Orca 5.0.4 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 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:-6.5676,2.6124,.0289;-5.5003,2.6271,-.0233;-7.3377,2.8125,-.6846; 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_hess_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 58 ENuc 6.2115394023 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 1.973e-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 0.002 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5676,2.6124,.0289;-5.5003,2.6271,-.0233;-7.3377,2.8125,-.6846; 0 3 RIJCOSX NumFreq NoFrozenCore MP2 cc-pVtz cc-pVtz/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 0.23880 -0.15859 0.08021 0.17250 -0.11448 0.05802 -0.61520 0.40868 -0.20652 0.22902 0.58212 0.23880 -0.15870 0.08010 0.17250 -0.11456 0.05795 -0.61520 0.40896 -0.20624 0.22871 0.58133 MP2 UNRELAXED 0 1 2 C H H 0.237602 -0.118794 -0.118808 1.809209 0.095388 0.095403 0 1 2 C H H 0.236462 -0.118223 -0.118238 1.806826 0.096580 0.096594 0 1 2 C H H 6.3048 0.8474 0.8478 6.0000 1.0000 1.0000 -0.3048 0.1526 0.1522 3.8368 0.9856 0.9856 1.9356 0.9771 0.9772 1.9012 0.0084 0.0084 0.9678 0.9678 0 1 0 2 0 1 2 C H H 6.3049 0.8474 0.8477 6.0000 1.0000 1.0000 -0.3049 0.1526 0.1523 3.9202 0.9957 0.9957 1.8664 0.9418 0.9419 2.0537 0.0538 0.0538 0.9332 0.9332 0 1 0 2 0.0000000 2.0000000 0 1 2 C H H -0.304793 0.152583 0.152210 2.118474 -0.059346 -0.059128 0.0000000 0 1 2 C H H -0.304888 0.152628 0.152260 2.113764 -0.056991 -0.056773 0.00 0.00 0.00 0.00 0.00 0.00 1141.47 3234.15 3445.68 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.037507 0.027096 -0.096632 0.052536 -0.189283 0.675038 -0.499456 -0.133584 0.476399 -0.015208 -0.011028 0.039329 0.705954 0.003567 -0.012719 -0.524746 0.127839 -0.455910 -0.101436 0.010228 -0.036476 0.702437 0.009648 -0.034408 0.506237 -0.131523 0.469049 6 7 8 1141.47 3234.15 3445.68 0.000448 0.000018 0.000012 -0.007437 -0.005396 0.019073 0.001487 0.001143 -0.003821 0.003228 -0.000408 0.001116 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5676,2.6124,.0289;-5.5003,2.6271,-.0233;-7.3377,2.8125,-.6846; -38.93790620 6.21153940 -45.14944560 -64.01771526 18.86826965 -77.86696544 38.92905924 2.00022726 2.015870 1.0 2.000000 0.015870 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 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 -306.4721 -25.8868 -16.8811 -12.3015 -11.1322 4.3040 5.7134 10.6912 11.1733 11.7827 12.1894 16.5923 18.3824 19.4485 21.4055 21.6065 26.9447 29.1126 31.3588 33.4209 35.8613 38.2938 41.0885 49.8385 63.3346 63.8247 64.4233 66.5151 76.4519 78.2569 78.4325 78.8594 83.6717 84.1839 85.4291 87.3118 87.9231 89.1692 91.1775 97.6652 99.2899 103.4267 106.5487 108.4882 108.9223 113.2822 114.6317 115.2067 116.7906 132.6939 140.2056 142.3471 143.6012 148.4943 151.0355 159.3462 164.3507 315.4009 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 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 -305.1917 -21.2353 -16.0450 3.1207 3.6993 4.7491 6.0297 11.7577 11.7688 15.6623 15.6844 17.6401 19.6415 20.8873 24.2837 24.6326 27.1802 30.2863 32.0640 34.5721 36.8830 38.9494 41.6037 50.8830 64.8530 65.5267 66.4659 68.4955 77.4663 79.7557 80.2293 80.9152 84.5927 85.9891 86.8497 88.8002 91.0979 91.9039 92.8005 98.1410 99.5389 104.0947 106.9246 108.8257 109.4108 113.4040 114.8315 115.4130 116.9299 133.1171 140.5441 143.0118 144.2358 148.9157 151.5285 159.7649 164.7534 316.2693 DOWN 0.0000000 0 1 2 C H H -0.337620 0.168951 0.168670 2.045480 -0.022819 -0.022662 0 1 2 C H H 0.231251 -0.115621 -0.115630 1.783821 0.108086 0.108093 0 1 2 C H H 6.3376 0.8310 0.8313 6.0000 1.0000 1.0000 -0.3376 0.1690 0.1687 3.8869 0.9924 0.9923 1.8646 0.9438 0.9437 2.0223 0.0486 0.0486 0.9323 0.9322 0 1 0 2 -39.069155956059 0.23880 -0.15459 0.08421 0.17250 -0.11159 0.06091 -0.61520 0.39841 -0.21679 0.24041 0.61108 MP2 RELAXED 298.15 1.00 14.03 -39.06915596 0.01781822 0.00002117 0.00141627 0.00141627 -39.04848402 0.00285371 0.01781822 0.02067193 -39.04848402 0.00094421 -39.04753981 0.00103729 0.00002501 0.00500006 0.01608942 0.02215179 -39.04753981 -0.02215179 -39.06969160 -0.00053565