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:.964,-.1134,1.8354;.8322,.0778,2.7641;.5499,.6305,1.3129;2.5541,-.2111,1.0146;-2.6471,1.4538,-.0539;-2.7905,.4877,-.1925;-2.8801,-1.1827,-.3143;-1.9521,-1.5125,-.2342;-3.1717,1.6804,.7124;-3.1998,-1.508,-1.1557;3.2329,-.1346,.3136;3.5904,.7484,.4125;-.3165,-1.9072,-.126;.2098,-1.424,-.7846;.0302,-1.5857,.7162;1.3823,-.1997,-1.6529;1.7252,-.4307,-2.5159;2.1538,-.1945,-1.0437;.0049,1.7179,.2411;.3484,1.4079,-.6062;-.9769,1.6904,.1439; 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 384.9067015563 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 3.112e-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 0.004 sec Total time needed 0.009 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:.964,-.1134,1.8354;.8322,.0778,2.7641;.5499,.6305,1.3129;2.5541,-.2111,1.0146;-2.6471,1.4538,-.0539;-2.7905,.4877,-.1925;-2.8801,-1.1827,-.3143;-1.9521,-1.5125,-.2342;-3.1717,1.6804,.7124;-3.1998,-1.508,-1.1557;3.2329,-.1346,.3136;3.5904,.7484,.4125;-.3165,-1.9072,-.126;.2098,-1.424,-.7846;.0302,-1.5857,.7162;1.3823,-.1997,-1.6529;1.7252,-.4307,-2.5159;2.1538,-.1945,-1.0437;.0049,1.7179,.2411;.3484,1.4079,-.6062;-.9769,1.6904,.1439; -533.96516390 384.90670156 -918.87186546 -1503.12920692 584.25734146 -1064.76357295 530.79840904 2.00596602 35.000020554766 35.000020554766 70.000041109532 -35.083516810134 -3.124947907566 -38.208464717700 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 -530.3402 -530.3226 -530.3102 -529.8172 -529.7712 -529.7583 -529.7540 -30.6547 -30.2950 -30.1960 -30.0300 -29.8699 -29.5087 -29.3839 -16.6451 -16.3102 -16.0718 -15.9296 -15.7360 -15.6294 -15.5257 -13.2956 -12.8802 -12.5050 -12.4146 -11.6615 -11.6276 -11.0395 -10.2464 -10.2235 -10.0541 -9.7599 -9.7447 -9.5685 -9.4954 2.6420 3.8094 3.9810 4.3759 4.6247 5.8323 6.0489 7.7630 7.8207 8.3421 8.9583 9.1011 9.9124 10.3621 22.0230 22.5320 23.2124 23.4498 23.7457 24.1245 24.9003 24.9816 25.3435 25.4790 26.0895 26.2726 26.7976 27.1597 27.5499 28.1176 28.3999 28.7092 28.9956 29.6402 29.9635 30.9849 31.4285 32.1447 32.2999 32.5933 32.9145 33.1984 33.7370 33.9881 34.9889 35.6999 36.8791 37.1687 38.4430 46.4840 47.2032 48.1363 48.4080 48.4569 48.4863 48.5355 48.6398 48.6644 48.7856 48.8971 48.9444 48.9971 49.1128 49.1703 49.2828 49.3825 49.4917 49.8447 50.5334 50.6572 52.4614 52.6311 53.6970 53.9797 54.1793 54.6111 54.8848 67.4605 67.5802 68.8221 69.4554 69.5632 69.7879 70.2969 73.2186 74.1651 74.5667 75.3061 75.9668 76.1293 76.9030 686.8167 688.5148 691.6011 692.9952 694.8711 695.5191 696.4854 -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 -0.890831 0.425637 0.460544 0.455852 -0.876554 0.457131 -0.878239 0.461459 0.416054 0.417284 -0.857545 0.419912 -0.886938 0.442633 0.440129 -0.879495 0.425561 0.452642 -0.901074 0.434885 0.460956 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 8.8908 0.5744 0.5395 0.5441 8.8766 0.5429 8.8782 0.5385 0.5839 0.5827 8.8575 0.5801 8.8869 0.5574 0.5599 8.8795 0.5744 0.5474 8.9011 0.5651 0.5390 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 -0.8908 0.4256 0.4605 0.4559 -0.8766 0.4571 -0.8782 0.4615 0.4161 0.4173 -0.8575 0.4199 -0.8869 0.4426 0.4401 -0.8795 0.4256 0.4526 -0.9011 0.4349 0.4610 1.6579 0.8015 0.8144 0.8129 1.6511 0.8174 1.6510 0.8126 0.8065 0.8060 1.6760 0.8040 1.6578 0.8234 0.8164 1.6586 0.8008 0.8186 1.6448 0.8147 0.8158 1.6579 0.8015 0.8144 0.8129 1.6511 0.8174 1.6510 0.8126 0.8065 0.8060 1.6760 0.8040 1.6578 0.8234 0.8164 1.6586 0.8008 0.8186 1.6448 0.8147 0.8158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7973 0.6106 0.1340 0.1972 0.6792 0.6470 0.8071 0.1659 0.1692 0.6448 0.8057 0.1673 0.8042 0.1615 0.7098 0.7380 0.1134 0.7987 0.6560 0.7534 0.6500 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007151492 -533.915381932701 0.35151 0.04333 0.39485 0.48983 -0.09099 0.39884 0.04846 -0.00281 0.04565 0.56308 1.43123 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:.9671,-.1115,1.8344;.8345,.0807,2.7635;.5415,.6258,1.3108;2.5539,-.211,1.0154;-2.6469,1.4544,-.0572;-2.7911,.4867,-.1893;-2.8766,-1.1829,-.3133;-1.9475,-1.5103,-.2333;-3.1728,1.6885,.7085;-3.1981,-1.5112,-1.1539;3.2318,-.1331,.3134;3.5922,.7499,.4139;-.3125,-1.9098,-.1288;.2092,-1.4191,-.7861;.0281,-1.5844,.7153;1.3839,-.1928,-1.6539;1.7233,-.4228,-2.5199;2.1518,-.217,-1.0388;.0048,1.719,.241;.3442,1.4035,-.6051;-.9776,1.6883,.1507; 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 384.8942432333 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 3.117e-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:.9671,-.1115,1.8344;.8345,.0807,2.7635;.5415,.6258,1.3108;2.5539,-.211,1.0154;-2.6469,1.4544,-.0572;-2.7911,.4867,-.1893;-2.8766,-1.1829,-.3133;-1.9475,-1.5103,-.2333;-3.1728,1.6885,.7085;-3.1981,-1.5112,-1.1539;3.2318,-.1331,.3134;3.5922,.7499,.4139;-.3125,-1.9098,-.1288;.2092,-1.4191,-.7861;.0281,-1.5844,.7153;1.3839,-.1928,-1.6539;1.7233,-.4228,-2.5199;2.1518,-.217,-1.0388;.0048,1.719,.241;.3442,1.4035,-.6051;-.9776,1.6883,.1507; -533.96524013 384.89424323 -918.85948336 -1503.10585359 584.24637023 -1064.74724866 530.78200853 2.00599725 35.000021170153 35.000021170153 70.000042340305 -35.081310616936 -3.124831653533 -38.206142270469 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 -530.3415 -530.3167 -530.3100 -529.8303 -529.7862 -529.7856 -529.7482 -30.6409 -30.2864 -30.1899 -30.0174 -29.8741 -29.5140 -29.3812 -16.6401 -16.3067 -16.0602 -15.9350 -15.7364 -15.6349 -15.5358 -13.2922 -12.8795 -12.4994 -12.4094 -11.6555 -11.6341 -11.0474 -10.2503 -10.2184 -10.0354 -9.7580 -9.7531 -9.5806 -9.5084 2.6364 3.7935 3.9730 4.3723 4.6047 5.8202 6.0521 7.7652 7.8069 8.3315 8.9534 9.1019 9.9006 10.3487 22.0236 22.5299 23.2110 23.4439 23.7518 24.1248 24.8827 24.9660 25.3306 25.4615 26.0895 26.2607 26.7643 27.1473 27.5299 28.1150 28.4031 28.6775 29.0100 29.6218 29.9334 31.0031 31.4145 32.1248 32.2941 32.5877 32.9210 33.2062 33.7159 33.9806 34.9871 35.7066 36.8379 37.1793 38.4698 46.4899 47.1850 48.1634 48.4064 48.4765 48.4897 48.5544 48.6464 48.6619 48.7912 48.8978 48.9384 48.9852 49.0967 49.1668 49.2845 49.3868 49.4872 49.8314 50.5348 50.6584 52.4558 52.6675 53.6832 53.9675 54.1677 54.5934 54.8767 67.4109 67.5527 68.8166 69.3980 69.5474 69.7530 70.2683 73.2727 74.0547 74.5271 75.2747 76.0081 76.0776 76.8745 686.8157 688.5010 691.6055 692.9789 694.8669 695.5254 696.4915 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 -0.890975 0.425651 0.460128 0.456216 -0.876227 0.457161 -0.878286 0.461129 0.415766 0.417545 -0.858368 0.420279 -0.886077 0.442083 0.439730 -0.879840 0.425627 0.453515 -0.900843 0.435495 0.460293 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 8.8910 0.5743 0.5399 0.5438 8.8762 0.5428 8.8783 0.5389 0.5842 0.5825 8.8584 0.5797 8.8861 0.5579 0.5603 8.8798 0.5744 0.5465 8.9008 0.5645 0.5397 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 -0.8910 0.4257 0.4601 0.4562 -0.8762 0.4572 -0.8783 0.4611 0.4158 0.4175 -0.8584 0.4203 -0.8861 0.4421 0.4397 -0.8798 0.4256 0.4535 -0.9008 0.4355 0.4603 1.6575 0.8015 0.8149 0.8125 1.6515 0.8172 1.6508 0.8129 0.8068 0.8059 1.6750 0.8039 1.6586 0.8240 0.8167 1.6588 0.8008 0.8176 1.6456 0.8144 0.8165 1.6575 0.8015 0.8149 0.8125 1.6515 0.8172 1.6508 0.8129 0.8068 0.8059 1.6750 0.8039 1.6586 0.8240 0.8167 1.6588 0.8008 0.8176 1.6456 0.8144 0.8165 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7973 0.6099 0.1341 0.1984 0.6787 0.6467 0.8072 0.1662 0.1692 0.6447 0.8055 0.1678 0.8039 0.1611 0.7097 0.7382 0.1140 0.7986 0.6551 0.7526 0.6502 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007155248 -533.915402756382 0.32361 0.04874 0.37235 0.46720 -0.08669 0.38051 0.06700 -0.00887 0.05813 0.53554 1.36124 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:.9634,-.1133,1.8332;.8358,.0805,2.7629;.5471,.6309,1.3115;2.5503,-.2103,1.017;-2.648,1.4546,-.0585;-2.7928,.4862,-.1877;-2.8742,-1.1827,-.3117;-1.9447,-1.5095,-.2333;-3.1753,1.6933,.7059;-3.1983,-1.5127,-1.1511;3.2289,-.1377,.3149;3.5938,.7445,.4124;-.3111,-1.9116,-.129;.2094,-1.4205,-.7871;.0296,-1.5854,.7151;1.3842,-.2003,-1.6533;1.7249,-.4173,-2.5228;2.1536,-.2073,-1.0399;.0024,1.7184,.2419;.3441,1.4039,-.6034;-.9796,1.6871,.1499; 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 384.9489990079 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 3.111e-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:.9634,-.1133,1.8332;.8358,.0805,2.7629;.5471,.6309,1.3115;2.5503,-.2103,1.017;-2.648,1.4546,-.0585;-2.7928,.4862,-.1877;-2.8742,-1.1827,-.3117;-1.9447,-1.5095,-.2333;-3.1753,1.6933,.7059;-3.1983,-1.5127,-1.1511;3.2289,-.1377,.3149;3.5938,.7445,.4124;-.3111,-1.9116,-.129;.2094,-1.4205,-.7871;.0296,-1.5854,.7151;1.3842,-.2003,-1.6533;1.7249,-.4173,-2.5228;2.1536,-.2073,-1.0399;.0024,1.7184,.2419;.3441,1.4039,-.6034;-.9796,1.6871,.1499; -533.96530520 384.94899901 -918.91430420 -1503.22711765 584.31281345 -1064.74230915 530.77700395 2.00600686 35.000019523545 35.000019523545 70.000039047090 -35.080726399797 -3.124852451235 -38.205578851033 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 -530.3335 -530.3205 -530.3190 -529.8224 -529.7839 -529.7647 -529.7522 -30.6407 -30.2838 -30.1806 -30.0114 -29.8626 -29.5033 -29.3742 -16.6411 -16.3071 -16.0649 -15.9264 -15.7288 -15.6398 -15.5228 -13.2906 -12.8718 -12.4964 -12.4029 -11.6585 -11.6169 -11.0363 -10.2473 -10.2178 -10.0407 -9.7555 -9.7420 -9.5718 -9.5013 2.6365 3.7925 3.9725 4.3615 4.6039 5.8217 6.0561 7.7689 7.8229 8.3377 8.9695 9.1081 9.9143 10.3603 22.0311 22.5326 23.2116 23.4420 23.7477 24.1294 24.8772 24.9605 25.3364 25.4470 26.0860 26.2409 26.7541 27.1447 27.5348 28.1191 28.3918 28.6796 28.9877 29.6235 29.9524 30.9956 31.4312 32.1306 32.3155 32.5737 32.9338 33.1948 33.7133 33.9899 34.9947 35.7024 36.8464 37.1670 38.4833 46.4996 47.2015 48.1646 48.4020 48.4787 48.4954 48.5625 48.6444 48.6708 48.7945 48.8996 48.9452 48.9905 49.1147 49.1727 49.2879 49.3819 49.5014 49.8399 50.5363 50.6620 52.4663 52.6749 53.6858 53.9732 54.1710 54.5874 54.8864 67.4435 67.5783 68.8230 69.3918 69.5444 69.7529 70.2583 73.2236 74.1457 74.5682 75.2755 76.0035 76.1172 76.8927 686.8154 688.5092 691.6194 693.0024 694.9019 695.5408 696.5001 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 -0.890691 0.425589 0.460373 0.456093 -0.876335 0.457392 -0.878456 0.461182 0.415690 0.417452 -0.857915 0.419834 -0.886498 0.442717 0.439974 -0.880108 0.425589 0.453425 -0.900932 0.434998 0.460628 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 8.8907 0.5744 0.5396 0.5439 8.8763 0.5426 8.8785 0.5388 0.5843 0.5825 8.8579 0.5802 8.8865 0.5573 0.5600 8.8801 0.5744 0.5466 8.9009 0.5650 0.5394 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 -0.8907 0.4256 0.4604 0.4561 -0.8763 0.4574 -0.8785 0.4612 0.4157 0.4175 -0.8579 0.4198 -0.8865 0.4427 0.4400 -0.8801 0.4256 0.4534 -0.9009 0.4350 0.4606 1.6582 0.8015 0.8145 0.8127 1.6514 0.8169 1.6505 0.8130 0.8069 0.8060 1.6754 0.8042 1.6587 0.8234 0.8165 1.6580 0.8009 0.8178 1.6451 0.8148 0.8163 1.6582 0.8015 0.8145 0.8127 1.6514 0.8169 1.6505 0.8130 0.8069 0.8060 1.6754 0.8042 1.6587 0.8234 0.8165 1.6580 0.8009 0.8178 1.6451 0.8148 0.8163 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7973 0.6098 0.1349 0.1982 0.6781 0.6462 0.8073 0.1667 0.1694 0.6440 0.8056 0.1684 0.8042 0.1618 0.7092 0.7380 0.1138 0.7985 0.6546 0.7530 0.6496 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007154899 -533.915433984935 0.33864 0.04645 0.38509 0.50649 -0.09425 0.41225 0.06204 -0.00645 0.05559 0.56686 1.44084 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:.9635,-.1127,1.8337;.8366,.0821,2.7632;.5435,.6293,1.3114;2.5478,-.2112,1.0164;-2.6487,1.4553,-.0588;-2.793,.4868,-.1883;-2.8721,-1.1813,-.3096;-1.9427,-1.509,-.2332;-3.1777,1.6952,.7035;-3.1989,-1.513,-1.147;3.2276,-.1402,.3151;3.5943,.7409,.4122;-.3106,-1.9105,-.1297;.214,-1.4245,-.7884;.0333,-1.5872,.714;1.3837,-.1991,-1.6517;1.7223,-.4119,-2.5226;2.1542,-.2062,-1.0395;.0011,1.7167,.2425;.3459,1.4035,-.6022;-.9806,1.6879,.1461; 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 385.0666187217 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 3.106e-02 Time for diagonalization 0.006 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:.9635,-.1127,1.8337;.8366,.0821,2.7632;.5435,.6293,1.3114;2.5478,-.2112,1.0164;-2.6487,1.4553,-.0588;-2.793,.4868,-.1883;-2.8721,-1.1813,-.3096;-1.9427,-1.509,-.2332;-3.1777,1.6952,.7035;-3.1989,-1.513,-1.147;3.2276,-.1402,.3151;3.5943,.7409,.4122;-.3106,-1.9105,-.1297;.214,-1.4245,-.7884;.0333,-1.5872,.714;1.3837,-.1991,-1.6517;1.7223,-.4119,-2.5226;2.1542,-.2062,-1.0395;.0011,1.7167,.2425;.3459,1.4035,-.6022;-.9806,1.6879,.1461; -533.96535515 385.06661872 -919.03197387 -1503.46851019 584.43653632 -1064.74440313 530.77904798 2.00600308 35.000022258366 35.000022258366 70.000044516732 -35.081172849533 -3.124974870236 -38.206147719770 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 -530.3334 -530.3168 -530.3134 -529.8178 -529.7733 -529.7619 -529.7472 -30.6407 -30.2812 -30.1793 -30.0093 -29.8590 -29.4998 -29.3688 -16.6427 -16.3085 -16.0664 -15.9254 -15.7303 -15.6355 -15.5221 -13.2902 -12.8713 -12.4924 -12.4019 -11.6517 -11.6130 -11.0265 -10.2443 -10.2167 -10.0394 -9.7521 -9.7397 -9.5671 -9.4963 2.6417 3.7996 3.9768 4.3665 4.6106 5.8287 6.0568 7.7782 7.8287 8.3445 8.9759 9.1205 9.9262 10.3731 22.0380 22.5281 23.2163 23.4468 23.7434 24.1354 24.8759 24.9618 25.3299 25.4441 26.0795 26.2433 26.7541 27.1451 27.5311 28.1137 28.4008 28.6796 29.0014 29.6315 29.9512 31.0062 31.4520 32.1359 32.3317 32.5810 32.9423 33.1957 33.7150 34.0052 35.0000 35.7004 36.8581 37.1719 38.4685 46.5032 47.2052 48.1682 48.4054 48.4783 48.4989 48.5646 48.6435 48.6760 48.8008 48.9046 48.9483 48.9976 49.1168 49.1798 49.2903 49.3906 49.5076 49.8490 50.5426 50.6679 52.4731 52.6811 53.6821 53.9752 54.1742 54.5884 54.8728 67.4465 67.6063 68.8437 69.4186 69.5620 69.7737 70.2721 73.2292 74.1469 74.5872 75.2893 76.0224 76.1420 76.9242 686.8210 688.5175 691.6343 693.0120 694.9034 695.5558 696.5140 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 -0.890830 0.425604 0.460572 0.456181 -0.876615 0.457545 -0.878602 0.461485 0.415751 0.417371 -0.858092 0.419848 -0.886698 0.442909 0.440061 -0.880140 0.425571 0.453445 -0.901218 0.434969 0.460884 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 8.8908 0.5744 0.5394 0.5438 8.8766 0.5425 8.8786 0.5385 0.5842 0.5826 8.8581 0.5802 8.8867 0.5571 0.5599 8.8801 0.5744 0.5466 8.9012 0.5650 0.5391 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 -0.8908 0.4256 0.4606 0.4562 -0.8766 0.4575 -0.8786 0.4615 0.4158 0.4174 -0.8581 0.4198 -0.8867 0.4429 0.4401 -0.8801 0.4256 0.4534 -0.9012 0.4350 0.4609 1.6581 0.8015 0.8143 0.8127 1.6510 0.8168 1.6504 0.8126 0.8069 0.8060 1.6753 0.8042 1.6584 0.8232 0.8164 1.6582 0.8010 0.8178 1.6449 0.8150 0.8160 1.6581 0.8015 0.8143 0.8127 1.6510 0.8168 1.6504 0.8126 0.8069 0.8060 1.6753 0.8042 1.6584 0.8232 0.8164 1.6582 0.8010 0.8178 1.6449 0.8150 0.8160 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7973 0.6094 0.1354 0.1984 0.6776 0.6459 0.8072 0.1666 0.1695 0.6438 0.8056 0.1683 0.8042 0.1621 0.7090 0.7380 0.1139 0.7985 0.6542 0.7528 0.6494 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007156951 -533.915444320611 0.34124 0.04580 0.38703 0.50462 -0.09432 0.41030 0.05207 -0.00501 0.04706 0.56600 1.43865 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:.9628,-.1117,1.833;.8387,.0848,2.7625;.5415,.6304,1.3109;2.5417,-.2129,1.0161;-2.6506,1.4571,-.0632;-2.7924,.4874,-.1883;-2.866,-1.1791,-.304;-1.936,-1.5069,-.2309;-3.1823,1.7017,.695;-3.1977,-1.5152,-1.1375;3.2237,-.1464,.3159;3.5964,.7319,.4128;-.3063,-1.9123,-.1328;.2177,-1.425,-.7912;.0373,-1.5899,.7112;1.3835,-.1948,-1.6492;1.7184,-.3982,-2.5234;2.1551,-.2085,-1.0379;-.0018,1.7142,.2426;.3435,1.3976,-.6009;-.9839,1.6866,.1463; 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 385.2945317717 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 3.099e-02 Time for diagonalization 0.007 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 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:.9628,-.1117,1.833;.8387,.0848,2.7625;.5415,.6304,1.3109;2.5417,-.2129,1.0161;-2.6506,1.4571,-.0632;-2.7924,.4874,-.1883;-2.866,-1.1791,-.304;-1.936,-1.5069,-.2309;-3.1823,1.7017,.695;-3.1977,-1.5152,-1.1375;3.2237,-.1464,.3159;3.5964,.7319,.4128;-.3063,-1.9123,-.1328;.2177,-1.425,-.7912;.0373,-1.5899,.7112;1.3835,-.1948,-1.6492;1.7184,-.3982,-2.5234;2.1551,-.2085,-1.0379;-.0018,1.7142,.2426;.3435,1.3976,-.6009;-.9839,1.6866,.1463; -533.96547506 385.29453177 -919.26000683 -1503.92702469 584.66701785 -1064.74655321 530.78107815 2.00599945 35.000023370594 35.000023370594 70.000046741188 -35.081589940482 -3.125190945235 -38.206780885717 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 -530.3341 -530.3117 -530.3094 -529.8162 -529.7683 -529.7671 -529.7398 -30.6419 -30.2790 -30.1792 -30.0064 -29.8578 -29.4971 -29.3632 -16.6491 -16.3130 -16.0673 -15.9295 -15.7364 -15.6318 -15.5240 -13.2927 -12.8710 -12.4883 -12.4001 -11.6459 -11.6096 -11.0189 -10.2437 -10.2166 -10.0358 -9.7454 -9.7385 -9.5662 -9.4959 2.6474 3.8049 3.9811 4.3724 4.6163 5.8356 6.0676 7.7888 7.8411 8.3546 8.9868 9.1365 9.9371 10.3849 22.0481 22.5191 23.2173 23.4470 23.7387 24.1428 24.8624 24.9556 25.3235 25.4368 26.0700 26.2452 26.7461 27.1425 27.5274 28.1143 28.4066 28.6715 29.0229 29.6341 29.9490 31.0228 31.4736 32.1402 32.3534 32.5836 32.9643 33.2009 33.7118 34.0217 35.0095 35.7127 36.8557 37.1862 38.4785 46.5186 47.2091 48.1766 48.4064 48.4781 48.5053 48.5727 48.6389 48.6831 48.8059 48.9079 48.9466 49.0045 49.1134 49.1835 49.2921 49.3965 49.5147 49.8560 50.5494 50.6807 52.4746 52.7098 53.6692 53.9706 54.1764 54.5761 54.8611 67.4414 67.6612 68.8532 69.4437 69.5965 69.8015 70.2865 73.2525 74.1507 74.6204 75.3104 76.0475 76.1686 76.9584 686.8306 688.5291 691.6667 693.0243 694.9211 695.5835 696.5394 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 -0.890993 0.425633 0.460705 0.456333 -0.876892 0.457758 -0.878866 0.461538 0.415841 0.417444 -0.858504 0.419889 -0.886577 0.443085 0.440164 -0.880484 0.425711 0.453825 -0.901630 0.435141 0.460880 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 8.8910 0.5744 0.5393 0.5437 8.8769 0.5422 8.8789 0.5385 0.5842 0.5826 8.8585 0.5801 8.8866 0.5569 0.5598 8.8805 0.5743 0.5462 8.9016 0.5649 0.5391 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 -0.8910 0.4256 0.4607 0.4563 -0.8769 0.4578 -0.8789 0.4615 0.4158 0.4174 -0.8585 0.4199 -0.8866 0.4431 0.4402 -0.8805 0.4257 0.4538 -0.9016 0.4351 0.4609 1.6581 0.8015 0.8140 0.8127 1.6508 0.8165 1.6500 0.8126 0.8069 0.8060 1.6749 0.8042 1.6587 0.8231 0.8162 1.6583 0.8009 0.8174 1.6446 0.8151 0.8161 1.6581 0.8015 0.8140 0.8127 1.6508 0.8165 1.6500 0.8126 0.8069 0.8060 1.6749 0.8042 1.6587 0.8231 0.8162 1.6583 0.8009 0.8174 1.6446 0.8151 0.8161 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7973 0.6085 0.1365 0.1991 0.6764 0.6454 0.8070 0.1670 0.1697 0.6432 0.8055 0.1689 0.8041 0.1628 0.7087 0.7382 0.1142 0.7983 0.6530 0.7519 0.6490 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007164376 -533.915459142803 0.33928 0.04584 0.38512 0.50750 -0.09603 0.41146 0.05017 -0.00523 0.04493 0.56536 1.43704 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:.9641,-.1094,1.8323;.8423,.0888,2.7617;.533,.6273,1.3091;2.535,-.2161,1.017;-2.6527,1.4596,-.0712;-2.7921,.4882,-.1871;-2.8569,-1.1767,-.2952;-1.9261,-1.5045,-.2277;-3.1887,1.7126,.6814;-3.1969,-1.52,-1.1225;3.2179,-.1565,.3163;3.6022,.7168,.4146;-.2998,-1.9165,-.1366;.2209,-1.4241,-.7939;.0421,-1.5945,.7083;1.3818,-.1908,-1.6466;1.7154,-.3769,-2.5253;2.1549,-.2044,-1.0366;-.0058,1.7106,.2431;.3408,1.3911,-.5989;-.9879,1.6862,.1449; 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 385.5737908526 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 3.092e-02 Time for diagonalization 0.006 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 0.012 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:.9641,-.1094,1.8323;.8423,.0888,2.7617;.533,.6273,1.3091;2.535,-.2161,1.017;-2.6527,1.4596,-.0712;-2.7921,.4882,-.1871;-2.8569,-1.1767,-.2952;-1.9261,-1.5045,-.2277;-3.1887,1.7126,.6814;-3.1969,-1.52,-1.1225;3.2179,-.1565,.3163;3.6022,.7168,.4146;-.2998,-1.9165,-.1366;.2209,-1.4241,-.7939;.0421,-1.5945,.7083;1.3818,-.1908,-1.6466;1.7154,-.3769,-2.5253;2.1549,-.2044,-1.0366;-.0058,1.7106,.2431;.3408,1.3911,-.5989;-.9879,1.6862,.1449; -533.96560958 385.57379085 -919.53940043 -1504.49326306 584.95386263 -1064.74598536 530.78037578 2.00600104 35.000022299859 35.000022299859 70.000044599719 -35.081577599674 -3.125416099370 -38.206993699043 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 -530.3310 -530.3049 -530.3034 -529.8166 -529.7728 -529.7671 -529.7361 -30.6383 -30.2724 -30.1768 -29.9985 -29.8577 -29.4942 -29.3579 -16.6501 -16.3131 -16.0657 -15.9314 -15.7412 -15.6307 -15.5257 -13.2947 -12.8718 -12.4788 -12.4005 -11.6391 -11.6032 -11.0118 -10.2395 -10.2127 -10.0287 -9.7419 -9.7365 -9.5677 -9.4983 2.6537 3.8058 3.9849 4.3757 4.6160 5.8378 6.0780 7.8039 7.8641 8.3605 9.0063 9.1606 9.9499 10.3972 22.0555 22.5057 23.2237 23.4404 23.7261 24.1518 24.8453 24.9478 25.3168 25.4205 26.0548 26.2431 26.7360 27.1376 27.5205 28.1105 28.4067 28.6620 29.0472 29.6393 29.9402 31.0351 31.5245 32.1342 32.3823 32.5747 32.9879 33.1972 33.6985 34.0441 35.0278 35.7295 36.8778 37.1876 38.4951 46.5364 47.2142 48.1879 48.4112 48.4779 48.5153 48.5833 48.6359 48.6923 48.8115 48.9111 48.9459 49.0133 49.1102 49.1891 49.2961 49.4098 49.5226 49.8607 50.5549 50.6973 52.4732 52.7473 53.6529 53.9600 54.1833 54.5590 54.8549 67.4367 67.7351 68.8634 69.4573 69.6224 69.8211 70.2968 73.2459 74.1793 74.6806 75.3207 76.0935 76.1983 77.0009 686.8397 688.5403 691.7044 693.0506 694.9523 695.6230 696.5681 -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 -0.891312 0.425673 0.460855 0.456754 -0.877077 0.458022 -0.879258 0.461456 0.415810 0.417559 -0.858974 0.419709 -0.886149 0.443601 0.440016 -0.880808 0.425794 0.454225 -0.901968 0.435208 0.460863 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 8.8913 0.5743 0.5391 0.5432 8.8771 0.5420 8.8793 0.5385 0.5842 0.5824 8.8590 0.5803 8.8861 0.5564 0.5600 8.8808 0.5742 0.5458 8.9020 0.5648 0.5391 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 -0.8913 0.4257 0.4609 0.4568 -0.8771 0.4580 -0.8793 0.4615 0.4158 0.4176 -0.8590 0.4197 -0.8861 0.4436 0.4400 -0.8808 0.4258 0.4542 -0.9020 0.4352 0.4609 1.6577 0.8014 0.8138 0.8125 1.6507 0.8161 1.6494 0.8128 0.8069 0.8059 1.6745 0.8043 1.6596 0.8227 0.8161 1.6584 0.8009 0.8170 1.6445 0.8155 0.8162 1.6577 0.8014 0.8138 0.8125 1.6507 0.8161 1.6494 0.8128 0.8069 0.8059 1.6745 0.8043 1.6596 0.8227 0.8161 1.6584 0.8009 0.8170 1.6445 0.8155 0.8162 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7972 0.6073 0.1379 0.2002 0.6748 0.6448 0.8070 0.1675 0.1698 0.6425 0.8054 0.1698 0.8042 0.1639 0.7080 0.7386 0.1144 0.7982 0.6516 0.7509 0.6486 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007173278 -533.915465332131 0.33109 0.04654 0.37764 0.52425 -0.10024 0.42401 0.05030 -0.00654 0.04376 0.56948 1.44750 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:.9622,-.1101,1.8316;.8431,.088,2.7615;.5379,.6312,1.3095;2.5328,-.2177,1.0166;-2.6536,1.4605,-.0752;-2.792,.4888,-.1881;-2.8549,-1.1764,-.2915;-1.9241,-1.5042,-.2257;-3.1908,1.7149,.6763;-3.1972,-1.5225,-1.1168;3.2164,-.1598,.3164;3.6048,.7115,.4173;-.2982,-1.9168,-.138;.2228,-1.4234,-.7944;.045,-1.598,.7075;1.3799,-.1843,-1.6463;1.714,-.3697,-2.5247;2.1522,-.2054,-1.0352;-.0074,1.7091,.2424;.3397,1.3895,-.5994;-.9893,1.6858,.1431; 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 385.6651602236 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 3.088e-02 Time for diagonalization 0.006 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 0.012 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:.9622,-.1101,1.8316;.8431,.088,2.7615;.5379,.6312,1.3095;2.5328,-.2177,1.0166;-2.6536,1.4605,-.0752;-2.792,.4888,-.1881;-2.8549,-1.1764,-.2915;-1.9241,-1.5042,-.2257;-3.1908,1.7149,.6763;-3.1972,-1.5225,-1.1168;3.2164,-.1598,.3164;3.6048,.7115,.4173;-.2982,-1.9168,-.138;.2228,-1.4234,-.7944;.045,-1.598,.7075;1.3799,-.1843,-1.6463;1.714,-.3697,-2.5247;2.1522,-.2054,-1.0352;-.0074,1.7091,.2424;.3397,1.3895,-.5994;-.9893,1.6858,.1431; -533.96566711 385.66516022 -919.63082733 -1504.68032319 585.04949585 -1064.74610834 530.78044123 2.00600102 35.000021470877 35.000021470877 70.000042941755 -35.081638494418 -3.125466896343 -38.207105390761 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 -530.3339 -530.3072 -530.3027 -529.8127 -529.7720 -529.7628 -529.7251 -30.6402 -30.2715 -30.1760 -29.9981 -29.8546 -29.4908 -29.3521 -16.6540 -16.3132 -16.0648 -15.9257 -15.7371 -15.6230 -15.5237 -13.2975 -12.8690 -12.4822 -12.3974 -11.6361 -11.6055 -11.0066 -10.2424 -10.2141 -10.0292 -9.7351 -9.7336 -9.5634 -9.4931 2.6559 3.8085 3.9858 4.3738 4.6193 5.8453 6.0874 7.8024 7.8647 8.3675 9.0052 9.1668 9.9577 10.4086 22.0590 22.5077 23.2198 23.4420 23.7203 24.1529 24.8459 24.9476 25.3169 25.4248 26.0528 26.2484 26.7360 27.1394 27.5251 28.1173 28.4128 28.6648 29.0620 29.6415 29.9518 31.0429 31.5154 32.1379 32.3945 32.5750 32.9894 33.2153 33.6993 34.0488 35.0357 35.7324 36.8635 37.1884 38.4966 46.5395 47.2136 48.1862 48.4129 48.4774 48.5149 48.5847 48.6360 48.6941 48.8111 48.9158 48.9504 49.0180 49.1110 49.1919 49.2983 49.4093 49.5263 49.8655 50.5548 50.7099 52.4775 52.7652 53.6531 53.9672 54.1902 54.5569 54.8559 67.4334 67.7424 68.8820 69.4621 69.6312 69.8247 70.2977 73.2629 74.1573 74.6767 75.3305 76.0957 76.2330 77.0200 686.8414 688.5477 691.7210 693.0487 694.9541 695.6301 696.5826 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 -0.891404 0.425636 0.461116 0.456555 -0.876969 0.458055 -0.879330 0.461566 0.415732 0.417504 -0.859041 0.419749 -0.886106 0.443439 0.440216 -0.880661 0.425849 0.454239 -0.902535 0.435483 0.460907 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 8.8914 0.5744 0.5389 0.5434 8.8770 0.5419 8.8793 0.5384 0.5843 0.5825 8.8590 0.5803 8.8861 0.5566 0.5598 8.8807 0.5742 0.5458 8.9025 0.5645 0.5391 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 -0.8914 0.4256 0.4611 0.4566 -0.8770 0.4581 -0.8793 0.4616 0.4157 0.4175 -0.8590 0.4197 -0.8861 0.4434 0.4402 -0.8807 0.4258 0.4542 -0.9025 0.4355 0.4609 1.6577 0.8015 0.8136 0.8127 1.6508 0.8161 1.6493 0.8127 0.8070 0.8059 1.6743 0.8043 1.6596 0.8228 0.8159 1.6589 0.8008 0.8169 1.6438 0.8154 0.8162 1.6577 0.8015 0.8136 0.8127 1.6508 0.8161 1.6493 0.8127 0.8070 0.8059 1.6743 0.8043 1.6596 0.8228 0.8159 1.6589 0.8008 0.8169 1.6438 0.8154 0.8162 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7972 0.6071 0.1383 0.2001 0.6746 0.6449 0.8071 0.1675 0.1697 0.6424 0.8055 0.1697 0.8042 0.1639 0.7081 0.7387 0.1143 0.7981 0.6515 0.7502 0.6486 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007175629 -533.915473501001 0.34140 0.04477 0.38617 0.51952 -0.10028 0.41924 0.05720 -0.00803 0.04917 0.57211 1.45418 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:.9631,-.1103,1.8324;.8412,.0864,2.762;.539,.6304,1.3098;2.5361,-.2187,1.0154;-2.6532,1.4606,-.0748;-2.7907,.4894,-.1917;-2.8589,-1.178,-.2926;-1.9284,-1.5056,-.2242;-3.1883,1.7094,.6794;-3.1975,-1.5221,-1.1198;3.2198,-.1576,.3159;3.604,.7149,.418;-.3003,-1.9162,-.1366;.2197,-1.423,-.7939;.0436,-1.5963,.7082;1.3796,-.1839,-1.6472;1.7154,-.3764,-2.5231;2.1517,-.2024,-1.0363;-.0055,1.7112,.2423;.3405,1.3929,-.6005;-.9875,1.686,.1442; 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 385.4949074811 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 3.095e-02 Time for diagonalization 0.006 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 0.014 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:.9631,-.1103,1.8324;.8412,.0864,2.762;.539,.6304,1.3098;2.5361,-.2187,1.0154;-2.6532,1.4606,-.0748;-2.7907,.4894,-.1917;-2.8589,-1.178,-.2926;-1.9284,-1.5056,-.2242;-3.1883,1.7094,.6794;-3.1975,-1.5221,-1.1198;3.2198,-.1576,.3159;3.604,.7149,.418;-.3003,-1.9162,-.1366;.2197,-1.423,-.7939;.0436,-1.5963,.7082;1.3796,-.1839,-1.6472;1.7154,-.3764,-2.5231;2.1517,-.2024,-1.0363;-.0055,1.7112,.2423;.3405,1.3929,-.6005;-.9875,1.686,.1442; -533.96559003 385.49490748 -919.46049751 -1504.32781937 584.86732186 -1064.74878979 530.78319976 2.00599565 35.000020704400 35.000020704400 70.000041408800 -35.081899000687 -3.125347324400 -38.207246325087 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 -530.3372 -530.3076 -530.3051 -529.8161 -529.7754 -529.7661 -529.7325 -30.6438 -30.2772 -30.1818 -30.0057 -29.8604 -29.4973 -29.3607 -16.6541 -16.3140 -16.0660 -15.9282 -15.7389 -15.6253 -15.5271 -13.2985 -12.8724 -12.4863 -12.4031 -11.6415 -11.6138 -11.0169 -10.2430 -10.2180 -10.0344 -9.7396 -9.7384 -9.5681 -9.4976 2.6520 3.8072 3.9842 4.3757 4.6196 5.8413 6.0800 7.7945 7.8542 8.3578 8.9918 9.1517 9.9415 10.3917 22.0547 22.5082 23.2188 23.4437 23.7258 24.1482 24.8554 24.9540 25.3230 25.4346 26.0607 26.2567 26.7480 27.1409 27.5295 28.1176 28.4109 28.6690 29.0545 29.6416 29.9468 31.0317 31.4991 32.1377 32.3704 32.5782 32.9698 33.2113 33.7038 34.0284 35.0228 35.7312 36.8697 37.1880 38.4892 46.5298 47.2072 48.1765 48.4110 48.4739 48.5073 48.5726 48.6342 48.6865 48.8029 48.9103 48.9463 49.0123 49.1057 49.1842 49.2940 49.4033 49.5174 49.8579 50.5493 50.6976 52.4714 52.7443 53.6578 53.9676 54.1889 54.5664 54.8597 67.4193 67.7231 68.8667 69.4504 69.6190 69.8099 70.2936 73.2654 74.1434 74.6526 75.3225 76.0710 76.1992 76.9709 686.8352 688.5369 691.6970 693.0366 694.9354 695.6044 696.5613 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 -0.891362 0.425701 0.460930 0.456469 -0.876655 0.457708 -0.879078 0.461386 0.415809 0.417523 -0.858809 0.419792 -0.886027 0.443213 0.440127 -0.880444 0.425863 0.453905 -0.902254 0.435494 0.460708 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 8.8914 0.5743 0.5391 0.5435 8.8767 0.5423 8.8791 0.5386 0.5842 0.5825 8.8588 0.5802 8.8860 0.5568 0.5599 8.8804 0.5741 0.5461 8.9023 0.5645 0.5393 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 -0.8914 0.4257 0.4609 0.4565 -0.8767 0.4577 -0.8791 0.4614 0.4158 0.4175 -0.8588 0.4198 -0.8860 0.4432 0.4401 -0.8804 0.4259 0.4539 -0.9023 0.4355 0.4607 1.6576 0.8014 0.8138 0.8127 1.6512 0.8165 1.6497 0.8128 0.8069 0.8059 1.6746 0.8042 1.6596 0.8230 0.8160 1.6590 0.8008 0.8173 1.6441 0.8152 0.8164 1.6576 0.8014 0.8138 0.8127 1.6512 0.8165 1.6497 0.8128 0.8069 0.8059 1.6746 0.8042 1.6596 0.8230 0.8160 1.6590 0.8008 0.8173 1.6441 0.8152 0.8164 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7972 0.6077 0.1375 0.1997 0.6754 0.6455 0.8071 0.1673 0.1696 0.6430 0.8055 0.1693 0.8042 0.1635 0.7086 0.7386 0.1140 0.7982 0.6523 0.7505 0.6490 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007171369 -533.915474527859 0.34093 0.04469 0.38563 0.51060 -0.09804 0.41256 0.05750 -0.00795 0.04955 0.56689 1.44092 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:.963,-.1103,1.8321;.8417,.0864,2.7618;.5373,.6297,1.3097;2.5357,-.2199,1.0161;-2.6536,1.4609,-.0778;-2.7915,.4894,-.1919;-2.8577,-1.1785,-.29;-1.927,-1.506,-.2232;-3.1898,1.7121,.6753;-3.1987,-1.5251,-1.1153;3.2191,-.1603,.3161;3.6068,.7108,.4191;-.2989,-1.917,-.137;.2199,-1.4229,-.7945;.0452,-1.5969,.7077;1.379,-.1817,-1.6467;1.7143,-.3703,-2.524;2.1516,-.2017,-1.0363;-.0062,1.7114,.2427;.3411,1.3939,-.5998;-.988,1.6867,.143; 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 385.5025401589 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 3.096e-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:.963,-.1103,1.8321;.8417,.0864,2.7618;.5373,.6297,1.3097;2.5357,-.2199,1.0161;-2.6536,1.4609,-.0778;-2.7915,.4894,-.1919;-2.8577,-1.1785,-.29;-1.927,-1.506,-.2232;-3.1898,1.7121,.6753;-3.1987,-1.5251,-1.1153;3.2191,-.1603,.3161;3.6068,.7108,.4191;-.2989,-1.917,-.137;.2199,-1.4229,-.7945;.0452,-1.5969,.7077;1.379,-.1817,-1.6467;1.7143,-.3703,-2.524;2.1516,-.2017,-1.0363;-.0062,1.7114,.2427;.3411,1.3939,-.5998;-.988,1.6867,.143; -533.96560814 385.50254016 -919.46814830 -1504.34786636 584.87971806 -1064.74596399 530.78035585 2.00600107 35.000020487020 35.000020487020 70.000040974041 -35.081554953281 -3.125331112311 -38.206886065592 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 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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 -530.3358 -530.3056 -530.3039 -529.8148 -529.7740 -529.7650 -529.7295 -30.6406 -30.2740 -30.1786 -30.0022 -29.8580 -29.4948 -29.3580 -16.6515 -16.3113 -16.0641 -15.9247 -15.7358 -15.6229 -15.5253 -13.2971 -12.8701 -12.4837 -12.4010 -11.6395 -11.6113 -11.0141 -10.2420 -10.2162 -10.0315 -9.7376 -9.7365 -9.5665 -9.4963 2.6533 3.8065 3.9839 4.3748 4.6185 5.8423 6.0826 7.7946 7.8569 8.3580 8.9931 9.1547 9.9424 10.3922 22.0566 22.5089 23.2234 23.4433 23.7244 24.1516 24.8534 24.9555 25.3237 25.4290 26.0601 26.2573 26.7468 27.1414 27.5292 28.1174 28.4113 28.6667 29.0589 29.6443 29.9454 31.0323 31.5047 32.1339 32.3739 32.5728 32.9709 33.2114 33.6987 34.0323 35.0266 35.7298 36.8736 37.1870 38.4885 46.5310 47.2075 48.1805 48.4123 48.4758 48.5107 48.5763 48.6359 48.6896 48.8050 48.9127 48.9490 49.0143 49.1076 49.1866 49.2960 49.4066 49.5193 49.8583 50.5524 50.7008 52.4739 52.7543 53.6575 53.9681 54.1924 54.5657 54.8597 67.4140 67.7275 68.8701 69.4474 69.6136 69.8083 70.2926 73.2549 74.1417 74.6548 75.3115 76.0727 76.1992 76.9698 686.8352 688.5383 691.6968 693.0367 694.9350 695.6058 696.5623 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 -0.891366 0.425691 0.460990 0.456493 -0.876597 0.457731 -0.879108 0.461361 0.415742 0.417486 -0.858846 0.419725 -0.885953 0.443240 0.440152 -0.880396 0.425791 0.453980 -0.902308 0.435506 0.460684 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 8.8914 0.5743 0.5390 0.5435 8.8766 0.5423 8.8791 0.5386 0.5843 0.5825 8.8588 0.5803 8.8860 0.5568 0.5598 8.8804 0.5742 0.5460 8.9023 0.5645 0.5393 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 -0.8914 0.4257 0.4610 0.4565 -0.8766 0.4577 -0.8791 0.4614 0.4157 0.4175 -0.8588 0.4197 -0.8860 0.4432 0.4402 -0.8804 0.4258 0.4540 -0.9023 0.4355 0.4607 1.6576 0.8014 0.8138 0.8127 1.6512 0.8164 1.6496 0.8129 0.8069 0.8059 1.6745 0.8043 1.6597 0.8229 0.8160 1.6591 0.8008 0.8172 1.6441 0.8153 0.8164 1.6576 0.8014 0.8138 0.8127 1.6512 0.8164 1.6496 0.8129 0.8069 0.8059 1.6745 0.8043 1.6597 0.8229 0.8160 1.6591 0.8008 0.8172 1.6441 0.8153 0.8164 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7972 0.6076 0.1376 0.1998 0.6753 0.6456 0.8071 0.1673 0.1694 0.6430 0.8055 0.1694 0.8043 0.1635 0.7087 0.7386 0.1139 0.7982 0.6523 0.7503 0.6491 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007170869 -533.915478592726 0.34057 0.04493 0.38550 0.51369 -0.09868 0.41501 0.05711 -0.00785 0.04926 0.56857 1.44519 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:.963,-.1103,1.8321;.8417,.0864,2.7618;.5373,.6297,1.3097;2.5357,-.2199,1.0161;-2.6536,1.4609,-.0778;-2.7915,.4894,-.1919;-2.8577,-1.1785,-.29;-1.927,-1.506,-.2232;-3.1898,1.7121,.6753;-3.1987,-1.5251,-1.1153;3.2191,-.1603,.3161;3.6068,.7108,.4191;-.2989,-1.917,-.137;.2199,-1.4229,-.7945;.0452,-1.5969,.7077;1.379,-.1817,-1.6467;1.7143,-.3703,-2.524;2.1516,-.2017,-1.0363;-.0062,1.7114,.2427;.3411,1.3939,-.5998;-.988,1.6867,.143; 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 385.5025401589 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 3.096e-02 Time for diagonalization 0.007 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 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:.963,-.1103,1.8321;.8417,.0864,2.7618;.5373,.6297,1.3097;2.5357,-.2199,1.0161;-2.6536,1.4609,-.0778;-2.7915,.4894,-.1919;-2.8577,-1.1785,-.29;-1.927,-1.506,-.2232;-3.1898,1.7121,.6753;-3.1987,-1.5251,-1.1153;3.2191,-.1603,.3161;3.6068,.7108,.4191;-.2989,-1.917,-.137;.2199,-1.4229,-.7945;.0452,-1.5969,.7077;1.379,-.1817,-1.6467;1.7143,-.3703,-2.524;2.1516,-.2017,-1.0363;-.0062,1.7114,.2427;.3411,1.3939,-.5998;-.988,1.6867,.143; -533.96562204 385.50254016 -919.46816220 -1504.34874624 584.88058405 -1064.74686176 530.78123972 2.00599943 35.000020487275 35.000020487275 70.000040974550 -35.081580530631 -3.125332074896 -38.206912605527 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 -530.3383 -530.3069 -530.3043 -529.8158 -529.7747 -529.7676 -529.7295 -30.6411 -30.2744 -30.1791 -30.0028 -29.8585 -29.4951 -29.3584 -16.6519 -16.3117 -16.0645 -15.9251 -15.7363 -15.6231 -15.5255 -13.2975 -12.8706 -12.4841 -12.4015 -11.6398 -11.6119 -11.0146 -10.2425 -10.2167 -10.0321 -9.7381 -9.7370 -9.5669 -9.4967 2.6531 3.8063 3.9838 4.3747 4.6183 5.8421 6.0825 7.7943 7.8566 8.3577 8.9927 9.1545 9.9422 10.3919 22.0564 22.5087 23.2232 23.4431 23.7242 24.1514 24.8531 24.9553 25.3234 25.4287 26.0597 26.2570 26.7466 27.1412 27.5289 28.1171 28.4109 28.6663 29.0585 29.6440 29.9451 31.0318 31.5043 32.1335 32.3735 32.5723 32.9704 33.2110 33.6982 34.0318 35.0262 35.7295 36.8733 37.1868 38.4881 46.5305 47.2071 48.1800 48.4121 48.4754 48.5104 48.5758 48.6353 48.6893 48.8046 48.9123 48.9486 49.0141 49.1073 49.1862 49.2955 49.4063 49.5189 49.8579 50.5522 50.7004 52.4735 52.7539 53.6572 53.9676 54.1919 54.5654 54.8593 67.4138 67.7271 68.8699 69.4470 69.6130 69.8079 70.2924 73.2545 74.1413 74.6543 75.3111 76.0726 76.1990 76.9693 686.8340 688.5372 691.6958 693.0353 694.9336 695.6049 696.5616 -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 -0.891367 0.425694 0.460990 0.456499 -0.876629 0.457742 -0.879118 0.461366 0.415758 0.417492 -0.858864 0.419735 -0.885957 0.443244 0.440155 -0.880428 0.425807 0.453992 -0.902304 0.435508 0.460686 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 8.8914 0.5743 0.5390 0.5435 8.8766 0.5423 8.8791 0.5386 0.5842 0.5825 8.8589 0.5803 8.8860 0.5568 0.5598 8.8804 0.5742 0.5460 8.9023 0.5645 0.5393 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 -0.8914 0.4257 0.4610 0.4565 -0.8766 0.4577 -0.8791 0.4614 0.4158 0.4175 -0.8589 0.4197 -0.8860 0.4432 0.4402 -0.8804 0.4258 0.4540 -0.9023 0.4355 0.4607 1.6576 0.8014 0.8138 0.8127 1.6512 0.8164 1.6496 0.8129 0.8069 0.8059 1.6745 0.8043 1.6597 0.8229 0.8160 1.6590 0.8008 0.8172 1.6441 0.8153 0.8164 1.6576 0.8014 0.8138 0.8127 1.6512 0.8164 1.6496 0.8129 0.8069 0.8059 1.6745 0.8043 1.6597 0.8229 0.8160 1.6590 0.8008 0.8172 1.6441 0.8153 0.8164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7972 0.6076 0.1376 0.1998 0.6753 0.6456 0.8071 0.1673 0.1694 0.6430 0.8055 0.1694 0.8043 0.1635 0.7087 0.7386 0.1139 0.7982 0.6522 0.7503 0.6491 0 1 0 2 0 3 2 18 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007170869 -533.915492494514 0.34057 0.04493 0.38551 0.51369 -0.09868 0.41502 0.05711 -0.00783 0.04928 0.56858 1.44522