Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 B F F F O 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 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.6204,-1.5144,-.0186;.1114,-2.6548,.3414;-.9283,-1.6041,-1.4117;-1.8406,-1.4732,.6787;.1974,-.3509,.2656;-.2682,.4832,.0985;1.6887,-2.8874,-1.1079;-.6616,1.9571,-1.5029;2.4519,-.7047,-1.8649;-2.6836,1.5416,1.2238;-2.0822,1.9305,.5594;1.84,2.8306,.1653;1.8154,2.3362,1.0142;-2.755,.6181,.9627;2.3148,2.2482,-.4359;-.7577,2.3093,-.5968;.1297,2.6406,-.3401;1.9502,-2.7345,-2.023;1.1021,-2.5456,-2.434;2.1795,.1752,-1.5703;1.5584,-.0323,-.8422;1.5773,1.1494,2.319;1.348,.3991,1.7524;.7384,1.3074,2.791;-.2021,.8752,-2.936;.7144,.7056,-2.6495;-.6647,.0792,-2.6511;-1.0291,1.0242,3.3662;-1.028,.0719,3.2378;-1.6394,1.3398,2.667; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1074.4224782643 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 2.019e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 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 4 211.8008096 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59.4108 60.1835 60.6245 66.5648 68.8405 69.1977 69.5193 70.2452 70.3252 71.0509 71.1499 71.4543 72.3629 72.4964 73.5919 74.9370 75.6534 76.4867 76.6161 76.7126 77.3166 77.6271 77.8585 78.0088 78.3797 88.3132 91.0410 92.2131 92.5956 274.2280 690.7786 691.9847 692.5009 694.4620 696.6019 696.9389 697.4514 698.4113 700.1211 893.5692 894.9828 902.4169 -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 28 29 B F F F O 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 0.697517 -0.403883 -0.433537 -0.407820 -0.776277 0.431734 0.447237 0.442471 0.428832 -0.885762 0.458689 -0.886614 0.446787 0.429512 0.424887 -0.921678 0.449292 -0.855764 0.428095 -0.907238 0.448748 -0.896783 0.434879 0.440516 -0.883893 0.431499 0.432612 -0.875301 0.415382 0.445861 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 B F F F O 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 4.3025 9.4039 9.4335 9.4078 8.7763 0.5683 0.5528 0.5575 0.5712 8.8858 0.5413 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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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1074.1433404247 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 2.019e-02 Time for diagonalization 0.010 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 0.036 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 4 211.8008096 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AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.6217,-1.5141,-.021;.1088,-2.6554,.3377;-.9307,-1.6021,-1.414;-1.8413,-1.4726,.6775;.1978,-.3518,.2637;-.2675,.4834,.0974;1.6905,-2.8883,-1.1066;-.6614,1.9558,-1.5026;2.4534,-.707,-1.8652;-2.6846,1.541,1.2259;-2.0848,1.9313,.561;1.8394,2.8325,.1654;1.8139,2.3376,1.0139;-2.7564,.618,.9626;2.3135,2.2495,-.4365;-.7585,2.3079,-.5963;.129,2.6395,-.3391;1.9515,-2.736,-2.0219;1.1034,-2.548,-2.4326;2.1814,.1734,-1.5715;1.5582,-.0334,-.8448;1.5784,1.1503,2.3193;1.3493,.4004,1.752;.7392,1.3079,2.791;-.2007,.8762,-2.9371;.7159,.7064,-2.6507;-.6631,.0801,-2.6522;-1.0275,1.0246,3.3686;-1.0302,.0726,3.2444;-1.6386,1.3408,2.6698; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1074.1688304631 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 2.020e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 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 4 211.8008096 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211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.6217,-1.5141,-.021;.1088,-2.6554,.3377;-.9307,-1.6021,-1.414;-1.8413,-1.4726,.6775;.1978,-.3518,.2637;-.2675,.4834,.0974;1.6905,-2.8883,-1.1066;-.6614,1.9558,-1.5026;2.4534,-.707,-1.8652;-2.6846,1.541,1.2259;-2.0848,1.9313,.561;1.8394,2.8325,.1654;1.8139,2.3376,1.0139;-2.7564,.618,.9626;2.3135,2.2495,-.4365;-.7585,2.3079,-.5963;.129,2.6395,-.3391;1.9515,-2.736,-2.0219;1.1034,-2.548,-2.4326;2.1814,.1734,-1.5715;1.5582,-.0334,-.8448;1.5784,1.1503,2.3193;1.3493,.4004,1.752;.7392,1.3079,2.791;-.2007,.8762,-2.9371;.7159,.7064,-2.6507;-.6631,.0801,-2.6522;-1.0275,1.0246,3.3686;-1.0302,.0726,3.2444;-1.6386,1.3408,2.6698; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1074.1688304631 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 2.020e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.040 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 4 211.8008096 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