Orca 5.0.4 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7071,2.5008,-.1535;-4.9504,2.9238,-1.1201; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 60 RIJ-COSX (HFX calculated with COS-X)) on IntName CH_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 37 ENuc 2.9324475866 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 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 5.543e-03 Time for diagonalization 0.000 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.000 sec Total time needed 0.001 sec Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 60 RIJ-COSX (HFX calculated with COS-X)) on IntName CH_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 37 ENuc 2.8235804093 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 6.298e-03 Time for diagonalization 0.000 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.001 sec 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7071,2.5008,-.1535;-4.9504,2.9238,-1.1201; 0 2 Opt RIJCOSX CCSD(T) NUMGRAD def2-TZVP def2-TZVP/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7031,2.4938,-.1374;-4.9544,2.9308,-1.1361; 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7025,2.4928,-.1351;-4.955,2.9318,-1.1384; 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7025,2.4927,-.1348;-4.9551,2.9319,-1.1387; -0.21865 0.13224 -0.08641 0.38016 -0.18400 0.19616 -0.86888 0.36075 -0.50813 0.55149 1.40177 -38.406936117693 -38.407876092976 -38.407892641651 -38.407892871220 0 1 C H -0.054194 0.054194 1.004006 -0.004006 0 1 C H -0.054074 0.054074 0.993962 0.006038 0 1 C H -0.066315 0.066315 1.010165 -0.010165 0 1 C H 6.1297 0.8703 6.0000 1.0000 -0.1297 0.1297 2.5793 0.9292 0.9242 0.9242 1.6552 0.0050 0.9242 0 1 0 1 C H 6.1261 0.8739 6.0000 1.0000 -0.1261 0.1261 2.1410 0.9234 0.8569 0.8569 1.2840 0.0665 0.8569 0 1 0 1 C H 6.1280 0.8720 6.0000 1.0000 -0.1280 0.1280 2.5566 0.9333 0.9279 0.9279 1.6286 0.0053 0.9279 0 1 -0.0000000 1.0000000 0 1 C H -0.129674 0.129674 1.058652 -0.058652 -0.0000000 0 1 C H -0.126148 0.126148 1.034978 -0.034978 -0.0000000 1.0000000 0 1 C H -0.127972 0.127972 1.061898 -0.061898 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 30 31 32 33 34 35 36 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -307.8232 -24.0570 -13.4003 -11.3915 1.3199 4.9937 8.0291 9.0205 9.1263 10.8827 17.3983 21.8443 22.3923 23.0413 23.2072 30.0306 40.6055 45.0179 46.1670 47.7100 55.8467 55.9040 63.2555 76.9215 80.0102 80.0125 80.4252 80.4301 88.3330 88.4512 89.0615 89.3187 94.0015 94.2322 99.7531 122.5082 611.5917 UP 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 30 31 32 33 34 35 36 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -307.1880 -21.5763 -12.3005 1.8011 2.8014 5.2211 8.4187 9.3176 11.2289 12.1526 17.9021 22.6796 23.5170 24.5424 24.6094 30.4823 41.5047 46.4978 47.9917 48.1531 55.8218 56.3738 63.4173 77.2483 81.0668 81.0781 81.4793 81.4811 89.3348 90.2340 90.5698 90.9250 94.1522 95.1221 100.2203 122.9024 612.0356 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:-4.7025,2.4927,-.1348;-4.9551,2.9319,-1.1387; -38.28564260 2.93244759 -41.21809019 -56.79480899 15.57671880 -76.59478566 38.30914306 1.99938656 1.108498 0.5 0.750000 0.358498 -38.285642600 -0.118090433 -38.403733033 0.106109698 UHF -0.003203085 1.098473 0.5 0.750000 0.348473 -38.285618543 -0.118994165 -38.404612708 0.105600049 UHF -0.003263385 1.097045 0.5 0.750000 0.347045 -38.285497041 -0.119123384 -38.404620425 0.105519383 UHF -0.003272217 1.096858 0.5 0.750000 0.346858 -38.285479117 -0.119140372 -38.404619489 0.105508752 UHF -0.003273382 1.096857 0.5 0.750000 0.346857 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 30 31 32 33 34 35 36 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -307.9761 -23.7695 -13.2844 -11.4201 1.2918 4.8926 8.0100 9.0077 9.1776 10.8599 16.8091 21.8481 22.3879 23.0338 23.1941 29.9985 40.6867 44.9040 46.1374 48.1741 55.1338 55.1865 63.2647 75.8038 80.0085 80.0113 80.4262 80.4315 88.2682 88.3931 88.9945 89.2440 93.0109 93.2440 99.1228 120.3182 610.4490 UP 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 30 31 32 33 34 35 36 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -307.3347 -21.2205 -12.2455 1.7764 2.7949 5.1334 8.4016 9.3635 11.2106 12.1458 17.2924 22.6714 23.5097 24.5358 24.6028 30.4662 41.5881 46.4527 47.8532 48.6506 55.1028 55.6507 63.4110 76.0769 81.0817 81.0911 81.4704 81.4723 89.2709 90.1882 90.5227 90.8789 93.1559 94.1292 99.6216 120.7203 610.8979 DOWN -38.285477561 -0.119140588 -38.404618149 0.105508458 UHF -0.003273401 -0.0000000 0 1 C H -0.122532 0.122532 1.036651 -0.036651 0 1 C H -0.065421 0.065421 0.998757 0.001243 0 1 C H 6.1225 0.8775 6.0000 1.0000 -0.1225 0.1225 2.1517 0.9296 0.8579 0.8579 1.2938 0.0717 0.8579 0 1 -38.407891549764 -0.21865 0.07187 -0.14679 0.38016 -0.14195 0.23820 -0.86888 0.34666 -0.52221 0.59245 1.50588 MDCI