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:-1.936,-1.5628,-1.0266;-2.3131,-.7098,-1.3294;-2.6542,-2.1946,-.962;2.3416,.2985,-.0781;-.3703,.9127,2.8922;1.3259,-4.3665,1.0489;-1.1373,2.4568,.0267;-1.2067,3.3884,.2498;1.8198,-.1966,-.7905;1.1302,-.7765,-.2836;-.8048,1.9897,.8235;1.2944,.4954,-1.3602;-.0098,.9481,2.0023;-.0695,.0375,1.6332;2.8034,1.0106,1.2379;2.0176,1.2379,1.7557;.7263,-3.7851,1.521;.7033,-4.0955,2.4288;.0624,-1.3649,.5837;-.7534,-1.5031,.0142;.3139,-2.2402,.9606;-2.6893,.9114,-1.7564;-3.5355,1.1884,-2.113;-2.4459,1.541,-1.0612;.4683,1.5197,-2.0062;-.0812,1.9909,-1.3466;-.1408,1.2037,-2.6813;3.4034,1.7594,1.2578; 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 609.7817677802 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 2.580e-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 0.034 sec Total time needed 0.043 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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65.1490 65.8385 66.2933 67.8128 68.8052 68.9691 69.0874 69.4226 70.0156 70.8316 71.2141 71.5758 73.6067 74.5741 75.1736 683.5306 684.2988 685.5614 686.0469 688.8278 690.3160 690.8756 692.9275 694.4859 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 -0.882826 0.470112 0.443543 0.498895 0.450126 0.455058 -0.880489 0.451763 -0.875916 0.497038 0.468238 0.501755 -0.881259 0.471755 -0.849977 0.457906 -0.833112 0.453467 -0.950698 0.488708 0.489013 -0.868450 0.447588 0.456981 -0.865671 0.468170 0.460241 0.458039 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 8.8828 0.5299 0.5565 0.5011 0.5499 0.5449 8.8805 0.5482 8.8759 0.5030 0.5318 0.4982 8.8813 0.5282 8.8500 0.5421 8.8331 0.5465 8.9507 0.5113 0.5110 8.8685 0.5524 0.5430 8.8657 0.5318 0.5398 0.5420 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.5418 0.5305 0.2334 0.1431 0.2401 0.6521 0.1402 0.7156 0.7719 0.7759 0.1474 0.5887 0.6351 0.7820 0.7071 0.6650 0.7626 0 1 0 2 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 24 25 24 26 -0.010221118 -686.863345989611 -1.71485 0.90585 -0.80900 0.23972 -0.15406 0.08566 1.89315 -0.31467 1.57848 1.77579 4.51369 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:-1.9375,-1.5639,-1.0258;-2.3135,-.7112,-1.3312;-2.6558,-2.1947,-.9598;2.3407,.2989,-.0775;-.3708,.9129,2.8924;1.326,-4.3672,1.0478;-1.1369,2.4581,.0262;-1.206,3.3893,.25;1.8193,-.1967,-.7897;1.1302,-.777,-.2833;-.8052,1.9898,.8227;1.2939,.4949,-1.3595;-.0107,.9482,2.0026;-.0685,.0373,1.6342;2.8028,1.01,1.2376;2.0174,1.2376,1.756;.7266,-3.7858,1.5208;.7076,-4.0936,2.4291;.062,-1.3663,.5836;-.7542,-1.5041,.0147;.3142,-2.2416,.9602;-2.6901,.9115,-1.7561;-3.5348,1.1896,-2.1155;-2.4473,1.5419,-1.0614;.4699,1.5207,-2.0061;-.0793,1.9922,-1.3466;-.1397,1.2047,-2.6807;3.4028,1.7591,1.2566; 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 609.7061293682 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 2.579e-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 0.200 sec Total time needed 0.208 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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0.1320 0.5420 0.5306 0.2334 0.1429 0.2402 0.6523 0.1401 0.7156 0.7719 0.7759 0.1475 0.5888 0.6351 0.7820 0.7073 0.6650 0.7627 0 1 0 2 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 24 25 24 26 -0.010218021 -686.863359282938 -1.70843 0.90625 -0.80219 0.24355 -0.15415 0.08940 1.89008 -0.31327 1.57681 1.77139 4.50251 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:-1.9399,-1.5653,-1.0253;-2.3165,-.7119,-1.3281;-2.6582,-2.1954,-.9562;2.3399,.2976,-.0752;-.3716,.9134,2.8924;1.3261,-4.3688,1.0457;-1.1358,2.4597,.0259;-1.2049,3.3908,.2502;1.8185,-.1969,-.7885;1.1289,-.7776,-.284;-.8047,1.9908,.8222;1.2948,.4959,-1.3581;-.0105,.9475,2.003;-.0722,.0371,1.6341;2.8018,1.0093,1.2376;2.0167,1.2379,1.756;.7284,-3.7869,1.5203;.7154,-4.0908,2.4298;.0612,-1.3687,.5834;-.7552,-1.5062,.0148;.3143,-2.2439,.9597;-2.6902,.912,-1.7576;-3.5333,1.191,-2.12;-2.4486,1.5427,-1.0629;.4721,1.5224,-2.0057;-.0774,1.9942,-1.3467;-.1378,1.2061,-2.6801;3.4016,1.7587,1.2545; 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 609.5912093191 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 2.578e-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 0.038 sec Total time needed 0.054 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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65.1233 65.8255 66.3031 67.8294 68.8004 68.9723 69.0821 69.4181 70.0051 70.8298 71.1978 71.5588 73.6380 74.5830 75.1834 683.5275 684.2917 685.5623 686.0367 688.8292 690.2931 690.8521 692.9315 694.4870 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 -0.882581 0.470028 0.443554 0.498985 0.450170 0.455083 -0.880354 0.451710 -0.876038 0.497025 0.467999 0.501645 -0.881114 0.471551 -0.849806 0.458089 -0.832991 0.453480 -0.950808 0.488529 0.488906 -0.868288 0.447582 0.456807 -0.865464 0.468068 0.460109 0.458121 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 8.8826 0.5300 0.5564 0.5010 0.5498 0.5449 8.8804 0.5483 8.8760 0.5030 0.5320 0.4984 8.8811 0.5284 8.8498 0.5419 8.8330 0.5465 8.9508 0.5115 0.5111 8.8683 0.5524 0.5432 8.8655 0.5319 0.5399 0.5419 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.1319 0.5421 0.5307 0.2333 0.1427 0.2401 0.6526 0.1399 0.7154 0.7719 0.7759 0.1476 0.5891 0.6350 0.7820 0.7077 0.6652 0.7628 0 1 0 2 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 24 25 24 26 -0.010213507 -686.863362328255 -1.70864 0.90825 -0.80039 0.25045 -0.15473 0.09572 1.88998 -0.31198 1.57800 1.77197 4.50398 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:-1.943,-1.566,-1.0236;-2.3184,-.7131,-1.3281;-2.6624,-2.1952,-.9527;2.3389,.2973,-.0735;-.3727,.9133,2.8925;1.3265,-4.3699,1.0436;-1.135,2.4613,.0257;-1.204,3.3925,.25;1.8179,-.1973,-.7875;1.1284,-.7784,-.2838;-.8042,1.9926,.8221;1.2949,.4957,-1.3573;-.0119,.9469,2.0028;-.0714,.0359,1.6355;2.8014,1.0087,1.238;2.0162,1.2372,1.7563;.7304,-3.7877,1.5197;.7233,-4.0888,2.4305;.0599,-1.3702,.5834;-.7563,-1.5078,.015;.3134,-2.2455,.9595;-2.6897,.9121,-1.7591;-3.5317,1.1917,-2.1237;-2.4488,1.5435,-1.065;.4735,1.5237,-2.0054;-.0763,1.9957,-1.3468;-.1362,1.2077,-2.68;3.4003,1.7587,1.2534; 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 609.4856595962 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 2.581e-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 0.019 sec Total time needed 0.038 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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65.1156 65.8256 66.2905 67.8326 68.7942 68.9691 69.0805 69.4187 70.0037 70.8308 71.2047 71.5568 73.6429 74.5854 75.1676 683.5259 684.2934 685.5599 686.0322 688.8294 690.2850 690.8454 692.9311 694.4832 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 -0.882540 0.470041 0.443528 0.499000 0.450166 0.455099 -0.880282 0.451624 -0.876116 0.496999 0.468025 0.501611 -0.881139 0.471531 -0.849657 0.458066 -0.832941 0.453447 -0.950773 0.488552 0.488811 -0.868184 0.447540 0.456737 -0.865424 0.468031 0.460038 0.458210 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 8.8825 0.5300 0.5565 0.5010 0.5498 0.5449 8.8803 0.5484 8.8761 0.5030 0.5320 0.4984 8.8811 0.5285 8.8497 0.5419 8.8329 0.5466 8.9508 0.5114 0.5112 8.8682 0.5525 0.5433 8.8654 0.5320 0.5400 0.5418 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.1319 0.5423 0.5308 0.2332 0.1424 0.2401 0.6528 0.1398 0.7154 0.7718 0.7759 0.1476 0.5894 0.6350 0.7821 0.7081 0.6652 0.7629 0 1 0 2 0 19 1 21 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 24 25 24 26 -0.010209073 -686.863366418880 -1.70339 0.90928 -0.79412 0.25474 -0.15483 0.09991 1.88811 -0.31094 1.57718 1.76864 4.49553 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:-1.943,-1.566,-1.0236;-2.3184,-.7131,-1.3281;-2.6624,-2.1952,-.9527;2.3389,.2973,-.0735;-.3727,.9133,2.8925;1.3265,-4.3699,1.0436;-1.135,2.4613,.0257;-1.204,3.3925,.25;1.8179,-.1973,-.7875;1.1284,-.7784,-.2838;-.8042,1.9926,.8221;1.2949,.4957,-1.3573;-.0119,.9469,2.0028;-.0714,.0359,1.6355;2.8014,1.0087,1.238;2.0162,1.2372,1.7563;.7304,-3.7877,1.5197;.7233,-4.0888,2.4305;.0599,-1.3702,.5834;-.7563,-1.5078,.015;.3134,-2.2455,.9595;-2.6897,.9121,-1.7591;-3.5317,1.1917,-2.1237;-2.4488,1.5435,-1.065;.4735,1.5237,-2.0054;-.0763,1.9957,-1.3468;-.1362,1.2077,-2.68;3.4003,1.7587,1.2534; 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 609.4856595962 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 2.581e-02 Time for diagonalization 0.011 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 0.039 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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