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:1.4813,-.8316,1.5088;.623,-1.2408,1.2382;1.2605,-.2762,2.2625;-1.3254,-2.1491,1.5322;-2.2272,.1014,-.3856;-1.5394,.6933,-.7743;2.0391,.8989,-.4766;2.4168,.3575,-1.1776;-2.6635,-.2971,-1.1457;1.8459,.2634,.2536;-.8477,-1.9252,.7294;-1.3632,-1.1867,.3249;-.3411,1.7016,-1.4514;-.4915,2.5687,-1.0613;.5295,1.4101,-1.0898; 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 207.1191063781 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 0.012 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.4813,-.8316,1.5088;.623,-1.2408,1.2382;1.2605,-.2762,2.2625;-1.3254,-2.1491,1.5322;-2.2272,.1014,-.3856;-1.5394,.6933,-.7743;2.0391,.8989,-.4766;2.4168,.3575,-1.1776;-2.6635,-.2971,-1.1457;1.8459,.2634,.2536;-.8477,-1.9252,.7294;-1.3632,-1.1867,.3249;-.3411,1.7016,-1.4514;-.4915,2.5687,-1.0613;.5295,1.4101,-1.0898; 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 590.4129 GEPOL Surface-area 498.4599 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42700368 207.11910638 -588.54611006 -938.17101086 349.62490080 -0.04686684 -760.50705799 379.08005431 2.00619117 25.000009302919 25.000009302919 50.000018605839 -25.062962007125 -2.231699374069 -27.294661381193 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 -530.0026 -529.9989 -529.9968 -529.9932 -529.9903 -30.3891 -30.0779 -30.0732 -29.5556 -29.5448 -15.8717 -15.8625 -15.8495 -15.7837 -15.7538 -13.0410 -12.9051 -12.0878 -11.9920 -11.5009 -9.9883 -9.9622 -9.9476 -9.8670 -9.8414 3.4464 4.5394 4.5761 5.5054 5.5769 7.6527 8.7548 8.7906 10.0168 10.0443 22.6974 23.0558 23.6636 23.8387 23.9704 25.0660 25.4458 26.0969 26.3108 26.8028 27.2833 27.8141 27.9766 28.9972 29.4261 31.4137 31.5751 32.2115 32.5746 32.7064 33.4058 33.8955 34.1163 36.7068 37.1168 47.6945 47.7601 48.2157 48.2772 48.4258 48.6159 48.6392 48.6906 48.7546 48.7684 48.9669 48.9843 49.4366 49.4665 49.5392 51.8767 51.9848 53.6050 54.2577 54.3257 68.1751 68.9433 69.1630 69.2208 69.8019 74.5359 75.2513 75.4091 75.9818 76.0688 688.4442 688.4754 695.0965 695.1403 695.9573 -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 -0.919326 0.461933 0.457284 0.457910 -0.919391 0.461996 -0.919349 0.457834 0.457976 0.461200 -0.919262 0.461456 -0.919897 0.458011 0.461624 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 0.5381 0.5427 0.5421 8.9194 0.5380 8.9193 0.5422 0.5420 0.5388 8.9193 0.5385 8.9199 0.5420 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 -0.9193 0.4619 0.4573 0.4579 -0.9194 0.4620 -0.9193 0.4578 0.4580 0.4612 -0.9193 0.4615 -0.9199 0.4580 0.4616 1.6219 0.8143 0.7749 0.7744 1.6221 0.8141 1.6216 0.7740 0.7741 0.8153 1.6215 0.8148 1.6209 0.7740 0.8149 1.6219 0.8143 0.7749 0.7744 1.6221 0.8141 1.6216 0.7740 0.7741 0.8153 1.6215 0.8148 1.6209 0.7740 0.8149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6469 0.7757 0.1674 0.1670 0.7753 0.6484 0.7753 0.1671 0.1660 0.7755 0.6480 0.1667 0.6474 0.7753 0.6483 0 1 0 2 0 9 1 10 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 14 10 11 12 13 12 14 -0.004046381 -381.395109234249 -0.76271 -0.01852 -0.78122 0.21080 0.00302 0.21381 0.42765 0.00819 0.43584 0.91977 2.33788 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:1.4795,-.8321,1.5076;.6223,-1.2404,1.2355;1.2573,-.278,2.2619;-1.3227,-2.1463,1.5359;-2.2263,.1,-.3849;-1.5398,.6925,-.7748;2.0388,.8995,-.4762;2.4192,.3594,-1.1758;-2.6652,-.2953,-1.1443;1.8457,.2631,.253;-.8484,-1.9282,.728;-1.3622,-1.1873,.3262;-.3414,1.7009,-1.4506;-.4904,2.5687,-1.0631;.5309,1.4116,-1.091; 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 207.1472951098 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 3.267e-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 0.015 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:1.4795,-.8321,1.5076;.6223,-1.2404,1.2355;1.2573,-.278,2.2619;-1.3227,-2.1463,1.5359;-2.2263,.1,-.3849;-1.5398,.6925,-.7748;2.0388,.8995,-.4762;2.4192,.3594,-1.1758;-2.6652,-.2953,-1.1443;1.8457,.2631,.253;-.8484,-1.9282,.728;-1.3622,-1.1873,.3262;-.3414,1.7009,-1.4506;-.4904,2.5687,-1.0631;.5309,1.4116,-1.091; 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 590.2846 GEPOL Surface-area 498.3730 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42704308 207.14729511 -588.57433819 -938.22657676 349.65223857 -0.04686644 -760.51274588 379.08570280 2.00617628 25.000009401686 25.000009401686 50.000018803372 -25.063513354024 -2.231744709766 -27.295258063791 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 -530.0031 -529.9994 -529.9978 -529.9971 -529.9944 -30.3934 -30.0803 -30.0796 -29.5584 -29.5505 -15.8725 -15.8624 -15.8474 -15.7866 -15.7567 -13.0484 -12.9062 -12.0955 -11.9924 -11.5026 -9.9906 -9.9647 -9.9488 -9.8706 -9.8411 3.4475 4.5385 4.5800 5.5096 5.5770 7.6540 8.7579 8.7929 10.0212 10.0496 22.6929 23.0531 23.6609 23.8359 23.9617 25.0695 25.4490 26.0982 26.3121 26.8025 27.2974 27.8225 27.9820 29.0006 29.4309 31.4198 31.5768 32.2130 32.5832 32.7039 33.4035 33.8949 34.1182 36.6986 37.1223 47.6903 47.7598 48.2112 48.2725 48.4205 48.6109 48.6387 48.6880 48.7570 48.7651 48.9681 48.9830 49.4327 49.4623 49.5359 51.8776 51.9909 53.6055 54.2603 54.3257 68.1671 68.9638 69.1855 69.2470 69.7831 74.5545 75.2586 75.4192 75.9908 76.0810 688.4476 688.4802 695.0979 695.1437 695.9588 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 -0.919292 0.461811 0.457339 0.457872 -0.919493 0.462073 -0.919378 0.457845 0.457939 0.461299 -0.919165 0.461432 -0.919971 0.457983 0.461705 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 0.5382 0.5427 0.5421 8.9195 0.5379 8.9194 0.5422 0.5421 0.5387 8.9192 0.5386 8.9200 0.5420 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 -0.9193 0.4618 0.4573 0.4579 -0.9195 0.4621 -0.9194 0.4578 0.4579 0.4613 -0.9192 0.4614 -0.9200 0.4580 0.4617 1.6219 0.8145 0.7748 0.7744 1.6219 0.8140 1.6216 0.7740 0.7741 0.8152 1.6218 0.8148 1.6208 0.7740 0.8148 1.6219 0.8145 0.7748 0.7744 1.6219 0.8140 1.6216 0.7740 0.7741 0.8152 1.6218 0.8148 1.6208 0.7740 0.8148 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6471 0.7756 0.1673 0.1671 0.7754 0.6484 0.7753 0.1669 0.1660 0.7755 0.6481 0.1667 0.6476 0.7753 0.6483 0 1 0 2 0 9 1 10 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 14 10 11 12 13 12 14 -0.004047036 -381.395149808771 -0.75703 -0.01714 -0.77418 0.22299 0.00323 0.22622 0.42935 0.00828 0.43763 0.91763 2.33243 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:1.4782,-.8312,1.5059;.6235,-1.2422,1.2323;1.2523,-.2786,2.2603;-1.3218,-2.1425,1.5393;-2.2256,.1005,-.3827;-1.5385,.692,-.7728;2.0396,.9018,-.4763;2.4213,.3614,-1.1745;-2.666,-.2924,-1.1421;1.8459,.2656,.253;-.849,-1.9311,.7281;-1.3635,-1.1925,.3234;-.3408,1.7001,-1.4517;-.4887,2.5679,-1.0645;.5304,1.4094,-1.0903; 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 207.1425312850 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 3.268e-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 0.014 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:1.4782,-.8312,1.5059;.6235,-1.2422,1.2323;1.2523,-.2786,2.2603;-1.3218,-2.1425,1.5393;-2.2256,.1005,-.3827;-1.5385,.692,-.7728;2.0396,.9018,-.4763;2.4213,.3614,-1.1745;-2.666,-.2924,-1.1421;1.8459,.2656,.253;-.849,-1.9311,.7281;-1.3635,-1.1925,.3234;-.3408,1.7001,-1.4517;-.4887,2.5679,-1.0645;.5304,1.4094,-1.0903; 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 1098 GEPOL Volume 590.2838 GEPOL Surface-area 498.3958 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42703698 207.14253128 -588.56956827 -938.21067390 349.64110563 -0.04689347 -760.51317105 379.08613407 2.00617512 25.000008936017 25.000008936017 50.000017872034 -25.063566369388 -2.231735788161 -27.295302157548 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 -530.0026 -530.0013 -529.9995 -529.9947 -529.9924 -30.3948 -30.0827 -30.0802 -29.5590 -29.5536 -15.8705 -15.8599 -15.8442 -15.7864 -15.7566 -13.0506 -12.9083 -12.0997 -11.9940 -11.5055 -9.9915 -9.9631 -9.9474 -9.8715 -9.8431 3.4467 4.5378 4.5816 5.5122 5.5785 7.6518 8.7583 8.7906 10.0181 10.0486 22.6827 23.0528 23.6581 23.8338 23.9579 25.0733 25.4519 26.0993 26.3140 26.7970 27.3077 27.8231 27.9893 29.0132 29.4450 31.4203 31.5646 32.2195 32.5794 32.6965 33.3981 33.8979 34.1227 36.7110 37.1364 47.6903 47.7613 48.2075 48.2676 48.4158 48.6070 48.6403 48.6866 48.7572 48.7638 48.9683 48.9829 49.4307 49.4634 49.5355 51.8754 51.9837 53.6097 54.2667 54.3260 68.1542 68.9581 69.1885 69.2484 69.7616 74.5452 75.2721 75.4171 75.9935 76.0747 688.4484 688.4797 695.0962 695.1416 695.9548 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919166 0.461714 0.457373 0.457905 -0.919465 0.462008 -0.919286 0.457831 0.457900 0.461324 -0.919130 0.461369 -0.919986 0.457925 0.461684 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9192 0.5383 0.5426 0.5421 8.9195 0.5380 8.9193 0.5422 0.5421 0.5387 8.9191 0.5386 8.9200 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 -0.9192 0.4617 0.4574 0.4579 -0.9195 0.4620 -0.9193 0.4578 0.4579 0.4613 -0.9191 0.4614 -0.9200 0.4579 0.4617 1.6220 0.8147 0.7748 0.7744 1.6219 0.8140 1.6218 0.7740 0.7741 0.8151 1.6219 0.8149 1.6208 0.7740 0.8148 1.6220 0.8147 0.7748 0.7744 1.6219 0.8140 1.6218 0.7740 0.7741 0.8151 1.6218 0.8149 1.6208 0.7740 0.8148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6474 0.7756 0.1672 0.1670 0.7753 0.6486 0.7754 0.1667 0.1659 0.7755 0.6481 0.1667 0.6478 0.7754 0.6482 0 1 0 2 0 9 1 10 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 14 10 11 12 13 12 14 -0.004047754 -381.395148207732 -0.75738 -0.01603 -0.77340 0.22329 0.00305 0.22633 0.43071 0.00875 0.43946 0.91788 2.33306 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:1.4777,-.8317,1.5056;.6217,-1.2408,1.2328;1.2535,-.2782,2.2597;-1.3221,-2.1464,1.5374;-2.2263,.1012,-.3823;-1.5386,.6921,-.7723;2.0403,.9023,-.4757;2.4217,.3623,-1.1746;-2.6652,-.2935,-1.1418;1.846,.2655,.2528;-.8498,-1.9313,.7272;-1.364,-1.1899,.3273;-.3403,1.6991,-1.452;-.4889,2.5673,-1.0655;.5317,1.4101,-1.0911; 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 207.1325425595 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 3.269e-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:1.4777,-.8317,1.5056;.6217,-1.2408,1.2328;1.2535,-.2782,2.2597;-1.3221,-2.1464,1.5374;-2.2263,.1012,-.3823;-1.5386,.6921,-.7723;2.0403,.9023,-.4757;2.4217,.3623,-1.1746;-2.6652,-.2935,-1.1418;1.846,.2655,.2528;-.8498,-1.9313,.7272;-1.364,-1.1899,.3273;-.3403,1.6991,-1.452;-.4889,2.5673,-1.0655;.5317,1.4101,-1.0911; 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 590.3366 GEPOL Surface-area 498.4580 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42701900 207.13254256 -588.55956156 -938.19022119 349.63065963 -0.04693031 -760.51244147 379.08542247 2.00617696 25.000009345070 25.000009345070 50.000018690139 -25.063554937606 -2.231724348064 -27.295279285670 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 -530.0055 -530.0009 -529.9948 -529.9929 -529.9910 -30.3940 -30.0811 -30.0803 -29.5590 -29.5524 -15.8701 -15.8591 -15.8441 -15.7838 -15.7546 -13.0494 -12.9062 -12.0995 -11.9946 -11.5068 -9.9899 -9.9638 -9.9488 -9.8704 -9.8418 3.4468 4.5381 4.5809 5.5117 5.5775 7.6517 8.7589 8.7892 10.0180 10.0478 22.6885 23.0538 23.6602 23.8353 23.9554 25.0748 25.4558 26.1001 26.3142 26.8020 27.3077 27.8244 27.9893 29.0132 29.4401 31.4213 31.5672 32.2162 32.5805 32.6944 33.4011 33.8971 34.1221 36.7056 37.1314 47.6899 47.7605 48.2083 48.2689 48.4160 48.6079 48.6406 48.6875 48.7574 48.7658 48.9688 48.9832 49.4310 49.4626 49.5341 51.8748 51.9843 53.6096 54.2686 54.3229 68.1588 68.9594 69.1868 69.2438 69.7770 74.5487 75.2653 75.4107 75.9817 76.0634 688.4465 688.4825 695.0983 695.1403 695.9559 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 0.461757 0.457305 0.457804 -0.919425 0.461964 -0.919242 0.457849 0.457912 0.461307 -0.919132 0.461395 -0.919981 0.457924 0.461654 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 0.5382 0.5427 0.5422 8.9194 0.5380 8.9192 0.5422 0.5421 0.5387 8.9191 0.5386 8.9200 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 -0.9191 0.4618 0.4573 0.4578 -0.9194 0.4620 -0.9192 0.4578 0.4579 0.4613 -0.9191 0.4614 -0.9200 0.4579 0.4617 1.6221 0.8147 0.7749 0.7745 1.6220 0.8141 1.6219 0.7740 0.7741 0.8152 1.6218 0.8149 1.6208 0.7740 0.8148 1.6221 0.8147 0.7749 0.7745 1.6220 0.8141 1.6219 0.7740 0.7741 0.8152 1.6218 0.8149 1.6208 0.7740 0.8148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6474 0.7757 0.1672 0.1669 0.7754 0.6486 0.7754 0.1667 0.1659 0.7755 0.6482 0.1668 0.6478 0.7754 0.6482 0 1 0 2 0 9 1 10 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 14 10 11 12 13 12 14 -0.004047500 -381.395132036465 -0.75514 -0.01545 -0.77060 0.22437 0.00301 0.22738 0.43194 0.00839 0.44033 0.91620 2.32879 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:1.4767,-.8314,1.5049;.6212,-1.2414,1.2315;1.2515,-.2784,2.2591;-1.3222,-2.1451,1.5389;-2.2251,.1005,-.3807;-1.5388,.6921,-.7722;2.0408,.9034,-.4751;2.4239,.3641,-1.1739;-2.6678,-.2916,-1.1396;1.8462,.2661,.2528;-.8509,-1.9344,.7272;-1.3632,-1.1921,.3263;-.3399,1.6981,-1.452;-.4887,2.567,-1.0668;.5335,1.4112,-1.0931; 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 207.1198803985 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 0.003 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:1.4767,-.8314,1.5049;.6212,-1.2414,1.2315;1.2515,-.2784,2.2591;-1.3222,-2.1451,1.5389;-2.2251,.1005,-.3807;-1.5388,.6921,-.7722;2.0408,.9034,-.4751;2.4239,.3641,-1.1739;-2.6678,-.2916,-1.1396;1.8462,.2661,.2528;-.8509,-1.9344,.7272;-1.3632,-1.1921,.3263;-.3399,1.6981,-1.452;-.4887,2.567,-1.0668;.5335,1.4112,-1.0931; 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 590.3246 GEPOL Surface-area 498.4567 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42703551 207.11988040 -588.54691591 -938.16761238 349.62069647 -0.04690056 -760.51197247 379.08493696 2.00617829 25.000009031967 25.000009031967 50.000018063934 -25.063405425591 -2.231707700198 -27.295113125789 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 -530.0031 -530.0017 -529.9991 -529.9952 -529.9930 -30.3935 -30.0807 -30.0801 -29.5583 -29.5531 -15.8704 -15.8590 -15.8433 -15.7819 -15.7539 -13.0502 -12.9071 -12.1029 -11.9931 -11.5050 -9.9901 -9.9647 -9.9473 -9.8717 -9.8427 3.4465 4.5371 4.5803 5.5099 5.5788 7.6509 8.7542 8.7894 10.0199 10.0428 22.6874 23.0542 23.6601 23.8353 23.9494 25.0724 25.4584 26.0995 26.3138 26.7986 27.3126 27.8280 27.9870 29.0075 29.4395 31.4244 31.5631 32.2100 32.5808 32.6899 33.3978 33.8995 34.1201 36.7078 37.1354 47.6859 47.7599 48.2092 48.2689 48.4137 48.6073 48.6420 48.6879 48.7576 48.7654 48.9706 48.9819 49.4286 49.4618 49.5346 51.8733 51.9849 53.6121 54.2677 54.3232 68.1524 68.9547 69.1820 69.2432 69.7746 74.5421 75.2542 75.4065 75.9723 76.0859 688.4467 688.4768 695.0933 695.1352 695.9539 -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 -0.919053 0.461729 0.457345 0.457760 -0.919430 0.461962 -0.919238 0.457882 0.457901 0.461312 -0.919096 0.461348 -0.919988 0.457929 0.461636 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 0.5383 0.5427 0.5422 8.9194 0.5380 8.9192 0.5421 0.5421 0.5387 8.9191 0.5387 8.9200 0.5421 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 -0.9191 0.4617 0.4573 0.4578 -0.9194 0.4620 -0.9192 0.4579 0.4579 0.4613 -0.9191 0.4613 -0.9200 0.4579 0.4616 1.6221 0.8147 0.7748 0.7745 1.6220 0.8141 1.6219 0.7739 0.7741 0.8151 1.6218 0.8149 1.6208 0.7740 0.8148 1.6221 0.8147 0.7748 0.7745 1.6220 0.8141 1.6219 0.7739 0.7741 0.8151 1.6218 0.8149 1.6208 0.7740 0.8148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6475 0.7757 0.1671 0.1668 0.7755 0.6487 0.7754 0.1667 0.1659 0.7754 0.6482 0.1668 0.6479 0.7754 0.6482 0 1 0 2 0 9 1 10 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 14 10 11 12 13 12 14 -0.004046814 -381.395150873987 -0.75549 -0.01496 -0.77045 0.23263 0.00335 0.23597 0.42843 0.00834 0.43677 0.91654 2.32966 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:1.4767,-.8314,1.5049;.6212,-1.2414,1.2315;1.2515,-.2784,2.2591;-1.3222,-2.1451,1.5389;-2.2251,.1005,-.3807;-1.5388,.6921,-.7722;2.0408,.9034,-.4751;2.4239,.3641,-1.1739;-2.6678,-.2916,-1.1396;1.8462,.2661,.2528;-.8509,-1.9344,.7272;-1.3632,-1.1921,.3263;-.3399,1.6981,-1.452;-.4887,2.567,-1.0668;.5335,1.4112,-1.0931; 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 207.1198803985 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 0.003 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:1.4767,-.8314,1.5049;.6212,-1.2414,1.2315;1.2515,-.2784,2.2591;-1.3222,-2.1451,1.5389;-2.2251,.1005,-.3807;-1.5388,.6921,-.7722;2.0408,.9034,-.4751;2.4239,.3641,-1.1739;-2.6678,-.2916,-1.1396;1.8462,.2661,.2528;-.8509,-1.9344,.7272;-1.3632,-1.1921,.3263;-.3399,1.6981,-1.452;-.4887,2.567,-1.0668;.5335,1.4112,-1.0931; 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 590.3246 GEPOL Surface-area 498.4567 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42703707 207.11988040 -588.54691747 -938.16744128 349.62052381 -0.04690438 -760.51198162 379.08494454 2.00617828 25.000009036397 25.000009036397 50.000018072795 -25.063408006623 -2.231706859495 -27.295114866118 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 -530.0034 -530.0016 -529.9968 -529.9956 -529.9938 -30.3936 -30.0811 -30.0798 -29.5587 -29.5528 -15.8704 -15.8587 -15.8435 -15.7821 -15.7540 -13.0506 -12.9069 -12.1026 -11.9932 -11.5052 -9.9900 -9.9649 -9.9478 -9.8710 -9.8429 3.4463 4.5371 4.5801 5.5098 5.5788 7.6508 8.7542 8.7893 10.0197 10.0430 22.6875 23.0539 23.6600 23.8350 23.9495 25.0724 25.4583 26.0991 26.3141 26.7985 27.3127 27.8280 27.9870 29.0076 29.4394 31.4246 31.5628 32.2101 32.5811 32.6897 33.3981 33.8992 34.1199 36.7074 37.1356 47.6862 47.7597 48.2088 48.2689 48.4141 48.6073 48.6419 48.6875 48.7574 48.7657 48.9701 48.9822 49.4290 49.4616 49.5344 51.8735 51.9847 53.6120 54.2678 54.3231 68.1525 68.9547 69.1817 69.2427 69.7750 74.5419 75.2544 75.4065 75.9726 76.0853 688.4454 688.4783 695.0940 695.1347 695.9541 -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 -0.919007 0.461691 0.457333 0.457732 -0.919444 0.461958 -0.919241 0.457896 0.457914 0.461312 -0.919055 0.461343 -0.920002 0.457932 0.461637 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 8.9190 0.5383 0.5427 0.5423 8.9194 0.5380 8.9192 0.5421 0.5421 0.5387 8.9191 0.5387 8.9200 0.5421 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 -0.9190 0.4617 0.4573 0.4577 -0.9194 0.4620 -0.9192 0.4579 0.4579 0.4613 -0.9191 0.4613 -0.9200 0.4579 0.4616 1.6222 0.8147 0.7748 0.7745 1.6220 0.8141 1.6219 0.7739 0.7741 0.8151 1.6219 0.8149 1.6208 0.7740 0.8149 1.6222 0.8147 0.7748 0.7745 1.6220 0.8141 1.6219 0.7739 0.7741 0.8151 1.6219 0.8149 1.6208 0.7740 0.8149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6476 0.7757 0.1671 0.1668 0.7755 0.6487 0.7754 0.1667 0.1659 0.7754 0.6482 0.1668 0.6479 0.7754 0.6482 0 1 0 2 0 9 1 10 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 14 10 11 12 13 12 14 -0.004046814 -381.395152434809 -0.75549 -0.01484 -0.77034 0.23263 0.00305 0.23568 0.42843 0.00844 0.43687 0.91642 2.32935