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:2.1195,-1.3932,.9134;1.4666,-1.8649,.3716;1.6458,-1.1058,1.7026;1.7576,1.7387,.2668;.3444,-1.4629,-1.6494;-4.6455,-1.7353,1.3106;-1.7231,-.3651,.4148;-1.2804,-1.1043,-.0431;.9305,2.1715,.6427;.6247,1.5927,1.4109;-2.665,-.6187,.5339;.1613,2.082,-.1211;.0389,-2.0571,-.9377;-.1303,-2.9141,-1.337;2.7711,.6986,-.4445;3.7112,.9039,-.4589;-4.2943,-1.1275,.6534;-5.0329,-.5879,.363;.0363,.3897,2.2901;-.7273,.0515,1.7635;-.2742,.5732,3.1807;.9864,.0564,-2.4906;1.2333,.0694,-3.4191;1.7799,.3057,-1.9795;-.7895,1.7521,-1.0423;-.3431,1.3189,-1.7911;-1.3366,1.053,-.6183;2.6459,-.1423,.0942; 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 625.0449337341 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 2.642e-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 0.011 sec Total time needed 0.018 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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65.2496 66.0993 66.7894 66.9565 68.2333 68.8214 68.9178 69.5038 69.7221 69.8970 71.7554 72.2975 72.4318 75.3167 681.6490 684.3722 686.7361 687.4961 688.1785 689.7667 691.2642 691.8574 693.7178 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 -0.860647 0.455431 0.448760 0.490879 0.462665 0.452751 -0.926522 0.462142 -0.866937 0.489501 0.483681 0.499842 -0.870381 0.454674 -0.897311 0.463029 -0.833884 0.454457 -0.882970 0.471119 0.458073 -0.872630 0.457532 0.464956 -0.870431 0.463079 0.468991 0.480149 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 8.8606 0.5446 0.5512 0.5091 0.5373 0.5472 8.9265 0.5379 8.8669 0.5105 0.5163 0.5002 8.8704 0.5453 8.8973 0.5370 8.8339 0.5455 8.8830 0.5289 0.5419 8.8726 0.5425 0.5350 8.8704 0.5369 0.5310 0.5199 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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0.1177 0.5915 0.4729 0.1950 0.1439 0.2941 0.7757 0.7673 0.1147 0.5861 0.7754 0.6426 0.7719 0.7735 0.6806 0.7023 0.6631 0 1 0 2 0 27 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 19 6 26 7 12 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 23 14 27 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.011016320 -686.867566623657 -1.01287 0.11172 -0.90116 -1.74691 0.75296 -0.99395 -0.34585 0.14187 -0.20399 1.35707 3.44939 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:2.1206,-1.3934,.9109;1.4658,-1.8635,.3699;1.6489,-1.1088,1.702;1.7574,1.739,.2652;.3436,-1.4603,-1.6496;-4.6458,-1.7303,1.313;-1.724,-.3676,.4161;-1.2804,-1.1051,-.0435;.9311,2.1707,.6433;.6266,1.5911,1.4113;-2.6664,-.6213,.5335;.1599,2.0816,-.1182;.0389,-2.0545,-.9377;-.1291,-2.9121,-1.3364;2.7727,.6984,-.4438;3.7123,.9045,-.4589;-4.2942,-1.1274,.6541;-5.032,-.5888,.36;.0341,.3908,2.2899;-.7292,.0529,1.7632;-.2769,.577,3.1799;.9882,.0548,-2.4908;1.2337,.0697,-3.4198;1.7811,.3058,-1.98;-.791,1.7503,-1.0413;-.3448,1.3167,-1.7897;-1.3372,1.0511,-.6169;2.6474,-.1432,.094; 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 625.0796833087 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 2.649e-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 0.016 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 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0.1179 0.5911 0.4735 0.1954 0.1441 0.2936 0.7756 0.7673 0.1146 0.5859 0.7754 0.6425 0.7719 0.7734 0.6806 0.7027 0.6631 0 1 0 2 0 27 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 19 6 26 7 12 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 23 14 27 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.011016993 -686.867581565884 -1.01461 0.11210 -0.90251 -1.73865 0.74997 -0.98867 -0.34931 0.14360 -0.20571 1.35437 3.44253 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 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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 625.1552839237 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 2.662e-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 0.009 sec Total time needed 0.016 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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65.2891 66.1460 66.8438 67.0337 68.2345 68.8999 68.9932 69.5410 69.7401 69.9464 71.8374 72.4181 72.5187 75.1920 681.6616 684.4002 686.7524 687.4993 688.2438 689.7767 691.2922 691.9254 693.7070 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 -0.860301 0.455681 0.448726 0.491074 0.463376 0.453161 -0.927604 0.462504 -0.866718 0.489659 0.483985 0.499589 -0.871001 0.454869 -0.897791 0.462819 -0.833847 0.454728 -0.883379 0.471335 0.457885 -0.872708 0.457734 0.465015 -0.870255 0.462337 0.468523 0.480602 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 8.8603 0.5443 0.5513 0.5089 0.5366 0.5468 8.9276 0.5375 8.8667 0.5103 0.5160 0.5004 8.8710 0.5451 8.8978 0.5372 8.8338 0.5453 8.8834 0.5287 0.5421 8.8727 0.5423 0.5350 8.8703 0.5377 0.5315 0.5194 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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0.6447 0.1522 0.1378 0.1181 0.5896 0.4755 0.1969 0.1450 0.2922 0.7755 0.7673 0.1145 0.5853 0.7752 0.6420 0.7721 0.7733 0.6808 0.7042 0.6632 0 1 0 2 0 27 1 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 19 6 26 7 12 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 23 14 27 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.011018736 -686.867603525403 -1.00755 0.11037 -0.89718 -1.73290 0.74476 -0.98815 -0.34870 0.14724 -0.20146 1.34980 3.43091 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:2.1263,-1.3958,.8991;1.4632,-1.8559,.3587;1.6642,-1.1238,1.7;1.7588,1.7363,.2675;.3449,-1.4497,-1.6498;-4.6491,-1.7059,1.3299;-1.7276,-.3768,.4208;-1.2799,-1.1105,-.0406;.9323,2.1666,.6453;.624,1.5855,1.4118;-2.6708,-.6315,.5352;.1624,2.0788,-.1139;.0396,-2.0446,-.9383;-.1241,-2.9036,-1.3363;2.7782,.6993,-.4426;3.7165,.9089,-.4596;-4.2941,-1.1269,.6537;-5.0271,-.5914,.3423;.0256,.396,2.29;-.7349,.0528,1.7628;-.29,.5941,3.1759;.9936,.0507,-2.4913;1.2351,.0674,-3.4213;1.7857,.3052,-1.9819;-.7983,1.7436,-1.0358;-.3551,1.3107,-1.7855;-1.341,1.0431,-.6097;2.653,-.1442,.0937; 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 625.1705591979 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 2.665e-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 0.017 sec Total time needed 0.050 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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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 625.1863196551 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 2.668e-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 0.039 sec Total time needed 0.425 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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0.1381 0.1181 0.5868 0.4790 0.1994 0.1462 0.2895 0.7753 0.7672 0.1143 0.5849 0.7751 0.6414 0.7722 0.7732 0.6810 0.7062 0.6633 0 1 0 2 0 27 1 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 19 6 26 7 12 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 23 14 27 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.011019556 -686.867634478512 -1.00892 0.11310 -0.89582 -1.69482 0.73403 -0.96079 -0.34604 0.15350 -0.19253 1.32766 3.37464 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:2.1316,-1.4006,.8904;1.4634,-1.8536,.3496;1.6787,-1.1386,1.6998;1.7578,1.7328,.2678;.3475,-1.4429,-1.649;-4.6561,-1.6798,1.3505;-1.7283,-.38,.424;-1.2802,-1.1135,-.0379;.9304,2.1615,.6474;.6205,1.5771,1.4132;-2.6718,-.6343,.5378;.1626,2.077,-.1085;.0446,-2.041,-.9379;-.1175,-2.8992,-1.3376;2.7787,.7021,-.4427;3.717,.9139,-.4588;-4.2943,-1.1292,.651;-5.0213,-.5961,.3213;.0221,.3987,2.2909;-.7375,.0523,1.7631;-.298,.6059,3.1729;.9945,.0486,-2.4911;1.2376,.0595,-3.4206;1.786,.3077,-1.9824;-.8045,1.7412,-1.0327;-.3635,1.3136,-1.7862;-1.3442,1.0378,-.6066;2.6558,-.1427,.0921; 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 625.1829719709 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 2.669e-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 0.018 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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-19.7020 -17.7058 -17.0967 -16.8844 -16.6145 -16.2929 -16.0983 -16.0059 -15.4792 -15.1670 -14.4882 -14.3839 -14.3269 -14.2080 -14.0347 -14.0132 -13.8828 -13.6837 -1.3113 -0.2312 0.0087 0.2605 0.6691 1.4353 1.8058 2.2360 2.5902 3.1328 3.4198 4.0797 4.4296 4.7366 4.8529 5.4830 5.7514 6.0503 6.2605 17.0125 17.1710 17.5211 19.0088 19.3407 19.6516 19.7278 19.8451 20.2085 20.5043 20.6291 21.1185 21.4983 22.2379 22.2934 22.3717 22.8228 22.9750 23.2518 23.5485 23.9329 24.1037 25.0733 25.4231 25.6614 25.8576 26.3555 26.8743 27.0573 27.2312 27.5131 28.0663 28.3445 28.7237 28.8520 28.9432 30.2021 30.6889 31.0345 31.5555 32.0452 32.4168 33.5500 33.8861 34.2029 35.8762 41.5233 42.8883 42.9580 43.9276 44.1142 44.1657 44.2248 44.2625 44.3170 44.3891 44.4440 44.4792 44.5128 44.5684 44.7651 44.7905 44.8388 45.0126 45.0750 45.1536 45.2437 45.6081 45.6757 46.0110 46.3211 46.8971 47.5160 47.9440 48.6530 49.5364 49.7403 49.9636 50.3427 50.4647 50.6399 61.7802 62.8621 63.3716 64.0038 64.7217 65.3228 66.1317 66.9090 67.0201 68.2225 68.8206 69.0161 69.5694 69.7788 69.9696 71.8918 72.4575 72.5801 75.1681 681.6647 684.3854 686.7474 687.5174 688.3248 689.7974 691.3122 691.9467 693.7201 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 -0.860434 0.456473 0.448502 0.491470 0.463934 0.453212 -0.927771 0.462760 -0.867159 0.489928 0.483891 0.499276 -0.871643 0.454962 -0.897747 0.462921 -0.833108 0.454684 -0.883132 0.471596 0.457733 -0.872609 0.457710 0.465042 -0.870480 0.461360 0.467801 0.480828 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 8.8604 0.5435 0.5515 0.5085 0.5361 0.5468 8.9278 0.5372 8.8672 0.5101 0.5161 0.5007 8.8716 0.5450 8.8977 0.5371 8.8331 0.5453 8.8831 0.5284 0.5423 8.8726 0.5423 0.5350 8.8705 0.5386 0.5322 0.5192 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 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0.1381 0.1179 0.5855 0.4804 0.2006 0.1463 0.2886 0.7753 0.7672 0.1141 0.5850 0.7751 0.6412 0.7722 0.7733 0.6811 0.7070 0.6634 0 1 0 2 0 27 1 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 19 6 26 7 12 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 23 14 27 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.011018739 -686.867641592189 -1.01005 0.11470 -0.89536 -1.68519 0.73122 -0.95398 -0.34605 0.15657 -0.18948 1.32198 3.36021 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:2.1351,-1.4042,.8868;1.4649,-1.8551,.3464;1.6873,-1.1473,1.7003;1.7563,1.7302,.2689;.3504,-1.4414,-1.6471;-4.6615,-1.6686,1.3559;-1.7274,-.379,.4255;-1.2802,-1.1137,-.0353;.9284,2.1589,.6491;.617,1.5723,1.4143;-2.6706,-.6334,.5407;.1632,2.0777,-.1064;.0479,-2.0412,-.937;-.1128,-2.8989,-1.3382;2.7768,.7046,-.4426;3.7151,.9171,-.4575;-4.2943,-1.1274,.6529;-5.0197,-.6007,.3092;.0226,.3995,2.2915;-.7366,.0516,1.7635;-.2996,.6104,3.1718;.9932,.0478,-2.4911;1.2397,.053,-3.4198;1.784,.3086,-1.982;-.8084,1.743,-1.0327;-.3693,1.3187,-1.7889;-1.3462,1.0382,-.6067;2.6562,-.1425,.0885; 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 625.1348888412 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 2.674e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.066 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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0.6438 0.1531 0.1376 0.1174 0.5835 0.4827 0.2023 0.1460 0.2869 0.7754 0.7671 0.1138 0.5854 0.7752 0.6409 0.7721 0.7734 0.6815 0.7083 0.6639 0 1 0 2 0 27 1 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 19 6 26 7 12 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 23 14 27 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.011015481 -686.867651167377 -1.00766 0.11707 -0.89059 -1.68691 0.73064 -0.95627 -0.35383 0.16368 -0.19015 1.32052 3.35649 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 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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 624.9524272610 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 2.689e-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 0.022 sec Total time needed 0.030 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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0.1168 0.5808 0.4859 0.2045 0.1459 0.2845 0.7755 0.7670 0.1133 0.5857 0.7754 0.6404 0.7720 0.7737 0.6821 0.7101 0.6650 0 1 0 2 0 27 1 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 19 6 26 7 12 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 23 14 27 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.011006018 -686.867657610729 -1.00245 0.12125 -0.88121 -1.68227 0.72968 -0.95259 -0.35377 0.17121 -0.18255 1.31045 3.33090 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:2.1478,-1.4142,.8774;1.4707,-1.8595,.3406;1.712,-1.1715,1.7012;1.7516,1.7254,.2709;.3522,-1.4398,-1.6434;-4.6718,-1.6383,1.3709;-1.7266,-.3797,.4302;-1.28,-1.1137,-.0312;.9252,2.1551,.6541;.6106,1.5637,1.4171;-2.6699,-.6341,.5439;.164,2.0838,-.0997;.0535,-2.0418,-.9338;-.103,-2.9001,-1.336;2.773,.708,-.4397;3.7097,.9258,-.4549;-4.2953,-1.128,.6504;-5.0148,-.6123,.28;.023,.4019,2.292;-.7353,.0513,1.765;-.3005,.6199,3.1704;.9919,.0428,-2.4922;1.2423,.0401,-3.42;1.7803,.308,-1.983;-.8194,1.752,-1.0338;-.3858,1.3314,-1.7939;-1.3526,1.0449,-.6082;2.6583,-.1431,.0856; 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 624.6894348943 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 2.704e-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 0.050 sec Total time needed 0.058 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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0.1359 0.1166 0.5790 0.4886 0.2063 0.1459 0.2823 0.7755 0.7670 0.1128 0.5856 0.7755 0.6401 0.7720 0.7738 0.6828 0.7119 0.6664 0 1 0 2 0 27 1 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 19 6 26 7 12 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 23 14 27 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010993754 -686.867661836627 -1.00609 0.12618 -0.87991 -1.67192 0.72939 -0.94252 -0.35941 0.17968 -0.17973 1.30188 3.30913 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:2.1478,-1.4142,.8774;1.4707,-1.8595,.3406;1.712,-1.1715,1.7012;1.7516,1.7254,.2709;.3522,-1.4398,-1.6434;-4.6718,-1.6383,1.3709;-1.7266,-.3797,.4302;-1.28,-1.1137,-.0312;.9252,2.1551,.6541;.6106,1.5637,1.4171;-2.6699,-.6341,.5439;.164,2.0838,-.0997;.0535,-2.0418,-.9338;-.103,-2.9001,-1.336;2.773,.708,-.4397;3.7097,.9258,-.4549;-4.2953,-1.128,.6504;-5.0148,-.6123,.28;.023,.4019,2.292;-.7353,.0513,1.765;-.3005,.6199,3.1704;.9919,.0428,-2.4922;1.2423,.0401,-3.42;1.7803,.308,-1.983;-.8194,1.752,-1.0338;-.3858,1.3314,-1.7939;-1.3526,1.0449,-.6082;2.6583,-.1431,.0856; 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 624.6894348943 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 2.704e-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 0.018 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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