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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9225,1.0406,1.7118;-.9608,.0714,1.5196;-1.8356,1.3339,1.7351;-.6769,-1.708,.2103;.0163,-1.8695,-1.3189;.4712,-1.0278,-1.5691;1.2652,.4013,-1.922;.9648,.773,-2.7534;.6684,-2.5632,-1.4395;1.0479,1.0845,-1.2402;-1.0221,-1.5488,1.1225;-.4801,-2.0843,1.7068;.5877,2.2252,-.1161;-.0071,1.8156,.5605;1.3283,2.5784,.378; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.3610875001 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 3.094e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9225,1.0406,1.7118;-.9608,.0714,1.5196;-1.8356,1.3339,1.7351;-.6769,-1.708,.2103;.0163,-1.8695,-1.3189;.4712,-1.0278,-1.5691;1.2652,.4013,-1.922;.9648,.773,-2.7534;.6684,-2.5632,-1.4395;1.0479,1.0845,-1.2402;-1.0221,-1.5488,1.1225;-.4801,-2.0843,1.7068;.5877,2.2252,-.1161;-.0071,1.8156,.5605;1.3283,2.5784,.378; -381.39483788 207.36108750 -588.75592538 -938.70888512 349.95295974 -760.55489193 379.16005405 2.00589404 25.000021052116 25.000021052116 50.000042104233 -25.064297441838 -2.231410430769 -27.295707872607 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9345 -529.8918 -529.8774 -529.8731 -529.8678 -30.3423 -30.0315 -30.0105 -29.4900 -29.4656 -16.0390 -15.9286 -15.8663 -15.8372 -15.8033 -13.0481 -12.9342 -11.7634 -11.6902 -10.9470 -9.8660 -9.7860 -9.7400 -9.7228 -9.6442 3.2059 4.0450 4.1294 4.9331 4.9409 7.5356 8.8648 8.9391 10.3365 10.4033 22.7514 23.0804 23.5465 23.6632 24.1568 25.0903 25.4831 26.1254 26.2646 26.9591 27.2360 27.7518 27.8703 28.9693 29.2356 31.6340 31.9609 32.6220 33.1661 33.2372 33.4207 33.8633 34.0909 36.4860 36.5897 47.6547 47.8191 48.3845 48.5075 48.6652 48.8027 48.8804 48.9025 48.9706 49.0066 49.1779 49.2007 49.7337 49.7871 49.8791 52.5409 52.6628 53.6033 54.4041 54.4473 68.5010 69.3661 69.5312 69.6032 70.0250 74.7857 75.9080 76.0233 77.0553 77.2611 688.6288 688.6936 695.2045 695.4445 696.1615 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.881215 0.462212 0.419890 0.464473 -0.879472 0.460583 -0.880244 0.418401 0.414457 0.461604 -0.875621 0.414812 -0.880449 0.462333 0.418237 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8812 0.5378 0.5801 0.5355 8.8795 0.5394 8.8802 0.5816 0.5855 0.5384 8.8756 0.5852 8.8804 0.5377 0.5818 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 -0.8812 0.4622 0.4199 0.4645 -0.8795 0.4606 -0.8802 0.4184 0.4145 0.4616 -0.8756 0.4148 -0.8804 0.4623 0.4182 1.6494 0.8123 0.8037 0.8097 1.6451 0.8137 1.6499 0.8046 0.8082 0.8132 1.6536 0.8079 1.6498 0.8123 0.8048 1.6494 0.8123 0.8037 0.8097 1.6451 0.8137 1.6499 0.8046 0.8082 0.8132 1.6536 0.8079 1.6498 0.8123 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 0.6420 0.8040 0.1715 0.1700 0.1631 0.6455 0.6423 0.8078 0.1710 0.8052 0.6416 0.1718 0.8068 0.6407 0.8052 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003976382 -381.362720317148 0.55833 -0.08944 0.46889 -0.18654 0.03169 -0.15486 0.12749 0.00126 0.12876 0.51031 1.29710 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9216,1.0386,1.7119;-.9579,.0696,1.5191;-1.8341,1.3311,1.7308;-.6777,-1.7094,.2124;.0166,-1.8676,-1.3161;.471,-1.0264,-1.568;1.2648,.4022,-1.924;.963,.7729,-2.7548;.6679,-2.5598,-1.4366;1.0507,1.0866,-1.2423;-1.0244,-1.5508,1.1236;-.4837,-2.0851,1.707;.5881,2.2256,-.1159;-.0061,1.8142,.5598;1.3284,2.5804,.3785; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.3834252450 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 3.097e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.020 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9216,1.0386,1.7119;-.9579,.0696,1.5191;-1.8341,1.3311,1.7308;-.6777,-1.7094,.2124;.0166,-1.8676,-1.3161;.471,-1.0264,-1.568;1.2648,.4022,-1.924;.963,.7729,-2.7548;.6679,-2.5598,-1.4366;1.0507,1.0866,-1.2423;-1.0244,-1.5508,1.1236;-.4837,-2.0851,1.707;.5881,2.2256,-.1159;-.0061,1.8142,.5598;1.3284,2.5804,.3785; -381.39483814 207.38342525 -588.77826338 -938.74650735 349.96824396 -760.56545651 379.17061837 2.00586601 25.000020661582 25.000020661582 50.000041323164 -25.065678276949 -2.231509388144 -27.297187665093 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9322 -529.8887 -529.8789 -529.8749 -529.8672 -30.3498 -30.0398 -30.0182 -29.5021 -29.4702 -16.0500 -15.9326 -15.8717 -15.8411 -15.8151 -13.0470 -12.9403 -11.7663 -11.6936 -10.9504 -9.8704 -9.7860 -9.7410 -9.7264 -9.6485 3.2119 4.0499 4.1373 4.9384 4.9526 7.5392 8.8647 8.9426 10.3394 10.3983 22.7491 23.0814 23.5507 23.6639 24.1614 25.0981 25.4899 26.1317 26.2641 26.9702 27.2446 27.7620 27.8692 28.9728 29.2389 31.6329 31.9651 32.6233 33.1581 33.2414 33.4215 33.8605 34.1017 36.4921 36.6038 47.6564 47.8197 48.3839 48.5004 48.6586 48.7998 48.8748 48.8971 48.9638 49.0033 49.1718 49.1964 49.7310 49.7853 49.8768 52.5378 52.6558 53.6052 54.4027 54.4519 68.5379 69.3923 69.5179 69.6138 70.0874 74.8029 75.9068 76.0395 77.0695 77.2553 688.6301 688.6995 695.2032 695.4439 696.1560 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.881235 0.462086 0.419991 0.464468 -0.879668 0.460585 -0.880259 0.418506 0.414642 0.461575 -0.875708 0.414991 -0.880423 0.462249 0.418200 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8812 0.5379 0.5800 0.5355 8.8797 0.5394 8.8803 0.5815 0.5854 0.5384 8.8757 0.5850 8.8804 0.5378 0.5818 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 -0.8812 0.4621 0.4200 0.4645 -0.8797 0.4606 -0.8803 0.4185 0.4146 0.4616 -0.8757 0.4150 -0.8804 0.4622 0.4182 1.6494 0.8125 0.8036 0.8098 1.6449 0.8138 1.6499 0.8045 0.8080 0.8132 1.6537 0.8077 1.6498 0.8125 0.8049 1.6494 0.8125 0.8036 0.8098 1.6449 0.8138 1.6499 0.8045 0.8080 0.8132 1.6537 0.8077 1.6498 0.8125 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 0.6421 0.8039 0.1715 0.1701 0.1630 0.6457 0.6425 0.8077 0.1710 0.8051 0.6418 0.1716 0.8067 0.6408 0.8052 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003976800 -381.362737101478 0.56128 -0.08932 0.47196 -0.18463 0.03028 -0.15435 0.12229 0.00148 0.12377 0.51175 1.30076 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9196,1.0346,1.7102;-.9581,.0655,1.5191;-1.8311,1.3293,1.7248;-.6808,-1.7108,.215;.0178,-1.8644,-1.3115;.4701,-1.0229,-1.5652;1.2651,.4043,-1.9281;.9588,.774,-2.7574;.6699,-2.5548,-1.4318;1.0533,1.0878,-1.245;-1.0286,-1.5549,1.1259;-.4889,-2.0896,1.7083;.5903,2.2263,-.1162;-.0024,1.8127,.5592;1.329,2.5851,.3781; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.3760717374 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 3.100e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9196,1.0346,1.7102;-.9581,.0655,1.5191;-1.8311,1.3293,1.7248;-.6808,-1.7108,.215;.0178,-1.8644,-1.3115;.4701,-1.0229,-1.5652;1.2651,.4043,-1.9281;.9588,.774,-2.7574;.6699,-2.5548,-1.4318;1.0533,1.0878,-1.245;-1.0286,-1.5549,1.1259;-.4889,-2.0896,1.7083;.5903,2.2263,-.1162;-.0024,1.8127,.5592;1.329,2.5851,.3781; -381.39482854 207.37607174 -588.77090028 -938.72770209 349.95680181 -760.57109109 379.17626255 2.00585101 25.000020675223 25.000020675223 50.000041350447 -25.066432470249 -2.231545469476 -27.297977939725 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9295 -529.8851 -529.8808 -529.8764 -529.8685 -30.3537 -30.0442 -30.0221 -29.5082 -29.4739 -16.0573 -15.9316 -15.8779 -15.8450 -15.8217 -13.0448 -12.9436 -11.7655 -11.6970 -10.9525 -9.8733 -9.7858 -9.7426 -9.7282 -9.6502 3.2145 4.0516 4.1412 4.9389 4.9603 7.5396 8.8638 8.9440 10.3410 10.3934 22.7510 23.0832 23.5568 23.6632 24.1629 25.1024 25.4931 26.1351 26.2665 26.9789 27.2455 27.7683 27.8648 28.9706 29.2406 31.6344 31.9709 32.6254 33.1505 33.2348 33.4252 33.8527 34.1124 36.4908 36.6120 47.6552 47.8168 48.3854 48.4989 48.6551 48.7988 48.8697 48.8952 48.9617 48.9997 49.1672 49.1942 49.7299 49.7839 49.8735 52.5402 52.6561 53.6071 54.3965 54.4657 68.5490 69.4027 69.5196 69.6155 70.1061 74.8168 75.9041 76.0510 77.0669 77.2451 688.6310 688.7009 695.1955 695.4444 696.1477 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.881246 0.462014 0.419929 0.464551 -0.879878 0.460502 -0.880105 0.418590 0.414829 0.461563 -0.875744 0.415119 -0.880488 0.462141 0.418223 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8812 0.5380 0.5801 0.5354 8.8799 0.5395 8.8801 0.5814 0.5852 0.5384 8.8757 0.5849 8.8805 0.5379 0.5818 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 -0.8812 0.4620 0.4199 0.4646 -0.8799 0.4605 -0.8801 0.4186 0.4148 0.4616 -0.8757 0.4151 -0.8805 0.4621 0.4182 1.6493 0.8126 0.8036 0.8096 1.6447 0.8140 1.6502 0.8045 0.8078 0.8132 1.6538 0.8076 1.6496 0.8126 0.8049 1.6493 0.8126 0.8036 0.8096 1.6447 0.8140 1.6502 0.8045 0.8078 0.8132 1.6538 0.8076 1.6496 0.8126 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 0.6422 0.8040 0.1713 0.1702 0.1628 0.6458 0.6426 0.8075 0.1710 0.8051 0.6421 0.1712 0.8066 0.6411 0.8052 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003976460 -381.362741555657 0.55758 -0.08750 0.47008 -0.17932 0.02829 -0.15103 0.12023 0.00070 0.12093 0.50834 1.29211 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.917,1.0299,1.7077;-.9567,.0602,1.5201;-1.828,1.3264,1.7166;-.6838,-1.7138,.2193;.0198,-1.8598,-1.3055;.4708,-1.0186,-1.562;1.2641,.4082,-1.9336;.9526,.7756,-2.762;.6728,-2.5495,-1.4254;1.0571,1.0933,-1.251;-1.0357,-1.5605,1.1289;-.4987,-2.097,1.7125;.5936,2.2278,-.1163;.0036,1.8095,.5583;1.3303,2.5905,.3779; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.3323856594 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 3.103e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.917,1.0299,1.7077;-.9567,.0602,1.5201;-1.828,1.3264,1.7166;-.6838,-1.7138,.2193;.0198,-1.8598,-1.3055;.4708,-1.0186,-1.562;1.2641,.4082,-1.9336;.9526,.7756,-2.762;.6728,-2.5495,-1.4254;1.0571,1.0933,-1.251;-1.0357,-1.5605,1.1289;-.4987,-2.097,1.7125;.5936,2.2278,-.1163;.0036,1.8095,.5583;1.3303,2.5905,.3779; -381.39482098 207.33238566 -588.72720664 -938.64041801 349.91321138 -760.57010101 379.17528003 2.00585360 25.000020076452 25.000020076452 50.000040152904 -25.066350978984 -2.231506896505 -27.297857875489 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9293 -529.8812 -529.8808 -529.8740 -529.8678 -30.3520 -30.0440 -30.0202 -29.5072 -29.4745 -16.0547 -15.9273 -15.8784 -15.8456 -15.8251 -13.0397 -12.9432 -11.7632 -11.6974 -10.9520 -9.8740 -9.7820 -9.7424 -9.7291 -9.6494 3.2146 4.0506 4.1414 4.9388 4.9594 7.5394 8.8603 8.9424 10.3407 10.3907 22.7504 23.0859 23.5650 23.6611 24.1662 25.1030 25.4998 26.1400 26.2660 26.9840 27.2391 27.7702 27.8647 28.9661 29.2332 31.6244 31.9824 32.6195 33.1423 33.2329 33.4281 33.8395 34.1216 36.4908 36.6154 47.6535 47.8125 48.3908 48.4988 48.6580 48.8016 48.8683 48.8982 48.9623 49.0012 49.1660 49.1936 49.7286 49.7841 49.8719 52.5471 52.6534 53.6139 54.3855 54.4844 68.5490 69.3957 69.5350 69.5999 70.0994 74.8074 75.8875 76.0504 77.0709 77.2365 688.6305 688.6985 695.1867 695.4410 696.1429 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.881199 0.461855 0.419865 0.464566 -0.879854 0.460501 -0.879957 0.418593 0.414800 0.461627 -0.875538 0.415062 -0.880592 0.462052 0.418219 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8812 0.5381 0.5801 0.5354 8.8799 0.5395 8.8800 0.5814 0.5852 0.5384 8.8755 0.5849 8.8806 0.5379 0.5818 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 -0.8812 0.4619 0.4199 0.4646 -0.8799 0.4605 -0.8800 0.4186 0.4148 0.4616 -0.8755 0.4151 -0.8806 0.4621 0.4182 1.6492 0.8128 0.8036 0.8096 1.6446 0.8141 1.6505 0.8045 0.8078 0.8132 1.6541 0.8076 1.6492 0.8127 0.8049 1.6492 0.8128 0.8036 0.8096 1.6446 0.8141 1.6505 0.8045 0.8078 0.8132 1.6541 0.8076 1.6492 0.8127 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 0.6423 0.8040 0.1711 0.1704 0.1625 0.6460 0.6428 0.8076 0.1709 0.8051 0.6425 0.1707 0.8066 0.6414 0.8052 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003974492 -381.362745751001 0.55788 -0.08682 0.47107 -0.17855 0.02722 -0.15133 0.11790 -0.00024 0.11766 0.50857 1.29269 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9142,1.0268,1.7048;-.9576,.0567,1.5194;-1.8247,1.326,1.7125;-.6861,-1.7155,.2223;.023,-1.8574,-1.3009;.4712,-1.0151,-1.5592;1.2631,.4116,-1.9384;.9463,.779,-2.765;.6782,-2.5457,-1.4207;1.0574,1.0949,-1.2539;-1.0414,-1.5648,1.1313;-.5073,-2.1041,1.7158;.5967,2.2292,-.117;.0077,1.8083,.5567;1.3325,2.5926,.3776; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.2779726653 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 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9142,1.0268,1.7048;-.9576,.0567,1.5194;-1.8247,1.326,1.7125;-.6861,-1.7155,.2223;.023,-1.8574,-1.3009;.4712,-1.0151,-1.5592;1.2631,.4116,-1.9384;.9463,.779,-2.765;.6782,-2.5457,-1.4207;1.0574,1.0949,-1.2539;-1.0414,-1.5648,1.1313;-.5073,-2.1041,1.7158;.5967,2.2292,-.117;.0077,1.8083,.5567;1.3325,2.5926,.3776; -381.39481695 207.27797267 -588.67278961 -938.53333913 349.86054952 -760.56654292 379.17172597 2.00586302 25.000020129157 25.000020129157 50.000040258315 -25.065845384442 -2.231437804072 -27.297283188513 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9330 -529.8827 -529.8818 -529.8738 -529.8708 -30.3494 -30.0422 -30.0179 -29.5046 -29.4748 -16.0525 -15.9250 -15.8772 -15.8452 -15.8214 -13.0391 -12.9426 -11.7605 -11.6988 -10.9527 -9.8749 -9.7822 -9.7430 -9.7284 -9.6495 3.2115 4.0477 4.1385 4.9381 4.9536 7.5336 8.8559 8.9378 10.3329 10.3860 22.7547 23.0850 23.5670 23.6570 24.1668 25.1015 25.5031 26.1390 26.2642 26.9861 27.2345 27.7686 27.8624 28.9644 29.2258 31.6222 31.9869 32.6221 33.1348 33.2198 33.4261 33.8288 34.1234 36.4861 36.6101 47.6464 47.8082 48.3918 48.5010 48.6600 48.8029 48.8675 48.9013 48.9623 49.0000 49.1652 49.1946 49.7272 49.7821 49.8694 52.5513 52.6587 53.6126 54.3756 54.4984 68.5318 69.3843 69.5404 69.5883 70.0684 74.7999 75.8762 76.0413 77.0373 77.2139 688.6253 688.6899 695.1747 695.4377 696.1351 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.881159 0.461774 0.419785 0.464574 -0.879909 0.460437 -0.879819 0.418603 0.414838 0.461594 -0.875418 0.415065 -0.880628 0.461973 0.418290 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8812 0.5382 0.5802 0.5354 8.8799 0.5396 8.8798 0.5814 0.5852 0.5384 8.8754 0.5849 8.8806 0.5380 0.5817 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 -0.8812 0.4618 0.4198 0.4646 -0.8799 0.4604 -0.8798 0.4186 0.4148 0.4616 -0.8754 0.4151 -0.8806 0.4620 0.4183 1.6492 0.8129 0.8037 0.8095 1.6445 0.8142 1.6507 0.8045 0.8078 0.8132 1.6543 0.8077 1.6492 0.8127 0.8049 1.6492 0.8129 0.8037 0.8095 1.6445 0.8142 1.6507 0.8045 0.8078 0.8132 1.6543 0.8077 1.6492 0.8127 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 0.6423 0.8041 0.1709 0.1705 0.1623 0.6461 0.6429 0.8075 0.1710 0.8051 0.6427 0.1706 0.8066 0.6416 0.8051 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003973098 -381.362746667995 0.55202 -0.08544 0.46658 -0.17799 0.02690 -0.15110 0.12146 -0.00098 0.12049 0.50502 1.28365 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9142,1.0268,1.7048;-.9576,.0567,1.5194;-1.8247,1.326,1.7125;-.6861,-1.7155,.2223;.023,-1.8574,-1.3009;.4712,-1.0151,-1.5592;1.2631,.4116,-1.9384;.9463,.779,-2.765;.6782,-2.5457,-1.4207;1.0574,1.0949,-1.2539;-1.0414,-1.5648,1.1313;-.5073,-2.1041,1.7158;.5967,2.2292,-.117;.0077,1.8083,.5567;1.3325,2.5926,.3776; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.2779726653 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 0.002 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 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9142,1.0268,1.7048;-.9576,.0567,1.5194;-1.8247,1.326,1.7125;-.6861,-1.7155,.2223;.023,-1.8574,-1.3009;.4712,-1.0151,-1.5592;1.2631,.4116,-1.9384;.9463,.779,-2.765;.6782,-2.5457,-1.4207;1.0574,1.0949,-1.2539;-1.0414,-1.5648,1.1313;-.5073,-2.1041,1.7158;.5967,2.2292,-.117;.0077,1.8083,.5567;1.3325,2.5926,.3776; -381.39480749 207.27797267 -588.67278015 -938.53282019 349.86004004 -760.56593499 379.17112750 2.00586458 25.000020129264 25.000020129264 50.000040258528 -25.065828035383 -2.231437151432 -27.297265186816 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9280 -529.8823 -529.8810 -529.8753 -529.8704 -30.3490 -30.0417 -30.0178 -29.5038 -29.4750 -16.0518 -15.9249 -15.8769 -15.8453 -15.8212 -13.0390 -12.9422 -11.7601 -11.6986 -10.9525 -9.8740 -9.7821 -9.7434 -9.7283 -9.6487 3.2117 4.0479 4.1386 4.9381 4.9540 7.5336 8.8561 8.9378 10.3331 10.3860 22.7548 23.0849 23.5669 23.6570 24.1672 25.1017 25.5036 26.1389 26.2644 26.9863 27.2348 27.7688 27.8625 28.9645 29.2261 31.6228 31.9870 32.6223 33.1350 33.2201 33.4264 33.8289 34.1237 36.4864 36.6104 47.6469 47.8082 48.3918 48.5013 48.6605 48.8030 48.8679 48.9014 48.9626 48.9999 49.1656 49.1945 49.7275 49.7824 49.8694 52.5515 52.6590 53.6128 54.3758 54.4985 68.5322 69.3846 69.5401 69.5884 70.0689 74.8002 75.8764 76.0414 77.0375 77.2139 688.6253 688.6918 695.1759 695.4385 696.1357 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.881137 0.461757 0.419774 0.464549 -0.879906 0.460436 -0.879822 0.418606 0.414834 0.461596 -0.875352 0.415036 -0.880648 0.461976 0.418300 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8811 0.5382 0.5802 0.5355 8.8799 0.5396 8.8798 0.5814 0.5852 0.5384 8.8754 0.5850 8.8806 0.5380 0.5817 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 -0.8811 0.4618 0.4198 0.4645 -0.8799 0.4604 -0.8798 0.4186 0.4148 0.4616 -0.8754 0.4150 -0.8806 0.4620 0.4183 1.6492 0.8129 0.8037 0.8095 1.6445 0.8142 1.6507 0.8045 0.8078 0.8132 1.6544 0.8077 1.6491 0.8127 0.8049 1.6492 0.8129 0.8037 0.8095 1.6445 0.8142 1.6507 0.8045 0.8078 0.8132 1.6544 0.8077 1.6491 0.8127 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 0.6423 0.8041 0.1709 0.1705 0.1623 0.6461 0.6429 0.8075 0.1710 0.8051 0.6427 0.1706 0.8066 0.6416 0.8051 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 9 12 10 11 12 13 12 14 -0.003973098 -381.362737207808 0.55202 -0.08542 0.46660 -0.17799 0.02690 -0.15110 0.12146 -0.00097 0.12050 0.50504 1.28370