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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0187,-.0354,.1978;-3.1008,.9529,.1341;-3.8976,-.3838,.37;1.7643,.3556,.39;4.6114,-1.1358,2.346;-.1849,-1.8022,-1.1218;-2.9546,2.5532,-.1936;-2.0964,2.7058,-.6111;.9894,1.0488,.7715;.2782,.4679,1.2292;-3.0695,3.2344,.4726;.5571,1.4916,-.0045;4.4884,-1.4679,1.4537;5.3679,-1.5944,1.0899;2.5498,-.5626,-.122;3.287,-.8698,.4604;.4106,-2.2541,-.4979;.4214,-3.1828,-.7403;-.7263,-.5718,1.7112;-1.6251,-.4114,1.3702;-.4533,-1.4184,1.3341;-1.4019,-.5799,-1.8686;-1.8319,-.7963,-2.7006;-2.1144,-.4871,-1.1924;-.3348,1.9165,-1.3767;.1369,2.3756,-2.0772;-.6572,1.0684,-1.7472;1.9759,-1.3287,-.324; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 605.1387279180 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 2.353e-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 0.013 sec Total time needed 0.022 sec 1 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 5 143.9946 AuxInfo=1/0/N:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0187,-.0354,.1978;-3.1008,.9529,.1341;-3.8976,-.3838,.37;1.7643,.3556,.39;4.6114,-1.1358,2.346;-.1849,-1.8022,-1.1218;-2.9546,2.5532,-.1936;-2.0964,2.7058,-.6111;.9894,1.0488,.7715;.2782,.4679,1.2292;-3.0695,3.2344,.4726;.5571,1.4916,-.0045;4.4884,-1.4679,1.4537;5.3679,-1.5944,1.0899;2.5498,-.5626,-.122;3.287,-.8698,.4604;.4106,-2.2541,-.4979;.4214,-3.1828,-.7403;-.7263,-.5718,1.7112;-1.6251,-.4114,1.3702;-.4533,-1.4184,1.3341;-1.4019,-.5799,-1.8686;-1.8319,-.7963,-2.7006;-2.1144,-.4871,-1.1924;-.3348,1.9165,-1.3767;.1369,2.3756,-2.0772;-.6572,1.0684,-1.7472;1.9759,-1.3287,-.324; -686.93272708 605.13872792 -1292.07145500 -2139.79132216 847.71986716 -1369.64690448 682.71417740 2.00617909 44.999952219502 44.999952219502 89.999904439004 -45.136901107489 -4.024327323000 -49.161228430489 0 1 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62.5814 63.4997 63.9166 64.6490 65.6011 66.1638 66.6077 67.9173 68.3566 69.0455 69.2428 69.7982 69.9033 70.2348 72.0748 72.5678 73.4250 76.9995 682.5853 683.9954 686.3707 686.5147 689.0286 689.5956 691.3801 691.8083 694.7506 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.889936 0.480226 0.455761 0.503310 0.453944 0.458784 -0.848887 0.454755 -0.885128 0.490075 0.451367 0.484787 -0.827461 0.455222 -0.907365 0.486581 -0.873258 0.449152 -0.868035 0.462759 0.448499 -0.879005 0.452866 0.470837 -0.872900 0.458194 0.465420 0.469436 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8899 0.5198 0.5442 0.4967 0.5461 0.5412 8.8489 0.5452 8.8851 0.5099 0.5486 0.5152 8.8275 0.5448 8.9074 0.5134 8.8733 0.5508 8.8680 0.5372 0.5515 8.8790 0.5471 0.5292 8.8729 0.5418 0.5346 0.5306 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8899 0.4802 0.4558 0.5033 0.4539 0.4588 -0.8489 0.4548 -0.8851 0.4901 0.4514 0.4848 -0.8275 0.4552 -0.9074 0.4866 -0.8733 0.4492 -0.8680 0.4628 0.4485 -0.8790 0.4529 0.4708 -0.8729 0.4582 0.4654 0.4694 1.6948 0.7920 0.7769 0.7587 0.7764 0.8054 1.6973 0.7998 1.6991 0.7871 0.7799 0.7918 1.7184 0.7752 1.6657 0.7902 1.6832 0.7824 1.7004 0.8040 0.8043 1.6970 0.7789 0.7988 1.7038 0.7746 0.8021 0.7990 1.6948 0.7920 0.7769 0.7587 0.7764 0.8054 1.6973 0.7998 1.6991 0.7871 0.7799 0.7918 1.7184 0.7752 1.6657 0.7902 1.6832 0.7824 1.7004 0.8040 0.8043 1.6970 0.7789 0.7988 1.7038 0.7746 0.8021 0.7990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6168 0.7740 0.1132 0.1538 0.1724 0.4494 0.3083 0.7757 0.6908 0.1111 0.7252 0.7786 0.5571 0.6271 0.2279 0.1612 0.7747 0.1569 0.6297 0.6735 0.7806 0.1227 0.6889 0.7405 0.7772 0.6407 0.1339 0.7722 0.6646 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 5 21 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010362591 -686.865540214320 -0.52525 0.66359 0.13834 -0.70921 0.26328 -0.44593 -1.22577 0.37237 -0.85341 0.97278 2.47261 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0193,-.035,.1986;-3.1045,.9527,.129;-3.8975,-.3858,.3696;1.764,.356,.3895;4.6121,-1.1357,2.3453;-.1849,-1.8023,-1.122;-2.9535,2.553,-.1936;-2.0948,2.7048,-.61;.99,1.0494,.7723;.2786,.4687,1.2297;-3.0689,3.2342,.4725;.5575,1.4927,-.0034;4.4886,-1.4679,1.453;5.3679,-1.5928,1.0883;2.5486,-.5634,-.122;3.2862,-.8707,.4598;.4097,-2.2543,-.4973;.422,-3.1828,-.7408;-.7267,-.5707,1.7112;-1.6254,-.4108,1.3697;-.4538,-1.4179,1.3353;-1.4019,-.579,-1.8679;-1.8313,-.7951,-2.7003;-2.1143,-.4893,-1.1911;-.3344,1.9162,-1.3761;.1377,2.3754,-2.0763;-.6555,1.0676,-1.7465;1.9743,-1.3294,-.3237; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 605.1716199279 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 2.353e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.057 sec Total time needed 0.134 sec 1 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 5 143.9946 AuxInfo=1/0/N:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0193,-.035,.1986;-3.1045,.9527,.129;-3.8975,-.3858,.3696;1.764,.356,.3895;4.6121,-1.1357,2.3453;-.1849,-1.8023,-1.122;-2.9535,2.553,-.1936;-2.0948,2.7048,-.61;.99,1.0494,.7723;.2786,.4687,1.2297;-3.0689,3.2342,.4725;.5575,1.4927,-.0034;4.4886,-1.4679,1.453;5.3679,-1.5928,1.0883;2.5486,-.5634,-.122;3.2862,-.8707,.4598;.4097,-2.2543,-.4973;.422,-3.1828,-.7408;-.7267,-.5707,1.7112;-1.6254,-.4108,1.3697;-.4538,-1.4179,1.3353;-1.4019,-.579,-1.8679;-1.8313,-.7951,-2.7003;-2.1143,-.4893,-1.1911;-.3344,1.9162,-1.3761;.1377,2.3754,-2.0763;-.6555,1.0676,-1.7465;1.9743,-1.3294,-.3237; -686.93274145 605.17161993 -1292.10436138 -2139.85860950 847.75424813 -1369.64676889 682.71402744 2.00617933 44.999951781103 44.999951781103 89.999903562206 -45.136910426820 -4.024340947392 -49.161251374212 0 1 2 3 4 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AuxInfo=1/0/N:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-3.0193,-.035,.1986;-3.1045,.9527,.129;-3.8975,-.3858,.3696;1.764,.356,.3895;4.6121,-1.1357,2.3453;-.1849,-1.8023,-1.122;-2.9535,2.553,-.1936;-2.0948,2.7048,-.61;.99,1.0494,.7723;.2786,.4687,1.2297;-3.0689,3.2342,.4725;.5575,1.4927,-.0034;4.4886,-1.4679,1.453;5.3679,-1.5928,1.0883;2.5486,-.5634,-.122;3.2862,-.8707,.4598;.4097,-2.2543,-.4973;.422,-3.1828,-.7408;-.7267,-.5707,1.7112;-1.6254,-.4108,1.3697;-.4538,-1.4179,1.3353;-1.4019,-.579,-1.8679;-1.8313,-.7951,-2.7003;-2.1143,-.4893,-1.1911;-.3344,1.9162,-1.3761;.1377,2.3754,-2.0763;-.6555,1.0676,-1.7465;1.9743,-1.3294,-.3237; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 605.1716199279 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 2.353e-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 1.171 sec Total time needed 1.178 sec 1 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 5 143.9946 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