.3876 75.1340 75.2334 75.7772 76.0611 688.3714 688.4020 694.9333 694.9981 695.8359 -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 -0.918716 0.461384 0.458103 0.461386 -0.920423 0.457625 -0.919819 0.462188 0.460952 0.457461 -0.917854 0.457762 -0.919744 0.457773 0.461921 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 8.9187 0.5386 0.5419 0.5386 8.9204 0.5424 8.9198 0.5378 0.5390 0.5425 8.9179 0.5422 8.9197 0.5422 0.5381 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 -0.9187 0.4614 0.4581 0.4614 -0.9204 0.4576 -0.9198 0.4622 0.4610 0.4575 -0.9179 0.4578 -0.9197 0.4578 0.4619 1.6223 0.8148 0.7739 0.8143 1.6180 0.7747 1.6211 0.8138 0.8150 0.7745 1.6230 0.7745 1.6210 0.7743 0.8142 1.6223 0.8148 0.7739 0.8143 1.6180 0.7747 1.6211 0.8138 0.8150 0.7745 1.6230 0.7745 1.6210 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 0.6507 0.7755 0.1651 0.1643 0.1613 0.6529 0.7759 0.6503 0.6495 0.1647 0.7758 0.1649 0.7757 0.7757 0.6492 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 -0.003997510 -381.394951547323 -0.24371 -0.01083 -0.25454 0.21544 0.00841 0.22385 -0.76360 -0.00089 -0.76448 0.83626 2.12561 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:-.267,.6681,2.1642;-.8109,-.0071,1.6951;.3343,.1555,2.7132;-1.2023,-1.4399,.0797;-.1952,-1.8541,-1.2463;-.7403,-2.0917,-2.0042;1.052,.429,-1.9656;1.0986,.982,-1.1493;.2592,-1.0223,-1.5191;1.9644,.1759,-2.1363;-1.7349,-1.1921,.8692;-2.5067,-.7467,.5082;1.2035,1.9054,.2782;.7401,2.7344,.1257;.672,1.4489,.9729; 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 206.5610672048 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 3.302e-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 0.020 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.267,.6681,2.1642;-.8109,-.0071,1.6951;.3343,.1555,2.7132;-1.2023,-1.4399,.0797;-.1952,-1.8541,-1.2463;-.7403,-2.0917,-2.0042;1.052,.429,-1.9656;1.0986,.982,-1.1493;.2592,-1.0223,-1.5191;1.9644,.1759,-2.1363;-1.7349,-1.1921,.8692;-2.5067,-.7467,.5082;1.2035,1.9054,.2782;.7401,2.7344,.1257;.672,1.4489,.9729; 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 592.8898 GEPOL Surface-area 501.4444 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42673875 206.56106720 -587.98780596 -937.11817492 349.13036897 -0.04606123 -760.51164615 379.08490740 2.00617759 25.000017804135 25.000017804135 50.000035608271 -25.063791220645 -2.231455067674 -27.295246288319 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 -529.9989 -529.9976 -529.9911 -529.9872 -529.9852 -30.3816 -30.0800 -30.0705 -29.5717 -29.5525 -15.8811 -15.8397 -15.8244 -15.7938 -15.7526 -13.0770 -12.9290 -12.0652 -11.9802 -11.4603 -9.9978 -9.9690 -9.9405 -9.8807 -9.8487 3.4590 4.5345 4.5674 5.5030 5.5483 7.6388 8.7506 8.7797 10.0157 10.0296 22.7126 23.0606 23.6084 23.7961 23.9880 25.0906 25.4943 26.1044 26.2775 26.8467 27.2952 27.8499 28.0076 28.9540 29.3616 31.3789 31.5986 32.2920 32.5697 32.7426 33.2533 33.8403 34.0767 36.6670 36.9791 47.6189 47.6741 48.2055 48.2622 48.4169 48.5914 48.6531 48.6837 48.7660 48.7781 48.9819 48.9901 49.4106 49.4481 49.5319 52.0822 52.1034 53.6338 54.3152 54.3779 68.1634 68.9845 69.1709 69.2172 69.7857 74.4941 75.2500 75.3193 75.8905 76.0920 688.4124 688.4428 695.0080 695.0444 695.8763 -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 -0.918723 0.461429 0.458056 0.461430 -0.920156 0.457643 -0.919870 0.462275 0.460949 0.457396 -0.918078 0.457608 -0.919626 0.457769 0.461898 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 8.9187 0.5386 0.5419 0.5386 8.9202 0.5424 8.9199 0.5377 0.5391 0.5426 8.9181 0.5424 8.9196 0.5422 0.5381 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 -0.9187 0.4614 0.4581 0.4614 -0.9202 0.4576 -0.9199 0.4623 0.4609 0.4574 -0.9181 0.4576 -0.9196 0.4578 0.4619 1.6224 0.8150 0.7739 0.8146 1.6189 0.7747 1.6211 0.8138 0.8151 0.7745 1.6228 0.7747 1.6213 0.7742 0.8144 1.6224 0.8150 0.7739 0.8146 1.6189 0.7747 1.6211 0.8138 0.8151 0.7745 1.6228 0.7747 1.6213 0.7742 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 0.6505 0.7755 0.1655 0.1647 0.1624 0.6520 0.7759 0.6499 0.6490 0.1651 0.7759 0.1653 0.7757 0.7756 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 -0.004010651 -381.395039530270 -0.25671 -0.00998 -0.26669 0.23005 0.00889 0.23894 -0.76051 -0.00210 -0.76261 0.84249 2.14145 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:-.2808,.6675,2.1613;-.8191,-.0115,1.691;.3367,.1575,2.6949;-1.1854,-1.4392,.0796;-.1836,-1.852,-1.2374;-.7522,-2.0757,-1.9821;1.0425,.438,-1.9644;1.0982,.9813,-1.142;.2626,-1.0162,-1.5107;1.9507,.1741,-2.1384;-1.7329,-1.2009,.8633;-2.4911,-.7353,.4971;1.2122,1.8969,.2872;.7404,2.7174,.1114;.6686,1.4435,.9751; 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 206.8543159278 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 3.282e-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:-.2808,.6675,2.1613;-.8191,-.0115,1.691;.3367,.1575,2.6949;-1.1854,-1.4392,.0796;-.1836,-1.852,-1.2374;-.7522,-2.0757,-1.9821;1.0425,.438,-1.9644;1.0982,.9813,-1.142;.2626,-1.0162,-1.5107;1.9507,.1741,-2.1384;-1.7329,-1.2009,.8633;-2.4911,-.7353,.4971;1.2122,1.8969,.2872;.7404,2.7174,.1114;.6686,1.4435,.9751; 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 1116 GEPOL Volume 592.1660 GEPOL Surface-area 500.6067 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42694556 206.85431593 -588.28126149 -937.65555851 349.37429702 -0.04668788 -760.51646914 379.08952358 2.00616588 25.000018573237 25.000018573237 50.000037146474 -25.063866951306 -2.231631955057 -27.295498906363 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 -530.0070 -530.0049 -530.0044 -529.9955 -529.9905 -30.3924 -30.0820 -30.0818 -29.5657 -29.5562 -15.8731 -15.8531 -15.8283 -15.7781 -15.7484 -13.0689 -12.9216 -12.0848 -12.0001 -11.5004 -9.9946 -9.9712 -9.9420 -9.8775 -9.8460 3.4522 4.5323 4.5731 5.5084 5.5608 7.6354 8.7675 8.7861 10.0266 10.0446 22.6902 23.0594 23.6082 23.7995 23.9738 25.0875 25.4860 26.0982 26.2819 26.8449 27.3040 27.8462 27.9905 29.0169 29.4267 31.3855 31.5897 32.2475 32.5550 32.7167 33.3165 33.8828 34.1150 36.7256 37.0676 47.6753 47.7227 48.1938 48.2568 48.4105 48.5936 48.6459 48.6763 48.7592 48.7724 48.9743 48.9837 49.4290 49.4556 49.5347 51.9585 52.0066 53.6178 54.2923 54.3589 68.1730 68.9258 69.1309 69.2391 69.7785 74.5506 75.2816 75.3682 75.9285 76.0934 688.4296 688.4670 695.0845 695.1117 695.9255 -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 -0.918788 0.461255 0.458071 0.461765 -0.919395 0.457789 -0.920024 0.462169 0.461124 0.457428 -0.919108 0.457438 -0.919393 0.457938 0.461732 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 8.9188 0.5387 0.5419 0.5382 8.9194 0.5422 8.9200 0.5378 0.5389 0.5426 8.9191 0.5426 8.9194 0.5421 0.5383 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 -0.9188 0.4613 0.4581 0.4618 -0.9194 0.4578 -0.9200 0.4622 0.4611 0.4574 -0.9191 0.4574 -0.9194 0.4579 0.4617 1.6225 0.8153 0.7738 0.8145 1.6207 0.7745 1.6211 0.8140 0.8150 0.7744 1.6217 0.7748 1.6220 0.7740 0.8146 1.6225 0.8153 0.7738 0.8145 1.6207 0.7745 1.6211 0.8140 0.8150 0.7744 1.6217 0.7748 1.6220 0.7740 0.8146 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6497 0.7754 0.1662 0.1658 0.1649 0.6493 0.7757 0.6490 0.6481 0.1660 0.7758 0.1664 0.7757 0.7755 0.6487 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 -0.004031341 -381.395120951084 -0.25412 -0.00588 -0.26000 0.24730 0.00732 0.25462 -0.78590 -0.00785 -0.79374 0.87319 2.21947 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:-.2837,.6666,2.1601;-.8209,-.0142,1.6901;.3365,.1597,2.6923;-1.1798,-1.4434,.0802;-.1799,-1.8516,-1.2358;-.7578,-2.0705,-1.9745;1.0404,.4386,-1.9625;1.0991,.9808,-1.1396;.2629,-1.0132,-1.5082;1.9474,.1744,-2.1419;-1.7319,-1.201,.8608;-2.4866,-.7323,.4921;1.2115,1.8942,.2883;.7435,2.7148,.109;.6659,1.4424,.9755; 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 206.9996130654 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 3.273e-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 0.011 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:-.2837,.6666,2.1601;-.8209,-.0142,1.6901;.3365,.1597,2.6923;-1.1798,-1.4434,.0802;-.1799,-1.8516,-1.2358;-.7578,-2.0705,-1.9745;1.0404,.4386,-1.9625;1.0991,.9808,-1.1396;.2629,-1.0132,-1.5082;1.9474,.1744,-2.1419;-1.7319,-1.201,.8608;-2.4866,-.7323,.4921;1.2115,1.8942,.2883;.7435,2.7148,.109;.6659,1.4424,.9755; 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 1114 GEPOL Volume 591.8133 GEPOL Surface-area 500.1391 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42695132 206.99961307 -588.42656439 -937.93725055 349.51068617 -0.04667015 -760.51668551 379.08973419 2.00616534 25.000017791665 25.000017791665 50.000035583329 -25.064228633392 -2.231768506816 -27.295997140208 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 -530.0003 -529.9999 -529.9885 -529.9847 -30.3946 -30.0840 -30.0803 -29.5623 -29.5532 -15.8756 -15.8628 -15.8352 -15.7871 -15.7541 -13.0659 -12.9173 -12.0828 -11.9953 -11.4970 -9.9930 -9.9702 -9.9419 -9.8727 -9.8421 3.4551 4.5368 4.5787 5.5152 5.5699 7.6443 8.7758 8.7973 10.0382 10.0571 22.6912 23.0596 23.6209 23.8029 23.9723 25.0818 25.4732 26.0911 26.2871 26.8390 27.2944 27.8379 27.9816 29.0210 29.4330 31.3975 31.5966 32.2537 32.5750 32.7180 33.3421 33.9002 34.1285 36.7217 37.0859 47.6891 47.7395 48.1978 48.2638 48.4172 48.6020 48.6417 48.6786 48.7561 48.7694 48.9725 48.9827 49.4366 49.4607 49.5375 51.9390 51.9979 53.6057 54.2778 54.3503 68.1828 68.9503 69.1694 69.2612 69.7858 74.5840 75.3062 75.4088 75.9749 76.1390 688.4470 688.4838 695.1118 695.1413 695.9517 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 -0.918945 0.461301 0.457979 0.461794 -0.919362 0.457775 -0.920130 0.462366 0.461259 0.457478 -0.919146 0.457334 -0.919442 0.457938 0.461803 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 8.9189 0.5387 0.5420 0.5382 8.9194 0.5422 8.9201 0.5376 0.5387 0.5425 8.9191 0.5427 8.9194 0.5421 0.5382 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 -0.9189 0.4613 0.4580 0.4618 -0.9194 0.4578 -0.9201 0.4624 0.4613 0.4575 -0.9191 0.4573 -0.9194 0.4579 0.4618 1.6223 0.8153 0.7738 0.8145 1.6210 0.7745 1.6211 0.8138 0.8150 0.7744 1.6218 0.7749 1.6219 0.7739 0.8146 1.6223 0.8153 0.7738 0.8145 1.6210 0.7745 1.6211 0.8138 0.8150 0.7744 1.6218 0.7749 1.6219 0.7739 0.8146 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6491 0.7754 0.1665 0.1664 0.1657 0.6484 0.7756 0.6483 0.6475 0.1665 0.7757 0.1668 0.7757 0.7754 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 -0.004037166 -381.395081547191 -0.25187 -0.00492 -0.25679 0.25357 0.00767 0.26124 -0.78826 -0.00985 -0.79811 0.87816 2.23212 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:-.2825,.6661,2.1605;-.8205,-.014,1.6897;.3372,.1587,2.6929;-1.1791,-1.4435,.0795;-.1812,-1.8505,-1.2369;-.759,-2.0709,-1.9736;1.0413,.4375,-1.961;1.0992,.9794,-1.1377;.2632,-1.0129,-1.5097;1.9486,.1743,-2.1417;-1.7309,-1.199,.8606;-2.4863,-.7322,.4921;1.2107,1.8951,.2887;.741,2.7148,.1071;.665,1.4424,.9753; 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 207.0361435241 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 3.270e-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:-.2825,.6661,2.1605;-.8205,-.014,1.6897;.3372,.1587,2.6929;-1.1791,-1.4435,.0795;-.1812,-1.8505,-1.2369;-.759,-2.0709,-1.9736;1.0413,.4375,-1.961;1.0992,.9794,-1.1377;.2632,-1.0129,-1.5097;1.9486,.1743,-2.1417;-1.7309,-1.199,.8606;-2.4863,-.7322,.4921;1.2107,1.8951,.2887;.741,2.7148,.1071;.665,1.4424,.9753; 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 1113 GEPOL Volume 591.7694 GEPOL Surface-area 500.1072 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42702894 207.03614352 -588.46317246 -938.01449418 349.55132172 -0.04660437 -760.51714385 379.09011491 2.00616453 25.000018248863 25.000018248863 50.000036497725 -25.064190037145 -2.231812423252 -27.296002460397 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 -530.0117 -529.9974 -529.9916 -529.9890 -529.9871 -30.3938 -30.0840 -30.0778 -29.5577 -29.5535 -15.8784 -15.8618 -15.8445 -15.7860 -15.7602 -13.0622 -12.9196 -12.0796 -11.9910 -11.4922 -9.9926 -9.9692 -9.9409 -9.8711 -9.8430 3.4567 4.5386 4.5797 5.5141 5.5739 7.6470 8.7771 8.8024 10.0426 10.0586 22.6897 23.0646 23.6241 23.8053 23.9763 25.0768 25.4630 26.0907 26.2852 26.8336 27.2897 27.8319 27.9756 29.0150 29.4259 31.4041 31.5977 32.2631 32.5793 32.7264 33.3460 33.9026 34.1271 36.7183 37.0772 47.6918 47.7415 48.2038 48.2669 48.4200 48.6054 48.6402 48.6830 48.7526 48.7684 48.9753 48.9805 49.4382 49.4641 49.5391 51.9412 52.0028 53.5980 54.2754 54.3427 68.1946 68.9554 69.1623 69.2612 69.8145 74.5908 75.3201 75.4191 75.9927 76.1422 688.4518 688.4826 695.1202 695.1444 695.9568 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 -0.919090 0.461352 0.457975 0.461955 -0.919574 0.457794 -0.920106 0.462374 0.461411 0.457545 -0.919325 0.457352 -0.919374 0.457955 0.461755 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 8.9191 0.5386 0.5420 0.5380 8.9196 0.5422 8.9201 0.5376 0.5386 0.5425 8.9193 0.5426 8.9194 0.5420 0.5382 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 -0.9191 0.4614 0.4580 0.4620 -0.9196 0.4578 -0.9201 0.4624 0.4614 0.4575 -0.9193 0.4574 -0.9194 0.4580 0.4618 1.6222 0.8152 0.7739 0.8143 1.6208 0.7745 1.6212 0.8138 0.8148 0.7744 1.6217 0.7749 1.6220 0.7740 0.8146 1.6222 0.8152 0.7739 0.8143 1.6208 0.7745 1.6212 0.8138 0.8148 0.7744 1.6217 0.7749 1.6220 0.7740 0.8146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6487 0.7754 0.1666 0.1666 0.1659 0.6480 0.7755 0.6478 0.6473 0.1668 0.7757 0.1670 0.7756 0.7754 0.6482 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 -0.004037967 -381.395145358439 -0.25429 -0.00444 -0.25873 0.24789 0.00771 0.25560 -0.79087 -0.01128 -0.80215 0.88074 2.23868 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:-.2835,.6641,2.1614;-.8198,-.0179,1.6899;.3411,.1585,2.6913;-1.1729,-1.4438,.0788;-.18,-1.8512,-1.2385;-.7684,-2.0658,-1.9679;1.0413,.4348,-1.9572;1.0997,.9769,-1.1337;.2648,-1.0127,-1.5104;1.9488,.1718,-2.1409;-1.7283,-1.1981,.8586;-2.4788,-.7252,.486;1.2062,1.8955,.2895;.7379,2.7152,.1034;.6587,1.4434,.9752; 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 207.1372603370 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 3.263e-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 0.007 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:-.2835,.6641,2.1614;-.8198,-.0179,1.6899;.3411,.1585,2.6913;-1.1729,-1.4438,.0788;-.18,-1.8512,-1.2385;-.7684,-2.0658,-1.9679;1.0413,.4348,-1.9572;1.0997,.9769,-1.1337;.2648,-1.0127,-1.5104;1.9488,.1718,-2.1409;-1.7283,-1.1981,.8586;-2.4788,-.7252,.486;1.2062,1.8955,.2895;.7379,2.7152,.1034;.6587,1.4434,.9752; 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 1112 GEPOL Volume 591.6065 GEPOL Surface-area 499.8341 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42709699 207.13726034 -588.56435733 -938.21401110 349.64965377 -0.04672728 -760.50800671 379.08090972 2.00618915 25.000018136730 25.000018136730 50.000036273461 -25.063227883920 -2.231863592554 -27.295091476473 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 -529.9985 -529.9950 -529.9945 -529.9921 -529.9884 -30.3901 -30.0784 -30.0718 -29.5483 -29.5443 -15.8722 -15.8607 -15.8482 -15.7884 -15.7572 -13.0580 -12.9147 -12.0793 -11.9830 -11.4892 -9.9898 -9.9657 -9.9410 -9.8669 -9.8371 3.4547 4.5375 4.5787 5.5087 5.5792 7.6484 8.7782 8.8104 10.0495 10.0682 22.6802 23.0750 23.6297 23.8071 23.9738 25.0634 25.4460 26.0811 26.2842 26.8236 27.2999 27.8182 27.9644 29.0015 29.4234 31.4238 31.5967 32.2661 32.5857 32.7280 33.3714 33.9096 34.1283 36.7068 37.0815 47.7031 47.7540 48.2121 48.2757 48.4265 48.6150 48.6384 48.6892 48.7531 48.7718 48.9745 48.9858 49.4432 49.4715 49.5431 51.9186 52.0009 53.5817 54.2652 54.3259 68.1921 68.9427 69.1683 69.2554 69.8224 74.6085 75.3297 75.4360 76.0042 76.1687 688.4587 688.4928 695.1473 695.1702 695.9800 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 -0.919348 0.461445 0.457905 0.461898 -0.919810 0.457831 -0.920221 0.462577 0.461682 0.457738 -0.919332 0.457333 -0.919613 0.458076 0.461839 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 8.9193 0.5386 0.5421 0.5381 8.9198 0.5422 8.9202 0.5374 0.5383 0.5423 8.9193 0.5427 8.9196 0.5419 0.5382 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 -0.9193 0.4614 0.4579 0.4619 -0.9198 0.4578 -0.9202 0.4626 0.4617 0.4577 -0.9193 0.4573 -0.9196 0.4581 0.4618 1.6219 0.8151 0.7740 0.8143 1.6207 0.7744 1.6212 0.8136 0.8146 0.7743 1.6219 0.7749 1.6217 0.7739 0.8146 1.6219 0.8151 0.7740 0.8143 1.6207 0.7744 1.6212 0.8136 0.8146 0.7743 1.6219 0.7749 1.6217 0.7739 0.8146 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6478 0.7755 0.1671 0.1674 0.1669 0.6470 0.7754 0.6467 0.6466 0.1677 0.7755 0.1674 0.7756 0.7752 0.6476 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 -0.004043081 -381.395157686209 -0.25007 -0.00331 -0.25338 0.25818 0.00890 0.26709 -0.79582 -0.01401 -0.80983 0.88958 2.26113 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:-.2835,.6641,2.1614;-.8198,-.0179,1.6899;.3411,.1585,2.6913;-1.1729,-1.4438,.0788;-.18,-1.8512,-1.2385;-.7684,-2.0658,-1.9679;1.0413,.4348,-1.9572;1.0997,.9769,-1.1337;.2648,-1.0127,-1.5104;1.9488,.1718,-2.1409;-1.7283,-1.1981,.8586;-2.4788,-.7252,.486;1.2062,1.8955,.2895;.7379,2.7152,.1034;.6587,1.4434,.9752; 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 207.1372603370 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 3.263e-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:-.2835,.6641,2.1614;-.8198,-.0179,1.6899;.3411,.1585,2.6913;-1.1729,-1.4438,.0788;-.18,-1.8512,-1.2385;-.7684,-2.0658,-1.9679;1.0413,.4348,-1.9572;1.0997,.9769,-1.1337;.2648,-1.0127,-1.5104;1.9488,.1718,-2.1409;-1.7283,-1.1981,.8586;-2.4788,-.7252,.486;1.2062,1.8955,.2895;.7379,2.7152,.1034;.6587,1.4434,.9752; 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 1112 GEPOL Volume 591.6065 GEPOL Surface-area 499.8341 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42712911 207.13726034 -588.56438945 -938.21607589 349.65168644 -0.04672806 -760.51018363 379.08305452 2.00618354 25.000018136740 25.000018136740 50.000036273480 -25.063288942226 -2.231866372398 -27.295155314624 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 -530.0017 -529.9993 -529.9970 -529.9959 -529.9940 -30.3918 -30.0797 -30.0740 -29.5494 -29.5468 -15.8735 -15.8622 -15.8500 -15.7894 -15.7590 -13.0588 -12.9161 -12.0803 -11.9845 -11.4901 -9.9915 -9.9670 -9.9418 -9.8689 -9.8385 3.4541 4.5371 4.5777 5.5082 5.5782 7.6474 8.7772 8.8093 10.0482 10.0671 22.6793 23.0744 23.6294 23.8062 23.9730 25.0622 25.4449 26.0804 26.2829 26.8226 27.2989 27.8172 27.9634 29.0005 29.4225 31.4220 31.5952 32.2647 32.5840 32.7268 33.3697 33.9090 34.1268 36.7059 37.0801 47.7014 47.7529 48.2114 48.2741 48.4253 48.6135 48.6374 48.6886 48.7520 48.7701 48.9739 48.9842 49.4420 49.4702 49.5422 51.9171 52.0000 53.5807 54.2641 54.3248 68.1908 68.9409 69.1682 69.2543 69.8210 74.6073 75.3289 75.4343 76.0030 76.1679 688.4573 688.4875 695.1435 695.1672 695.9767 -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 -0.919455 0.461509 0.457931 0.461954 -0.919889 0.457885 -0.920261 0.462600 0.461727 0.457754 -0.919455 0.457367 -0.919589 0.458071 0.461852 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 0.5385 0.5421 0.5380 8.9199 0.5421 8.9203 0.5374 0.5383 0.5422 8.9195 0.5426 8.9196 0.5419 0.5381 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 0.4615 0.4579 0.4620 -0.9199 0.4579 -0.9203 0.4626 0.4617 0.4578 -0.9195 0.4574 -0.9196 0.4581 0.4619 1.6217 0.8150 0.7739 0.8143 1.6207 0.7744 1.6212 0.8136 0.8146 0.7742 1.6218 0.7748 1.6217 0.7739 0.8146 1.6217 0.8150 0.7739 0.8143 1.6207 0.7744 1.6212 0.8136 0.8146 0.7742 1.6218 0.7748 1.6217 0.7739 0.8146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6477 0.7754 0.1671 0.1675 0.1669 0.6469 0.7753 0.6466 0.6465 0.1677 0.7754 0.1674 0.7756 0.7752 0.6476 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 -0.004043081 -381.395189807105 -0.25007 -0.00319 -0.25326 0.25818 0.00890 0.26708 -0.79582 -0.01423 -0.81004 0.88974 2.26154