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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0204,-.3892,-1.3099;-.8735,.4395,1.8203;-1.6519,-.4947,-2.0213;-.3739,1.074,-1.1215;.1281,-1.3457,-1.327;1.5915,.8931,-.1553;-1.9142,-.8755,1.0065;-1.3795,-1.6427,1.22;-.1986,1.069,2.1378;.6257,.7284,1.7635;-1.637,-.6667,.0424;1.7602,-.612,-.0343;.9854,-1.9111,-1.2679;1.531,-1.5671,-1.9772;.1007,1.913,-.8444;-.1754,2.018,.074;2.0881,.2208,.3455; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.4478959165 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 2.839e-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 -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0204,-.3892,-1.3099;-.8735,.4395,1.8203;-1.6519,-.4947,-2.0213;-.3739,1.074,-1.1215;.1281,-1.3457,-1.327;1.5915,.8931,-.1553;-1.9142,-.8755,1.0065;-1.3795,-1.6427,1.22;-.1986,1.069,2.1378;.6257,.7284,1.7635;-1.637,-.6667,.0424;1.7602,-.612,-.0343;.9854,-1.9111,-1.2679;1.531,-1.5671,-1.9772;.1007,1.913,-.8444;-.1754,2.018,.074;2.0881,.2208,.3455; -457.11825910 292.44789592 -749.56615502 -1223.92387109 474.35771608 -911.61885147 454.50059237 2.00575944 29.999976254710 29.999976254710 59.999952509420 -30.016063507074 -2.679774708490 -32.695838215565 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.1852 -525.1561 -525.1365 -524.9836 -524.8707 -524.2154 -25.4292 -25.1556 -25.0377 -24.7789 -24.7380 -23.1238 -11.1816 -11.0687 -10.9735 -10.7184 -10.6806 -8.5843 -7.7362 -7.6074 -7.5748 -7.2600 -6.5385 -5.2112 -5.0932 -5.0403 -4.9424 -4.7761 -4.0893 -4.0741 7.2000 8.5106 8.9613 9.1413 10.6930 11.3294 12.7278 12.9199 13.6581 14.8700 15.1062 27.1110 27.3255 27.7578 28.0593 28.5432 29.1373 30.2089 30.5932 30.7082 31.2718 31.4781 32.1121 32.3502 32.5974 32.9215 33.2810 33.5548 35.1115 35.3490 36.8821 37.2140 37.4117 37.9544 38.4170 39.3888 39.7366 42.2841 43.3415 43.7054 51.5724 52.6564 53.1037 53.1812 53.3886 53.4127 53.6583 53.8038 53.8562 53.9808 54.3650 54.5752 54.6818 54.7895 54.8924 55.1429 55.1981 55.3127 55.4948 56.4434 57.3778 58.0541 59.6390 60.1291 60.5039 72.3931 72.5994 73.7710 74.2134 74.4678 76.1020 78.4138 78.8365 81.2282 82.7310 83.1797 691.0463 694.8863 698.0683 699.1625 699.5114 702.4897 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.937644 0.423550 0.358464 0.436619 0.439974 0.414597 -0.900349 0.382594 -0.919176 0.405671 0.445556 0.414652 -0.902116 0.374700 -0.919837 0.399384 -0.916640 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9376 0.5764 0.6415 0.5634 0.5600 0.5854 8.9003 0.6174 8.9192 0.5943 0.5544 0.5853 8.9021 0.6253 8.9198 0.6006 8.9166 8.0000 1.0000 1.0000 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 8.0000 -0.9376 0.4236 0.3585 0.4366 0.4400 0.4146 -0.9003 0.3826 -0.9192 0.4057 0.4456 0.4147 -0.9021 0.3747 -0.9198 0.3994 -0.9166 1.6089 0.8497 0.8449 0.8432 0.8357 0.8557 1.5937 0.8315 1.5715 0.8555 0.8308 0.8551 1.5803 0.8377 1.5916 0.8498 1.5874 1.6089 0.8497 0.8449 0.8432 0.8357 0.8557 1.5937 0.8315 1.5715 0.8555 0.8308 0.8551 1.5803 0.8377 1.5916 0.8498 1.5874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8318 0.2109 0.2549 0.2483 0.1444 0.7074 0.6308 0.5758 0.1408 0.7154 0.8297 0.5800 0.7512 0.1030 0.1331 0.7248 0.8341 0.7747 0 2 0 3 0 4 0 10 1 6 1 8 3 14 4 12 5 14 5 16 6 7 6 10 8 9 9 16 11 12 11 16 12 13 14 15 -0.006045100 -457.076314704026 -0.44547 0.25691 -0.18857 -1.02966 0.27841 -0.75126 -1.54610 0.58584 -0.96026 1.23371 3.13585 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0207,-.3936,-1.3084;-.8761,.4425,1.8155;-1.6528,-.4981,-2.0195;-.3729,1.0706,-1.1204;.1297,-1.348,-1.3278;1.5942,.8913,-.1603;-1.9198,-.8794,1.0076;-1.377,-1.6427,1.2134;-.1994,1.0676,2.1385;.6247,.7246,1.7663;-1.6335,-.6449,.0517;1.7613,-.6131,-.0317;.9884,-1.9108,-1.2703;1.532,-1.5643,-1.9794;.0994,1.9111,-.8434;-.1797,2.0173,.0738;2.0886,.2213,.3455; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.3722042906 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 2.842e-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 0.035 sec Total time needed 0.040 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0207,-.3936,-1.3084;-.8761,.4425,1.8155;-1.6528,-.4981,-2.0195;-.3729,1.0706,-1.1204;.1297,-1.348,-1.3278;1.5942,.8913,-.1603;-1.9198,-.8794,1.0076;-1.377,-1.6427,1.2134;-.1994,1.0676,2.1385;.6247,.7246,1.7663;-1.6335,-.6449,.0517;1.7613,-.6131,-.0317;.9884,-1.9108,-1.2703;1.532,-1.5643,-1.9794;.0994,1.9111,-.8434;-.1797,2.0173,.0738;2.0886,.2213,.3455; -457.11817439 292.37220429 -749.49037869 -1223.75957340 474.26919471 -911.61733257 454.49915817 2.00576242 29.999977699732 29.999977699732 59.999955399465 -30.015924031502 -2.679711267041 -32.695635298543 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.1845 -525.1649 -525.1336 -525.0011 -524.8833 -524.2128 -25.4352 -25.1582 -25.0436 -24.7899 -24.7485 -23.1210 -11.1835 -11.0772 -10.9758 -10.7286 -10.6931 -8.5931 -7.7334 -7.6146 -7.5756 -7.2748 -6.5396 -5.2242 -5.0978 -5.0417 -4.9540 -4.7865 -4.0853 -4.0720 7.1926 8.5121 8.9649 9.1365 10.6713 11.3086 12.7083 12.8948 13.6531 14.8714 15.1007 27.0999 27.3051 27.7584 28.0504 28.5317 29.1400 30.2153 30.6034 30.7143 31.2635 31.4741 32.1047 32.3487 32.5919 32.8728 33.2659 33.5422 35.1022 35.3512 36.9299 37.2033 37.4131 37.9674 38.4007 39.3785 39.7627 42.2841 43.3327 43.6610 51.5754 52.6493 53.0958 53.1699 53.3801 53.4040 53.6613 53.7963 53.8484 53.9734 54.3529 54.5734 54.6761 54.7841 54.8768 55.1390 55.1821 55.3018 55.4804 56.4378 57.3716 58.0472 59.6214 60.0963 60.5103 72.3458 72.5694 73.7652 74.1678 74.4682 76.0709 78.3861 78.7797 81.2139 82.6681 83.2499 691.0394 694.8685 698.0433 699.1439 699.4881 702.4606 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.938191 0.422889 0.358749 0.436292 0.440033 0.414749 -0.900856 0.383016 -0.918645 0.405909 0.445756 0.414624 -0.902116 0.374697 -0.919713 0.399240 -0.916433 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9382 0.5771 0.6413 0.5637 0.5600 0.5853 8.9009 0.6170 8.9186 0.5941 0.5542 0.5854 8.9021 0.6253 8.9197 0.6008 8.9164 8.0000 1.0000 1.0000 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 8.0000 -0.9382 0.4229 0.3587 0.4363 0.4400 0.4147 -0.9009 0.3830 -0.9186 0.4059 0.4458 0.4146 -0.9021 0.3747 -0.9197 0.3992 -0.9164 1.6084 0.8504 0.8449 0.8436 0.8358 0.8555 1.5937 0.8315 1.5719 0.8552 0.8309 0.8550 1.5803 0.8377 1.5914 0.8499 1.5877 1.6084 0.8504 0.8449 0.8436 0.8358 0.8555 1.5937 0.8315 1.5719 0.8552 0.8309 0.8550 1.5803 0.8377 1.5914 0.8499 1.5877 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8316 0.2112 0.2548 0.2475 0.1445 0.7077 0.6307 0.5761 0.1403 0.7157 0.8294 0.5800 0.7513 0.1027 0.1328 0.7251 0.8341 0.7750 0 2 0 3 0 4 0 10 1 6 1 8 3 14 4 12 5 14 5 16 6 7 6 10 8 9 9 16 11 12 11 16 12 13 14 15 -0.006047238 -457.076269465674 -0.43425 0.25775 -0.17649 -1.00360 0.27378 -0.72981 -1.55097 0.58752 -0.96345 1.22148 3.10475 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0205,-.3922,-1.3087;-.8751,.4413,1.8187;-1.6523,-.4967,-2.0201;-.3729,1.0715,-1.1206;.1295,-1.3476,-1.3278;1.5939,.8913,-.159;-1.918,-.8764,1.0074;-1.3807,-1.6422,1.2177;-.1992,1.07,2.1362;.6252,.7254,1.7661;-1.6352,-.6557,.0477;1.7618,-.6131,-.0324;.9882,-1.9105,-1.2707;1.5318,-1.5636,-1.9797;.0995,1.9117,-.8433;-.1786,2.0169,.0743;2.089,.2209,.3455; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.4077900150 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 2.840e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0205,-.3922,-1.3087;-.8751,.4413,1.8187;-1.6523,-.4967,-2.0201;-.3729,1.0715,-1.1206;.1295,-1.3476,-1.3278;1.5939,.8913,-.159;-1.918,-.8764,1.0074;-1.3807,-1.6422,1.2177;-.1992,1.07,2.1362;.6252,.7254,1.7661;-1.6352,-.6557,.0477;1.7618,-.6131,-.0324;.9882,-1.9105,-1.2707;1.5318,-1.5636,-1.9797;.0995,1.9117,-.8433;-.1786,2.0169,.0743;2.089,.2209,.3455; -457.11823508 292.40779002 -749.52602510 -1223.83958407 474.31355897 -911.61946037 454.50122529 2.00575798 29.999976473889 29.999976473889 59.999952947779 -30.016211843337 -2.679755144039 -32.695966987376 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.1837 -525.1597 -525.1334 -524.9936 -524.8697 -524.2120 -25.4319 -25.1591 -25.0411 -24.7855 -24.7392 -23.1195 -11.1822 -11.0720 -10.9765 -10.7246 -10.6824 -8.5869 -7.7352 -7.6083 -7.5736 -7.2687 -6.5372 -5.2182 -5.0957 -5.0425 -4.9468 -4.7761 -4.0836 -4.0717 7.1986 8.5108 8.9664 9.1443 10.6854 11.3144 12.7159 12.9090 13.6552 14.8749 15.1088 27.1081 27.3186 27.7607 28.0553 28.5385 29.1365 30.2161 30.5971 30.7145 31.2740 31.4754 32.1090 32.3512 32.5946 32.9002 33.2716 33.5485 35.1108 35.3512 36.9138 37.2117 37.4135 37.9581 38.4165 39.3822 39.7527 42.2813 43.3365 43.6732 51.5751 52.6550 53.0983 53.1755 53.3833 53.4122 53.6600 53.7998 53.8508 53.9799 54.3597 54.5748 54.6801 54.7889 54.8842 55.1418 55.1983 55.3057 55.4807 56.4408 57.3759 58.0531 59.6298 60.1110 60.5099 72.3582 72.5853 73.7764 74.1983 74.4681 76.0888 78.3966 78.7974 81.2296 82.7196 83.2250 691.0436 694.8782 698.0463 699.1556 699.5076 702.4786 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.938020 0.423227 0.358572 0.436370 0.439997 0.414710 -0.900604 0.382722 -0.918709 0.405851 0.445742 0.414615 -0.902154 0.374737 -0.920040 0.399491 -0.916509 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9380 0.5768 0.6414 0.5636 0.5600 0.5853 8.9006 0.6173 8.9187 0.5941 0.5543 0.5854 8.9022 0.6253 8.9200 0.6005 8.9165 8.0000 1.0000 1.0000 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 8.0000 -0.9380 0.4232 0.3586 0.4364 0.4400 0.4147 -0.9006 0.3827 -0.9187 0.4059 0.4457 0.4146 -0.9022 0.3747 -0.9200 0.3995 -0.9165 1.6085 0.8500 0.8449 0.8435 0.8358 0.8556 1.5937 0.8315 1.5721 0.8552 0.8308 0.8550 1.5803 0.8377 1.5912 0.8498 1.5876 1.6085 0.8500 0.8449 0.8435 0.8358 0.8556 1.5937 0.8315 1.5721 0.8552 0.8308 0.8550 1.5803 0.8377 1.5912 0.8498 1.5876 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8318 0.2110 0.2548 0.2479 0.1444 0.7076 0.6309 0.5762 0.1404 0.7157 0.8296 0.5799 0.7514 0.1026 0.1328 0.7251 0.8340 0.7746 0 2 0 3 0 4 0 10 1 6 1 8 3 14 4 12 5 14 5 16 6 7 6 10 8 9 9 16 11 12 11 16 12 13 14 15 -0.006045377 -457.076312027525 -0.44012 0.25775 -0.18237 -1.02144 0.27709 -0.74435 -1.54320 0.58743 -0.95577 1.22508 3.11390 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0205,-.3922,-1.3082;-.8761,.446,1.8156;-1.6522,-.4964,-2.0196;-.3757,1.0722,-1.1207;.1304,-1.3476,-1.329;1.5921,.892,-.152;-1.9168,-.8731,1.0082;-1.3854,-1.642,1.2227;-.1977,1.0643,2.1479;.6239,.7316,1.7609;-1.6382,-.6667,.0442;1.7628,-.613,-.0355;.9888,-1.9108,-1.2732;1.5329,-1.5616,-1.9808;.1005,1.9112,-.8468;-.1736,2.0183,.0719;2.0914,.2191,.3451; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.2392607336 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 2.839e-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 0.013 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0205,-.3922,-1.3082;-.8761,.446,1.8156;-1.6522,-.4964,-2.0196;-.3757,1.0722,-1.1207;.1304,-1.3476,-1.329;1.5921,.892,-.152;-1.9168,-.8731,1.0082;-1.3854,-1.642,1.2227;-.1977,1.0643,2.1479;.6239,.7316,1.7609;-1.6382,-.6667,.0442;1.7628,-.613,-.0355;.9888,-1.9108,-1.2732;1.5329,-1.5616,-1.9808;.1005,1.9112,-.8468;-.1736,2.0183,.0719;2.0914,.2191,.3451; -457.11809534 292.23926073 -749.35735608 -1223.48882702 474.13147095 -911.62054646 454.50245111 2.00575496 29.999979192209 29.999979192209 59.999958384418 -30.016173620313 -2.679657927915 -32.695831548228 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.1890 -525.1682 -525.1357 -524.9879 -524.8980 -524.2208 -25.4372 -25.1610 -25.0454 -24.7880 -24.7588 -23.1293 -11.1848 -11.0783 -10.9783 -10.7241 -10.6987 -8.5911 -7.7409 -7.6198 -7.5860 -7.2572 -6.5511 -5.2175 -5.0968 -5.0392 -4.9572 -4.7984 -4.0966 -4.0786 7.1934 8.5057 8.9595 9.1106 10.6657 11.3332 12.7063 12.9091 13.6563 14.8575 15.1086 27.1128 27.3250 27.7449 28.0636 28.5278 29.1465 30.2150 30.5902 30.7087 31.2487 31.4921 32.1057 32.3255 32.5794 32.9004 33.2648 33.5366 35.0732 35.3437 36.8492 37.2071 37.4006 37.9414 38.4143 39.3718 39.7220 42.2795 43.3477 43.7166 51.5584 52.6461 53.0975 53.1758 53.3788 53.3943 53.6512 53.7950 53.8608 53.9665 54.3496 54.5721 54.6699 54.7736 54.8945 55.1335 55.1913 55.3096 55.5069 56.4424 57.3767 58.0501 59.6251 60.1110 60.4984 72.3849 72.5593 73.7509 74.2445 74.4610 76.0998 78.3904 78.8645 81.2077 82.7187 83.1811 691.0354 694.8789 698.0804 699.1196 699.5045 702.4697 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.937841 0.423666 0.358550 0.436661 0.440020 0.414352 -0.900388 0.382776 -0.919422 0.405250 0.445382 0.414791 -0.901976 0.374821 -0.918933 0.398482 -0.916190 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9378 0.5763 0.6414 0.5633 0.5600 0.5856 8.9004 0.6172 8.9194 0.5948 0.5546 0.5852 8.9020 0.6252 8.9189 0.6015 8.9162 8.0000 1.0000 1.0000 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 8.0000 -0.9378 0.4237 0.3586 0.4367 0.4400 0.4144 -0.9004 0.3828 -0.9194 0.4052 0.4454 0.4148 -0.9020 0.3748 -0.9189 0.3985 -0.9162 1.6088 0.8497 0.8449 0.8433 0.8358 0.8558 1.5937 0.8314 1.5704 0.8559 0.8309 0.8549 1.5806 0.8377 1.5918 0.8502 1.5877 1.6088 0.8497 0.8449 0.8433 0.8358 0.8558 1.5937 0.8314 1.5704 0.8559 0.8309 0.8549 1.5806 0.8377 1.5918 0.8502 1.5877 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8318 0.2115 0.2544 0.2482 0.1442 0.7074 0.6303 0.5765 0.1403 0.7158 0.8296 0.5801 0.7516 0.1028 0.1329 0.7249 0.8340 0.7760 0 2 0 3 0 4 0 10 1 6 1 8 3 14 4 12 5 14 5 16 6 7 6 10 8 9 9 16 11 12 11 16 12 13 14 15 -0.006039240 -457.076295401326 -0.45611 0.26135 -0.19476 -1.00917 0.27243 -0.73674 -1.55968 0.58520 -0.97448 1.23707 3.14438 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0204,-.393,-1.3077;-.8747,.4403,1.8223;-1.6521,-.4967,-2.0192;-.3742,1.0709,-1.1203;.1312,-1.348,-1.3294;1.5943,.8911,-.1557;-1.9193,-.8724,1.0081;-1.3868,-1.6405,1.2229;-.1997,1.0717,2.1359;.6247,.728,1.7654;-1.6384,-.6632,.0454;1.7643,-.6136,-.0351;.9901,-1.9103,-1.2746;1.5335,-1.5598,-1.9821;.0998,1.9107,-.8447;-.1761,2.0168,.0736;2.0903,.2194,.3461; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.3433263220 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 2.841e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0204,-.393,-1.3077;-.8747,.4403,1.8223;-1.6521,-.4967,-2.0192;-.3742,1.0709,-1.1203;.1312,-1.348,-1.3294;1.5943,.8911,-.1557;-1.9193,-.8724,1.0081;-1.3868,-1.6405,1.2229;-.1997,1.0717,2.1359;.6247,.728,1.7654;-1.6384,-.6632,.0454;1.7643,-.6136,-.0351;.9901,-1.9103,-1.2746;1.5335,-1.5598,-1.9821;.0998,1.9107,-.8447;-.1761,2.0168,.0736;2.0903,.2194,.3461; -457.11821130 292.34332632 -749.46153762 -1223.71308916 474.25155154 -911.61998251 454.50177121 2.00575672 29.999976150018 29.999976150018 59.999952300037 -30.016255783708 -2.679730581959 -32.695986365666 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.1854 -525.1596 -525.1362 -524.9894 -524.8628 -524.2091 -25.4309 -25.1604 -25.0411 -24.7845 -24.7354 -23.1174 -11.1790 -11.0727 -10.9763 -10.7234 -10.6763 -8.5822 -7.7372 -7.6066 -7.5737 -7.2645 -6.5375 -5.2148 -5.0964 -5.0438 -4.9456 -4.7724 -4.0829 -4.0691 7.2019 8.5045 8.9683 9.1423 10.6918 11.3177 12.7156 12.9165 13.6547 14.8740 15.1099 27.1154 27.3288 27.7633 28.0607 28.5432 29.1341 30.2196 30.5871 30.7145 31.2763 31.4773 32.1140 32.3474 32.5917 32.9148 33.2728 33.5456 35.1041 35.3469 36.8891 37.2161 37.4069 37.9444 38.4319 39.3807 39.7382 42.2646 43.3363 43.6973 51.5656 52.6594 53.0992 53.1781 53.3822 53.4168 53.6587 53.8020 53.8504 53.9814 54.3651 54.5722 54.6806 54.7902 54.8882 55.1426 55.2055 55.3109 55.4885 56.4423 57.3760 58.0582 59.6331 60.1175 60.5082 72.3682 72.5946 73.7821 74.2115 74.4581 76.1016 78.4006 78.8171 81.2377 82.7293 83.2011 691.0422 694.8818 698.0492 699.1533 699.5107 702.4834 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.937803 0.423483 0.358399 0.436432 0.440004 0.414589 -0.900353 0.382448 -0.918746 0.405721 0.445629 0.414608 -0.902033 0.374748 -0.920159 0.399512 -0.916478 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9378 0.5765 0.6416 0.5636 0.5600 0.5854 8.9004 0.6176 8.9187 0.5943 0.5544 0.5854 8.9020 0.6253 8.9202 0.6005 8.9165 8.0000 1.0000 1.0000 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 8.0000 -0.9378 0.4235 0.3584 0.4364 0.4400 0.4146 -0.9004 0.3824 -0.9187 0.4057 0.4456 0.4146 -0.9020 0.3747 -0.9202 0.3995 -0.9165 1.6088 0.8498 0.8450 0.8434 0.8359 0.8557 1.5937 0.8316 1.5721 0.8552 0.8309 0.8550 1.5805 0.8377 1.5911 0.8498 1.5874 1.6088 0.8498 0.8450 0.8434 0.8359 0.8557 1.5937 0.8316 1.5721 0.8552 0.8309 0.8550 1.5805 0.8377 1.5911 0.8498 1.5874 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8319 0.2111 0.2546 0.2483 0.1444 0.7074 0.6308 0.5765 0.1404 0.7157 0.8298 0.5798 0.7516 0.1024 0.1328 0.7252 0.8340 0.7745 0 2 0 3 0 4 0 10 1 6 1 8 3 14 4 12 5 14 5 16 6 7 6 10 8 9 9 16 11 12 11 16 12 13 14 15 -0.006040333 -457.076317079072 -0.44439 0.25843 -0.18596 -1.02716 0.27799 -0.74917 -1.53599 0.58624 -0.94975 1.22387 3.11084 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0204,-.394,-1.3069;-.8766,.4451,1.8179;-1.652,-.4975,-2.0186;-.371,1.0691,-1.1207;.1317,-1.3488,-1.3288;1.5948,.8902,-.1588;-1.9199,-.8725,1.0091;-1.388,-1.6412,1.2225;-.1988,1.0703,2.1378;.6246,.7246,1.7665;-1.6369,-.6592,.0478;1.7633,-.614,-.0321;.9918,-1.9093,-1.2757;1.5331,-1.5578,-1.9842;.0993,1.9106,-.8435;-.1794,2.0156,.0739;2.091,.2202,.3449; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.3250171861 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 2.841e-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 -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0204,-.394,-1.3069;-.8766,.4451,1.8179;-1.652,-.4975,-2.0186;-.371,1.0691,-1.1207;.1317,-1.3488,-1.3288;1.5948,.8902,-.1588;-1.9199,-.8725,1.0091;-1.388,-1.6412,1.2225;-.1988,1.0703,2.1378;.6246,.7246,1.7665;-1.6369,-.6592,.0478;1.7633,-.614,-.0321;.9918,-1.9093,-1.2757;1.5331,-1.5578,-1.9842;.0993,1.9106,-.8435;-.1794,2.0156,.0739;2.091,.2202,.3449; -457.11819837 292.32501719 -749.44321555 -1223.67201049 474.22879494 -911.61950592 454.50130755 2.00575772 29.999977119563 29.999977119563 59.999954239125 -30.016203827087 -2.679714585329 -32.695918412416 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.1848 -525.1610 -525.1363 -524.9935 -524.8688 -524.2112 -25.4321 -25.1616 -25.0418 -24.7864 -24.7394 -23.1193 -11.1810 -11.0711 -10.9784 -10.7261 -10.6828 -8.5868 -7.7381 -7.6079 -7.5758 -7.2653 -6.5390 -5.2196 -5.0954 -5.0433 -4.9483 -4.7764 -4.0842 -4.0712 7.1988 8.5042 8.9672 9.1400 10.6803 11.3139 12.7076 12.9129 13.6534 14.8703 15.1110 27.1143 27.3248 27.7529 28.0579 28.5363 29.1386 30.2197 30.5861 30.7165 31.2735 31.4806 32.1064 32.3445 32.5879 32.9022 33.2629 33.5442 35.1053 35.3531 36.8993 37.2187 37.4089 37.9430 38.4289 39.3756 39.7458 42.2804 43.3390 43.6703 51.5709 52.6537 53.0967 53.1765 53.3783 53.4124 53.6579 53.7980 53.8541 53.9787 54.3563 54.5743 54.6797 54.7886 54.8868 55.1369 55.2023 55.3061 55.4760 56.4394 57.3769 58.0519 59.6271 60.1040 60.5089 72.3501 72.5719 73.7724 74.2195 74.4537 76.0897 78.3907 78.8061 81.2348 82.7234 83.2046 691.0379 694.8765 698.0424 699.1461 699.5071 702.4723 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.937949 0.423484 0.358501 0.436300 0.439981 0.414649 -0.900504 0.382547 -0.918746 0.405724 0.445653 0.414645 -0.902121 0.374795 -0.920014 0.399421 -0.916366 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9379 0.5765 0.6415 0.5637 0.5600 0.5854 8.9005 0.6175 8.9187 0.5943 0.5543 0.5854 8.9021 0.6252 8.9200 0.6006 8.9164 8.0000 1.0000 1.0000 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 8.0000 -0.9379 0.4235 0.3585 0.4363 0.4400 0.4146 -0.9005 0.3825 -0.9187 0.4057 0.4457 0.4146 -0.9021 0.3748 -0.9200 0.3994 -0.9164 1.6087 0.8498 0.8449 0.8436 0.8359 0.8556 1.5935 0.8316 1.5720 0.8552 0.8309 0.8549 1.5803 0.8377 1.5911 0.8499 1.5876 1.6087 0.8498 0.8449 0.8436 0.8359 0.8556 1.5935 0.8316 1.5720 0.8552 0.8309 0.8549 1.5803 0.8377 1.5911 0.8499 1.5876 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8318 0.2111 0.2544 0.2482 0.1443 0.7074 0.6308 0.5767 0.1403 0.7158 0.8297 0.5798 0.7517 0.1023 0.1324 0.7254 0.8340 0.7747 0 2 0 3 0 4 0 10 1 6 1 8 3 14 4 12 5 14 5 16 6 7 6 10 8 9 9 16 11 12 11 16 12 13 14 15 -0.006041814 -457.076316513475 -0.44984 0.26032 -0.18952 -1.02516 0.27794 -0.74721 -1.54167 0.58710 -0.95457 1.22696 3.11870 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0203,-.3952,-1.3067;-.8761,.4431,1.8197;-1.652,-.4983,-2.0183;-.3751,1.0694,-1.1192;.1326,-1.349,-1.3305;1.5946,.8904,-.1559;-1.9212,-.8713,1.0092;-1.3903,-1.6404,1.2238;-.1996,1.0707,2.1378;.6242,.7272,1.7654;-1.6375,-.6594,.0478;1.7655,-.6141,-.035;.9925,-1.9097,-1.2774;1.5345,-1.5568,-1.9846;.0999,1.9089,-.8446;-.1761,2.0164,.0734;2.091,.2191,.3461; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.3021786367 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 2.840e-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 0.007 sec Total time needed 0.012 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0203,-.3952,-1.3067;-.8761,.4431,1.8197;-1.652,-.4983,-2.0183;-.3751,1.0694,-1.1192;.1326,-1.349,-1.3305;1.5946,.8904,-.1559;-1.9212,-.8713,1.0092;-1.3903,-1.6404,1.2238;-.1996,1.0707,2.1378;.6242,.7272,1.7654;-1.6375,-.6594,.0478;1.7655,-.6141,-.035;.9925,-1.9097,-1.2774;1.5345,-1.5568,-1.9846;.0999,1.9089,-.8446;-.1761,2.0164,.0734;2.091,.2191,.3461; -457.11819547 292.30217864 -749.42037411 -1223.62750013 474.20712603 -911.62051582 454.50232035 2.00575547 29.999977316139 29.999977316139 59.999954632279 -30.016294055195 -2.679717778155 -32.696011833349 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.1854 -525.1612 -525.1357 -524.9930 -524.8712 -524.2106 -25.4322 -25.1611 -25.0421 -24.7863 -24.7414 -23.1185 -11.1789 -11.0754 -10.9789 -10.7243 -10.6823 -8.5847 -7.7373 -7.6099 -7.5747 -7.2651 -6.5403 -5.2167 -5.0964 -5.0433 -4.9493 -4.7782 -4.0845 -4.0704 7.2011 8.5028 8.9687 9.1366 10.6831 11.3178 12.7102 12.9140 13.6543 14.8717 15.1131 27.1163 27.3268 27.7615 28.0610 28.5379 29.1339 30.2229 30.5847 30.7150 31.2705 31.4791 32.1119 32.3428 32.5880 32.9036 33.2692 33.5403 35.0988 35.3505 36.8925 37.2184 37.4045 37.9415 38.4307 39.3737 39.7401 42.2640 43.3336 43.6898 51.5636 52.6578 53.0980 53.1771 53.3796 53.4117 53.6584 53.7993 53.8517 53.9770 54.3607 54.5730 54.6774 54.7874 54.8867 55.1390 55.2034 55.3073 55.4901 56.4419 57.3762 58.0549 59.6299 60.1051 60.5112 72.3632 72.5864 73.7800 74.2177 74.4547 76.0928 78.3971 78.8212 81.2263 82.7212 83.2204 691.0385 694.8810 698.0487 699.1450 699.5130 702.4769 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.937901 0.423489 0.358462 0.436381 0.440052 0.414622 -0.900473 0.382524 -0.918851 0.405697 0.445687 0.414638 -0.902023 0.374763 -0.919961 0.399332 -0.916437 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9379 0.5765 0.6415 0.5636 0.5599 0.5854 8.9005 0.6175 8.9189 0.5943 0.5543 0.5854 8.9020 0.6252 8.9200 0.6007 8.9164 8.0000 1.0000 1.0000 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 8.0000 -0.9379 0.4235 0.3585 0.4364 0.4401 0.4146 -0.9005 0.3825 -0.9189 0.4057 0.4457 0.4146 -0.9020 0.3748 -0.9200 0.3993 -0.9164 1.6087 0.8498 0.8449 0.8435 0.8359 0.8556 1.5936 0.8316 1.5718 0.8553 0.8308 0.8550 1.5805 0.8377 1.5911 0.8499 1.5874 1.6087 0.8498 0.8449 0.8435 0.8359 0.8556 1.5936 0.8316 1.5718 0.8553 0.8308 0.8550 1.5805 0.8377 1.5911 0.8499 1.5874 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8318 0.2112 0.2544 0.2482 0.1445 0.7073 0.6307 0.5767 0.1404 0.7157 0.8298 0.5797 0.7517 0.1023 0.1326 0.7253 0.8340 0.7748 0 2 0 3 0 4 0 10 1 6 1 8 3 14 4 12 5 14 5 16 6 7 6 10 8 9 9 16 11 12 11 16 12 13 14 15 -0.006039580 -457.076320395588 -0.44791 0.25976 -0.18814 -1.01891 0.27615 -0.74275 -1.53874 0.58582 -0.95292 1.22276 3.10801 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0203,-.3952,-1.3067;-.8761,.4431,1.8197;-1.652,-.4983,-2.0183;-.3751,1.0694,-1.1192;.1326,-1.349,-1.3305;1.5946,.8904,-.1559;-1.9212,-.8713,1.0092;-1.3903,-1.6404,1.2238;-.1996,1.0707,2.1378;.6242,.7272,1.7654;-1.6375,-.6594,.0478;1.7655,-.6141,-.035;.9925,-1.9097,-1.2774;1.5345,-1.5568,-1.9846;.0999,1.9089,-.8446;-.1761,2.0164,.0734;2.091,.2191,.3461; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 292.3021786367 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 2.840e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -1 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 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-1.0203,-.3952,-1.3067;-.8761,.4431,1.8197;-1.652,-.4983,-2.0183;-.3751,1.0694,-1.1192;.1326,-1.349,-1.3305;1.5946,.8904,-.1559;-1.9212,-.8713,1.0092;-1.3903,-1.6404,1.2238;-.1996,1.0707,2.1378;.6242,.7272,1.7654;-1.6375,-.6594,.0478;1.7655,-.6141,-.035;.9925,-1.9097,-1.2774;1.5345,-1.5568,-1.9846;.0999,1.9089,-.8446;-.1761,2.0164,.0734;2.091,.2191,.3461; -457.11819176 292.30217864 -749.42037040 -1223.62723187 474.20686147 -911.62028022 454.50208845 2.00575598 29.999977316503 29.999977316503 59.999954633006 -30.016287240431 -2.679717521861 -32.696004762292 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -525.1851 -525.1610 -525.1349 -524.9928 -524.8711 -524.2100 -25.4321 -25.1608 -25.0419 -24.7862 -24.7413 -23.1183 -11.1787 -11.0752 -10.9786 -10.7242 -10.6822 -8.5845 -7.7371 -7.6098 -7.5746 -7.2650 -6.5401 -5.2167 -5.0963 -5.0430 -4.9492 -4.7781 -4.0842 -4.0701 7.2012 8.5028 8.9688 9.1366 10.6831 11.3179 12.7103 12.9141 13.6545 14.8720 15.1134 27.1165 27.3269 27.7616 28.0611 28.5380 29.1340 30.2230 30.5848 30.7151 31.2704 31.4792 32.1120 32.3429 32.5880 32.9038 33.2693 33.5404 35.0989 35.3507 36.8927 37.2186 37.4047 37.9417 38.4309 39.3739 39.7403 42.2641 43.3336 43.6900 51.5638 52.6579 53.0982 53.1772 53.3797 53.4118 53.6586 53.7995 53.8518 53.9771 54.3608 54.5732 54.6775 54.7875 54.8868 55.1393 55.2036 55.3075 55.4903 56.4422 57.3764 58.0551 59.6300 60.1053 60.5113 72.3633 72.5865 73.7801 74.2179 74.4549 76.0931 78.3972 78.8213 81.2265 82.7215 83.2207 691.0389 694.8812 698.0490 699.1453 699.5134 702.4774 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.937892 0.423487 0.358456 0.436380 0.440052 0.414622 -0.900463 0.382519 -0.918849 0.405695 0.445683 0.414638 -0.902022 0.374760 -0.919958 0.399330 -0.916437 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9379 0.5765 0.6415 0.5636 0.5599 0.5854 8.9005 0.6175 8.9188 0.5943 0.5543 0.5854 8.9020 0.6252 8.9200 0.6007 8.9164 8.0000 1.0000 1.0000 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 8.0000 -0.9379 0.4235 0.3585 0.4364 0.4401 0.4146 -0.9005 0.3825 -0.9188 0.4057 0.4457 0.4146 -0.9020 0.3748 -0.9200 0.3993 -0.9164 1.6087 0.8498 0.8449 0.8435 0.8359 0.8556 1.5936 0.8316 1.5718 0.8553 0.8308 0.8550 1.5805 0.8377 1.5911 0.8499 1.5874 1.6087 0.8498 0.8449 0.8435 0.8359 0.8556 1.5936 0.8316 1.5718 0.8553 0.8308 0.8550 1.5805 0.8377 1.5911 0.8499 1.5874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8318 0.2112 0.2544 0.2482 0.1445 0.7073 0.6307 0.5767 0.1404 0.7157 0.8298 0.5797 0.7517 0.1023 0.1326 0.7253 0.8340 0.7748 0 2 0 3 0 4 0 10 1 6 1 8 3 14 4 12 5 14 5 16 6 7 6 10 8 9 9 16 11 12 11 16 12 13 14 15 -0.006039580 -457.076316688626 -0.44791 0.25974 -0.18816 -1.01891 0.27611 -0.74280 -1.53874 0.58580 -0.95293 1.22280 3.10811