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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2466,-3.0081,3.3733;.5138,-3.9285,3.4282;.3997,-2.6303,4.2416;2.7013,.4917,.8606;-2.9287,1.7639,.682;-2.3195,-1.7929,-.407;-2.97,1.5666,-2.5009;-3.105,2.3743,-3.0003;1.7333,.4993,1.0951;1.3129,-.4917,1.1138;-2.1905,1.1292,-2.8766;1.2098,1.0763,.4112;-2.3242,1.3854,.0386;-2.6941,1.5722,-.8623;4.269,.5261,.4194;4.9115,.0074,.9089;-1.5829,-1.1776,-.3582;-1.9528,-.3137,-.0637;.7076,-1.7105,1.0597;.5597,-2.1644,1.9185;-.152,-1.6455,.5973;-.53,.1009,-2.6439;-.8401,-.5728,-2.0131;-.0709,-.3609,-3.3492;.4021,1.817,-.5614;-.504,1.9262,-.2231;.2934,1.3409,-1.4029;4.6726,1.3844,.2658; 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 582.7893731793 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 2.282e-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 0.012 sec Total time needed 0.019 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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2466,-3.0081,3.3733;.5138,-3.9285,3.4282;.3997,-2.6303,4.2416;2.7013,.4917,.8606;-2.9287,1.7639,.682;-2.3195,-1.7929,-.407;-2.97,1.5666,-2.5009;-3.105,2.3743,-3.0003;1.7333,.4993,1.0951;1.3129,-.4917,1.1138;-2.1905,1.1292,-2.8766;1.2098,1.0763,.4112;-2.3242,1.3854,.0386;-2.6941,1.5722,-.8623;4.269,.5261,.4194;4.9115,.0074,.9089;-1.5829,-1.1776,-.3582;-1.9528,-.3137,-.0637;.7076,-1.7105,1.0597;.5597,-2.1644,1.9185;-.152,-1.6455,.5973;-.53,.1009,-2.6439;-.8401,-.5728,-2.0131;-.0709,-.3609,-3.3492;.4021,1.817,-.5614;-.504,1.9262,-.2231;.2934,1.3409,-1.4029;4.6726,1.3844,.2658; -686.92667765 582.78937318 -1269.71605083 -2095.90792738 826.19187654 -1369.67528562 682.74860796 2.00611948 45.000007289718 45.000007289718 90.000014579436 -45.143239092942 -4.022484517209 -49.165723610151 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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65.2951 66.4832 68.0757 68.4181 68.8015 69.1511 69.9024 70.1584 70.3759 70.7386 71.7130 72.4659 74.9833 77.5921 682.7950 683.9075 685.3859 687.5088 688.1453 689.2144 691.9103 692.4372 695.1272 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 -0.827538 0.451698 0.450382 0.496655 0.451611 0.451570 -0.854311 0.446134 -0.904273 0.505489 0.454600 0.498265 -0.887716 0.473594 -0.824908 0.457173 -0.877387 0.469497 -0.918094 0.479267 0.470287 -0.867085 0.457155 0.450824 -0.882131 0.462578 0.458344 0.458317 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 8.8275 0.5483 0.5496 0.5033 0.5484 0.5484 8.8543 0.5539 8.9043 0.4945 0.5454 0.5017 8.8877 0.5264 8.8249 0.5428 8.8774 0.5305 8.9181 0.5207 0.5297 8.8671 0.5428 0.5492 8.8821 0.5374 0.5417 0.5417 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.2838 0.2440 0.6248 0.1487 0.1050 0.7729 0.7719 0.6481 0.1278 0.1086 0.6474 0.6678 0.6938 0.7787 0.1038 0.6966 0.7019 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009551389 -686.862411110847 -0.06653 0.84572 0.77919 -0.68837 0.01845 -0.66992 0.32718 0.46141 0.78860 1.29530 3.29239 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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2445,-3.0078,3.3738;.5102,-3.9283,3.4314;.3963,-2.6294,4.2424;2.7058,.4946,.8632;-2.9293,1.7643,.6825;-2.3181,-1.795,-.4074;-2.9721,1.5671,-2.5014;-3.1089,2.3746,-3.0011;1.7362,.4963,1.093;1.3201,-.4962,1.1067;-2.1929,1.1302,-2.8783;1.2127,1.0737,.4095;-2.3273,1.3861,.0368;-2.6977,1.5731,-.864;4.2722,.5275,.4188;4.9153,.0084,.9078;-1.5835,-1.1778,-.3567;-1.9566,-.3142,-.0663;.7087,-1.7119,1.0603;.5581,-2.1626,1.9203;-.1502,-1.6477,.5958;-.5313,.1011,-2.6432;-.8397,-.573,-2.0123;-.0706,-.3593,-3.3485;.4024,1.8169,-.5588;-.5036,1.9261,-.2201;.2924,1.3423,-1.4009;4.6756,1.3862,.2681; 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 582.6320403688 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 2.281e-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 0.147 sec Total time needed 0.196 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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2445,-3.0078,3.3738;.5102,-3.9283,3.4314;.3963,-2.6294,4.2424;2.7058,.4946,.8632;-2.9293,1.7643,.6825;-2.3181,-1.795,-.4074;-2.9721,1.5671,-2.5014;-3.1089,2.3746,-3.0011;1.7362,.4963,1.093;1.3201,-.4962,1.1067;-2.1929,1.1302,-2.8783;1.2127,1.0737,.4095;-2.3273,1.3861,.0368;-2.6977,1.5731,-.864;4.2722,.5275,.4188;4.9153,.0084,.9078;-1.5835,-1.1778,-.3567;-1.9566,-.3142,-.0663;.7087,-1.7119,1.0603;.5581,-2.1626,1.9203;-.1502,-1.6477,.5958;-.5313,.1011,-2.6432;-.8397,-.573,-2.0123;-.0706,-.3593,-3.3485;.4024,1.8169,-.5588;-.5036,1.9261,-.2201;.2924,1.3423,-1.4009;4.6756,1.3862,.2681; -686.92663900 582.63204037 -1269.55867937 -2095.60384976 826.04517039 -1369.67400337 682.74736437 2.00612126 45.000009304815 45.000009304815 90.000018609630 -45.143080651389 -4.022434495200 -49.165515146588 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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0.4751 0.5299 0.2831 0.2439 0.6245 0.1487 0.1049 0.7729 0.7719 0.6482 0.1275 0.1086 0.6473 0.6680 0.6939 0.7787 0.1037 0.6967 0.7022 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009544767 -686.862427031067 -0.06238 0.84730 0.78492 -0.68410 0.01957 -0.66453 0.32432 0.46117 0.78549 1.29410 3.28934 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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2371,-3.0057,3.3741;.4981,-3.9268,3.4402;.3847,-2.6242,4.2426;2.7168,.4865,.8539;-2.9322,1.764,.6823;-2.316,-1.7996,-.4072;-2.9793,1.5684,-2.5031;-3.1207,2.3751,-3.0035;1.7471,.49,1.0869;1.3252,-.4993,1.1076;-2.2003,1.1333,-2.8821;1.2199,1.0699,.4083;-2.3358,1.3864,.0317;-2.7056,1.5761,-.8694;4.2837,.5326,.4179;4.9283,.0127,.9052;-1.5844,-1.1794,-.3554;-1.9609,-.3165,-.0684;.714,-1.7143,1.0594;.5626,-2.1669,1.9186;-.1455,-1.6508,.5951;-.5339,.1024,-2.6419;-.8413,-.5723,-2.0117;-.0702,-.3554,-3.3471;.4037,1.8161,-.5518;-.5025,1.9244,-.2124;.291,1.3444,-1.3949;4.6847,1.3937,.2764; 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 582.1558385094 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 2.277e-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 0.014 sec Total time needed 0.021 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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64.0671 65.2938 66.5195 68.0123 68.4221 68.7822 69.1405 69.8878 70.1105 70.3981 70.7582 71.7692 72.4352 74.9771 77.6591 682.8011 683.9029 685.3798 687.4711 688.1432 689.2096 691.8891 692.4124 695.1330 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 -0.827405 0.451614 0.450139 0.496929 0.451204 0.451339 -0.853884 0.446285 -0.905115 0.506127 0.454742 0.498552 -0.888429 0.474122 -0.824591 0.457147 -0.877431 0.469520 -0.918029 0.479406 0.470182 -0.867130 0.456857 0.450503 -0.881415 0.462335 0.458121 0.458306 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 8.8274 0.5484 0.5499 0.5031 0.5488 0.5487 8.8539 0.5537 8.9051 0.4939 0.5453 0.5014 8.8884 0.5259 8.8246 0.5429 8.8774 0.5305 8.9180 0.5206 0.5298 8.8671 0.5431 0.5495 8.8814 0.5377 0.5419 0.5417 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 -0.8274 0.4516 0.4501 0.4969 0.4512 0.4513 -0.8539 0.4463 -0.9051 0.5061 0.4547 0.4986 -0.8884 0.4741 -0.8246 0.4571 -0.8774 0.4695 -0.9180 0.4794 0.4702 -0.8671 0.4569 0.4505 -0.8814 0.4623 0.4581 0.4583 1.7117 0.7781 0.7795 0.7808 0.7814 0.7799 1.6882 0.7844 1.6686 0.7614 0.8038 0.7759 1.6888 0.7968 1.7281 0.7737 1.6969 0.8008 1.6491 0.7955 0.7990 1.6943 0.8049 0.7815 1.6903 0.8025 0.8067 0.7725 1.7117 0.7781 0.7795 0.7808 0.7814 0.7799 1.6882 0.7844 1.6686 0.7614 0.8038 0.7759 1.6888 0.7968 1.7281 0.7737 1.6969 0.8008 1.6491 0.7955 0.7990 1.6943 0.8049 0.7815 1.6903 0.8025 0.8067 0.7725 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7779 0.7790 0.1444 0.6042 0.1722 0.7774 0.7781 0.7833 0.7121 0.1695 0.4749 0.5297 0.2831 0.2436 0.6239 0.1484 0.1045 0.7729 0.7719 0.6486 0.1270 0.1085 0.6475 0.6686 0.6942 0.7789 0.1034 0.6975 0.7025 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009527108 -686.862449864568 -0.06855 0.85292 0.78436 -0.68202 0.02033 -0.66168 0.33654 0.45671 0.79325 1.29703 3.29680 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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.233,-3.0039,3.3749;.4912,-3.9258,3.4446;.3779,-2.6208,4.243;2.7223,.4854,.8501;-2.935,1.7624,.681;-2.3162,-1.8006,-.4069;-2.9837,1.569,-2.504;-3.127,2.3752,-3.0044;1.753,.4855,1.084;1.332,-.5043,1.1026;-2.2039,1.1355,-2.883;1.2223,1.0682,.4103;-2.3381,1.3858,.0302;-2.7078,1.5745,-.8711;4.2897,.5355,.4172;4.9343,.0146,.903;-1.5844,-1.1803,-.3565;-1.9598,-.3178,-.0672;.7152,-1.7171,1.0582;.5638,-2.1678,1.9183;-.1454,-1.6494,.5973;-.5344,.1046,-2.6418;-.8433,-.5703,-2.0125;-.07,-.3531,-3.3464;.404,1.8145,-.5484;-.5024,1.9224,-.2099;.2915,1.3444,-1.3925;4.6893,1.3985,.2814; 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 581.9547381538 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 2.281e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.046 sec Total time needed 0.073 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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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 581.6284619639 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 2.292e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.079 sec Total time needed 0.105 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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0.5298 0.2827 0.2431 0.6243 0.1481 0.1041 0.7728 0.7719 0.6491 0.1268 0.1086 0.6482 0.6692 0.6944 0.7792 0.1036 0.6976 0.7024 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009511821 -686.862471584596 -0.08798 0.86175 0.77377 -0.66765 0.02010 -0.64755 0.35086 0.45488 0.80574 1.29122 3.28202 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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2135,-2.994,3.3789;.4616,-3.918,3.4585;.3486,-2.6044,4.2453;2.7403,.4785,.8395;-2.9449,1.7549,.6765;-2.3106,-1.8036,-.4071;-2.9984,1.5676,-2.5045;-3.1525,2.3728,-3.0027;1.7717,.4721,1.0737;1.3506,-.5175,1.0936;-2.217,1.1422,-2.8886;1.2341,1.0574,.4086;-2.3405,1.3815,.0306;-2.7088,1.5715,-.8705;4.3111,.548,.4162;4.9566,.0202,.8925;-1.5802,-1.1813,-.3573;-1.9586,-.3205,-.0665;.7236,-1.7275,1.0534;.565,-2.1704,1.9158;-.135,-1.6544,.5908;-.5393,.1149,-2.641;-.8466,-.5626,-2.0133;-.0724,-.3415,-3.3446;.4036,1.806,-.5399;-.5014,1.9135,-.1986;.2892,1.3427,-1.3876;4.705,1.4167,.2997; 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 581.4922374827 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 2.295e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.062 sec Total time needed 0.085 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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65.2719 66.5164 67.9756 68.4482 68.7868 69.1535 69.9115 70.1185 70.4134 70.7725 71.7761 72.4018 74.8894 77.5556 682.7995 683.9014 685.3643 687.4327 688.1288 689.2268 691.8902 692.3756 695.0798 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 -0.827842 0.451634 0.450063 0.497446 0.450972 0.451215 -0.853231 0.446276 -0.905819 0.506637 0.454587 0.499173 -0.888161 0.473711 -0.824762 0.457259 -0.877190 0.469362 -0.917141 0.479212 0.469837 -0.866991 0.456556 0.450163 -0.882165 0.462591 0.458275 0.458336 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 8.8278 0.5484 0.5499 0.5026 0.5490 0.5488 8.8532 0.5537 8.9058 0.4934 0.5454 0.5008 8.8882 0.5263 8.8248 0.5427 8.8772 0.5306 8.9171 0.5208 0.5302 8.8670 0.5434 0.5498 8.8822 0.5374 0.5417 0.5417 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.1694 0.4748 0.5298 0.2826 0.2429 0.6248 0.1480 0.1037 0.7728 0.7719 0.6490 0.1266 0.1087 0.6485 0.6694 0.6944 0.7793 0.1041 0.6979 0.7019 0 1 0 2 0 19 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 17 12 25 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009507410 -686.862475893094 -0.10197 0.86559 0.76362 -0.65820 0.01964 -0.63856 0.35666 0.45368 0.81034 1.28356 3.26255 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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.2135,-2.994,3.3789;.4616,-3.918,3.4585;.3486,-2.6044,4.2453;2.7403,.4785,.8395;-2.9449,1.7549,.6765;-2.3106,-1.8036,-.4071;-2.9984,1.5676,-2.5045;-3.1525,2.3728,-3.0027;1.7717,.4721,1.0737;1.3506,-.5175,1.0936;-2.217,1.1422,-2.8886;1.2341,1.0574,.4086;-2.3405,1.3815,.0306;-2.7088,1.5715,-.8705;4.3111,.548,.4162;4.9566,.0202,.8925;-1.5802,-1.1813,-.3573;-1.9586,-.3205,-.0665;.7236,-1.7275,1.0534;.565,-2.1704,1.9158;-.135,-1.6544,.5908;-.5393,.1149,-2.641;-.8466,-.5626,-2.0133;-.0724,-.3415,-3.3446;.4036,1.806,-.5399;-.5014,1.9135,-.1986;.2892,1.3427,-1.3876;4.705,1.4167,.2997; 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 581.4922374827 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 2.295e-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 0.020 sec Total time needed 0.027 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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