Orca 5.0.4 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5538,2.6205,0;-5.4838,2.6205,0;-7.368,2.8109,-.679; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_T_opt_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 43 ENuc 6.1779345899 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 4.477e-03 Time for diagonalization 0.001 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 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_T_opt_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 43 ENuc 6.1442836892 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 4.588e-03 Time for diagonalization 0.001 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 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5538,2.6205,0;-5.4838,2.6205,0;-7.368,2.8109,-.679; 0 3 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:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5592,2.6185,.0073;-5.4808,2.6217,-.0041;-7.3655,2.8118,-.6822; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5668,2.614,.0232;-5.4834,2.6246,-.0146;-7.3554,2.8134,-.6877; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5682,2.6124,.0289;-5.4871,2.6258,-.0188;-7.3502,2.8137,-.6891; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5679,2.6123,.0294;-5.4885,2.626,-.0194;-7.3492,2.8137,-.689; 0.23912 -0.15678 0.08234 0.17275 -0.11322 0.05953 -0.61606 0.40405 -0.21201 0.23510 0.59759 -39.072994257422 -39.073193919199 -39.073371147654 -39.073396783887 -39.073399395248 0 1 2 C H H -0.156348 0.076760 0.079587 2.008332 -0.003261 -0.005071 0 1 2 C H H -0.174682 0.085870 0.088812 1.970523 0.015377 0.014100 0 1 2 C H H -0.157057 0.078531 0.078526 2.004459 -0.002228 -0.002230 0 1 2 C H H 6.3124 0.8441 0.8436 6.0000 1.0000 1.0000 -0.3124 0.1559 0.1564 3.8567 0.9672 0.9671 1.9009 0.9564 0.9561 1.9558 0.0108 0.0110 0.9506 0.9503 0 1 0 2 0 1 2 C H H 6.3306 0.8350 0.8345 6.0000 1.0000 1.0000 -0.3306 0.1650 0.1655 3.9531 0.9758 0.9756 1.8061 0.9099 0.9090 2.1469 0.0659 0.0665 0.9035 0.9027 0 1 0 2 0 1 2 C H H 6.3002 0.8499 0.8499 6.0000 1.0000 1.0000 -0.3002 0.1501 0.1501 3.8525 0.9669 0.9669 1.9062 0.9577 0.9577 1.9463 0.0092 0.0092 0.9531 0.9531 0 1 0 2 0.0000000 2.0000000 0 1 2 C H H -0.312362 0.155918 0.156444 2.193703 -0.096393 -0.097310 -0.0000000 0 1 2 C H H -0.330562 0.165016 0.165545 2.104465 -0.052101 -0.052364 -0.0000000 2.0000000 0 1 2 C H H -0.300195 0.150114 0.150081 2.177026 -0.088535 -0.088491 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 37 38 39 40 41 42 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -306.4704 -25.8262 -17.0071 -12.0433 -11.1135 4.6720 5.9859 7.9119 8.8841 9.1428 9.5475 15.8182 19.2124 21.1513 22.0939 22.1506 27.7580 29.4572 41.2152 45.3403 46.2487 48.2610 53.8730 56.2337 59.2645 60.1107 65.7947 68.5035 75.6523 79.2002 80.3539 80.6598 87.5677 88.6975 88.7612 90.5613 91.1167 97.6658 103.0938 103.2087 120.6979 127.6979 618.8403 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 37 38 39 40 41 42 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.1759 -21.1179 -16.2337 2.9105 3.3251 5.2123 6.3292 8.5671 9.9846 12.2778 12.8309 16.8880 20.5402 23.0472 25.2373 25.3663 28.6820 30.5476 43.1752 48.5184 49.0827 49.1952 54.4784 56.6069 59.6016 60.6547 66.3846 68.7198 76.5060 80.0366 82.7167 83.0167 89.6991 92.1725 92.2278 92.2449 92.6818 98.8471 103.8410 104.4068 121.7639 128.3169 619.8045 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5677,2.6123,.0293;-5.4886,2.626,-.0193;-7.3492,2.8137,-.689; -38.93758299 6.17793459 -45.11551758 -63.95570177 18.84018419 -77.85707349 38.91949050 2.00046487 2.018119 1.0 2.000000 0.018119 -38.937582867 -0.132284554 -39.069867421 0.010367986 UHF -0.003126837 2.017774 1.0 2.000000 0.017774 -38.937746030 -0.132310849 -39.070056879 0.010387994 UHF -0.003137040 2.016818 1.0 2.000000 0.016818 -38.938020712 -0.132211951 -39.070232664 0.010333722 UHF -0.003138484 2.016422 1.0 2.000000 0.016422 -38.938137947 -0.132126430 -39.070264377 0.010284343 UHF -0.003132407 2.016355 1.0 2.000000 0.016355 -38.938173320 -0.132096963 -39.070270283 0.010266534 UHF -0.003129112 2.016359 1.0 2.000000 0.016359 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 37 38 39 40 41 42 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -306.5492 -25.8000 -16.7992 -12.2852 -11.1452 4.6824 6.0132 8.1106 8.8264 9.1326 9.2690 16.0864 18.7716 21.2207 21.9911 22.0839 28.5038 29.0710 41.1603 45.3035 46.2459 48.7151 54.3155 54.4460 59.0841 60.1003 65.9855 67.6660 75.5762 78.5436 80.2913 80.8320 88.1557 88.6479 88.7227 91.4492 93.1167 96.3272 102.5598 103.3031 118.9389 127.6922 618.5401 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 37 38 39 40 41 42 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -305.2434 -21.1339 -15.9746 2.7891 3.3259 5.1942 6.3924 8.7638 9.6951 12.1494 12.8302 17.1450 20.1630 23.1227 25.0727 25.2824 29.4252 30.2224 43.1715 48.5058 49.0146 49.6464 54.8309 54.9260 59.6617 60.4384 66.6265 67.9138 76.4677 79.3457 82.6228 83.1542 90.5399 92.1493 92.1585 92.8122 94.6721 97.5499 103.8031 104.0307 120.0357 128.3287 619.5219 DOWN -38.938175683 -0.132095018 -39.070270702 0.010265070 UHF -0.003128742 -0.0000000 0 1 2 C H H -0.320672 0.160345 0.160327 2.091941 -0.045971 -0.045970 0 1 2 C H H -0.176097 0.088045 0.088052 1.967776 0.016114 0.016110 0 1 2 C H H 6.3207 0.8397 0.8397 6.0000 1.0000 1.0000 -0.3207 0.1603 0.1603 3.9457 0.9753 0.9753 1.8074 0.9090 0.9090 2.1383 0.0663 0.0663 0.9037 0.9037 0 1 0 2 -39.073399444084 0.23912 -0.14891 0.09021 0.17275 -0.10756 0.06518 -0.61606 0.38366 -0.23240 0.25768 0.65496 MDCI