Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1204,2.0609,-1.3947;-.2329,1.701,-1.5373;-1.0883,2.4508,-.5208;1.9241,.4829,-2.2905;1.6068,.4977,1.3731;1.7455,.658,.43;-.1076,-1.76,-1.0692;-.4165,-2.4162,-1.6967;1.6191,-.475,1.4569;-.9327,-1.2553,-.7501;1.3121,.5036,-1.5542;.8692,-.3705,-1.5199;1.3617,-2.2659,1.2391;2.1541,-2.7457,.9947;.8059,-2.2452,.439;-2.083,-.3389,-.3084;-1.8121,.0389,.555;-2.014,.4464,-.8827;-.9591,1.1239,1.6977;.0106,.9273,1.6431;-1.1877,1.0916,2.6273; 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 396.5749795094 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 2.874e-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:-1.1204,2.0609,-1.3947;-.2329,1.701,-1.5373;-1.0883,2.4508,-.5208;1.9241,.4829,-2.2905;1.6068,.4977,1.3731;1.7455,.658,.43;-.1076,-1.76,-1.0692;-.4165,-2.4162,-1.6967;1.6191,-.475,1.4569;-.9327,-1.2553,-.7501;1.3121,.5036,-1.5542;.8692,-.3705,-1.5199;1.3617,-2.2659,1.2391;2.1541,-2.7457,.9947;.8059,-2.2452,.439;-2.083,-.3389,-.3084;-1.8121,.0389,.555;-2.014,.4464,-.8827;-.9591,1.1239,1.6977;.0106,.9273,1.6431;-1.1877,1.0916,2.6273; -533.96710747 396.57497951 -930.54208698 -1526.27565185 595.73356488 -1064.74450308 530.77739562 2.00600951 34.999955690207 34.999955690207 69.999911380414 -35.078406722809 -3.125223371508 -38.203630094317 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 -530.6941 -530.6526 -530.1813 -529.8230 -529.8187 -529.8057 -529.7184 -30.8752 -30.4872 -30.2286 -30.0707 -29.8607 -29.5650 -29.4055 -16.9625 -16.4156 -16.1653 -15.8729 -15.7031 -15.5876 -15.4348 -13.5452 -13.0113 -12.6046 -12.1113 -11.9120 -11.8411 -11.1355 -10.5598 -10.4467 -9.9441 -9.8383 -9.7556 -9.5641 -9.4571 2.4469 3.6645 3.8874 4.1762 5.1399 6.0251 6.3629 7.4312 7.6528 8.4223 8.5645 8.8158 9.8589 10.0233 21.7403 22.6027 22.9244 23.4510 23.8261 23.9419 24.3377 24.8063 25.5476 25.6547 26.2342 26.5585 26.9360 27.3231 27.7683 27.9391 28.2720 28.8061 29.0304 29.7083 30.3609 30.6432 30.9845 31.4181 32.0350 32.2944 32.6466 33.5838 34.0337 34.5265 35.2987 35.9073 37.1995 38.0818 38.4571 46.4211 47.5895 47.9217 48.0204 48.1278 48.3104 48.3590 48.4871 48.6318 48.7581 48.8382 48.9100 49.0314 49.1333 49.1670 49.2766 49.2905 49.5756 49.8865 50.1280 51.5780 52.0877 52.4450 53.2982 53.7242 54.5504 54.8797 55.1108 66.5937 67.5873 68.4625 68.6917 69.2255 69.9278 70.3669 73.2035 73.6275 73.7777 74.4181 74.6175 76.0399 77.2637 686.6703 689.1119 691.0198 692.3772 694.1183 695.5171 696.4201 -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 -0.861056 0.437124 0.426731 0.427795 -0.889412 0.434018 -0.896947 0.429825 0.445637 0.473927 -0.872826 0.454444 -0.857955 0.414965 0.448788 -0.895552 0.452077 0.444683 -0.890950 0.454640 0.420046 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 8.8611 0.5629 0.5733 0.5722 8.8894 0.5660 8.8969 0.5702 0.5544 0.5261 8.8728 0.5456 8.8580 0.5850 0.5512 8.8956 0.5479 0.5553 8.8910 0.5454 0.5800 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 -0.8611 0.4371 0.4267 0.4278 -0.8894 0.4340 -0.8969 0.4298 0.4456 0.4739 -0.8728 0.4544 -0.8580 0.4150 0.4488 -0.8956 0.4521 0.4447 -0.8910 0.4546 0.4200 1.6633 0.8239 0.8092 0.7992 1.6564 0.8223 1.6661 0.7976 0.8242 0.7995 1.6693 0.8152 1.6625 0.8079 0.8170 1.6712 0.8194 0.8213 1.6366 0.8211 0.8049 1.6633 0.8239 0.8092 0.7992 1.6564 0.8223 1.6661 0.7976 0.8242 0.7995 1.6693 0.8152 1.6625 0.8079 0.8170 1.6712 0.8194 0.8213 1.6366 0.8211 0.8049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7260 0.7869 0.1206 0.7966 0.7398 0.6911 0.1802 0.7938 0.5644 0.1454 0.1202 0.1332 0.2336 0.6628 0.8082 0.6939 0.6804 0.7048 0.1400 0.6395 0.8033 0 1 0 2 0 17 3 10 4 5 4 8 4 19 6 7 6 9 6 11 6 14 8 12 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007611143 -533.915705339862 1.18454 -0.15252 1.03202 -1.12637 0.07504 -1.05133 -0.84791 0.01707 -0.83084 1.69135 4.29907 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1222,2.0717,-1.4047;-.241,1.6953,-1.5485;-1.0916,2.432,-.5139;1.9223,.4868,-2.2895;1.6077,.4951,1.3762;1.7476,.6583,.4337;-.1077,-1.7613,-1.067;-.4105,-2.4178,-1.6975;1.6181,-.4779,1.4578;-.9361,-1.2541,-.7613;1.3144,.5048,-1.5493;.8653,-.3666,-1.5216;1.36,-2.267,1.2384;2.1536,-2.7451,.9949;.8039,-2.2489,.4384;-2.0813,-.3358,-.3073;-1.8104,.0385,.5579;-2.0049,.449,-.8819;-.9601,1.12,1.7009;.0093,.9266,1.6429;-1.1819,1.1068,2.6328; 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 396.3615632670 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 2.876e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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:-1.1222,2.0717,-1.4047;-.241,1.6953,-1.5485;-1.0916,2.432,-.5139;1.9223,.4868,-2.2895;1.6077,.4951,1.3762;1.7476,.6583,.4337;-.1077,-1.7613,-1.067;-.4105,-2.4178,-1.6975;1.6181,-.4779,1.4578;-.9361,-1.2541,-.7613;1.3144,.5048,-1.5493;.8653,-.3666,-1.5216;1.36,-2.267,1.2384;2.1536,-2.7451,.9949;.8039,-2.2489,.4384;-2.0813,-.3358,-.3073;-1.8104,.0385,.5579;-2.0049,.449,-.8819;-.9601,1.12,1.7009;.0093,.9266,1.6429;-1.1819,1.1068,2.6328; -533.96716928 396.36156327 -930.32873254 -1525.82763414 595.49890160 -1064.73344553 530.76627625 2.00603070 34.999947121180 34.999947121180 69.999894242360 -35.076696448945 -3.125021951074 -38.201718400019 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 -530.7113 -530.6702 -530.1769 -529.8461 -529.8397 -529.8326 -529.7143 -30.8878 -30.5008 -30.2270 -30.0820 -29.8561 -29.5686 -29.4162 -16.9689 -16.4195 -16.1715 -15.8962 -15.6859 -15.5884 -15.4580 -13.5485 -13.0311 -12.6125 -12.1212 -11.9107 -11.8422 -11.1463 -10.5672 -10.4628 -9.9403 -9.8530 -9.7715 -9.5679 -9.4796 2.4306 3.6500 3.8691 4.1687 5.1247 6.0271 6.3376 7.3915 7.6536 8.3977 8.5545 8.8177 9.8523 10.0029 21.7431 22.5986 22.9518 23.4484 23.8014 23.9439 24.3325 24.7906 25.5375 25.6419 26.2469 26.5586 26.9129 27.3118 27.7496 27.9315 28.2710 28.7725 28.9623 29.7068 30.3381 30.6100 30.9660 31.4018 32.0258 32.2776 32.6125 33.5565 34.0190 34.5409 35.3124 35.9246 37.1940 38.1085 38.5164 46.3978 47.5866 47.9162 48.0220 48.1117 48.2955 48.3438 48.4869 48.6213 48.7635 48.8348 48.9144 49.0317 49.1168 49.1514 49.2642 49.2735 49.6033 49.8807 50.1110 51.5555 52.1072 52.4067 53.2951 53.7312 54.5098 54.8576 55.1163 66.5670 67.5876 68.3691 68.7105 69.1514 69.9054 70.3608 73.1945 73.5783 73.6949 74.3989 74.6332 76.0122 77.2262 686.6429 689.0965 691.0278 692.3660 694.1131 695.5047 696.4080 -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 -0.859893 0.436200 0.426269 0.427973 -0.889721 0.434244 -0.896513 0.429603 0.445803 0.473765 -0.872336 0.453845 -0.857894 0.414842 0.449130 -0.895271 0.452804 0.442946 -0.891501 0.454836 0.420870 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 8.8599 0.5638 0.5737 0.5720 8.8897 0.5658 8.8965 0.5704 0.5542 0.5262 8.8723 0.5462 8.8579 0.5852 0.5509 8.8953 0.5472 0.5571 8.8915 0.5452 0.5791 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 -0.8599 0.4362 0.4263 0.4280 -0.8897 0.4342 -0.8965 0.4296 0.4458 0.4738 -0.8723 0.4538 -0.8579 0.4148 0.4491 -0.8953 0.4528 0.4429 -0.8915 0.4548 0.4209 1.6647 0.8248 0.8101 0.7990 1.6563 0.8220 1.6665 0.7977 0.8241 0.7995 1.6699 0.8157 1.6627 0.8079 0.8166 1.6708 0.8187 0.8232 1.6366 0.8212 0.8045 1.6647 0.8248 0.8101 0.7990 1.6563 0.8220 1.6665 0.7977 0.8241 0.7995 1.6699 0.8157 1.6627 0.8079 0.8166 1.6708 0.8187 0.8232 1.6366 0.8212 0.8045 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7264 0.7864 0.1223 0.7964 0.7399 0.6908 0.1805 0.7940 0.5650 0.1453 0.1200 0.1335 0.2332 0.6634 0.8083 0.6938 0.6800 0.7048 0.1397 0.6393 0.8027 0 1 0 2 0 17 3 10 4 5 4 8 4 19 6 7 6 9 6 11 6 14 8 12 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007608181 -533.915767275158 1.18403 -0.15042 1.03360 -1.14200 0.07437 -1.06763 -0.85756 0.02401 -0.83356 1.70381 4.33075 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1259,2.071,-1.4077;-.2433,1.6999,-1.5575;-1.094,2.4204,-.5105;1.9204,.4938,-2.2892;1.6092,.4919,1.3787;1.7503,.6577,.4369;-.1058,-1.762,-1.0707;-.4142,-2.4169,-1.7001;1.6171,-.4814,1.4582;-.9307,-1.2569,-.7536;1.3114,.5089,-1.5496;.8741,-.3681,-1.517;1.3579,-2.269,1.237;2.1528,-2.7453,.994;.8027,-2.2506,.4362;-2.0782,-.3352,-.308;-1.8132,.0397,.559;-2.0057,.4493,-.8836;-.959,1.1181,1.7003;.0088,.9193,1.6455;-1.1799,1.1259,2.6329; 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 396.3291755405 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 2.884e-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 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1259,2.071,-1.4077;-.2433,1.6999,-1.5575;-1.094,2.4204,-.5105;1.9204,.4938,-2.2892;1.6092,.4919,1.3787;1.7503,.6577,.4369;-.1058,-1.762,-1.0707;-.4142,-2.4169,-1.7001;1.6171,-.4814,1.4582;-.9307,-1.2569,-.7536;1.3114,.5089,-1.5496;.8741,-.3681,-1.517;1.3579,-2.269,1.237;2.1528,-2.7453,.994;.8027,-2.2506,.4362;-2.0782,-.3352,-.308;-1.8132,.0397,.559;-2.0057,.4493,-.8836;-.959,1.1181,1.7003;.0088,.9193,1.6455;-1.1799,1.1259,2.6329; -533.96723596 396.32917554 -930.29641150 -1525.77054587 595.47413437 -1064.72773916 530.76050320 2.00604177 34.999938810074 34.999938810074 69.999877620147 -35.076003285609 -3.124963635831 -38.200966921440 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 -530.7074 -530.6642 -530.1824 -529.8487 -529.8363 -529.8243 -529.7178 -30.8813 -30.4962 -30.2290 -30.0797 -29.8444 -29.5572 -29.4162 -16.9637 -16.4195 -16.1703 -15.9019 -15.6632 -15.5924 -15.4585 -13.5451 -13.0298 -12.6098 -12.1202 -11.9082 -11.8321 -11.1400 -10.5687 -10.4535 -9.9445 -9.8490 -9.7716 -9.5694 -9.4713 2.4327 3.6501 3.8659 4.1684 5.1256 6.0159 6.3436 7.3886 7.6475 8.3958 8.5605 8.8147 9.8517 10.0047 21.7376 22.6018 22.9581 23.4470 23.7999 23.9512 24.3302 24.8099 25.5245 25.6373 26.2374 26.5555 26.9127 27.3116 27.7475 27.9255 28.2691 28.7622 28.9588 29.7044 30.3328 30.5928 30.9740 31.3991 32.0231 32.2870 32.6253 33.5682 33.9918 34.5342 35.3104 35.9388 37.1772 38.1131 38.5234 46.3810 47.5924 47.9154 48.0263 48.1129 48.3010 48.3479 48.4914 48.6203 48.7651 48.8377 48.9203 49.0319 49.1258 49.1677 49.2651 49.2678 49.6147 49.8944 50.1211 51.5600 52.1343 52.3846 53.2991 53.7339 54.5005 54.8664 55.0908 66.5206 67.5814 68.3571 68.6994 69.1250 69.8923 70.3505 73.1421 73.5869 73.6945 74.4065 74.6258 76.0142 77.2059 686.6453 689.0880 691.0223 692.3515 694.0918 695.5095 696.3860 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 -0.859760 0.436457 0.425727 0.427730 -0.889497 0.433985 -0.896709 0.429858 0.445757 0.474013 -0.872259 0.454015 -0.857866 0.414956 0.449001 -0.895865 0.453062 0.443121 -0.891663 0.454957 0.420979 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 8.8598 0.5635 0.5743 0.5723 8.8895 0.5660 8.8967 0.5701 0.5542 0.5260 8.8723 0.5460 8.8579 0.5850 0.5510 8.8959 0.5469 0.5569 8.8917 0.5450 0.5790 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 -0.8598 0.4365 0.4257 0.4277 -0.8895 0.4340 -0.8967 0.4299 0.4458 0.4740 -0.8723 0.4540 -0.8579 0.4150 0.4490 -0.8959 0.4531 0.4431 -0.8917 0.4550 0.4210 1.6651 0.8245 0.8109 0.7992 1.6563 0.8221 1.6664 0.7976 0.8241 0.7994 1.6699 0.8155 1.6628 0.8078 0.8168 1.6700 0.8183 0.8232 1.6364 0.8211 0.8044 1.6651 0.8245 0.8109 0.7992 1.6563 0.8221 1.6664 0.7976 0.8241 0.7994 1.6699 0.8155 1.6628 0.8078 0.8168 1.6700 0.8183 0.8232 1.6364 0.8211 0.8044 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7265 0.7862 0.1227 0.7966 0.7404 0.6905 0.1804 0.7938 0.5655 0.1446 0.1204 0.1338 0.2325 0.6639 0.8082 0.6935 0.6802 0.7044 0.1389 0.6392 0.8026 0 1 0 2 0 17 3 10 4 5 4 8 4 19 6 7 6 9 6 11 6 14 8 12 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007606112 -533.915801228194 1.18713 -0.15057 1.03656 -1.13255 0.07220 -1.06035 -0.83977 0.02047 -0.81930 1.69412 4.30611 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1302,2.065,-1.4047;-.2451,1.7022,-1.5598;-1.0932,2.4191,-.5108;1.9197,.4979,-2.2887;1.61,.4879,1.3826;1.7523,.6571,.4416;-.1039,-1.7629,-1.0719;-.4127,-2.4171,-1.7019;1.6164,-.4857,1.4588;-.9284,-1.258,-.7546;1.312,.5114,-1.548;.8718,-.3641,-1.5196;1.3564,-2.2717,1.2361;2.1521,-2.7468,.9934;.802,-2.2525,.4347;-2.0769,-.3372,-.307;-1.8129,.0384,.5599;-2.0082,.4463,-.8842;-.9577,1.119,1.6983;.0098,.9184,1.6466;-1.1786,1.1434,2.6308; 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 396.3678686477 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 2.884e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1302,2.065,-1.4047;-.2451,1.7022,-1.5598;-1.0932,2.4191,-.5108;1.9197,.4979,-2.2887;1.61,.4879,1.3826;1.7523,.6571,.4416;-.1039,-1.7629,-1.0719;-.4127,-2.4171,-1.7019;1.6164,-.4857,1.4588;-.9284,-1.258,-.7546;1.312,.5114,-1.548;.8718,-.3641,-1.5196;1.3564,-2.2717,1.2361;2.1521,-2.7468,.9934;.802,-2.2525,.4347;-2.0769,-.3372,-.307;-1.8129,.0384,.5599;-2.0082,.4463,-.8842;-.9577,1.119,1.6983;.0098,.9184,1.6466;-1.1786,1.1434,2.6308; -533.96726983 396.36786865 -930.33513848 -1525.86127195 595.52613347 -1064.73145634 530.76418652 2.00603485 34.999938578067 34.999938578067 69.999877156134 -35.076529922570 -3.125012512096 -38.201542434667 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 -530.7023 -530.6599 -530.1750 -529.8419 -529.8282 -529.8206 -529.7106 -30.8762 -30.4920 -30.2219 -30.0742 -29.8483 -29.5519 -29.4076 -16.9579 -16.4140 -16.1634 -15.8973 -15.6673 -15.5876 -15.4550 -13.5375 -13.0217 -12.6076 -12.1131 -11.8969 -11.8429 -11.1271 -10.5621 -10.4522 -9.9373 -9.8406 -9.7704 -9.5637 -9.4647 2.4391 3.6555 3.8730 4.1741 5.1301 6.0185 6.3558 7.3839 7.6579 8.3872 8.5732 8.8218 9.8609 10.0148 21.7360 22.6178 22.9680 23.4551 23.8005 23.9475 24.3368 24.8204 25.5225 25.6459 26.2207 26.5560 26.9237 27.3113 27.7529 27.9286 28.2693 28.7683 28.9767 29.7138 30.3372 30.5939 30.9777 31.4045 32.0315 32.2910 32.6544 33.5851 33.9923 34.5320 35.3110 35.9504 37.1667 38.1035 38.4976 46.3844 47.6019 47.9233 48.0328 48.1157 48.3088 48.3523 48.5005 48.6285 48.7686 48.8351 48.9290 49.0336 49.1316 49.1768 49.2690 49.2776 49.6076 49.9070 50.1252 51.5620 52.1567 52.4008 53.3054 53.7414 54.4992 54.8683 55.0528 66.4909 67.5888 68.3871 68.7121 69.1153 69.9041 70.3588 73.1428 73.5903 73.7088 74.4324 74.6424 76.0139 77.2063 686.6518 689.0959 691.0136 692.3317 694.0963 695.5158 696.3853 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 -0.860030 0.436369 0.425965 0.427518 -0.889532 0.433915 -0.896637 0.429758 0.445881 0.474008 -0.872092 0.453859 -0.857824 0.414899 0.449141 -0.896283 0.453351 0.443655 -0.891788 0.455001 0.420867 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 8.8600 0.5636 0.5740 0.5725 8.8895 0.5661 8.8966 0.5702 0.5541 0.5260 8.8721 0.5461 8.8578 0.5851 0.5509 8.8963 0.5466 0.5563 8.8918 0.5450 0.5791 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 -0.8600 0.4364 0.4260 0.4275 -0.8895 0.4339 -0.8966 0.4298 0.4459 0.4740 -0.8721 0.4539 -0.8578 0.4149 0.4491 -0.8963 0.4534 0.4437 -0.8918 0.4550 0.4209 1.6649 0.8245 0.8108 0.7993 1.6562 0.8221 1.6664 0.7976 0.8241 0.7994 1.6698 0.8157 1.6630 0.8079 0.8166 1.6698 0.8179 0.8226 1.6362 0.8210 0.8045 1.6649 0.8245 0.8108 0.7993 1.6562 0.8221 1.6664 0.7976 0.8241 0.7994 1.6698 0.8157 1.6630 0.8079 0.8166 1.6698 0.8179 0.8226 1.6362 0.8210 0.8045 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7269 0.7858 0.1224 0.7968 0.7409 0.6901 0.1804 0.7939 0.5656 0.1443 0.1205 0.1342 0.2324 0.6643 0.8082 0.6933 0.6804 0.7040 0.1383 0.6392 0.8027 0 1 0 2 0 17 3 10 4 5 4 8 4 19 6 7 6 9 6 11 6 14 8 12 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007604080 -533.915819561117 1.18674 -0.15113 1.03561 -1.10233 0.06885 -1.03348 -0.85285 0.02300 -0.82985 1.68203 4.27538 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1403,2.0616,-1.4037;-.2549,1.7013,-1.5613;-1.0989,2.4086,-.5088;1.9208,.506,-2.2885;1.6121,.4776,1.3923;1.7566,.6527,.453;-.1007,-1.7635,-1.0757;-.4094,-2.4166,-1.7067;1.6125,-.4968,1.4625;-.9251,-1.26,-.7576;1.3118,.5203,-1.5492;.874,-.3559,-1.5197;1.3528,-2.2786,1.2329;2.1501,-2.7515,.9914;.8017,-2.2563,.4292;-2.0754,-.3419,-.3039;-1.8096,.0316,.5628;-2.0069,.4406,-.8823;-.9536,1.1271,1.6926;.0128,.918,1.6484;-1.1755,1.1862,2.6235; 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 396.2134783763 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 2.885e-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:-1.1403,2.0616,-1.4037;-.2549,1.7013,-1.5613;-1.0989,2.4086,-.5088;1.9208,.506,-2.2885;1.6121,.4776,1.3923;1.7566,.6527,.453;-.1007,-1.7635,-1.0757;-.4094,-2.4166,-1.7067;1.6125,-.4968,1.4625;-.9251,-1.26,-.7576;1.3118,.5203,-1.5492;.874,-.3559,-1.5197;1.3528,-2.2786,1.2329;2.1501,-2.7515,.9914;.8017,-2.2563,.4292;-2.0754,-.3419,-.3039;-1.8096,.0316,.5628;-2.0069,.4406,-.8823;-.9536,1.1271,1.6926;.0128,.918,1.6484;-1.1755,1.1862,2.6235; -533.96725577 396.21347838 -930.18073414 -1525.54324576 595.36251161 -1064.73432870 530.76707293 2.00602935 34.999936701746 34.999936701746 69.999873403492 -35.076860327313 -3.124948488857 -38.201808816170 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.7048 -530.6602 -530.1784 -529.8508 -529.8212 -529.8157 -529.7201 -30.8778 -30.4984 -30.2262 -30.0786 -29.8555 -29.5571 -29.4129 -16.9573 -16.4170 -16.1663 -15.9063 -15.6578 -15.5944 -15.4655 -13.5350 -13.0215 -12.6144 -12.1166 -11.8968 -11.8512 -11.1276 -10.5643 -10.4560 -9.9398 -9.8385 -9.7774 -9.5723 -9.4684 2.4354 3.6559 3.8742 4.1730 5.1462 5.9974 6.3623 7.3766 7.6616 8.3785 8.5708 8.8138 9.8512 10.0090 21.7501 22.6389 22.9974 23.4521 23.7885 23.9456 24.3417 24.8294 25.5129 25.6553 26.2068 26.5574 26.9480 27.2994 27.7576 27.9131 28.2441 28.7570 28.9761 29.6997 30.3131 30.5924 30.9756 31.4147 32.0271 32.3081 32.6747 33.5944 33.9816 34.5320 35.3085 35.9395 37.1515 38.1168 38.5216 46.3585 47.6066 47.9219 48.0315 48.1082 48.3055 48.3527 48.5018 48.6281 48.7622 48.8263 48.9371 49.0328 49.1250 49.1776 49.2627 49.2727 49.6062 49.9077 50.1270 51.5491 52.1931 52.3861 53.3106 53.7426 54.4909 54.8697 55.0327 66.4826 67.5967 68.3750 68.7163 69.0835 69.9137 70.3587 73.1569 73.5908 73.7162 74.4472 74.6508 75.9577 77.1854 686.6467 689.0871 691.0271 692.3329 694.0832 695.5030 696.3641 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 -0.859752 0.435984 0.425905 0.427527 -0.889151 0.433384 -0.896534 0.429816 0.446206 0.473732 -0.871846 0.453417 -0.857809 0.414970 0.449246 -0.896061 0.453479 0.443642 -0.892231 0.455023 0.421054 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 8.8598 0.5640 0.5741 0.5725 8.8892 0.5666 8.8965 0.5702 0.5538 0.5263 8.8718 0.5466 8.8578 0.5850 0.5508 8.8961 0.5465 0.5564 8.8922 0.5450 0.5789 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 -0.8598 0.4360 0.4259 0.4275 -0.8892 0.4334 -0.8965 0.4298 0.4462 0.4737 -0.8718 0.4534 -0.8578 0.4150 0.4492 -0.8961 0.4535 0.4436 -0.8922 0.4550 0.4211 1.6658 0.8248 0.8114 0.7993 1.6563 0.8221 1.6664 0.7976 0.8239 0.7998 1.6694 0.8160 1.6633 0.8078 0.8166 1.6700 0.8176 0.8229 1.6358 0.8209 0.8045 1.6658 0.8248 0.8114 0.7993 1.6563 0.8221 1.6664 0.7976 0.8239 0.7998 1.6694 0.8160 1.6633 0.8078 0.8166 1.6700 0.8176 0.8229 1.6358 0.8209 0.8045 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7276 0.7851 0.1233 0.7969 0.7422 0.6891 0.1802 0.7939 0.5663 0.1432 0.1210 0.1350 0.2322 0.6658 0.8082 0.6928 0.6816 0.7033 0.1367 0.6392 0.8025 0 1 0 2 0 17 3 10 4 5 4 8 4 19 6 7 6 9 6 11 6 14 8 12 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007598582 -533.915845926325 1.19432 -0.15191 1.04240 -1.08005 0.06472 -1.01534 -0.85315 0.02515 -0.82800 1.67424 4.25559 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1464,2.0596,-1.404;-.2604,1.7014,-1.5634;-1.1053,2.3982,-.5054;1.9216,.5132,-2.2878;1.6126,.4701,1.3992;1.7618,.649,.4615;-.0973,-1.7635,-1.0784;-.4063,-2.4158,-1.7102;1.6101,-.5047,1.4658;-.9218,-1.2623,-.7579;1.313,.525,-1.548;.8746,-.3506,-1.523;1.3506,-2.2833,1.2299;2.1485,-2.7561,.99;.8013,-2.2607,.4249;-2.0742,-.3461,-.3017;-1.8121,.0282,.5653;-2.0087,.4375,-.8792;-.9497,1.1358,1.688;.0159,.9221,1.649;-1.173,1.2135,2.6166; 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 396.0975671906 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 2.891e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1464,2.0596,-1.404;-.2604,1.7014,-1.5634;-1.1053,2.3982,-.5054;1.9216,.5132,-2.2878;1.6126,.4701,1.3992;1.7618,.649,.4615;-.0973,-1.7635,-1.0784;-.4063,-2.4158,-1.7102;1.6101,-.5047,1.4658;-.9218,-1.2623,-.7579;1.313,.525,-1.548;.8746,-.3506,-1.523;1.3506,-2.2833,1.2299;2.1485,-2.7561,.99;.8013,-2.2607,.4249;-2.0742,-.3461,-.3017;-1.8121,.0282,.5653;-2.0087,.4375,-.8792;-.9497,1.1358,1.688;.0159,.9221,1.649;-1.173,1.2135,2.6166; -533.96724675 396.09756719 -930.06481395 -1525.31409989 595.24928594 -1064.73388179 530.76663503 2.00603017 34.999935918728 34.999935918728 69.999871837457 -35.076765105059 -3.124870134905 -38.201635239965 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 -530.6953 -530.6640 -530.1747 -529.8463 -529.8315 -529.8128 -529.7171 -30.8748 -30.4973 -30.2242 -30.0788 -29.8514 -29.5576 -29.4153 -16.9505 -16.4158 -16.1641 -15.9101 -15.6454 -15.5926 -15.4682 -13.5317 -13.0211 -12.6110 -12.1158 -11.8967 -11.8509 -11.1250 -10.5619 -10.4535 -9.9365 -9.8433 -9.7783 -9.5705 -9.4678 2.4382 3.6578 3.8777 4.1739 5.1590 5.9906 6.3579 7.3670 7.6653 8.3721 8.5554 8.8145 9.8477 10.0022 21.7477 22.6478 23.0186 23.4539 23.7885 23.9458 24.3473 24.8331 25.5155 25.6658 26.1971 26.5615 26.9544 27.2908 27.7627 27.9155 28.2345 28.7574 28.9718 29.6998 30.3014 30.5854 30.9699 31.4136 32.0164 32.3102 32.6824 33.6055 33.9670 34.5367 35.3192 35.9285 37.1280 38.1212 38.5188 46.3396 47.6129 47.9211 48.0325 48.1127 48.3034 48.3580 48.5048 48.6261 48.7640 48.8261 48.9409 49.0364 49.1281 49.1875 49.2600 49.2753 49.6103 49.9070 50.1346 51.5426 52.2153 52.3760 53.3115 53.7468 54.4883 54.8589 55.0159 66.4467 67.5968 68.3334 68.7206 69.0591 69.9250 70.3658 73.1472 73.5625 73.7164 74.4221 74.6641 75.9496 77.1628 686.6382 689.0862 691.0244 692.3245 694.0580 695.4956 696.3320 -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 -0.859836 0.435730 0.425882 0.427262 -0.889101 0.433205 -0.896391 0.429783 0.446552 0.473853 -0.871478 0.453186 -0.857862 0.414955 0.449366 -0.895751 0.453423 0.443550 -0.892595 0.455222 0.421040 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 8.8598 0.5643 0.5741 0.5727 8.8891 0.5668 8.8964 0.5702 0.5534 0.5261 8.8715 0.5468 8.8579 0.5850 0.5506 8.8958 0.5466 0.5564 8.8926 0.5448 0.5790 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 -0.8598 0.4357 0.4259 0.4273 -0.8891 0.4332 -0.8964 0.4298 0.4466 0.4739 -0.8715 0.4532 -0.8579 0.4150 0.4494 -0.8958 0.4534 0.4436 -0.8926 0.4552 0.4210 1.6659 0.8250 0.8119 0.7995 1.6562 0.8220 1.6666 0.7976 0.8237 0.7996 1.6692 0.8161 1.6634 0.8078 0.8165 1.6702 0.8175 0.8231 1.6355 0.8207 0.8045 1.6659 0.8250 0.8119 0.7995 1.6562 0.8220 1.6666 0.7976 0.8237 0.7996 1.6692 0.8161 1.6634 0.8078 0.8165 1.6702 0.8175 0.8231 1.6355 0.8207 0.8045 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7280 0.7842 0.1238 0.7972 0.7431 0.6885 0.1801 0.7939 0.5669 0.1425 0.1213 0.1354 0.2314 0.6667 0.8081 0.6924 0.6830 0.7031 0.1352 0.6392 0.8025 0 1 0 2 0 17 3 10 4 5 4 8 4 19 6 7 6 9 6 11 6 14 8 12 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007592496 -533.915864964371 1.18961 -0.15071 1.03890 -1.06748 0.05982 -1.00766 -0.85215 0.02618 -0.82597 1.66641 4.23567 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1586,2.054,-1.3987;-.2709,1.7021,-1.5642;-1.1174,2.3826,-.4952;1.9227,.5272,-2.2865;1.613,.4573,1.4114;1.771,.641,.4764;-.093,-1.7634,-1.0842;-.4004,-2.4137,-1.7189;1.6037,-.5182,1.4722;-.9189,-1.267,-.761;1.314,.5334,-1.5465;.883,-.3454,-1.5233;1.3469,-2.2933,1.2236;2.1455,-2.7669,.9873;.8031,-2.2667,.4148;-2.0756,-.357,-.2965;-1.8131,.0204,.5679;-2.012,.4272,-.8738;-.9408,1.1598,1.6771;.0216,.9284,1.6495;-1.1691,1.2685,2.6002; 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 395.8459972106 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 2.900e-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 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1586,2.054,-1.3987;-.2709,1.7021,-1.5642;-1.1174,2.3826,-.4952;1.9227,.5272,-2.2865;1.613,.4573,1.4114;1.771,.641,.4764;-.093,-1.7634,-1.0842;-.4004,-2.4137,-1.7189;1.6037,-.5182,1.4722;-.9189,-1.267,-.761;1.314,.5334,-1.5465;.883,-.3454,-1.5233;1.3469,-2.2933,1.2236;2.1455,-2.7669,.9873;.8031,-2.2667,.4148;-2.0756,-.357,-.2965;-1.8131,.0204,.5679;-2.012,.4272,-.8738;-.9408,1.1598,1.6771;.0216,.9284,1.6495;-1.1691,1.2685,2.6002; -533.96720946 395.84599721 -929.81320668 -1524.81494472 595.00173805 -1064.73089228 530.76368281 2.00603569 34.999933631541 34.999933631541 69.999867263083 -35.076199528468 -3.124668706717 -38.200868235186 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 -530.6889 -530.6687 -530.1759 -529.8500 -529.8397 -529.7988 -529.7253 -30.8716 -30.4978 -30.2265 -30.0771 -29.8386 -29.5587 -29.4236 -16.9398 -16.4165 -16.1664 -15.9166 -15.6232 -15.5948 -15.4626 -13.5278 -13.0182 -12.6069 -12.1162 -11.9069 -11.8406 -11.1273 -10.5640 -10.4481 -9.9376 -9.8469 -9.7764 -9.5776 -9.4646 2.4382 3.6592 3.8830 4.1713 5.1881 5.9687 6.3491 7.3518 7.6655 8.3593 8.5192 8.8033 9.8332 9.9846 21.7452 22.6681 23.0564 23.4496 23.7922 23.9446 24.3714 24.8329 25.5220 25.6740 26.1780 26.5648 26.9619 27.2825 27.7812 27.9082 28.2120 28.7462 28.9719 29.6910 30.2633 30.5761 30.9613 31.4102 31.9868 32.3120 32.6964 33.6094 33.9610 34.5422 35.3409 35.8834 37.1104 38.1215 38.5150 46.2937 47.6268 47.9160 48.0289 48.1192 48.2899 48.3652 48.5052 48.6253 48.7669 48.8295 48.9440 49.0406 49.1291 49.1955 49.2622 49.2734 49.6148 49.8939 50.1592 51.5298 52.2683 52.3641 53.3144 53.7459 54.4957 54.8598 54.9834 66.3614 67.6010 68.2471 68.7224 69.0077 69.9492 70.3849 73.1111 73.5310 73.7177 74.3560 74.6662 75.9111 77.1275 686.6185 689.0837 691.0162 692.2995 694.0171 695.4797 696.2846 -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 -0.860505 0.435443 0.426240 0.426872 -0.888666 0.432852 -0.896144 0.429794 0.447017 0.473784 -0.871051 0.452800 -0.858075 0.414994 0.449443 -0.894346 0.452691 0.443535 -0.893077 0.455423 0.420977 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 8.8605 0.5646 0.5738 0.5731 8.8887 0.5671 8.8961 0.5702 0.5530 0.5262 8.8711 0.5472 8.8581 0.5850 0.5506 8.8943 0.5473 0.5565 8.8931 0.5446 0.5790 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 -0.8605 0.4354 0.4262 0.4269 -0.8887 0.4329 -0.8961 0.4298 0.4470 0.4738 -0.8711 0.4528 -0.8581 0.4150 0.4494 -0.8943 0.4527 0.4435 -0.8931 0.4554 0.4210 1.6657 0.8251 0.8128 0.7998 1.6564 0.8219 1.6668 0.7976 0.8233 0.7997 1.6687 0.8163 1.6632 0.8078 0.8164 1.6716 0.8177 0.8232 1.6352 0.8203 0.8045 1.6657 0.8251 0.8128 0.7998 1.6564 0.8219 1.6668 0.7976 0.8233 0.7997 1.6687 0.8163 1.6632 0.8078 0.8164 1.6716 0.8177 0.8232 1.6352 0.8203 0.8045 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7289 0.7822 0.1246 0.7976 0.7445 0.6878 0.1799 0.7939 0.5680 0.1411 0.1219 0.1358 0.2305 0.6684 0.8081 0.6918 0.6864 0.7025 0.1322 0.6391 0.8025 0 1 0 2 0 17 3 10 4 5 4 8 4 19 6 7 6 9 6 11 6 14 8 12 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007581960 -533.915886996856 1.19603 -0.15164 1.04439 -1.05033 0.05253 -0.99780 -0.85492 0.02809 -0.82683 1.66434 4.23042 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1617,2.0511,-1.3928;-.274,1.6999,-1.5575;-1.1228,2.3775,-.4881;1.9236,.5314,-2.2866;1.6121,.4533,1.4158;1.773,.6387,.4817;-.0906,-1.7634,-1.0885;-.4003,-2.412,-1.7238;1.6011,-.5222,1.4742;-.9153,-1.2701,-.7576;1.3182,.5352,-1.5438;.8841,-.3421,-1.5239;1.3456,-2.2974,1.2202;2.1441,-2.7718,.9855;.8033,-2.2692,.4104;-2.0774,-.3632,-.2973;-1.8162,.0139,.5673;-2.0127,.4224,-.8728;-.9389,1.1656,1.6704;.0237,.9377,1.645;-1.164,1.2952,2.5935; 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 395.8034960556 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 2.906e-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:-1.1617,2.0511,-1.3928;-.274,1.6999,-1.5575;-1.1228,2.3775,-.4881;1.9236,.5314,-2.2866;1.6121,.4533,1.4158;1.773,.6387,.4817;-.0906,-1.7634,-1.0885;-.4003,-2.412,-1.7238;1.6011,-.5222,1.4742;-.9153,-1.2701,-.7576;1.3182,.5352,-1.5438;.8841,-.3421,-1.5239;1.3456,-2.2974,1.2202;2.1441,-2.7718,.9855;.8033,-2.2692,.4104;-2.0774,-.3632,-.2973;-1.8162,.0139,.5673;-2.0127,.4224,-.8728;-.9389,1.1656,1.6704;.0237,.9377,1.645;-1.164,1.2952,2.5935; -533.96722594 395.80349606 -929.77072199 -1524.73076449 594.96004249 -1064.72683627 530.75961033 2.00604344 34.999932482715 34.999932482715 69.999864965430 -35.075652136671 -3.124575075937 -38.200227212608 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6836 -530.6707 -530.1713 -529.8589 -529.8419 -529.7984 -529.7259 -30.8690 -30.4958 -30.2232 -30.0762 -29.8370 -29.5611 -29.4235 -16.9386 -16.4186 -16.1615 -15.9101 -15.6226 -15.5912 -15.4608 -13.5273 -13.0218 -12.6004 -12.1177 -11.9081 -11.8418 -11.1255 -10.5633 -10.4458 -9.9348 -9.8491 -9.7821 -9.5772 -9.4655 2.4381 3.6601 3.8785 4.1724 5.1906 5.9662 6.3440 7.3452 7.6669 8.3596 8.5025 8.8015 9.8306 9.9761 21.7534 22.6638 23.0679 23.4539 23.7925 23.9351 24.3767 24.8397 25.5047 25.6788 26.1725 26.5705 26.9652 27.2785 27.7828 27.9177 28.2148 28.7363 28.9783 29.6924 30.2526 30.5576 30.9567 31.4073 31.9798 32.3267 32.7039 33.6237 33.9360 34.5674 35.3381 35.8590 37.0874 38.1288 38.5333 46.2736 47.6325 47.9092 48.0277 48.1230 48.2855 48.3699 48.5080 48.6194 48.7673 48.8322 48.9443 49.0432 49.1267 49.2038 49.2611 49.2802 49.6101 49.8915 50.1680 51.5373 52.2994 52.3749 53.3101 53.7515 54.4969 54.8565 54.9868 66.3297 67.6016 68.2159 68.7211 69.0030 69.9191 70.3305 73.1159 73.5113 73.7257 74.3266 74.6603 75.9275 77.0917 686.6082 689.0912 691.0136 692.2958 693.9974 695.4792 696.2565 -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 -0.860738 0.435144 0.426363 0.426877 -0.888768 0.432889 -0.896144 0.429983 0.447206 0.473636 -0.871068 0.452769 -0.858169 0.415028 0.449379 -0.893669 0.452672 0.443532 -0.893191 0.455501 0.420768 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 8.8607 0.5649 0.5736 0.5731 8.8888 0.5671 8.8961 0.5700 0.5528 0.5264 8.8711 0.5472 8.8582 0.5850 0.5506 8.8937 0.5473 0.5565 8.8932 0.5445 0.5792 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 -0.8607 0.4351 0.4264 0.4269 -0.8888 0.4329 -0.8961 0.4300 0.4472 0.4736 -0.8711 0.4528 -0.8582 0.4150 0.4494 -0.8937 0.4527 0.4435 -0.8932 0.4555 0.4208 1.6657 0.8253 0.8132 0.7998 1.6563 0.8217 1.6668 0.7974 0.8232 0.7999 1.6684 0.8163 1.6630 0.8078 0.8165 1.6726 0.8173 0.8233 1.6351 0.8203 0.8048 1.6657 0.8253 0.8132 0.7998 1.6563 0.8217 1.6668 0.7974 0.8232 0.7999 1.6684 0.8163 1.6630 0.8078 0.8165 1.6726 0.8173 0.8233 1.6351 0.8203 0.8048 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7293 0.7812 0.1249 0.7976 0.7447 0.6878 0.1797 0.7938 0.5684 0.1407 0.1220 0.1357 0.2303 0.6688 0.8081 0.6917 0.6880 0.7023 0.1303 0.6392 0.8026 0 1 0 2 0 17 3 10 4 5 4 8 4 19 6 7 6 9 6 11 6 14 8 12 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007581306 -533.915889532145 1.19297 -0.15249 1.04048 -1.02643 0.04667 -0.97975 -0.84979 0.02653 -0.82327 1.64933 4.19225 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1578,2.0511,-1.3908;-.2702,1.6988,-1.5524;-1.1211,2.3814,-.488;1.9235,.5271,-2.2868;1.6115,.4579,1.4116;1.7708,.6406,.4767;-.0921,-1.7635,-1.0876;-.401,-2.4125,-1.7228;1.6026,-.5173,1.4725;-.917,-1.2692,-.7588;1.3193,.5317,-1.5432;.8827,-.3445,-1.523;1.3467,-2.2949,1.2211;2.1447,-2.7699,.986;.8033,-2.2679,.4122;-2.078,-.3615,-.2983;-1.8163,.0151,.5666;-2.013,.4244,-.8734;-.9406,1.1652,1.6713;.0217,.9366,1.6436;-1.1651,1.2817,2.5945; 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 395.9119907456 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 2.904e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1578,2.0511,-1.3908;-.2702,1.6988,-1.5524;-1.1211,2.3814,-.488;1.9235,.5271,-2.2868;1.6115,.4579,1.4116;1.7708,.6406,.4767;-.0921,-1.7635,-1.0876;-.401,-2.4125,-1.7228;1.6026,-.5173,1.4725;-.917,-1.2692,-.7588;1.3193,.5317,-1.5432;.8827,-.3445,-1.523;1.3467,-2.2949,1.2211;2.1447,-2.7699,.986;.8033,-2.2679,.4122;-2.078,-.3615,-.2983;-1.8163,.0151,.5666;-2.013,.4244,-.8734;-.9406,1.1652,1.6713;.0217,.9366,1.6436;-1.1651,1.2817,2.5945; -533.96725933 395.91199075 -929.87925008 -1524.94429018 595.06504010 -1064.73274789 530.76548856 2.00603236 34.999935180663 34.999935180663 69.999870361325 -35.076448128808 -3.124678714595 -38.201126843403 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 -530.6852 -530.6705 -530.1707 -529.8594 -529.8407 -529.7972 -529.7242 -30.8710 -30.4961 -30.2231 -30.0822 -29.8418 -29.5625 -29.4290 -16.9425 -16.4197 -16.1628 -15.9169 -15.6295 -15.5912 -15.4607 -13.5295 -13.0236 -12.5996 -12.1181 -11.9097 -11.8436 -11.1286 -10.5639 -10.4468 -9.9355 -9.8508 -9.7824 -9.5772 -9.4656 2.4396 3.6620 3.8844 4.1728 5.1960 5.9771 6.3436 7.3534 7.6674 8.3662 8.5041 8.8023 9.8312 9.9775 21.7527 22.6618 23.0586 23.4568 23.7943 23.9332 24.3755 24.8359 25.5252 25.6770 26.1745 26.5689 26.9674 27.2902 27.7847 27.9240 28.2259 28.7388 28.9847 29.6953 30.2569 30.5640 30.9569 31.4067 31.9835 32.3261 32.7036 33.6187 33.9639 34.5678 35.3399 35.8623 37.0963 38.1256 38.5270 46.2808 47.6310 47.9096 48.0253 48.1235 48.2863 48.3677 48.5068 48.6197 48.7663 48.8315 48.9390 49.0397 49.1262 49.1970 49.2620 49.2775 49.6081 49.8918 50.1634 51.5427 52.2827 52.3826 53.3083 53.7486 54.5013 54.8607 55.0026 66.3432 67.6000 68.2305 68.7211 69.0239 69.9425 70.3695 73.1304 73.5217 73.7240 74.3328 74.6547 75.9412 77.1004 686.6107 689.0983 691.0158 692.3086 694.0017 695.4840 696.2623 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 -0.860845 0.435198 0.426558 0.427026 -0.888846 0.433157 -0.896119 0.429966 0.447015 0.473641 -0.871244 0.452905 -0.858215 0.415022 0.449337 -0.893782 0.452510 0.443664 -0.893182 0.455346 0.420891 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 8.8608 0.5648 0.5734 0.5730 8.8888 0.5668 8.8961 0.5700 0.5530 0.5264 8.8712 0.5471 8.8582 0.5850 0.5507 8.8938 0.5475 0.5563 8.8932 0.5447 0.5791 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 -0.8608 0.4352 0.4266 0.4270 -0.8888 0.4332 -0.8961 0.4300 0.4470 0.4736 -0.8712 0.4529 -0.8582 0.4150 0.4493 -0.8938 0.4525 0.4437 -0.8932 0.4553 0.4209 1.6655 0.8253 0.8129 0.7997 1.6564 0.8216 1.6669 0.7974 0.8233 0.7999 1.6685 0.8162 1.6628 0.8078 0.8165 1.6725 0.8175 0.8231 1.6352 0.8205 0.8046 1.6655 0.8253 0.8129 0.7997 1.6564 0.8216 1.6669 0.7974 0.8233 0.7999 1.6685 0.8162 1.6628 0.8078 0.8165 1.6725 0.8175 0.8231 1.6352 0.8205 0.8046 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7291 0.7813 0.1248 0.7974 0.7440 0.6883 0.1798 0.7938 0.5683 0.1411 0.1217 0.1352 0.2304 0.6682 0.8081 0.6920 0.6877 0.7023 0.1308 0.6393 0.8026 0 1 0 2 0 17 3 10 4 5 4 8 4 19 6 7 6 9 6 11 6 14 8 12 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007585937 -533.915894371438 1.18803 -0.15165 1.03638 -1.03849 0.04969 -0.98880 -0.84999 0.02580 -0.82419 1.65260 4.20059 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1578,2.0511,-1.3908;-.2702,1.6988,-1.5524;-1.1211,2.3814,-.488;1.9235,.5271,-2.2868;1.6115,.4579,1.4116;1.7708,.6406,.4767;-.0921,-1.7635,-1.0876;-.401,-2.4125,-1.7228;1.6026,-.5173,1.4725;-.917,-1.2692,-.7588;1.3193,.5317,-1.5432;.8827,-.3445,-1.523;1.3467,-2.2949,1.2211;2.1447,-2.7699,.986;.8033,-2.2679,.4122;-2.078,-.3615,-.2983;-1.8163,.0151,.5666;-2.013,.4244,-.8734;-.9406,1.1652,1.6713;.0217,.9366,1.6436;-1.1651,1.2817,2.5945; 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 395.9119907456 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 2.904e-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 0.013 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.1578,2.0511,-1.3908;-.2702,1.6988,-1.5524;-1.1211,2.3814,-.488;1.9235,.5271,-2.2868;1.6115,.4579,1.4116;1.7708,.6406,.4767;-.0921,-1.7635,-1.0876;-.401,-2.4125,-1.7228;1.6026,-.5173,1.4725;-.917,-1.2692,-.7588;1.3193,.5317,-1.5432;.8827,-.3445,-1.523;1.3467,-2.2949,1.2211;2.1447,-2.7699,.986;.8033,-2.2679,.4122;-2.078,-.3615,-.2983;-1.8163,.0151,.5666;-2.013,.4244,-.8734;-.9406,1.1652,1.6713;.0217,.9366,1.6436;-1.1651,1.2817,2.5945; -533.96726138 395.91199075 -929.87925213 -1524.94441356 595.06516143 -1064.73287961 530.76561823 2.00603212 34.999935180458 34.999935180458 69.999870360916 -35.076451901460 -3.124678864710 -38.201130766171 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 -530.6856 -530.6702 -530.1709 -529.8590 -529.8421 -529.7976 -529.7238 -30.8710 -30.4961 -30.2231 -30.0823 -29.8419 -29.5625 -29.4290 -16.9425 -16.4197 -16.1628 -15.9172 -15.6296 -15.5911 -15.4606 -13.5294 -13.0237 -12.5996 -12.1181 -11.9098 -11.8437 -11.1287 -10.5639 -10.4469 -9.9355 -9.8509 -9.7827 -9.5771 -9.4657 2.4395 3.6620 3.8843 4.1728 5.1959 5.9771 6.3436 7.3534 7.6674 8.3661 8.5041 8.8024 9.8312 9.9775 21.7527 22.6618 23.0586 23.4568 23.7942 23.9332 24.3755 24.8359 25.5251 25.6770 26.1744 26.5689 26.9673 27.2902 27.7846 27.9239 28.2259 28.7386 28.9847 29.6954 30.2568 30.5640 30.9569 31.4067 31.9833 32.3261 32.7036 33.6187 33.9637 34.5678 35.3398 35.8622 37.0963 38.1256 38.5270 46.2808 47.6310 47.9097 48.0253 48.1233 48.2864 48.3676 48.5068 48.6196 48.7663 48.8314 48.9389 49.0396 49.1262 49.1970 49.2619 49.2774 49.6081 49.8919 50.1633 51.5427 52.2826 52.3825 53.3083 53.7485 54.5012 54.8607 55.0025 66.3431 67.6000 68.2305 68.7212 69.0238 69.9425 70.3693 73.1303 73.5216 73.7240 74.3328 74.6548 75.9409 77.1005 686.6107 689.0980 691.0155 692.3083 694.0016 695.4839 696.2625 -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 -0.860849 0.435200 0.426559 0.427028 -0.888838 0.433154 -0.896115 0.429964 0.447013 0.473639 -0.871250 0.452907 -0.858218 0.415023 0.449337 -0.893776 0.452511 0.443661 -0.893203 0.455352 0.420900 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 8.8608 0.5648 0.5734 0.5730 8.8888 0.5668 8.8961 0.5700 0.5530 0.5264 8.8712 0.5471 8.8582 0.5850 0.5507 8.8938 0.5475 0.5563 8.8932 0.5446 0.5791 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 -0.8608 0.4352 0.4266 0.4270 -0.8888 0.4332 -0.8961 0.4300 0.4470 0.4736 -0.8712 0.4529 -0.8582 0.4150 0.4493 -0.8938 0.4525 0.4437 -0.8932 0.4554 0.4209 1.6655 0.8253 0.8129 0.7997 1.6564 0.8216 1.6669 0.7974 0.8233 0.7999 1.6685 0.8162 1.6628 0.8078 0.8165 1.6725 0.8175 0.8231 1.6352 0.8205 0.8046 1.6655 0.8253 0.8129 0.7997 1.6564 0.8216 1.6669 0.7974 0.8233 0.7999 1.6685 0.8162 1.6628 0.8078 0.8165 1.6725 0.8175 0.8231 1.6352 0.8205 0.8046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7291 0.7813 0.1248 0.7974 0.7440 0.6883 0.1798 0.7938 0.5683 0.1411 0.1217 0.1352 0.2304 0.6682 0.8081 0.6920 0.6877 0.7023 0.1308 0.6393 0.8026 0 1 0 2 0 17 3 10 4 5 4 8 4 19 6 7 6 9 6 11 6 14 8 12 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007585937 -533.915896424040 1.18803 -0.15164 1.03638 -1.03849 0.04967 -0.98883 -0.84999 0.02583 -0.82416 1.65261 4.20060