Orca 3.0.1 RELEASE 1 2 3 6s3p 6s3p 3s 3s2p 3s2p 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C H H H H N C H H H C H H H 1 2 2 2 2 2 2 2 3 3 3 3 1 2 3 3 3 2 3 3 3 136.1097 Method Hartree-Fock(GTOs) IntName run HFTyp RHF Charge 0 Mult 1 NEL 78 Dim 119 ENuc 538.8684911016 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.618e-03 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.007 sec Method Hartree-Fock(GTOs) IntName run HFTyp RHF Charge 0 Mult 1 NEL 78 Dim 119 ENuc 549.9243923094 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.312e-03 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.007 sec 0 1 HF 3-21G Opt PAL NPROCS 8 END 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 136.1097 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-14.3480 -13.7108 -13.2439 -12.3972 -11.2741 -9.8487 -7.9562 3.2090 3.7011 6.4749 6.5844 7.2589 7.6799 7.9079 7.9092 8.9432 9.2736 9.3575 9.3731 9.4347 10.1289 11.1098 11.1140 11.5242 12.1224 13.4402 14.2910 14.9588 16.1522 16.4893 19.4411 20.5801 22.9536 23.7702 23.8554 24.7457 25.4411 25.6278 26.3442 26.9917 27.0260 27.1446 28.3589 28.4434 28.4455 29.7080 29.8225 29.9818 30.4208 31.2425 32.6396 32.7239 33.0257 34.0514 34.2521 34.7055 35.3414 35.4786 35.4889 36.3562 36.7931 38.7888 39.3379 39.6370 40.8182 41.1777 41.7237 42.0496 42.8374 43.6305 44.2828 44.8118 45.3603 48.2258 48.2307 49.0120 49.0795 52.9115 53.8928 56.6477 56.8697 59.7420 60.6789 67.1596 75.0863 89.3319 90.2937 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C H H H H N C H H H C H H H -0.522607 0.481254 -0.277164 -0.166733 -0.277147 -0.166737 -0.101438 0.328109 0.265035 0.250374 0.265036 0.250370 -0.954213 -0.329772 0.217539 0.212590 0.212575 -0.329777 0.212577 0.217539 0.212589 0 1 2 3 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