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 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2519,-1.9186,.6976;-.3311,-2.0169,.3757;-1.5027,-2.7704,1.0576;1.6301,1.0854,.7684;-1.6352,.841,1.3922;-1.877,.9255,.4473;-2.0379,.3619,-1.3016;-2.1212,-.5627,-1.0415;-1.5419,-.119,1.4863;-1.1478,.424,-1.689;2.1356,.5788,.0636;3.04,.895,.0833;1.2672,-2.0543,-.3356;1.1203,-1.9133,-1.2754;1.701,-1.2322,-.0472;.6309,.4076,-2.2353;.8302,1.0575,-2.9124;1.1943,.6239,-1.4675;.7211,1.8794,1.7812;-.2126,1.5438,1.6478;.9079,1.7676,2.7145; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 389.0914881521 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 2.832e-02 Time for diagonalization 0.005 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 0.026 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2519,-1.9186,.6976;-.3311,-2.0169,.3757;-1.5027,-2.7704,1.0576;1.6301,1.0854,.7684;-1.6352,.841,1.3922;-1.877,.9255,.4473;-2.0379,.3619,-1.3016;-2.1212,-.5627,-1.0415;-1.5419,-.119,1.4863;-1.1478,.424,-1.689;2.1356,.5788,.0636;3.04,.895,.0833;1.2672,-2.0543,-.3356;1.1203,-1.9133,-1.2754;1.701,-1.2322,-.0472;.6309,.4076,-2.2353;.8302,1.0575,-2.9124;1.1943,.6239,-1.4675;.7211,1.8794,1.7812;-.2126,1.5438,1.6478;.9079,1.7676,2.7145; -533.96353124 389.09148815 -923.05501939 -1511.44568197 588.39066258 -1064.73280631 530.76927507 2.00601816 35.000015039356 35.000015039356 70.000030078712 -35.079012496701 -3.123674565829 -38.202687062531 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6229 -530.3585 -530.2153 -530.0751 -529.9588 -529.5763 -529.5050 -30.7713 -30.3121 -30.2831 -30.0763 -29.7977 -29.5737 -29.2602 -16.7365 -16.3999 -16.0356 -16.0091 -15.9805 -15.4083 -15.2371 -13.4620 -12.9667 -12.7204 -11.9802 -11.8650 -11.6093 -11.0419 -10.5053 -10.1645 -10.0176 -9.9862 -9.8767 -9.4794 -9.2386 2.5322 3.6585 3.8607 4.3518 4.9721 5.4711 6.4109 7.2955 7.4843 8.3729 8.7513 9.3023 9.4464 10.3833 22.0659 22.5779 22.7780 23.2250 23.8857 24.0781 24.5082 24.8507 25.2688 25.5715 25.9291 26.5934 26.8505 27.0774 27.3307 27.8800 28.0038 28.5781 29.2853 29.5635 29.9658 30.7086 31.3570 31.8339 32.2951 32.8508 33.2902 33.4630 33.9732 34.4592 34.6326 34.8712 36.4853 37.6635 38.2640 46.7689 47.5324 47.6579 48.1449 48.2075 48.3757 48.5220 48.6088 48.6856 48.7410 48.7931 48.9023 49.0598 49.1065 49.1485 49.3133 49.3627 49.4773 49.9742 50.2596 51.6227 52.1086 52.7555 53.1865 54.0012 54.0695 54.7586 55.3196 66.6420 66.7423 68.5113 69.0844 69.5700 69.7760 69.9429 73.5577 73.6322 74.1138 74.7569 75.1193 76.0509 77.7920 688.0163 688.6303 689.1836 693.7057 694.4215 694.8485 696.2675 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.886711 0.449599 0.419082 0.474558 -0.895379 0.450867 -0.872049 0.421529 0.439569 0.440427 -0.893818 0.428226 -0.864082 0.430141 0.452939 -0.874227 0.423220 0.450648 -0.883730 0.469782 0.419412 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8867 0.5504 0.5809 0.5254 8.8954 0.5491 8.8720 0.5785 0.5604 0.5596 8.8938 0.5718 8.8641 0.5699 0.5471 8.8742 0.5768 0.5494 8.8837 0.5302 0.5806 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8867 0.4496 0.4191 0.4746 -0.8954 0.4509 -0.8720 0.4215 0.4396 0.4404 -0.8938 0.4282 -0.8641 0.4301 0.4529 -0.8742 0.4232 0.4506 -0.8837 0.4698 0.4194 1.6327 0.8235 0.8057 0.8013 1.6603 0.8193 1.6576 0.8205 0.8209 0.8260 1.6646 0.7984 1.6766 0.8049 0.8118 1.6491 0.8025 0.8167 1.6522 0.8061 0.8047 1.6327 0.8235 0.8057 0.8013 1.6603 0.8193 1.6576 0.8205 0.8209 0.8260 1.6646 0.7984 1.6766 0.8049 0.8118 1.6491 0.8025 0.8167 1.6522 0.8061 0.8047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6671 0.8045 0.1551 0.5919 0.2062 0.6869 0.7286 0.1976 0.1370 0.7776 0.7084 0.1179 0.7950 0.1096 0.1297 0.7845 0.7025 0.8013 0.6812 0.6085 0.8032 0 1 0 2 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007171812 -533.914061363063 1.68985 -0.06801 1.62183 -0.40244 0.11191 -0.29053 0.01994 0.01438 0.03433 1.64801 4.18890 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 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2497,-1.9144,.701;-.3338,-2.0185,.3661;-1.5024,-2.7657,1.0595;1.6315,1.0897,.7678;-1.634,.8382,1.394;-1.8789,.9256,.4505;-2.0352,.3633,-1.2991;-2.1249,-.5623,-1.0501;-1.5408,-.1224,1.483;-1.1457,.4228,-1.6882;2.1373,.5811,.0649;3.041,.9,.082;1.2635,-2.0535,-.3334;1.119,-1.9159,-1.2739;1.701,-1.2323,-.0487;.63,.406,-2.2326;.8268,1.0527,-2.9117;1.1989,.6221,-1.4691;.7211,1.878,1.7827;-.2124,1.5413,1.649;.9068,1.7682,2.7165; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 389.2739776189 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 2.826e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2497,-1.9144,.701;-.3338,-2.0185,.3661;-1.5024,-2.7657,1.0595;1.6315,1.0897,.7678;-1.634,.8382,1.394;-1.8789,.9256,.4505;-2.0352,.3633,-1.2991;-2.1249,-.5623,-1.0501;-1.5408,-.1224,1.483;-1.1457,.4228,-1.6882;2.1373,.5811,.0649;3.041,.9,.082;1.2635,-2.0535,-.3334;1.119,-1.9159,-1.2739;1.701,-1.2323,-.0487;.63,.406,-2.2326;.8268,1.0527,-2.9117;1.1989,.6221,-1.4691;.7211,1.878,1.7827;-.2124,1.5413,1.649;.9068,1.7682,2.7165; -533.96357823 389.27397762 -923.23755585 -1511.82321912 588.58566327 -1064.74112345 530.77754521 2.00600258 35.000021586885 35.000021586885 70.000043173770 -35.080327400079 -3.123870006505 -38.204197406584 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6149 -530.3571 -530.2247 -530.0577 -529.9422 -529.5531 -529.4952 -30.7650 -30.3175 -30.2937 -30.0632 -29.7898 -29.5677 -29.2512 -16.7278 -16.4101 -16.0313 -16.0071 -15.9686 -15.4129 -15.2181 -13.4550 -12.9702 -12.7256 -11.9698 -11.8655 -11.6045 -11.0261 -10.4994 -10.1682 -10.0181 -9.9720 -9.8695 -9.4649 -9.2279 2.5408 3.6695 3.8755 4.3615 4.9684 5.4758 6.4346 7.3016 7.4960 8.3883 8.7698 9.3324 9.4686 10.4058 22.0637 22.5761 22.7756 23.2216 23.8906 24.0764 24.5063 24.8524 25.2734 25.5798 25.9275 26.5966 26.8396 27.0782 27.3342 27.8911 28.0140 28.6349 29.3100 29.5844 29.9626 30.7250 31.3944 31.8545 32.3015 32.8713 33.2952 33.4896 33.9647 34.4751 34.6414 34.9105 36.4648 37.6508 38.2738 46.7711 47.5449 47.6595 48.1558 48.2084 48.3753 48.5328 48.6069 48.6788 48.7540 48.7891 48.9103 49.0689 49.1171 49.1579 49.3159 49.3793 49.4748 49.9934 50.2492 51.6326 52.1251 52.7618 53.1987 53.9999 54.0911 54.7651 55.3304 66.6668 66.7732 68.5439 69.1422 69.6090 69.8290 69.9683 73.5472 73.6262 74.1567 74.8450 75.2024 76.0883 77.8406 688.0369 688.6298 689.2047 693.7516 694.4535 694.8602 696.2917 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.887090 0.449963 0.418819 0.474883 -0.896051 0.451066 -0.872234 0.421288 0.440174 0.440682 -0.893895 0.427945 -0.863727 0.430078 0.453290 -0.874423 0.423350 0.450687 -0.884110 0.469917 0.419388 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8871 0.5500 0.5812 0.5251 8.8961 0.5489 8.8722 0.5787 0.5598 0.5593 8.8939 0.5721 8.8637 0.5699 0.5467 8.8744 0.5767 0.5493 8.8841 0.5301 0.5806 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8871 0.4500 0.4188 0.4749 -0.8961 0.4511 -0.8722 0.4213 0.4402 0.4407 -0.8939 0.4279 -0.8637 0.4301 0.4533 -0.8744 0.4233 0.4507 -0.8841 0.4699 0.4194 1.6323 0.8231 0.8059 0.8009 1.6601 0.8189 1.6570 0.8203 0.8207 0.8258 1.6644 0.7986 1.6772 0.8049 0.8115 1.6490 0.8023 0.8168 1.6516 0.8059 0.8047 1.6323 0.8231 0.8059 0.8009 1.6601 0.8189 1.6570 0.8203 0.8207 0.8258 1.6644 0.7986 1.6772 0.8049 0.8115 1.6490 0.8023 0.8168 1.6516 0.8059 0.8047 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6661 0.8046 0.1557 0.5917 0.2061 0.6876 0.7273 0.1979 0.1360 0.7785 0.7080 0.1182 0.7953 0.1092 0.1300 0.7845 0.7025 0.8012 0.6810 0.6080 0.8032 0 1 0 2 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007173760 -533.914075601953 1.68140 -0.06448 1.61692 -0.40966 0.11037 -0.29929 -0.01887 0.01840 -0.00047 1.64438 4.17969 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 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2533,-1.9107,.6918;-.3314,-2.0045,.3681;-1.494,-2.757,1.0678;1.6324,1.0887,.7692;-1.6318,.8287,1.3967;-1.878,.9239,.4548;-2.0321,.3685,-1.3018;-2.1322,-.5564,-1.0635;-1.5327,-.1333,1.4716;-1.1385,.4247,-1.6815;2.1416,.5865,.064;3.0427,.9133,.0804;1.254,-2.0542,-.3313;1.1154,-1.9191,-1.2727;1.6949,-1.2344,-.0484;.6305,.3982,-2.2295;.8202,1.0419,-2.9108;1.199,.6213,-1.4683;.7203,1.8741,1.7836;-.2126,1.5332,1.6515;.9052,1.7705,2.7184; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 389.5738330683 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 2.824e-02 Time for diagonalization 0.005 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 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2533,-1.9107,.6918;-.3314,-2.0045,.3681;-1.494,-2.757,1.0678;1.6324,1.0887,.7692;-1.6318,.8287,1.3967;-1.878,.9239,.4548;-2.0321,.3685,-1.3018;-2.1322,-.5564,-1.0635;-1.5327,-.1333,1.4716;-1.1385,.4247,-1.6815;2.1416,.5865,.064;3.0427,.9133,.0804;1.254,-2.0542,-.3313;1.1154,-1.9191,-1.2727;1.6949,-1.2344,-.0484;.6305,.3982,-2.2295;.8202,1.0419,-2.9108;1.199,.6213,-1.4683;.7203,1.8741,1.7836;-.2126,1.5332,1.6515;.9052,1.7705,2.7184; -533.96369156 389.57383307 -923.53752463 -1512.41387186 588.87634723 -1064.75111154 530.78741997 2.00598407 35.000026861445 35.000026861445 70.000053722889 -35.081694283539 -3.124146944452 -38.205841227992 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6079 -530.3631 -530.2539 -530.0555 -529.9341 -529.5469 -529.4793 -30.7641 -30.3351 -30.3223 -30.0604 -29.7908 -29.5651 -29.2505 -16.7290 -16.4305 -16.0469 -16.0117 -15.9684 -15.4194 -15.2016 -13.4553 -12.9902 -12.7350 -11.9657 -11.8774 -11.6039 -11.0271 -10.4960 -10.1769 -10.0391 -9.9691 -9.8623 -9.4593 -9.2241 2.5426 3.6782 3.8877 4.3646 4.9665 5.4901 6.4507 7.2918 7.5012 8.3936 8.7967 9.3488 9.4893 10.4084 22.0679 22.5748 22.7715 23.1996 23.8765 24.0814 24.4892 24.8364 25.2719 25.5932 25.9362 26.6029 26.8366 27.0612 27.3354 27.9015 28.0142 28.6954 29.3237 29.5758 29.9569 30.7592 31.4145 31.8769 32.3044 32.8760 33.2849 33.5120 33.9811 34.5124 34.6395 34.9777 36.4594 37.6363 38.2742 46.7629 47.5591 47.6577 48.1608 48.2037 48.3571 48.5321 48.5953 48.6637 48.7496 48.7664 48.9092 49.0737 49.1174 49.1531 49.3140 49.3869 49.4720 49.9988 50.2231 51.6379 52.1165 52.7580 53.1959 53.9906 54.1242 54.7705 55.3437 66.6350 66.8273 68.5619 69.2307 69.6310 69.8682 69.9739 73.4951 73.6573 74.1983 74.9382 75.2687 76.0999 77.8392 688.0589 688.6024 689.2176 693.8260 694.5109 694.8748 696.3112 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.887362 0.450313 0.418983 0.474630 -0.896388 0.450671 -0.872739 0.421765 0.440143 0.440405 -0.894129 0.427951 -0.863106 0.431053 0.453078 -0.874423 0.423813 0.450774 -0.884441 0.469656 0.419354 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8874 0.5497 0.5810 0.5254 8.8964 0.5493 8.8727 0.5782 0.5599 0.5596 8.8941 0.5720 8.8631 0.5689 0.5469 8.8744 0.5762 0.5492 8.8844 0.5303 0.5806 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8874 0.4503 0.4190 0.4746 -0.8964 0.4507 -0.8727 0.4218 0.4401 0.4404 -0.8941 0.4280 -0.8631 0.4311 0.4531 -0.8744 0.4238 0.4508 -0.8844 0.4697 0.4194 1.6330 0.8228 0.8057 0.8011 1.6601 0.8190 1.6560 0.8195 0.8215 0.8262 1.6637 0.7987 1.6788 0.8042 0.8115 1.6497 0.8019 0.8168 1.6510 0.8062 0.8048 1.6330 0.8228 0.8057 0.8011 1.6601 0.8190 1.6560 0.8195 0.8215 0.8262 1.6637 0.7987 1.6788 0.8042 0.8115 1.6497 0.8019 0.8168 1.6510 0.8062 0.8048 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6642 0.8044 0.1571 0.5919 0.2060 0.6889 0.7248 0.1988 0.1350 0.7790 0.7075 0.1191 0.7953 0.1081 0.1303 0.7837 0.7034 0.8008 0.6808 0.6073 0.8032 0 1 0 2 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007187060 -533.914096002483 1.69157 -0.06131 1.63026 -0.39092 0.09733 -0.29359 -0.00877 0.00989 0.00112 1.65649 4.21046 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 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.252,-1.9086,.6929;-.3322,-2.006,.3635;-1.4924,-2.753,1.0743;1.6334,1.0895,.7692;-1.6304,.8238,1.3972;-1.8776,.9226,.4558;-2.0322,.3741,-1.3059;-2.1386,-.5505,-1.0661;-1.531,-.1389,1.4675;-1.1361,.425,-1.6811;2.143,.5886,.0632;3.0433,.9171,.0793;1.2535,-2.0533,-.33;1.1142,-1.9172,-1.2714;1.6954,-1.2345,-.0461;.6315,.3943,-2.2286;.819,1.0377,-2.9118;1.1979,.6215,-1.4668;.7193,1.8723,1.7839;-.213,1.5294,1.6521;.9045,1.7702,2.7187; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 389.6240433435 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 2.823e-02 Time for diagonalization 0.005 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 0.012 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.252,-1.9086,.6929;-.3322,-2.006,.3635;-1.4924,-2.753,1.0743;1.6334,1.0895,.7692;-1.6304,.8238,1.3972;-1.8776,.9226,.4558;-2.0322,.3741,-1.3059;-2.1386,-.5505,-1.0661;-1.531,-.1389,1.4675;-1.1361,.425,-1.6811;2.143,.5886,.0632;3.0433,.9171,.0793;1.2535,-2.0533,-.33;1.1142,-1.9172,-1.2714;1.6954,-1.2345,-.0461;.6315,.3943,-2.2286;.819,1.0377,-2.9118;1.1979,.6215,-1.4668;.7193,1.8723,1.7839;-.213,1.5294,1.6521;.9045,1.7702,2.7187; -533.96375291 389.62404334 -923.58779625 -1512.51706560 588.92926935 -1064.74708544 530.78333253 2.00599194 35.000029141491 35.000029141491 70.000058282981 -35.081135717422 -3.124157088969 -38.205292806392 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6039 -530.3698 -530.2591 -530.0496 -529.9389 -529.5437 -529.4845 -30.7617 -30.3333 -30.3238 -30.0577 -29.7903 -29.5603 -29.2462 -16.7265 -16.4289 -16.0501 -16.0136 -15.9658 -15.4182 -15.1965 -13.4528 -12.9959 -12.7336 -11.9666 -11.8768 -11.6000 -11.0265 -10.4934 -10.1775 -10.0407 -9.9643 -9.8670 -9.4564 -9.2252 2.5417 3.6768 3.8859 4.3659 4.9666 5.4762 6.4556 7.2930 7.4960 8.3940 8.7967 9.3570 9.4927 10.4140 22.0688 22.5804 22.7720 23.1903 23.8718 24.0824 24.4760 24.8289 25.2679 25.5860 25.9375 26.5985 26.8272 27.0517 27.3339 27.8936 28.0091 28.7251 29.3209 29.5714 29.9652 30.7593 31.4262 31.8750 32.3100 32.8834 33.2771 33.5086 33.9605 34.5183 34.6445 34.9929 36.4615 37.6192 38.2923 46.7629 47.5681 47.6584 48.1645 48.2044 48.3557 48.5352 48.5978 48.6629 48.7477 48.7679 48.9097 49.0744 49.1215 49.1495 49.3167 49.3923 49.4722 50.0058 50.2182 51.6389 52.1011 52.7477 53.1943 53.9826 54.1294 54.7671 55.3540 66.6136 66.8554 68.5470 69.2376 69.6289 69.8745 69.9811 73.4816 73.6380 74.1814 74.9451 75.2922 76.1016 77.8469 688.0690 688.5866 689.2128 693.8482 694.5199 694.8819 696.3232 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.887492 0.450533 0.419020 0.474571 -0.896746 0.450262 -0.872489 0.421444 0.440508 0.440336 -0.894140 0.427930 -0.863052 0.431286 0.453138 -0.874399 0.423898 0.450955 -0.884594 0.469718 0.419311 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8875 0.5495 0.5810 0.5254 8.8967 0.5497 8.8725 0.5786 0.5595 0.5597 8.8941 0.5721 8.8631 0.5687 0.5469 8.8744 0.5761 0.5490 8.8846 0.5303 0.5807 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8875 0.4505 0.4190 0.4746 -0.8967 0.4503 -0.8725 0.4214 0.4405 0.4403 -0.8941 0.4279 -0.8631 0.4313 0.4531 -0.8744 0.4239 0.4510 -0.8846 0.4697 0.4193 1.6331 0.8226 0.8057 0.8012 1.6597 0.8192 1.6559 0.8195 0.8215 0.8264 1.6636 0.7987 1.6791 0.8041 0.8115 1.6501 0.8018 0.8166 1.6507 0.8061 0.8048 1.6331 0.8226 0.8057 0.8012 1.6597 0.8192 1.6559 0.8195 0.8215 0.8264 1.6636 0.7987 1.6791 0.8041 0.8115 1.6501 0.8018 0.8166 1.6507 0.8061 0.8048 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6636 0.8043 0.1576 0.5920 0.2060 0.6895 0.7234 0.1990 0.1346 0.7797 0.7071 0.1195 0.7953 0.1078 0.1304 0.7833 0.7036 0.8007 0.6805 0.6071 0.8032 0 1 0 2 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007189135 -533.914115624549 1.68259 -0.05772 1.62487 -0.39085 0.09443 -0.29643 -0.00685 0.00835 0.00150 1.65169 4.19826 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 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2515,-1.9054,.692;-.3322,-2.0057,.3607;-1.4869,-2.7437,1.0922;1.6357,1.0945,.7687;-1.6268,.8108,1.3987;-1.8771,.9233,.4596;-2.0335,.3886,-1.3122;-2.1566,-.5369,-1.0762;-1.5252,-.1537,1.4543;-1.1349,.4259,-1.684;2.1447,.5926,.0631;3.0436,.9244,.0761;1.2524,-2.0506,-.3282;1.1127,-1.9109,-1.2693;1.6993,-1.2358,-.0413;.6312,.3873,-2.2239;.8169,1.0261,-2.9144;1.2026,.6179,-1.4662;.7162,1.8681,1.7856;-.2143,1.5195,1.6544;.9029,1.7677,2.7203; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 389.7689307972 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 2.817e-02 Time for diagonalization 0.005 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 0.012 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2515,-1.9054,.692;-.3322,-2.0057,.3607;-1.4869,-2.7437,1.0922;1.6357,1.0945,.7687;-1.6268,.8108,1.3987;-1.8771,.9233,.4596;-2.0335,.3886,-1.3122;-2.1566,-.5369,-1.0762;-1.5252,-.1537,1.4543;-1.1349,.4259,-1.684;2.1447,.5926,.0631;3.0436,.9244,.0761;1.2524,-2.0506,-.3282;1.1127,-1.9109,-1.2693;1.6993,-1.2358,-.0413;.6312,.3873,-2.2239;.8169,1.0261,-2.9144;1.2026,.6179,-1.4662;.7162,1.8681,1.7856;-.2143,1.5195,1.6544;.9029,1.7677,2.7203; -533.96388429 389.76893080 -923.73281508 -1512.82562586 589.09281077 -1064.73622451 530.77234022 2.00601302 35.000039040589 35.000039040589 70.000078081178 -35.079744567487 -3.124192795255 -38.203937362742 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5986 -530.3778 -530.2641 -530.0312 -529.9480 -529.5252 -529.4851 -30.7564 -30.3305 -30.3157 -30.0461 -29.7856 -29.5392 -29.2242 -16.7176 -16.4237 -16.0541 -16.0100 -15.9559 -15.4034 -15.1800 -13.4453 -13.0017 -12.7293 -11.9622 -11.8720 -11.5866 -11.0126 -10.4900 -10.1762 -10.0418 -9.9496 -9.8694 -9.4401 -9.2156 2.5434 3.6760 3.8848 4.3703 4.9679 5.4477 6.4716 7.2976 7.4891 8.4011 8.7992 9.3746 9.5089 10.4367 22.0597 22.5938 22.7750 23.1770 23.8644 24.0760 24.4523 24.8172 25.2607 25.5668 25.9442 26.5883 26.8124 27.0354 27.3335 27.8716 28.0107 28.7850 29.3285 29.5825 29.9674 30.7602 31.4465 31.8825 32.3225 32.9069 33.2641 33.5260 33.9236 34.5365 34.6382 35.0358 36.4627 37.5802 38.3056 46.7668 47.5895 47.6652 48.1708 48.2070 48.3672 48.5472 48.5974 48.6637 48.7479 48.7784 48.9214 49.0806 49.1237 49.1569 49.3250 49.4081 49.4846 50.0297 50.2054 51.6410 52.0880 52.7222 53.2023 53.9708 54.1407 54.7712 55.3710 66.5557 66.9161 68.5368 69.2586 69.6283 69.8792 69.9868 73.4409 73.5973 74.1846 74.9528 75.3221 76.1267 77.9004 688.0968 688.5525 689.2133 693.8751 694.5288 694.9047 696.3616 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.887230 0.451060 0.419020 0.474669 -0.897800 0.449788 -0.872132 0.420860 0.441151 0.440557 -0.894149 0.427679 -0.862966 0.431682 0.453116 -0.874457 0.423855 0.451305 -0.885021 0.469869 0.419145 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8872 0.5489 0.5810 0.5253 8.8978 0.5502 8.8721 0.5791 0.5588 0.5594 8.8941 0.5723 8.8630 0.5683 0.5469 8.8745 0.5761 0.5487 8.8850 0.5301 0.5809 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8872 0.4511 0.4190 0.4747 -0.8978 0.4498 -0.8721 0.4209 0.4412 0.4406 -0.8941 0.4277 -0.8630 0.4317 0.4531 -0.8745 0.4239 0.4513 -0.8850 0.4699 0.4191 1.6340 0.8221 0.8057 0.8011 1.6588 0.8193 1.6555 0.8192 0.8219 0.8261 1.6635 0.7989 1.6796 0.8041 0.8114 1.6504 0.8019 0.8163 1.6499 0.8059 0.8049 1.6340 0.8221 0.8057 0.8011 1.6588 0.8193 1.6555 0.8192 0.8219 0.8261 1.6635 0.7989 1.6796 0.8041 0.8114 1.6504 0.8019 0.8163 1.6499 0.8059 0.8049 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6625 0.8043 0.1019 0.1581 0.5919 0.2060 0.6910 0.7197 0.1997 0.1331 0.7815 0.7065 0.1198 0.7955 0.1071 0.1310 0.7824 0.7043 0.8006 0.6795 0.6062 0.8033 0 1 0 2 0 8 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007191855 -533.914134741305 1.68264 -0.05608 1.62656 -0.39138 0.08721 -0.30417 -0.01302 0.00644 -0.00658 1.65477 4.20610 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 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2503,-1.9047,.6949;-.3322,-2.0064,.3604;-1.4848,-2.7415,1.0977;1.6352,1.0927,.7692;-1.6255,.8071,1.398;-1.8767,.9247,.46;-2.0362,.3927,-1.3149;-2.16,-.5329,-1.0816;-1.5227,-.1578,1.4487;-1.1363,.4306,-1.6836;2.1453,.5941,.0619;3.0436,.9277,.0757;1.254,-2.0501,-.3278;1.112,-1.9079,-1.2682;1.7001,-1.2354,-.0397;.631,.384,-2.2234;.8183,1.0213,-2.9144;1.2,.6167,-1.4644;.7158,1.8666,1.786;-.2142,1.5163,1.6548;.903,1.7662,2.7205; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 389.7774163857 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 2.817e-02 Time for diagonalization 0.005 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 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2503,-1.9047,.6949;-.3322,-2.0064,.3604;-1.4848,-2.7415,1.0977;1.6352,1.0927,.7692;-1.6255,.8071,1.398;-1.8767,.9247,.46;-2.0362,.3927,-1.3149;-2.16,-.5329,-1.0816;-1.5227,-.1578,1.4487;-1.1363,.4306,-1.6836;2.1453,.5941,.0619;3.0436,.9277,.0757;1.254,-2.0501,-.3278;1.112,-1.9079,-1.2682;1.7001,-1.2354,-.0397;.631,.384,-2.2234;.8183,1.0213,-2.9144;1.2,.6167,-1.4644;.7158,1.8666,1.786;-.2142,1.5163,1.6548;.903,1.7662,2.7205; -533.96389357 389.77741639 -923.74130995 -1512.83496649 589.09365653 -1064.73757401 530.77368044 2.00601050 35.000040666088 35.000040666088 70.000081332175 -35.079965776713 -3.124221778042 -38.204187554756 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5982 -530.3794 -530.2637 -530.0315 -529.9531 -529.5236 -529.4892 -30.7569 -30.3318 -30.3183 -30.0486 -29.7910 -29.5444 -29.2274 -16.7201 -16.4253 -16.0546 -16.0163 -15.9568 -15.4079 -15.1858 -13.4458 -13.0047 -12.7328 -11.9658 -11.8701 -11.5891 -11.0159 -10.4892 -10.1785 -10.0423 -9.9497 -9.8765 -9.4405 -9.2209 2.5421 3.6747 3.8858 4.3706 4.9729 5.4382 6.4752 7.3003 7.4882 8.4042 8.7930 9.3758 9.5032 10.4374 22.0651 22.5962 22.7763 23.1732 23.8648 24.0721 24.4397 24.8144 25.2617 25.5672 25.9505 26.5869 26.8108 27.0337 27.3373 27.8662 28.0073 28.7987 29.3224 29.5747 29.9728 30.7522 31.4532 31.8766 32.3198 32.9089 33.2626 33.5274 33.9213 34.5381 34.6468 35.0357 36.4693 37.5738 38.3191 46.7659 47.5887 47.6673 48.1715 48.2076 48.3598 48.5460 48.5997 48.6642 48.7453 48.7787 48.9179 49.0764 49.1172 49.1559 49.3231 49.4059 49.4753 50.0318 50.1966 51.6462 52.0737 52.7122 53.1968 53.9681 54.1464 54.7703 55.3682 66.5458 66.9370 68.5440 69.2553 69.6322 69.8814 69.9841 73.4467 73.6077 74.2031 74.9321 75.3083 76.1308 77.8937 688.1034 688.5452 689.2143 693.8647 694.5236 694.9166 696.3708 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.887104 0.450990 0.419242 0.474545 -0.898115 0.449553 -0.871694 0.420705 0.441529 0.440343 -0.894228 0.427789 -0.862967 0.431764 0.452982 -0.874517 0.423911 0.451365 -0.885058 0.469823 0.419142 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8871 0.5490 0.5808 0.5255 8.8981 0.5504 8.8717 0.5793 0.5585 0.5597 8.8942 0.5722 8.8630 0.5682 0.5470 8.8745 0.5761 0.5486 8.8851 0.5302 0.5809 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8871 0.4510 0.4192 0.4745 -0.8981 0.4496 -0.8717 0.4207 0.4415 0.4403 -0.8942 0.4278 -0.8630 0.4318 0.4530 -0.8745 0.4239 0.4514 -0.8851 0.4698 0.4191 1.6343 0.8222 0.8055 0.8012 1.6585 0.8194 1.6556 0.8190 0.8219 0.8263 1.6634 0.7988 1.6797 0.8042 0.8115 1.6506 0.8019 0.8163 1.6499 0.8059 0.8049 1.6343 0.8222 0.8055 0.8012 1.6585 0.8194 1.6556 0.8190 0.8219 0.8263 1.6634 0.7988 1.6797 0.8042 0.8115 1.6506 0.8019 0.8163 1.6499 0.8059 0.8049 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6625 0.8041 0.1032 0.1582 0.5919 0.2062 0.6917 0.7184 0.2000 0.1326 0.7822 0.7067 0.1198 0.7954 0.1069 0.1312 0.7822 0.7046 0.8006 0.6794 0.6059 0.8033 0 1 0 2 0 8 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007193264 -533.914146703261 1.67922 -0.05680 1.62242 -0.38695 0.08446 -0.30248 -0.01193 0.00625 -0.00567 1.65039 4.19495 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 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2479,-1.9045,.6999;-.3294,-2.0053,.3675;-1.4779,-2.7371,1.1122;1.6347,1.0939,.7682;-1.622,.799,1.3953;-1.8805,.9258,.4615;-2.0442,.4044,-1.3218;-2.1702,-.5212,-1.0956;-1.5187,-.1663,1.4379;-1.1433,.4417,-1.6872;2.1459,.5958,.0612;3.0432,.9324,.0732;1.2584,-2.0492,-.3278;1.1121,-1.9014,-1.2667;1.7045,-1.2354,-.0378;.6292,.3787,-2.2206;.8257,1.0092,-2.9142;1.1955,.6131,-1.4599;.7151,1.8623,1.7879;-.214,1.5094,1.6551;.9033,1.7588,2.7219; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 389.7588683069 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 2.811e-02 Time for diagonalization 0.005 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 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2479,-1.9045,.6999;-.3294,-2.0053,.3675;-1.4779,-2.7371,1.1122;1.6347,1.0939,.7682;-1.622,.799,1.3953;-1.8805,.9258,.4615;-2.0442,.4044,-1.3218;-2.1702,-.5212,-1.0956;-1.5187,-.1663,1.4379;-1.1433,.4417,-1.6872;2.1459,.5958,.0612;3.0432,.9324,.0732;1.2584,-2.0492,-.3278;1.1121,-1.9014,-1.2667;1.7045,-1.2354,-.0378;.6292,.3787,-2.2206;.8257,1.0092,-2.9142;1.1955,.6131,-1.4599;.7151,1.8623,1.7879;-.214,1.5094,1.6551;.9033,1.7588,2.7219; -533.96385869 389.75886831 -923.72272700 -1512.78991522 589.06718822 -1064.74591853 530.78205984 2.00599455 35.000045471669 35.000045471669 70.000090943338 -35.081116770039 -3.124292735312 -38.205409505351 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5968 -530.3791 -530.2547 -530.0277 -529.9635 -529.5192 -529.4970 -30.7570 -30.3292 -30.3210 -30.0532 -29.8000 -29.5581 -29.2366 -16.7222 -16.4262 -16.0457 -16.0268 -15.9569 -15.4192 -15.2025 -13.4461 -13.0078 -12.7389 -11.9692 -11.8666 -11.5928 -11.0179 -10.4882 -10.1826 -10.0384 -9.9465 -9.8859 -9.4446 -9.2293 2.5443 3.6750 3.8909 4.3730 4.9854 5.4195 6.4850 7.3078 7.4910 8.4134 8.7830 9.3829 9.4960 10.4479 22.0681 22.6000 22.7827 23.1724 23.8678 24.0610 24.4179 24.8144 25.2643 25.5726 25.9716 26.5813 26.8090 27.0395 27.3519 27.8544 27.9995 28.8205 29.3127 29.5730 29.9900 30.7402 31.4631 31.8582 32.3233 32.9207 33.2590 33.5339 33.9218 34.5397 34.6442 35.0301 36.4824 37.5623 38.3205 46.7648 47.5875 47.6718 48.1735 48.2091 48.3512 48.5449 48.6047 48.6649 48.7405 48.7846 48.9162 49.0654 49.1067 49.1563 49.3230 49.4001 49.4585 50.0383 50.1739 51.6628 52.0499 52.6905 53.1937 53.9742 54.1546 54.7747 55.3626 66.5354 66.9920 68.5739 69.2517 69.6448 69.8798 69.9862 73.4578 73.6387 74.2357 74.9042 75.2894 76.1619 77.9180 688.1216 688.5373 689.2180 693.8250 694.5063 694.9399 696.3922 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.886725 0.450933 0.419602 0.474579 -0.898980 0.449348 -0.870843 0.420457 0.442211 0.440268 -0.894411 0.427812 -0.863093 0.431773 0.452643 -0.874728 0.423866 0.451375 -0.885206 0.469991 0.419127 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8867 0.5491 0.5804 0.5254 8.8990 0.5507 8.8708 0.5795 0.5578 0.5597 8.8944 0.5722 8.8631 0.5682 0.5474 8.8747 0.5761 0.5486 8.8852 0.5300 0.5809 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8867 0.4509 0.4196 0.4746 -0.8990 0.4493 -0.8708 0.4205 0.4422 0.4403 -0.8944 0.4278 -0.8631 0.4318 0.4526 -0.8747 0.4239 0.4514 -0.8852 0.4700 0.4191 1.6349 0.8223 0.8052 0.8012 1.6576 0.8194 1.6559 0.8184 0.8219 0.8263 1.6632 0.7988 1.6795 0.8044 0.8117 1.6506 0.8019 0.8164 1.6498 0.8057 0.8050 1.6349 0.8223 0.8052 0.8012 1.6576 0.8194 1.6559 0.8184 0.8219 0.8263 1.6632 0.7988 1.6795 0.8044 0.8117 1.6506 0.8019 0.8164 1.6498 0.8057 0.8050 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6630 0.8038 0.1058 0.1579 0.5915 0.2065 0.6930 0.7157 0.2002 0.1312 0.7838 0.7074 0.1192 0.7954 0.1066 0.1316 0.7817 0.7052 0.8006 0.6790 0.6055 0.8033 0 1 0 2 0 8 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007191585 -533.914166371194 1.67793 -0.06153 1.61640 -0.37894 0.07963 -0.29931 -0.01020 0.00661 -0.00360 1.64389 4.17843 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 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2435,-1.903,.7043;-.3257,-2.0041,.3708;-1.463,-2.7255,1.1444;1.6346,1.0916,.7714;-1.6175,.7834,1.3946;-1.8826,.9294,.4659;-2.0556,.4274,-1.3322;-2.1987,-.501,-1.1257;-1.5079,-.1834,1.4166;-1.1522,.4556,-1.692;2.1478,.6017,.0598;3.0423,.9461,.0695;1.2631,-2.0475,-.3265;1.1115,-1.8922,-1.2634;1.7115,-1.2358,-.0344;.6245,.3705,-2.2132;.8357,.9842,-2.918;1.1948,.6073,-1.4559;.7129,1.8544,1.7916;-.2148,1.4969,1.6575;.9024,1.7479,2.7249; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 389.7349787952 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 2.805e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2435,-1.903,.7043;-.3257,-2.0041,.3708;-1.463,-2.7255,1.1444;1.6346,1.0916,.7714;-1.6175,.7834,1.3946;-1.8826,.9294,.4659;-2.0556,.4274,-1.3322;-2.1987,-.501,-1.1257;-1.5079,-.1834,1.4166;-1.1522,.4556,-1.692;2.1478,.6017,.0598;3.0423,.9461,.0695;1.2631,-2.0475,-.3265;1.1115,-1.8922,-1.2634;1.7115,-1.2358,-.0344;.6245,.3705,-2.2132;.8357,.9842,-2.918;1.1948,.6073,-1.4559;.7129,1.8544,1.7916;-.2148,1.4969,1.6575;.9024,1.7479,2.7249; -533.96383402 389.73497880 -923.69881282 -1512.75281478 589.05400196 -1064.74088998 530.77705596 2.00600399 35.000044081762 35.000044081762 70.000088163524 -35.080463242122 -3.124285520238 -38.204748762360 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5889 -530.3837 -530.2525 -530.0158 -529.9770 -529.5072 -529.5008 -30.7507 -30.3260 -30.3182 -30.0448 -29.7989 -29.5523 -29.2233 -16.7174 -16.4223 -16.0433 -16.0207 -15.9466 -15.4165 -15.1989 -13.4401 -13.0092 -12.7455 -11.9671 -11.8592 -11.5855 -11.0087 -10.4796 -10.1883 -10.0355 -9.9381 -9.8889 -9.4316 -9.2309 2.5458 3.6723 3.8927 4.3762 4.9908 5.3677 6.4931 7.3081 7.4974 8.4294 8.7726 9.3974 9.5121 10.4679 22.0648 22.6132 22.7849 23.1654 23.8709 24.0332 24.3866 24.8024 25.2584 25.5582 25.9912 26.5614 26.7976 27.0349 27.3657 27.8206 27.9999 28.8628 29.3153 29.5764 30.0031 30.7272 31.4838 31.8523 32.3209 32.9438 33.2245 33.5605 33.8874 34.5500 34.6517 35.0420 36.4755 37.5011 38.3350 46.7660 47.5832 47.6931 48.1789 48.2143 48.3559 48.5484 48.6104 48.6674 48.7401 48.7989 48.9224 49.0557 49.0976 49.1687 49.3259 49.4064 49.4542 50.0579 50.1301 51.6812 52.0376 52.6448 53.1965 53.9725 54.1719 54.7916 55.3638 66.4873 67.0891 68.6063 69.2484 69.6503 69.8506 69.9756 73.4356 73.6384 74.2922 74.8722 75.2909 76.1940 77.9524 688.1453 688.5085 689.2242 693.7947 694.5018 694.9983 696.4414 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.885906 0.451114 0.419735 0.474476 -0.900392 0.448912 -0.869548 0.419806 0.443087 0.440590 -0.894650 0.427723 -0.862898 0.431865 0.452092 -0.875129 0.423725 0.451741 -0.885290 0.470022 0.418927 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8859 0.5489 0.5803 0.5255 8.9004 0.5511 8.8695 0.5802 0.5569 0.5594 8.8946 0.5723 8.8629 0.5681 0.5479 8.8751 0.5763 0.5483 8.8853 0.5300 0.5811 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8859 0.4511 0.4197 0.4745 -0.9004 0.4489 -0.8695 0.4198 0.4431 0.4406 -0.8946 0.4277 -0.8629 0.4319 0.4521 -0.8751 0.4237 0.4517 -0.8853 0.4700 0.4189 1.6361 0.8221 0.8051 0.8013 1.6563 0.8193 1.6560 0.8174 0.8224 0.8258 1.6627 0.7989 1.6799 0.8049 0.8121 1.6505 0.8020 0.8162 1.6497 0.8056 0.8051 1.6361 0.8221 0.8051 0.8013 1.6563 0.8193 1.6560 0.8174 0.8224 0.8258 1.6627 0.7989 1.6799 0.8049 0.8121 1.6505 0.8020 0.8162 1.6497 0.8056 0.8051 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6628 0.8037 0.1112 0.1580 0.5909 0.2072 0.6954 0.7105 0.2012 0.1285 0.7870 0.7076 0.1185 0.7955 0.1059 0.1324 0.7808 0.7063 0.8007 0.6780 0.6044 0.8034 0 1 0 2 0 8 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007188031 -533.914186027244 1.68538 -0.06810 1.61728 -0.38030 0.07302 -0.30728 -0.02084 0.00587 -0.01497 1.64628 4.18452 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 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2419,-1.9041,.7044;-.3243,-2.0046,.3701;-1.462,-2.7274,1.1409;1.6357,1.0952,.7705;-1.6202,.7886,1.3945;-1.8826,.9287,.4644;-2.0556,.4248,-1.3312;-2.1983,-.5033,-1.1243;-1.5112,-.1774,1.4217;-1.1524,.4541,-1.6913;2.1477,.6,.0617;3.0423,.9439,.0688;1.263,-2.049,-.3273;1.1123,-1.8954,-1.2646;1.7111,-1.2365,-.0364;.6241,.3727,-2.2128;.8372,.9843,-2.9188;1.1941,.61,-1.4557;.7136,1.8543,1.7924;-.2151,1.5001,1.6573;.9019,1.7453,2.7258; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 389.6571430967 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 2.805e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2419,-1.9041,.7044;-.3243,-2.0046,.3701;-1.462,-2.7274,1.1409;1.6357,1.0952,.7705;-1.6202,.7886,1.3945;-1.8826,.9287,.4644;-2.0556,.4248,-1.3312;-2.1983,-.5033,-1.1243;-1.5112,-.1774,1.4217;-1.1524,.4541,-1.6913;2.1477,.6,.0617;3.0423,.9439,.0688;1.263,-2.049,-.3273;1.1123,-1.8954,-1.2646;1.7111,-1.2365,-.0364;.6241,.3727,-2.2128;.8372,.9843,-2.9188;1.1941,.61,-1.4557;.7136,1.8543,1.7924;-.2151,1.5001,1.6573;.9019,1.7453,2.7258; -533.96377023 389.65714310 -923.62091333 -1512.59775538 588.97684205 -1064.74521437 530.78144413 2.00599555 35.000043044647 35.000043044647 70.000086089294 -35.080988399421 -3.124256742994 -38.205245142415 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5876 -530.3859 -530.2508 -530.0206 -529.9608 -529.5093 -529.5054 -30.7517 -30.3261 -30.3195 -30.0455 -29.7945 -29.5558 -29.2306 -16.7162 -16.4241 -16.0384 -16.0177 -15.9481 -15.4218 -15.1993 -13.4418 -13.0048 -12.7462 -11.9642 -11.8621 -11.5853 -11.0107 -10.4814 -10.1913 -10.0321 -9.9392 -9.8793 -9.4348 -9.2343 2.5469 3.6777 3.8940 4.3759 4.9884 5.3743 6.4906 7.3099 7.4917 8.4270 8.7761 9.3955 9.5128 10.4640 22.0628 22.6104 22.7863 23.1741 23.8748 24.0354 24.3883 24.8068 25.2631 25.5629 25.9910 26.5559 26.8008 27.0368 27.3675 27.8258 28.0044 28.8577 29.3182 29.5789 30.0053 30.7347 31.4682 31.8474 32.3257 32.9426 33.2153 33.5561 33.8973 34.5422 34.6469 35.0304 36.4727 37.4981 38.3369 46.7664 47.5829 47.6863 48.1766 48.2139 48.3568 48.5478 48.6091 48.6660 48.7420 48.7953 48.9241 49.0645 49.1014 49.1673 49.3261 49.4028 49.4508 50.0491 50.1310 51.6776 52.0482 52.6546 53.1994 53.9771 54.1675 54.7948 55.3611 66.5052 67.0732 68.5919 69.2473 69.6601 69.8721 69.9912 73.4341 73.6259 74.2862 74.8920 75.3010 76.1852 77.9604 688.1414 688.5215 689.2115 693.8016 694.5039 694.9834 696.4259 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.886346 0.451008 0.419538 0.474645 -0.899954 0.449035 -0.869639 0.419961 0.442783 0.440777 -0.894564 0.427576 -0.862839 0.431712 0.452280 -0.874984 0.423711 0.451558 -0.885363 0.470040 0.419066 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8863 0.5490 0.5805 0.5254 8.9000 0.5510 8.8696 0.5800 0.5572 0.5592 8.8946 0.5724 8.8628 0.5683 0.5477 8.8750 0.5763 0.5484 8.8854 0.5300 0.5809 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8863 0.4510 0.4195 0.4746 -0.9000 0.4490 -0.8696 0.4200 0.4428 0.4408 -0.8946 0.4276 -0.8628 0.4317 0.4523 -0.8750 0.4237 0.4516 -0.8854 0.4700 0.4191 1.6350 0.8223 0.8053 0.8010 1.6567 0.8193 1.6561 0.8174 0.8223 0.8256 1.6628 0.7990 1.6799 0.8049 0.8119 1.6505 0.8020 0.8164 1.6495 0.8056 0.8050 1.6350 0.8223 0.8053 0.8010 1.6567 0.8193 1.6561 0.8174 0.8223 0.8256 1.6628 0.7990 1.6799 0.8049 0.8119 1.6505 0.8020 0.8164 1.6495 0.8056 0.8050 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6630 0.8039 0.1098 0.1580 0.5911 0.2068 0.6949 0.7120 0.2009 0.1291 0.7868 0.7075 0.1184 0.7956 0.1059 0.1322 0.7811 0.7061 0.8007 0.6783 0.6048 0.8033 0 1 0 2 0 8 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007184120 -533.914190932452 1.68779 -0.06755 1.62024 -0.38101 0.07619 -0.30482 -0.02925 0.00658 -0.02267 1.64882 4.19096 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 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2419,-1.9041,.7044;-.3243,-2.0046,.3701;-1.462,-2.7274,1.1409;1.6357,1.0952,.7705;-1.6202,.7886,1.3945;-1.8826,.9287,.4644;-2.0556,.4248,-1.3312;-2.1983,-.5033,-1.1243;-1.5112,-.1774,1.4217;-1.1524,.4541,-1.6913;2.1477,.6,.0617;3.0423,.9439,.0688;1.263,-2.049,-.3273;1.1123,-1.8954,-1.2646;1.7111,-1.2365,-.0364;.6241,.3727,-2.2128;.8372,.9843,-2.9188;1.1941,.61,-1.4557;.7136,1.8543,1.7924;-.2151,1.5001,1.6573;.9019,1.7453,2.7258; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 389.6571430967 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 2.805e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.2419,-1.9041,.7044;-.3243,-2.0046,.3701;-1.462,-2.7274,1.1409;1.6357,1.0952,.7705;-1.6202,.7886,1.3945;-1.8826,.9287,.4644;-2.0556,.4248,-1.3312;-2.1983,-.5033,-1.1243;-1.5112,-.1774,1.4217;-1.1524,.4541,-1.6913;2.1477,.6,.0617;3.0423,.9439,.0688;1.263,-2.049,-.3273;1.1123,-1.8954,-1.2646;1.7111,-1.2365,-.0364;.6241,.3727,-2.2128;.8372,.9843,-2.9188;1.1941,.61,-1.4557;.7136,1.8543,1.7924;-.2151,1.5001,1.6573;.9019,1.7453,2.7258; -533.96375512 389.65714310 -923.62089822 -1512.59692631 588.97602809 -1064.74423623 530.78048111 2.00599735 35.000043045555 35.000043045555 70.000086091110 -35.080960719847 -3.124255741801 -38.205216461648 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5895 -530.3850 -530.2515 -530.0171 -529.9597 -529.5068 -529.5025 -30.7519 -30.3260 -30.3194 -30.0449 -29.7942 -29.5550 -29.2297 -16.7165 -16.4239 -16.0386 -16.0174 -15.9475 -15.4212 -15.1985 -13.4419 -13.0045 -12.7459 -11.9638 -11.8620 -11.5846 -11.0101 -10.4820 -10.1909 -10.0324 -9.9383 -9.8789 -9.4338 -9.2334 2.5469 3.6778 3.8942 4.3760 4.9884 5.3745 6.4909 7.3097 7.4918 8.4272 8.7762 9.3956 9.5130 10.4644 22.0629 22.6106 22.7862 23.1743 23.8750 24.0355 24.3885 24.8069 25.2635 25.5631 25.9911 26.5564 26.8012 27.0368 27.3677 27.8260 28.0049 28.8581 29.3185 29.5789 30.0054 30.7347 31.4686 31.8477 32.3258 32.9432 33.2153 33.5567 33.8976 34.5426 34.6470 35.0306 36.4732 37.4983 38.3373 46.7663 47.5833 47.6865 48.1766 48.2136 48.3571 48.5482 48.6090 48.6661 48.7423 48.7955 48.9247 49.0648 49.1017 49.1677 49.3263 49.4036 49.4514 50.0498 50.1315 51.6779 52.0487 52.6549 53.1994 53.9774 54.1674 54.7951 55.3616 66.5049 67.0738 68.5920 69.2479 69.6606 69.8725 69.9910 73.4339 73.6261 74.2867 74.8924 75.3013 76.1855 77.9607 688.1416 688.5220 689.2135 693.8029 694.5046 694.9839 696.4280 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.886332 0.451001 0.419532 0.474646 -0.899919 0.449017 -0.869608 0.419948 0.442767 0.440763 -0.894593 0.427588 -0.862847 0.431717 0.452282 -0.874971 0.423706 0.451555 -0.885316 0.470021 0.419045 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8863 0.5490 0.5805 0.5254 8.8999 0.5510 8.8696 0.5801 0.5572 0.5592 8.8946 0.5724 8.8628 0.5683 0.5477 8.8750 0.5763 0.5484 8.8853 0.5300 0.5810 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8863 0.4510 0.4195 0.4746 -0.8999 0.4490 -0.8696 0.4199 0.4428 0.4408 -0.8946 0.4276 -0.8628 0.4317 0.4523 -0.8750 0.4237 0.4516 -0.8853 0.4700 0.4190 1.6351 0.8223 0.8053 0.8010 1.6567 0.8194 1.6562 0.8174 0.8224 0.8257 1.6627 0.7990 1.6799 0.8049 0.8119 1.6505 0.8020 0.8164 1.6496 0.8057 0.8050 1.6351 0.8223 0.8053 0.8010 1.6567 0.8194 1.6562 0.8174 0.8224 0.8257 1.6627 0.7990 1.6799 0.8049 0.8119 1.6505 0.8020 0.8164 1.6496 0.8057 0.8050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6630 0.8039 0.1098 0.1580 0.5911 0.2068 0.6949 0.7121 0.2009 0.1291 0.7868 0.7075 0.1184 0.7956 0.1059 0.1322 0.7811 0.7061 0.8008 0.6783 0.6048 0.8033 0 1 0 2 0 8 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.007184120 -533.914175820188 1.68779 -0.06759 1.62020 -0.38101 0.07626 -0.30476 -0.02925 0.00657 -0.02268 1.64877 4.19083