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:-1.6142,.6779,.9416;-1.141,-.0056,1.4633;-1.9885,.1789,.2112;.004,-1.6815,.9971;.0598,-1.7367,-.7413;.5172,-.9957,-1.2032;1.241,.3741,-1.8704;.8846,1.1196,-1.3287;.1225,-2.5034,-1.3103;2.1914,.4061,-1.7512;-.1343,-1.3924,1.923;.7237,-1.0947,2.2291;.2593,2.1956,-.2063;-.4447,1.6952,.2721;-.1579,2.9913,-.5381; 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 212.0810491514 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 3.221e-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 0.011 sec Total time needed 0.016 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:-1.6142,.6779,.9416;-1.141,-.0056,1.4633;-1.9885,.1789,.2112;.004,-1.6815,.9971;.0598,-1.7367,-.7413;.5172,-.9957,-1.2032;1.241,.3741,-1.8704;.8846,1.1196,-1.3287;.1225,-2.5034,-1.3103;2.1914,.4061,-1.7512;-.1343,-1.3924,1.923;.7237,-1.0947,2.2291;.2593,2.1956,-.2063;-.4447,1.6952,.2721;-.1579,2.9913,-.5381; -381.39193591 212.08104915 -593.47298507 -947.97281170 354.49982663 -760.56199249 379.17005657 2.00585985 25.000036755870 25.000036755870 50.000073511741 -25.063190657717 -2.230070411285 -27.293261069002 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 -530.0455 -530.0167 -529.9852 -529.9764 -529.9099 -30.4536 -30.1295 -30.0963 -29.6207 -29.6097 -16.2721 -16.0909 -15.9598 -15.8775 -15.7059 -13.0742 -12.8051 -12.0111 -11.7435 -11.1336 -9.9946 -9.9568 -9.8563 -9.8103 -9.6152 2.9407 4.0623 4.2609 4.6983 5.0003 7.8011 8.2003 8.4471 9.7903 9.9432 22.2277 22.5542 23.5738 23.8927 24.5433 25.1160 25.3422 26.1254 26.2205 26.5514 27.0990 27.6793 28.4901 28.5409 29.3907 31.5009 31.9469 32.3621 32.6419 33.0559 33.2602 33.7047 34.4857 36.3888 36.8965 47.0590 47.6697 48.3337 48.4210 48.6643 48.7164 48.7665 48.8904 48.9311 48.9871 49.0845 49.3633 49.4988 49.6786 49.8129 51.9518 52.5102 53.7356 54.3738 54.4378 67.4377 68.6761 68.9490 69.6736 70.2584 74.2859 74.4570 74.7140 75.8923 76.6034 687.8831 688.6675 694.2065 694.4669 695.8918 -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 -0.866228 0.455824 0.422051 0.454944 -0.895049 0.457193 -0.874939 0.459287 0.420543 0.416399 -0.862101 0.414309 -0.880437 0.458109 0.420093 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 8.8662 0.5442 0.5779 0.5451 8.8950 0.5428 8.8749 0.5407 0.5795 0.5836 8.8621 0.5857 8.8804 0.5419 0.5799 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 -0.8662 0.4558 0.4221 0.4549 -0.8950 0.4572 -0.8749 0.4593 0.4205 0.4164 -0.8621 0.4143 -0.8804 0.4581 0.4201 1.6740 0.8176 0.8058 0.8146 1.6217 0.8182 1.6538 0.8146 0.8048 0.8064 1.6669 0.8083 1.6482 0.8166 0.8043 1.6740 0.8176 0.8058 0.8146 1.6217 0.8182 1.6538 0.8146 0.8048 0.8064 1.6669 0.8083 1.6482 0.8166 0.8043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6678 0.7983 0.1721 0.1525 0.1359 0.6759 0.6460 0.8025 0.1699 0.6455 0.8068 0.1693 0.8086 0.6438 0.8036 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004268590 -381.359731353598 0.90575 -0.15084 0.75490 -0.10577 0.05372 -0.05204 -0.87557 0.15392 -0.72165 1.04564 2.65781 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:-1.6162,.6788,.9405;-1.1412,-.0039,1.4633;-1.9955,.179,.2134;.0053,-1.6771,.995;.0571,-1.7348,-.7436;.5239,-.997,-1.2022;1.2424,.3742,-1.8737;.8858,1.1191,-1.3308;.122,-2.5034,-1.3098;2.1924,.4051,-1.7515;-.1351,-1.3877,1.9205;.7241,-1.1002,2.2334;.2604,2.1959,-.2074;-.4374,1.6932,.2803;-.1651,2.9875,-.5393; 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 212.0508713724 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 3.235e-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 0.008 sec Total time needed 0.016 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:-1.6162,.6788,.9405;-1.1412,-.0039,1.4633;-1.9955,.179,.2134;.0053,-1.6771,.995;.0571,-1.7348,-.7436;.5239,-.997,-1.2022;1.2424,.3742,-1.8737;.8858,1.1191,-1.3308;.122,-2.5034,-1.3098;2.1924,.4051,-1.7515;-.1351,-1.3877,1.9205;.7241,-1.1002,2.2334;.2604,2.1959,-.2074;-.4374,1.6932,.2803;-.1651,2.9875,-.5393; -381.39193345 212.05087137 -593.44280482 -947.92098382 354.47817900 -760.55599211 379.16405866 2.00587575 25.000038986478 25.000038986478 50.000077972956 -25.062452623331 -2.230011350500 -27.292463973830 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 -530.0466 -530.0104 -529.9775 -529.9760 -529.9147 -30.4448 -30.1243 -30.0888 -29.6193 -29.5986 -16.2627 -16.0859 -15.9635 -15.8698 -15.6972 -13.0668 -12.8049 -11.9999 -11.7439 -11.1322 -9.9917 -9.9520 -9.8520 -9.8080 -9.6098 2.9433 4.0610 4.2601 4.6948 5.0068 7.7930 8.2014 8.4448 9.7747 9.9305 22.2249 22.5594 23.5713 23.9068 24.5572 25.1075 25.3398 26.1158 26.2198 26.5604 27.1102 27.6739 28.4894 28.5327 29.3846 31.4951 31.9436 32.3629 32.6621 33.0459 33.2491 33.7129 34.4665 36.3978 36.8635 47.0561 47.6674 48.3380 48.4276 48.6717 48.7193 48.7672 48.8883 48.9307 48.9919 49.0923 49.3592 49.5045 49.6761 49.8133 51.9834 52.5021 53.7397 54.3693 54.4179 67.4401 68.6847 68.9370 69.6366 70.2400 74.3017 74.4610 74.6511 75.8182 76.5724 687.8804 688.6523 694.2029 694.4390 695.8790 -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 -0.866778 0.456082 0.422280 0.454878 -0.894652 0.456876 -0.874438 0.459294 0.420513 0.416173 -0.862369 0.414380 -0.880459 0.458104 0.420117 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 8.8668 0.5439 0.5777 0.5451 8.8947 0.5431 8.8744 0.5407 0.5795 0.5838 8.8624 0.5856 8.8805 0.5419 0.5799 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 -0.8668 0.4561 0.4223 0.4549 -0.8947 0.4569 -0.8744 0.4593 0.4205 0.4162 -0.8624 0.4144 -0.8805 0.4581 0.4201 1.6735 0.8172 0.8057 0.8147 1.6220 0.8185 1.6545 0.8146 0.8048 0.8065 1.6663 0.8083 1.6484 0.8166 0.8043 1.6735 0.8172 0.8057 0.8147 1.6220 0.8185 1.6545 0.8146 0.8048 0.8065 1.6663 0.8083 1.6484 0.8166 0.8043 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6674 0.7982 0.1718 0.1524 0.1363 0.6755 0.6460 0.8025 0.1702 0.6457 0.8070 0.1691 0.8086 0.6440 0.8036 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004266932 -381.359723073191 0.91335 -0.15209 0.76126 -0.12526 0.05487 -0.07039 -0.84976 0.14909 -0.70067 1.03702 2.63590 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:-1.6172,.6792,.9433;-1.14,-.0042,1.4638;-2.0007,.1813,.2172;.0068,-1.6735,.9938;.0619,-1.7351,-.7433;.5172,-.9945,-1.209;1.2455,.3743,-1.8745;.8874,1.1185,-1.3313;.1222,-2.5038,-1.3099;2.1951,.4051,-1.7489;-.1351,-1.3847,1.9194;.7248,-1.1053,2.2379;.2607,2.1948,-.2058;-.4407,1.6922,.2773;-.1651,2.9846,-.542; 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 212.0264105446 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 3.234e-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:-1.6172,.6792,.9433;-1.14,-.0042,1.4638;-2.0007,.1813,.2172;.0068,-1.6735,.9938;.0619,-1.7351,-.7433;.5172,-.9945,-1.209;1.2455,.3743,-1.8745;.8874,1.1185,-1.3313;.1222,-2.5038,-1.3099;2.1951,.4051,-1.7489;-.1351,-1.3847,1.9194;.7248,-1.1053,2.2379;.2607,2.1948,-.2058;-.4407,1.6922,.2773;-.1651,2.9846,-.542; -381.39194379 212.02641054 -593.41835434 -947.87515623 354.45680189 -760.55308202 379.16113822 2.00588353 25.000039071213 25.000039071213 50.000078142427 -25.062205543793 -2.230008381370 -27.292213925164 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 -530.0471 -530.0049 -529.9743 -529.9709 -529.9155 -30.4410 -30.1218 -30.0849 -29.6165 -29.5940 -16.2597 -16.0814 -15.9666 -15.8633 -15.6969 -13.0641 -12.8078 -11.9912 -11.7443 -11.1278 -9.9890 -9.9538 -9.8457 -9.8058 -9.6080 2.9456 4.0615 4.2595 4.6965 5.0023 7.7937 8.2124 8.4499 9.7874 9.9282 22.2293 22.5658 23.5638 23.9159 24.5637 25.1056 25.3469 26.1078 26.2127 26.5703 27.1101 27.6780 28.5015 28.5256 29.3759 31.5179 31.9383 32.3580 32.6636 33.0622 33.2509 33.7129 34.4625 36.3948 36.8631 47.0661 47.6588 48.3358 48.4322 48.6778 48.7216 48.7700 48.8920 48.9323 48.9939 49.0982 49.3685 49.5103 49.6709 49.8142 51.9947 52.5106 53.7419 54.3647 54.4162 67.4768 68.7025 68.9294 69.6427 70.2623 74.3164 74.4666 74.6848 75.8462 76.5275 687.8917 688.6530 694.2177 694.4565 695.8793 -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 -0.866779 0.456493 0.421907 0.455257 -0.895019 0.457294 -0.874664 0.459045 0.420541 0.416433 -0.862814 0.414697 -0.880007 0.457847 0.419770 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 8.8668 0.5435 0.5781 0.5447 8.8950 0.5427 8.8747 0.5410 0.5795 0.5836 8.8628 0.5853 8.8800 0.5422 0.5802 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 -0.8668 0.4565 0.4219 0.4553 -0.8950 0.4573 -0.8747 0.4590 0.4205 0.4164 -0.8628 0.4147 -0.8800 0.4578 0.4198 1.6734 0.8168 0.8058 0.8144 1.6216 0.8180 1.6542 0.8148 0.8048 0.8064 1.6661 0.8081 1.6488 0.8168 0.8045 1.6734 0.8168 0.8058 0.8144 1.6216 0.8180 1.6542 0.8148 0.8048 0.8064 1.6661 0.8081 1.6488 0.8168 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 0.6666 0.7986 0.1721 0.1528 0.1363 0.6751 0.6459 0.8024 0.1698 0.6458 0.8068 0.1692 0.8083 0.6440 0.8039 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004264653 -381.359732290268 0.89518 -0.14693 0.74825 -0.13029 0.05307 -0.07722 -0.85675 0.15178 -0.70497 1.03093 2.62042 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:-1.6164,.6804,.9485;-1.1372,-.0046,1.4646;-2.0038,.1848,.2227;.0075,-1.6719,.9913;.0604,-1.7332,-.7451;.5238,-.9954,-1.2068;1.246,.3748,-1.8753;.8884,1.1181,-1.3311;.1232,-2.5029,-1.31;2.1957,.4051,-1.7493;-.1362,-1.3862,1.9176;.7224,-1.1076,2.2394;.2594,2.1927,-.2053;-.447,1.6918,.2712;-.1631,2.9829,-.5443; 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 212.0580814803 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 3.232e-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:-1.6164,.6804,.9485;-1.1372,-.0046,1.4646;-2.0038,.1848,.2227;.0075,-1.6719,.9913;.0604,-1.7332,-.7451;.5238,-.9954,-1.2068;1.246,.3748,-1.8753;.8884,1.1181,-1.3311;.1232,-2.5029,-1.31;2.1957,.4051,-1.7493;-.1362,-1.3862,1.9176;.7224,-1.1076,2.2394;.2594,2.1927,-.2053;-.447,1.6918,.2712;-.1631,2.9829,-.5443; -381.39195177 212.05808148 -593.45003325 -947.93665885 354.48662561 -760.55828216 379.16633040 2.00586978 25.000036844158 25.000036844158 50.000073688316 -25.062776254561 -2.230085005294 -27.292861259855 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 -530.0492 -530.0047 -529.9754 -529.9688 -529.9139 -30.4454 -30.1244 -30.0891 -29.6189 -29.5953 -16.2602 -16.0845 -15.9678 -15.8672 -15.6994 -13.0633 -12.8054 -11.9915 -11.7476 -11.1335 -9.9855 -9.9498 -9.8502 -9.8099 -9.6099 2.9486 4.0619 4.2588 4.6974 5.0026 7.7981 8.2266 8.4583 9.8006 9.9369 22.2347 22.5594 23.5693 23.9151 24.5660 25.1062 25.3549 26.1114 26.2150 26.5691 27.1193 27.6795 28.5067 28.5268 29.3746 31.5154 31.9470 32.3596 32.6636 33.0582 33.2522 33.6970 34.4629 36.3980 36.8817 47.0814 47.6690 48.3326 48.4332 48.6770 48.7230 48.7669 48.8939 48.9276 48.9935 49.0916 49.3646 49.5059 49.6686 49.8112 51.9951 52.5012 53.7445 54.3570 54.4225 67.5140 68.7241 68.9550 69.6690 70.2611 74.3338 74.4547 74.7330 75.8653 76.5694 687.9082 688.6526 694.2427 694.4897 695.9079 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 -0.866746 0.456579 0.421846 0.455165 -0.894712 0.457073 -0.874370 0.458990 0.420554 0.416270 -0.862802 0.414740 -0.879987 0.457792 0.419609 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 8.8667 0.5434 0.5782 0.5448 8.8947 0.5429 8.8744 0.5410 0.5794 0.5837 8.8628 0.5853 8.8800 0.5422 0.5804 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 -0.8667 0.4566 0.4218 0.4552 -0.8947 0.4571 -0.8744 0.4590 0.4206 0.4163 -0.8628 0.4147 -0.8800 0.4578 0.4196 1.6734 0.8169 0.8058 0.8145 1.6219 0.8182 1.6545 0.8149 0.8048 0.8065 1.6661 0.8081 1.6487 0.8169 0.8046 1.6734 0.8169 0.8058 0.8145 1.6219 0.8182 1.6545 0.8149 0.8048 0.8065 1.6661 0.8081 1.6487 0.8169 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 0.6661 0.7987 0.1726 0.1533 0.1368 0.6747 0.6459 0.8025 0.1701 0.6458 0.8070 0.1693 0.8082 0.6437 0.8041 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004264436 -381.359731856675 0.90186 -0.14749 0.75436 -0.13026 0.05188 -0.07838 -0.85988 0.15233 -0.70756 1.03723 2.63643 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:-1.6157,.6821,.9491;-1.1376,-.0036,1.4652;-2.0055,.1864,.2247;.007,-1.6728,.9907;.063,-1.7334,-.7446;.5226,-.9947,-1.2083;1.2472,.3745,-1.8758;.8885,1.1176,-1.3321;.1242,-2.5027,-1.3102;2.1967,.4053,-1.7487;-.1374,-1.3866,1.9167;.7207,-1.1072,2.2389;.2587,2.192,-.2081;-.4424,1.6906,.2753;-.1672,2.9813,-.5448; 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 212.0687505649 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 3.226e-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 0.009 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:-1.6157,.6821,.9491;-1.1376,-.0036,1.4652;-2.0055,.1864,.2247;.007,-1.6728,.9907;.063,-1.7334,-.7446;.5226,-.9947,-1.2083;1.2472,.3745,-1.8758;.8885,1.1176,-1.3321;.1242,-2.5027,-1.3102;2.1967,.4053,-1.7487;-.1374,-1.3866,1.9167;.7207,-1.1072,2.2389;.2587,2.192,-.2081;-.4424,1.6906,.2753;-.1672,2.9813,-.5448; -381.39196019 212.06875056 -593.46071075 -947.95926196 354.49855121 -760.56027105 379.16831087 2.00586454 25.000038375194 25.000038375194 50.000076750387 -25.063084821423 -2.230126206529 -27.293211027952 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 -530.0437 -530.0066 -529.9743 -529.9706 -529.9129 -30.4455 -30.1242 -30.0896 -29.6175 -29.5960 -16.2609 -16.0851 -15.9705 -15.8682 -15.7011 -13.0650 -12.8092 -11.9922 -11.7434 -11.1288 -9.9881 -9.9508 -9.8475 -9.8072 -9.6095 2.9503 4.0643 4.2591 4.6994 5.0018 7.7992 8.2279 8.4630 9.8057 9.9460 22.2299 22.5625 23.5624 23.9160 24.5634 25.1063 25.3478 26.1098 26.2108 26.5767 27.1187 27.6796 28.5029 28.5227 29.3704 31.5209 31.9559 32.3631 32.6741 33.0657 33.2549 33.7043 34.4593 36.3953 36.8780 47.0841 47.6692 48.3352 48.4299 48.6762 48.7231 48.7681 48.8936 48.9294 48.9943 49.0946 49.3681 49.5114 49.6720 49.8138 51.9935 52.5040 53.7424 54.3630 54.4225 67.5065 68.7293 68.9513 69.6574 70.2654 74.3524 74.4809 74.7256 75.8860 76.5870 687.9121 688.6595 694.2444 694.4897 695.9033 -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 -0.866816 0.456520 0.421876 0.455319 -0.894908 0.457230 -0.874476 0.459194 0.420558 0.416260 -0.862925 0.414728 -0.880349 0.457992 0.419797 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 8.8668 0.5435 0.5781 0.5447 8.8949 0.5428 8.8745 0.5408 0.5794 0.5837 8.8629 0.5853 8.8803 0.5420 0.5802 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 -0.8668 0.4565 0.4219 0.4553 -0.8949 0.4572 -0.8745 0.4592 0.4206 0.4163 -0.8629 0.4147 -0.8803 0.4580 0.4198 1.6733 0.8169 0.8057 0.8144 1.6217 0.8181 1.6545 0.8147 0.8048 0.8065 1.6660 0.8081 1.6484 0.8167 0.8045 1.6733 0.8169 0.8057 0.8144 1.6217 0.8181 1.6545 0.8147 0.8048 0.8065 1.6660 0.8081 1.6484 0.8167 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 0.6661 0.7987 0.1724 0.1534 0.1368 0.6746 0.6457 0.8025 0.1702 0.6457 0.8070 0.1692 0.8082 0.6436 0.8039 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004264293 -381.359738297360 0.89518 -0.14726 0.74792 -0.13073 0.05250 -0.07823 -0.85239 0.15070 -0.70169 1.02853 2.61431 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:-1.6152,.6845,.953;-1.1379,-.0038,1.4669;-2.0113,.1908,.2307;.0066,-1.6719,.9886;.0654,-1.7333,-.7452;.5247,-.9944,-1.2095;1.2496,.3742,-1.8771;.8884,1.1168,-1.3342;.1265,-2.5029,-1.3103;2.1988,.4062,-1.7477;-.139,-1.3868,1.9149;.7193,-1.1107,2.2401;.258,2.191,-.2104;-.4414,1.6897,.276;-.1695,2.9793,-.5477; 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 212.0378326009 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 3.227e-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:-1.6152,.6845,.953;-1.1379,-.0038,1.4669;-2.0113,.1908,.2307;.0066,-1.6719,.9886;.0654,-1.7333,-.7452;.5247,-.9944,-1.2095;1.2496,.3742,-1.8771;.8884,1.1168,-1.3342;.1265,-2.5029,-1.3103;2.1988,.4062,-1.7477;-.139,-1.3868,1.9149;.7193,-1.1107,2.2401;.258,2.191,-.2104;-.4414,1.6897,.276;-.1695,2.9793,-.5477; -381.39196359 212.03783260 -593.42979620 -947.90001813 354.47022193 -760.55722342 379.16525983 2.00587265 25.000038753688 25.000038753688 50.000077507375 -25.062815549231 -2.230128798559 -27.292944347790 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 -530.0417 -530.0003 -529.9706 -529.9689 -529.9117 -30.4418 -30.1219 -30.0856 -29.6136 -29.5920 -16.2581 -16.0823 -15.9695 -15.8654 -15.7000 -13.0625 -12.8110 -11.9878 -11.7396 -11.1245 -9.9859 -9.9482 -9.8438 -9.8053 -9.6073 2.9530 4.0651 4.2582 4.7007 4.9995 7.7981 8.2347 8.4680 9.8114 9.9481 22.2307 22.5656 23.5581 23.9208 24.5651 25.1043 25.3456 26.1083 26.2083 26.5832 27.1217 27.6789 28.5020 28.5201 29.3647 31.5248 31.9611 32.3646 32.6830 33.0701 33.2558 33.7025 34.4498 36.3935 36.8758 47.0921 47.6703 48.3384 48.4318 48.6795 48.7255 48.7703 48.8962 48.9308 48.9966 49.0979 49.3713 49.5164 49.6729 49.8153 51.9989 52.5047 53.7419 54.3599 54.4219 67.5239 68.7384 68.9507 69.6493 70.2683 74.3664 74.4845 74.7318 75.8922 76.5830 687.9206 688.6595 694.2539 694.4978 695.9057 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 -0.866875 0.456649 0.421771 0.455461 -0.894902 0.457277 -0.874490 0.459222 0.420537 0.416278 -0.863134 0.414765 -0.880293 0.458023 0.419709 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 8.8669 0.5434 0.5782 0.5445 8.8949 0.5427 8.8745 0.5408 0.5795 0.5837 8.8631 0.5852 8.8803 0.5420 0.5803 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 -0.8669 0.4566 0.4218 0.4555 -0.8949 0.4573 -0.8745 0.4592 0.4205 0.4163 -0.8631 0.4148 -0.8803 0.4580 0.4197 1.6732 0.8168 0.8057 0.8143 1.6216 0.8181 1.6545 0.8146 0.8048 0.8065 1.6658 0.8081 1.6484 0.8167 0.8045 1.6732 0.8168 0.8057 0.8143 1.6216 0.8181 1.6545 0.8146 0.8048 0.8065 1.6658 0.8081 1.6484 0.8167 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 0.6657 0.7990 0.1724 0.1536 0.1371 0.6741 0.6456 0.8025 0.1703 0.6457 0.8069 0.1692 0.8082 0.6435 0.8040 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004261771 -381.359741791372 0.88765 -0.14600 0.74165 -0.13340 0.05252 -0.08088 -0.84704 0.15009 -0.69695 1.02094 2.59503 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:-1.6152,.6845,.953;-1.1379,-.0038,1.4669;-2.0113,.1908,.2307;.0066,-1.6719,.9886;.0654,-1.7333,-.7452;.5247,-.9944,-1.2095;1.2496,.3742,-1.8771;.8884,1.1168,-1.3342;.1265,-2.5029,-1.3103;2.1988,.4062,-1.7477;-.139,-1.3868,1.9149;.7193,-1.1107,2.2401;.258,2.191,-.2104;-.4414,1.6897,.276;-.1695,2.9793,-.5477; 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 212.0378326009 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 3.227e-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:-1.6152,.6845,.953;-1.1379,-.0038,1.4669;-2.0113,.1908,.2307;.0066,-1.6719,.9886;.0654,-1.7333,-.7452;.5247,-.9944,-1.2095;1.2496,.3742,-1.8771;.8884,1.1168,-1.3342;.1265,-2.5029,-1.3103;2.1988,.4062,-1.7477;-.139,-1.3868,1.9149;.7193,-1.1107,2.2401;.258,2.191,-.2104;-.4414,1.6897,.276;-.1695,2.9793,-.5477; -381.39197705 212.03783260 -593.42980965 -947.90083490 354.47102525 -760.55809231 379.16611526 2.00587041 25.000038753430 25.000038753430 50.000077506860 -25.062840244092 -2.230129724602 -27.292969968694 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 -530.0410 -530.0040 -529.9719 -529.9719 -529.9125 -30.4423 -30.1223 -30.0864 -29.6139 -29.5929 -16.2584 -16.0828 -15.9700 -15.8657 -15.7007 -13.0630 -12.8116 -11.9884 -11.7401 -11.1250 -9.9867 -9.9486 -9.8443 -9.8060 -9.6081 2.9528 4.0649 4.2580 4.7006 4.9993 7.7977 8.2344 8.4677 9.8109 9.9478 22.2304 22.5654 23.5579 23.9206 24.5648 25.1040 25.3450 26.1079 26.2081 26.5828 27.1214 27.6785 28.5015 28.5197 29.3643 31.5242 31.9603 32.3644 32.6824 33.0696 33.2554 33.7019 34.4493 36.3931 36.8752 47.0914 47.6699 48.3380 48.4311 48.6790 48.7253 48.7697 48.8958 48.9304 48.9960 49.0973 49.3709 49.5161 49.6723 49.8149 51.9984 52.5042 53.7414 54.3594 54.4214 67.5231 68.7382 68.9504 69.6487 70.2679 74.3660 74.4840 74.7314 75.8916 76.5827 687.9190 688.6583 694.2529 694.4961 695.9043 -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 -0.866911 0.456661 0.421790 0.455465 -0.894919 0.457282 -0.874475 0.459224 0.420546 0.416273 -0.863140 0.414769 -0.880338 0.458041 0.419731 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 8.8669 0.5433 0.5782 0.5445 8.8949 0.5427 8.8745 0.5408 0.5795 0.5837 8.8631 0.5852 8.8803 0.5420 0.5803 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 -0.8669 0.4567 0.4218 0.4555 -0.8949 0.4573 -0.8745 0.4592 0.4205 0.4163 -0.8631 0.4148 -0.8803 0.4580 0.4197 1.6731 0.8168 0.8057 0.8143 1.6216 0.8181 1.6545 0.8146 0.8048 0.8065 1.6658 0.8080 1.6484 0.8167 0.8045 1.6731 0.8168 0.8057 0.8143 1.6216 0.8181 1.6545 0.8146 0.8048 0.8065 1.6658 0.8080 1.6484 0.8167 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 0.6657 0.7989 0.1724 0.1536 0.1371 0.6741 0.6456 0.8024 0.1703 0.6457 0.8069 0.1692 0.8082 0.6435 0.8040 0 1 0 2 0 13 1 10 3 4 3 10 4 5 4 8 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.004261771 -381.359755249729 0.88765 -0.14602 0.74163 -0.13340 0.05249 -0.08091 -0.84704 0.15003 -0.69701 1.02097 2.59510