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:1.58,-.9909,1.3365;.6623,-1.3345,1.2196;1.6287,-.6926,2.2465;-1.5245,-1.8923,1.7545;-2.2309,-.0128,-.5598;-1.5824,.6627,-.8756;1.9346,.9882,-.4065;2.5499,.6438,-1.0553;-2.5826,-.4205,-1.3524;1.8226,.2669,.2603;-.9605,-1.766,.9898;-1.4388,-1.1299,.4038;-.4062,1.7088,-1.4356;-.5317,2.6167,-1.1556;.4776,1.4408,-1.0831; 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 207.1129737920 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.107e-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 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:1.58,-.9909,1.3365;.6623,-1.3345,1.2196;1.6287,-.6926,2.2465;-1.5245,-1.8923,1.7545;-2.2309,-.0128,-.5598;-1.5824,.6627,-.8756;1.9346,.9882,-.4065;2.5499,.6438,-1.0553;-2.5826,-.4205,-1.3524;1.8226,.2669,.2603;-.9605,-1.766,.9898;-1.4388,-1.1299,.4038;-.4062,1.7088,-1.4356;-.5317,2.6167,-1.1556;.4776,1.4408,-1.0831; -381.39473272 207.11297379 -588.50770652 -938.20977255 349.70206603 -760.56220215 379.16746943 2.00587409 24.999996755645 24.999996755645 49.999993511291 -25.065433624750 -2.231266665117 -27.296700289867 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 -529.9507 -529.8851 -529.8754 -529.8733 -529.8445 -30.3422 -30.0468 -30.0013 -29.5041 -29.4692 -16.0391 -15.9270 -15.8811 -15.8545 -15.8103 -13.0320 -12.9395 -11.7502 -11.6909 -10.9435 -9.8779 -9.7815 -9.7443 -9.7252 -9.6407 3.2133 4.0485 4.1368 4.9368 4.9459 7.5348 8.8329 8.9327 10.3124 10.3867 22.7734 23.0917 23.5793 23.6618 24.1771 25.0970 25.5106 26.1481 26.2450 27.0222 27.2449 27.7742 27.8659 28.8932 29.1643 31.6165 32.0463 32.6291 33.1140 33.1901 33.4614 33.8142 34.1178 36.4880 36.5751 47.5910 47.7995 48.4085 48.5098 48.6707 48.8015 48.8619 48.9158 48.9728 49.0285 49.1649 49.2017 49.7256 49.7739 49.8679 52.5637 52.7030 53.6303 54.3461 54.5581 68.5356 69.3756 69.5412 69.5822 70.0338 74.7702 75.8072 76.0192 76.9868 77.2036 688.6012 688.6896 695.0841 695.4337 696.1163 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 -0.873397 0.464736 0.414939 0.414994 -0.879821 0.461973 -0.881169 0.419911 0.418654 0.461078 -0.882304 0.460641 -0.880759 0.418389 0.462136 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 8.8734 0.5353 0.5851 0.5850 8.8798 0.5380 8.8812 0.5801 0.5813 0.5389 8.8823 0.5394 8.8808 0.5816 0.5379 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8734 0.4647 0.4149 0.4150 -0.8798 0.4620 -0.8812 0.4199 0.4187 0.4611 -0.8823 0.4606 -0.8808 0.4184 0.4621 1.6577 0.8089 0.8077 0.8078 1.6506 0.8127 1.6487 0.8036 0.8045 0.8138 1.6403 0.8140 1.6488 0.8049 0.8126 1.6577 0.8089 0.8077 0.8078 1.6506 0.8127 1.6487 0.8036 0.8045 0.8138 1.6403 0.8140 1.6488 0.8049 0.8126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6491 0.8070 0.1708 0.1588 0.8074 0.6429 0.8049 0.1710 0.1699 0.8040 0.6429 0.1700 0.6426 0.8050 0.6422 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 -0.003965154 -381.362712026016 -0.29366 0.06418 -0.22948 0.25515 -0.02730 0.22785 0.42757 -0.05945 0.36813 0.48999 1.24546 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:1.5739,-.9899,1.3332;.6552,-1.3325,1.224;1.6333,-.6951,2.2432;-1.5219,-1.8878,1.7563;-2.2301,-.014,-.5596;-1.5809,.6621,-.8738;1.9353,.9901,-.4063;2.5512,.6465,-1.0551;-2.5796,-.4201,-1.3541;1.8221,.2673,.2583;-.9617,-1.7688,.9887;-1.4393,-1.1314,.4038;-.4059,1.707,-1.4346;-.5322,2.6146,-1.1545;.4785,1.4404,-1.0825; 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 207.2041128850 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.102e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:1.5739,-.9899,1.3332;.6552,-1.3325,1.224;1.6333,-.6951,2.2432;-1.5219,-1.8878,1.7563;-2.2301,-.014,-.5596;-1.5809,.6621,-.8738;1.9353,.9901,-.4063;2.5512,.6465,-1.0551;-2.5796,-.4201,-1.3541;1.8221,.2673,.2583;-.9617,-1.7688,.9887;-1.4393,-1.1314,.4038;-.4059,1.707,-1.4346;-.5322,2.6146,-1.1545;.4785,1.4404,-1.0825; -381.39475906 207.20411289 -588.59887195 -938.38978166 349.79090971 -760.56719466 379.17243559 2.00586098 24.999996730563 24.999996730563 49.999993461126 -25.066085133814 -2.231381393100 -27.297466526914 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 -529.9386 -529.8861 -529.8751 -529.8733 -529.8457 -30.3457 -30.0456 -30.0082 -29.5059 -29.4707 -16.0412 -15.9254 -15.8832 -15.8533 -15.8159 -13.0356 -12.9382 -11.7502 -11.6938 -10.9451 -9.8776 -9.7823 -9.7446 -9.7239 -9.6413 3.2174 4.0519 4.1394 4.9377 4.9516 7.5418 8.8471 8.9391 10.3317 10.3937 22.7674 23.0888 23.5769 23.6549 24.1826 25.1000 25.5171 26.1479 26.2463 27.0221 27.2426 27.7799 27.8701 28.9053 29.1719 31.6038 32.0537 32.6262 33.1281 33.2078 33.4617 33.8095 34.1298 36.4879 36.5829 47.6126 47.8040 48.4059 48.5067 48.6713 48.8019 48.8628 48.9126 48.9700 49.0224 49.1647 49.1995 49.7285 49.7771 49.8699 52.5608 52.6887 53.6289 54.3489 54.5497 68.5698 69.4031 69.5536 69.5831 70.0732 74.7866 75.8381 76.0396 77.0477 77.2252 688.6166 688.6994 695.1274 695.4429 696.1333 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 -0.873926 0.464632 0.414824 0.414933 -0.879882 0.461939 -0.881134 0.419890 0.418654 0.461265 -0.881685 0.460703 -0.880761 0.418371 0.462177 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 8.8739 0.5354 0.5852 0.5851 8.8799 0.5381 8.8811 0.5801 0.5813 0.5387 8.8817 0.5393 8.8808 0.5816 0.5378 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8739 0.4646 0.4148 0.4149 -0.8799 0.4619 -0.8811 0.4199 0.4187 0.4613 -0.8817 0.4607 -0.8808 0.4184 0.4622 1.6565 0.8091 0.8078 0.8078 1.6506 0.8127 1.6489 0.8036 0.8045 0.8136 1.6413 0.8140 1.6488 0.8049 0.8125 1.6565 0.8091 0.8078 0.8078 1.6506 0.8127 1.6489 0.8036 0.8045 0.8136 1.6413 0.8140 1.6488 0.8049 0.8125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6481 0.8070 0.1707 0.1600 0.8074 0.6426 0.8049 0.1711 0.1701 0.8040 0.6428 0.1702 0.6425 0.8051 0.6420 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 -0.003967522 -381.362723228119 -0.28024 0.06079 -0.21944 0.26254 -0.02846 0.23408 0.43523 -0.06078 0.37445 0.49311 1.25339 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:1.5625,-.9869,1.3251;.6428,-1.3288,1.2183;1.6349,-.7021,2.2367;-1.5188,-1.8747,1.7648;-2.227,-.0169,-.5583;-1.5763,.6592,-.8709;1.9387,.9962,-.4059;2.5544,.6511,-1.0542;-2.5723,-.421,-1.356;1.8188,.2714,.2551;-.9641,-1.7732,.9913;-1.4401,-1.1371,.4036;-.4047,1.7027,-1.4314;-.5325,2.6096,-1.1503;.4816,1.4389,-1.0808; 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 207.3917347167 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.093e-02 Time for diagonalization 0.002 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 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:1.5625,-.9869,1.3251;.6428,-1.3288,1.2183;1.6349,-.7021,2.2367;-1.5188,-1.8747,1.7648;-2.227,-.0169,-.5583;-1.5763,.6592,-.8709;1.9387,.9962,-.4059;2.5544,.6511,-1.0542;-2.5723,-.421,-1.356;1.8188,.2714,.2551;-.9641,-1.7732,.9913;-1.4401,-1.1371,.4036;-.4047,1.7027,-1.4314;-.5325,2.6096,-1.1503;.4816,1.4389,-1.0808; -381.39482666 207.39173472 -588.78656137 -938.76004862 349.97348725 -760.57197147 379.17714482 2.00584867 24.999995517787 24.999995517787 49.999991035573 -25.066690256076 -2.231583303028 -27.298273559104 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 -529.9218 -529.8888 -529.8792 -529.8706 -529.8627 -30.3522 -30.0414 -30.0219 -29.5051 -29.4739 -16.0557 -15.9274 -15.8841 -15.8516 -15.8240 -13.0431 -12.9447 -11.7453 -11.7021 -10.9485 -9.8761 -9.7849 -9.7475 -9.7220 -9.6446 3.2189 4.0538 4.1407 4.9380 4.9578 7.5462 8.8768 8.9462 10.3593 10.4029 22.7518 23.0775 23.5644 23.6403 24.1798 25.0976 25.5159 26.1431 26.2438 27.0116 27.2285 27.7818 27.8735 28.9259 29.1892 31.6152 32.0547 32.6359 33.1406 33.2481 33.4489 33.8073 34.1401 36.4862 36.5970 47.6478 47.8161 48.3959 48.5033 48.6687 48.8002 48.8656 48.9013 48.9650 49.0074 49.1646 49.1981 49.7403 49.7846 49.8731 52.5504 52.6662 53.6104 54.3557 54.5262 68.5964 69.4174 69.5629 69.5843 70.0989 74.8476 75.9195 76.0727 77.1119 77.2593 688.6398 688.7116 695.2050 695.4599 696.1603 -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 -0.875379 0.464912 0.414902 0.415163 -0.879782 0.461843 -0.880931 0.419883 0.418486 0.461498 -0.881092 0.460798 -0.880901 0.418465 0.462135 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 8.8754 0.5351 0.5851 0.5848 8.8798 0.5382 8.8809 0.5801 0.5815 0.5385 8.8811 0.5392 8.8809 0.5815 0.5379 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8754 0.4649 0.4149 0.4152 -0.8798 0.4618 -0.8809 0.4199 0.4185 0.4615 -0.8811 0.4608 -0.8809 0.4185 0.4621 1.6543 0.8090 0.8078 0.8076 1.6509 0.8127 1.6495 0.8036 0.8046 0.8133 1.6428 0.8139 1.6488 0.8048 0.8126 1.6543 0.8090 0.8078 0.8076 1.6509 0.8127 1.6495 0.8036 0.8046 0.8133 1.6428 0.8139 1.6488 0.8048 0.8126 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6458 0.8068 0.1708 0.1620 0.8073 0.6421 0.8051 0.1717 0.1708 0.8041 0.6424 0.1712 0.6420 0.8050 0.6412 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 -0.003974644 -381.362740642389 -0.26510 0.05521 -0.20989 0.26869 -0.02985 0.23884 0.43653 -0.06029 0.37624 0.49260 1.25209 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:1.5553,-.9844,1.3166;.6346,-1.3278,1.2152;1.6386,-.71,2.2309;-1.5187,-1.8629,1.7743;-2.224,-.0207,-.559;-1.5719,.6557,-.8687;1.9408,1.0007,-.4061;2.5577,.6552,-1.0529;-2.5669,-.423,-1.3586;1.8179,.2758,.2546;-.969,-1.7767,.9943;-1.4435,-1.1421,.4032;-.4037,1.7005,-1.4288;-.5344,2.6071,-1.1475;.4851,1.4408,-1.0806; 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 207.4814658542 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.085e-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 0.011 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:1.5553,-.9844,1.3166;.6346,-1.3278,1.2152;1.6386,-.71,2.2309;-1.5187,-1.8629,1.7743;-2.224,-.0207,-.559;-1.5719,.6557,-.8687;1.9408,1.0007,-.4061;2.5577,.6552,-1.0529;-2.5669,-.423,-1.3586;1.8179,.2758,.2546;-.969,-1.7767,.9943;-1.4435,-1.1421,.4032;-.4037,1.7005,-1.4288;-.5344,2.6071,-1.1475;.4851,1.4408,-1.0806; -381.39487129 207.48146585 -588.87633714 -938.94402525 350.06768811 -760.56798208 379.17311080 2.00585949 24.999994881747 24.999994881747 49.999989763495 -25.066181223882 -2.231646390994 -27.297827614876 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 -529.9186 -529.8862 -529.8773 -529.8725 -529.8660 -30.3498 -30.0363 -30.0193 -29.4961 -29.4696 -16.0514 -15.9250 -15.8821 -15.8504 -15.8220 -13.0467 -12.9443 -11.7438 -11.6975 -10.9433 -9.8733 -9.7839 -9.7449 -9.7205 -9.6411 3.2180 4.0507 4.1413 4.9389 4.9546 7.5498 8.8849 8.9535 10.3704 10.4152 22.7358 23.0718 23.5584 23.6347 24.1792 25.0873 25.5110 26.1403 26.2338 26.9966 27.2271 27.7794 27.8697 28.9297 29.1919 31.6190 32.0496 32.6420 33.1576 33.2630 33.4440 33.8107 34.1427 36.4854 36.6034 47.6679 47.8245 48.3946 48.5031 48.6724 48.8024 48.8677 48.9027 48.9709 49.0068 49.1706 49.2010 49.7485 49.7943 49.8808 52.5433 52.6521 53.6026 54.3611 54.5015 68.5968 69.4102 69.5670 69.5882 70.0871 74.8478 75.9384 76.0934 77.1545 77.3021 688.6503 688.7139 695.2382 695.4712 696.1798 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 -0.875995 0.464912 0.414851 0.414911 -0.880003 0.461953 -0.881069 0.419869 0.418569 0.461840 -0.880453 0.460972 -0.881035 0.418403 0.462277 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 8.8760 0.5351 0.5851 0.5851 8.8800 0.5380 8.8811 0.5801 0.5814 0.5382 8.8805 0.5390 8.8810 0.5816 0.5377 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 -0.8760 0.4649 0.4149 0.4149 -0.8800 0.4620 -0.8811 0.4199 0.4186 0.4618 -0.8805 0.4610 -0.8810 0.4184 0.4623 1.6533 0.8091 0.8078 0.8077 1.6508 0.8127 1.6495 0.8036 0.8045 0.8129 1.6439 0.8137 1.6487 0.8048 0.8125 1.6533 0.8091 0.8078 0.8077 1.6508 0.8127 1.6495 0.8036 0.8045 0.8129 1.6439 0.8137 1.6487 0.8048 0.8125 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6446 0.8067 0.1709 0.1633 0.8075 0.6416 0.8051 0.1720 0.1712 0.8040 0.6419 0.1717 0.6414 0.8050 0.6405 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 -0.003977413 -381.362747081785 -0.25013 0.05196 -0.19816 0.27472 -0.03147 0.24325 0.44595 -0.06244 0.38351 0.49550 1.25946 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:1.5522,-.9829,1.3095;.631,-1.3269,1.2099;1.6401,-.7182,2.2261;-1.5208,-1.853,1.783;-2.2206,-.0248,-.5613;-1.5682,.6519,-.8698;1.9427,1.0049,-.4055;2.5604,.66,-1.052;-2.5637,-.4267,-1.3608;1.8172,.2783,.2536;-.974,-1.7774,.9997;-1.4472,-1.1448,.4048;-.4025,1.7002,-1.4268;-.5358,2.6061,-1.1439;.4872,1.4418,-1.0795; 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 207.5231331145 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.080e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:1.5522,-.9829,1.3095;.631,-1.3269,1.2099;1.6401,-.7182,2.2261;-1.5208,-1.853,1.783;-2.2206,-.0248,-.5613;-1.5682,.6519,-.8698;1.9427,1.0049,-.4055;2.5604,.66,-1.052;-2.5637,-.4267,-1.3608;1.8172,.2783,.2536;-.974,-1.7774,.9997;-1.4472,-1.1448,.4048;-.4025,1.7002,-1.4268;-.5358,2.6061,-1.1439;.4872,1.4418,-1.0795; -381.39489185 207.52313311 -588.91802496 -939.02929600 350.11127104 -760.56668118 379.17178934 2.00586305 24.999994595663 24.999994595663 49.999989191326 -25.066064162288 -2.231692195487 -27.297756357774 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 -529.9227 -529.8849 -529.8745 -529.8717 -529.8643 -30.3492 -30.0368 -30.0159 -29.4935 -29.4662 -16.0524 -15.9255 -15.8817 -15.8508 -15.8205 -13.0477 -12.9481 -11.7452 -11.6905 -10.9391 -9.8735 -9.7825 -9.7425 -9.7200 -9.6406 3.2181 4.0504 4.1428 4.9403 4.9557 7.5510 8.8872 8.9609 10.3721 10.4238 22.7268 23.0738 23.5555 23.6350 24.1797 25.0815 25.5066 26.1367 26.2253 26.9902 27.2394 27.7773 27.8650 28.9299 29.1870 31.6394 32.0418 32.6552 33.1651 33.2652 33.4430 33.8171 34.1406 36.4801 36.6015 47.6703 47.8311 48.3953 48.5039 48.6690 48.8021 48.8676 48.9044 48.9741 49.0092 49.1742 49.2035 49.7508 49.7996 49.8852 52.5434 52.6553 53.5938 54.3682 54.4843 68.5955 69.4119 69.5679 69.5975 70.0972 74.8563 75.9483 76.1134 77.1601 77.3218 688.6544 688.7172 695.2463 695.4833 696.1889 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 -0.876239 0.464934 0.414995 0.414808 -0.880208 0.462070 -0.881152 0.419821 0.418678 0.462100 -0.880461 0.461113 -0.881176 0.418410 0.462307 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 8.8762 0.5351 0.5850 0.5852 8.8802 0.5379 8.8812 0.5802 0.5813 0.5379 8.8805 0.5389 8.8812 0.5816 0.5377 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 -0.8762 0.4649 0.4150 0.4148 -0.8802 0.4621 -0.8812 0.4198 0.4187 0.4621 -0.8805 0.4611 -0.8812 0.4184 0.4623 1.6530 0.8091 0.8077 0.8078 1.6505 0.8126 1.6495 0.8037 0.8044 0.8126 1.6440 0.8135 1.6486 0.8048 0.8125 1.6530 0.8091 0.8077 0.8078 1.6505 0.8126 1.6495 0.8037 0.8044 0.8126 1.6440 0.8135 1.6486 0.8048 0.8125 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6443 0.8066 0.1710 0.1637 0.8076 0.6412 0.8049 0.1722 0.1714 0.8040 0.6414 0.1721 0.6410 0.8050 0.6401 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 -0.003978730 -381.362751450014 -0.24580 0.05175 -0.19405 0.27360 -0.03147 0.24213 0.44963 -0.06274 0.38689 0.49595 1.26061 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:1.5522,-.9829,1.3095;.631,-1.3269,1.2099;1.6401,-.7182,2.2261;-1.5208,-1.853,1.783;-2.2206,-.0248,-.5613;-1.5682,.6519,-.8698;1.9427,1.0049,-.4055;2.5604,.66,-1.052;-2.5637,-.4267,-1.3608;1.8172,.2783,.2536;-.974,-1.7774,.9997;-1.4472,-1.1448,.4048;-.4025,1.7002,-1.4268;-.5358,2.6061,-1.1439;.4872,1.4418,-1.0795; 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 207.5231331145 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.080e-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 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:1.5522,-.9829,1.3095;.631,-1.3269,1.2099;1.6401,-.7182,2.2261;-1.5208,-1.853,1.783;-2.2206,-.0248,-.5613;-1.5682,.6519,-.8698;1.9427,1.0049,-.4055;2.5604,.66,-1.052;-2.5637,-.4267,-1.3608;1.8172,.2783,.2536;-.974,-1.7774,.9997;-1.4472,-1.1448,.4048;-.4025,1.7002,-1.4268;-.5358,2.6061,-1.1439;.4872,1.4418,-1.0795; -381.39488608 207.52313311 -588.91801919 -939.02896569 350.11094650 -760.56631396 379.17142788 2.00586399 24.999994594993 24.999994594993 49.999989189986 -25.066053759827 -2.231691830590 -27.297745590417 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 -529.9230 -529.8815 -529.8759 -529.8730 -529.8615 -30.3489 -30.0370 -30.0152 -29.4929 -29.4662 -16.0521 -15.9254 -15.8812 -15.8510 -15.8203 -13.0475 -12.9480 -11.7451 -11.6901 -10.9389 -9.8731 -9.7820 -9.7423 -9.7204 -9.6399 3.2182 4.0506 4.1428 4.9404 4.9558 7.5511 8.8872 8.9611 10.3723 10.4238 22.7269 23.0739 23.5555 23.6351 24.1800 25.0816 25.5065 26.1370 26.2253 26.9903 27.2398 27.7773 27.8652 28.9301 29.1870 31.6396 32.0421 32.6551 33.1655 33.2654 33.4434 33.8171 34.1408 36.4804 36.6016 47.6707 47.8311 48.3954 48.5040 48.6693 48.8022 48.8674 48.9049 48.9746 49.0093 49.1745 49.2035 49.7512 49.7996 49.8852 52.5436 52.6555 53.5940 54.3682 54.4846 68.5957 69.4118 69.5681 69.5976 70.0976 74.8565 75.9483 76.1137 77.1604 77.3219 688.6548 688.7180 695.2469 695.4839 696.1894 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 -0.876247 0.464930 0.414998 0.414791 -0.880259 0.462087 -0.881109 0.419802 0.418699 0.462086 -0.880423 0.461107 -0.881165 0.418406 0.462297 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 8.8762 0.5351 0.5850 0.5852 8.8803 0.5379 8.8811 0.5802 0.5813 0.5379 8.8804 0.5389 8.8812 0.5816 0.5377 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 -0.8762 0.4649 0.4150 0.4148 -0.8803 0.4621 -0.8811 0.4198 0.4187 0.4621 -0.8804 0.4611 -0.8812 0.4184 0.4623 1.6530 0.8092 0.8077 0.8078 1.6505 0.8126 1.6496 0.8037 0.8044 0.8126 1.6441 0.8135 1.6486 0.8048 0.8125 1.6530 0.8092 0.8077 0.8078 1.6505 0.8126 1.6496 0.8037 0.8044 0.8126 1.6441 0.8135 1.6486 0.8048 0.8125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6443 0.8066 0.1710 0.1637 0.8076 0.6412 0.8049 0.1722 0.1714 0.8041 0.6414 0.1721 0.6410 0.8050 0.6401 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 -0.003978730 -381.362745684810 -0.24580 0.05174 -0.19406 0.27360 -0.03146 0.24215 0.44963 -0.06279 0.38684 0.49592 1.26054