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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.0181,-1.9054,2.2154;.3776,-2.0653,1.339;-.3718,-2.7502,2.497;1.5791,.9569,-1.1611;1.2112,-1.1472,-.6523;-.26,2.1842,-.9255;-1.5576,2.0416,.111;-1.6711,1.0868,.3402;-1.846,-.5705,.5447;-1.3776,-.9032,1.332;-2.3953,2.3129,-.267;-1.3682,-1.0015,-.1739;.6416,-1.938,-.4677;.9596,-2.6344,-1.0423;2.139,.1954,-.8693;2.5025,.4588,-.021;.5442,2.2293,-1.4992;.9065,3.1073,-1.3757; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 285.2341016517 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.022e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 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:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.0181,-1.9054,2.2154;.3776,-2.0653,1.339;-.3718,-2.7502,2.497;1.5791,.9569,-1.1611;1.2112,-1.1472,-.6523;-.26,2.1842,-.9255;-1.5576,2.0416,.111;-1.6711,1.0868,.3402;-1.846,-.5705,.5447;-1.3776,-.9032,1.332;-2.3953,2.3129,-.267;-1.3682,-1.0015,-.1739;.6416,-1.938,-.4677;.9596,-2.6344,-1.0423;2.139,.1954,-.8693;2.5025,.4588,-.021;.5442,2.2293,-1.4992;.9065,3.1073,-1.3757; -457.67455478 285.23410165 -742.90865643 -1199.11586961 456.20721318 -912.65789020 454.98333542 2.00591498 29.999993465886 29.999993465886 59.999986931771 -30.072868366155 -2.676449292691 -32.749317658846 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.1170 -530.0243 -529.9346 -529.9141 -529.9032 -529.8904 -30.4332 -30.1624 -30.1487 -29.7859 -29.6767 -29.4876 -16.2445 -16.0684 -15.9423 -15.9076 -15.8075 -15.5405 -13.0875 -12.9639 -12.3081 -11.8443 -11.6421 -11.0639 -10.0479 -9.9036 -9.8117 -9.7667 -9.7241 -9.6551 2.9462 3.7828 4.1750 4.5325 4.8842 5.6300 7.6403 7.8732 8.0985 9.0577 9.8459 10.4641 22.5390 22.8558 23.0628 23.4611 24.0575 24.7031 25.0584 25.2638 25.8402 26.2830 26.7237 26.9237 27.3287 27.5652 27.9721 28.4868 29.0282 29.3162 31.3983 31.8672 31.9625 32.5899 32.6271 32.9745 33.6247 33.8383 34.8692 35.0217 35.9683 38.4210 46.4049 47.7709 48.1878 48.4295 48.5336 48.6587 48.7158 48.7959 48.8701 48.9027 48.9735 49.0496 49.1524 49.2324 49.4508 49.6599 49.8381 50.2907 52.3571 52.8849 53.4309 54.0057 54.1714 54.6623 66.3661 68.1810 68.5971 69.3815 69.9056 70.0793 73.3847 73.9473 75.0141 75.9470 76.5358 77.1079 687.0888 689.5773 690.7593 694.5388 695.3335 695.9913 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.858968 0.442665 0.413063 0.466446 0.464860 0.460133 -0.878384 0.463200 -0.877456 0.447627 0.418448 0.433197 -0.894803 0.422186 -0.876068 0.417666 -0.880233 0.416421 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8590 0.5573 0.5869 0.5336 0.5351 0.5399 8.8784 0.5368 8.8775 0.5524 0.5816 0.5668 8.8948 0.5778 8.8761 0.5823 8.8802 0.5836 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 1.0000 -0.8590 0.4427 0.4131 0.4664 0.4649 0.4601 -0.8784 0.4632 -0.8775 0.4476 0.4184 0.4332 -0.8948 0.4222 -0.8761 0.4177 -0.8802 0.4164 1.6557 0.8234 0.8097 0.8082 0.8099 0.8146 1.6530 0.8109 1.6685 0.8201 0.8049 0.8153 1.6414 0.8034 1.6581 0.8057 1.6459 0.8066 1.6557 0.8234 0.8097 0.8082 0.8099 0.8146 1.6530 0.8109 1.6685 0.8201 0.8049 0.8153 1.6414 0.8034 1.6581 0.8057 1.6459 0.8066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6978 0.8106 0.1226 0.1230 0.6412 0.1667 0.6297 0.1794 0.1727 0.6406 0.6435 0.8050 0.1680 0.7017 0.7600 0.8014 0.8045 0.8062 0 1 0 2 0 9 1 12 3 14 3 16 4 12 4 14 5 6 5 16 6 7 6 10 7 8 8 9 8 11 12 13 14 15 16 17 -0.005269764 -457.634521101593 0.23826 -0.05182 0.18643 -0.41592 0.09940 -0.31652 -0.15002 0.00996 -0.14006 0.39314 0.99928 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.0204,-1.9054,2.2149;.3815,-2.0632,1.3408;-.3701,-2.7525,2.4947;1.5776,.957,-1.1602;1.2124,-1.1486,-.6499;-.2598,2.1844,-.9247;-1.5584,2.0415,.1108;-1.6728,1.0868,.3401;-1.8459,-.571,.5434;-1.3774,-.8999,1.3317;-2.3958,2.3127,-.2683;-1.3655,-1.0014,-.1733;.6393,-1.9377,-.4684;.9577,-2.6355,-1.0421;2.1367,.1948,-.8686;2.5046,.4593,-.0234;.544,2.2293,-1.4992;.9078,3.1066,-1.3743; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 285.2815693583 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.019e-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 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.0204,-1.9054,2.2149;.3815,-2.0632,1.3408;-.3701,-2.7525,2.4947;1.5776,.957,-1.1602;1.2124,-1.1486,-.6499;-.2598,2.1844,-.9247;-1.5584,2.0415,.1108;-1.6728,1.0868,.3401;-1.8459,-.571,.5434;-1.3774,-.8999,1.3317;-2.3958,2.3127,-.2683;-1.3655,-1.0014,-.1733;.6393,-1.9377,-.4684;.9577,-2.6355,-1.0421;2.1367,.1948,-.8686;2.5046,.4593,-.0234;.544,2.2293,-1.4992;.9078,3.1066,-1.3743; -457.67458055 285.28156936 -742.95614991 -1199.21314931 456.25699940 -912.65872627 454.98414572 2.00591325 29.999994075715 29.999994075715 59.999988151430 -30.073014028675 -2.676484650783 -32.749498679458 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.1237 -530.0172 -529.9323 -529.9082 -529.9015 -529.8885 -30.4332 -30.1605 -30.1482 -29.7838 -29.6754 -29.4872 -16.2435 -16.0700 -15.9427 -15.9051 -15.8050 -15.5370 -13.0888 -12.9618 -12.3066 -11.8433 -11.6425 -11.0616 -10.0479 -9.9054 -9.8093 -9.7651 -9.7234 -9.6490 2.9478 3.7815 4.1776 4.5322 4.8845 5.6440 7.6514 7.8619 8.1015 9.0586 9.8503 10.4661 22.5449 22.8628 23.0619 23.4623 24.0573 24.6985 25.0578 25.2628 25.8442 26.2810 26.7252 26.9168 27.3320 27.5788 27.9768 28.4870 29.0274 29.3147 31.4002 31.8628 31.9647 32.5951 32.6338 32.9822 33.6277 33.8374 34.8643 35.0165 35.9857 38.4224 46.4128 47.7748 48.1991 48.4304 48.5288 48.6585 48.7138 48.7961 48.8714 48.9037 48.9754 49.0518 49.1539 49.2318 49.4475 49.6596 49.8381 50.3005 52.3653 52.8930 53.4335 54.0072 54.1665 54.6559 66.3609 68.1571 68.6145 69.3910 69.9090 70.0625 73.3956 73.9566 75.0098 75.9373 76.5496 77.1220 687.0979 689.5814 690.7500 694.5331 695.3368 695.9958 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.858963 0.442465 0.413128 0.466493 0.464987 0.460179 -0.878406 0.463121 -0.877637 0.447778 0.418433 0.433406 -0.894764 0.422091 -0.876253 0.417657 -0.880095 0.416381 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8590 0.5575 0.5869 0.5335 0.5350 0.5398 8.8784 0.5369 8.8776 0.5522 0.5816 0.5666 8.8948 0.5779 8.8763 0.5823 8.8801 0.5836 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 1.0000 -0.8590 0.4425 0.4131 0.4665 0.4650 0.4602 -0.8784 0.4631 -0.8776 0.4478 0.4184 0.4334 -0.8948 0.4221 -0.8763 0.4177 -0.8801 0.4164 1.6556 0.8235 0.8096 0.8082 0.8097 0.8146 1.6530 0.8110 1.6685 0.8198 0.8049 0.8153 1.6416 0.8035 1.6578 0.8057 1.6461 0.8066 1.6556 0.8235 0.8096 0.8082 0.8097 0.8146 1.6530 0.8110 1.6685 0.8198 0.8049 0.8153 1.6416 0.8035 1.6578 0.8057 1.6461 0.8066 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6982 0.8105 0.1221 0.1229 0.6409 0.1669 0.6296 0.1793 0.1727 0.6406 0.6435 0.8050 0.1682 0.7020 0.7596 0.8015 0.8045 0.8062 0 1 0 2 0 9 1 12 3 14 3 16 4 12 4 14 5 6 5 16 6 7 6 10 7 8 8 9 8 11 12 13 14 15 16 17 -0.005271073 -457.634523241030 0.25785 -0.05446 0.20339 -0.41406 0.09954 -0.31452 -0.14532 0.00909 -0.13623 0.39856 1.01306 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.0204,-1.9054,2.2149;.3815,-2.0632,1.3408;-.3701,-2.7525,2.4947;1.5776,.957,-1.1602;1.2124,-1.1486,-.6499;-.2598,2.1844,-.9247;-1.5584,2.0415,.1108;-1.6728,1.0868,.3401;-1.8459,-.571,.5434;-1.3774,-.8999,1.3317;-2.3958,2.3127,-.2683;-1.3655,-1.0014,-.1733;.6393,-1.9377,-.4684;.9577,-2.6355,-1.0421;2.1367,.1948,-.8686;2.5046,.4593,-.0234;.544,2.2293,-1.4992;.9078,3.1066,-1.3743; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 285.2815693583 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.019e-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 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.0204,-1.9054,2.2149;.3815,-2.0632,1.3408;-.3701,-2.7525,2.4947;1.5776,.957,-1.1602;1.2124,-1.1486,-.6499;-.2598,2.1844,-.9247;-1.5584,2.0415,.1108;-1.6728,1.0868,.3401;-1.8459,-.571,.5434;-1.3774,-.8999,1.3317;-2.3958,2.3127,-.2683;-1.3655,-1.0014,-.1733;.6393,-1.9377,-.4684;.9577,-2.6355,-1.0421;2.1367,.1948,-.8686;2.5046,.4593,-.0234;.544,2.2293,-1.4992;.9078,3.1066,-1.3743; 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