Orca 5.0.4 RELEASE 1 2 3 4 10s7p1d 8s4p1d 8s4p1d 4s 4s3p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 Si C O H H H H 1 2 3 4 4 4 4 56.0956 AuxInfo=1/0/N:2,3,1/CRV:2.1,3.3/rA:7nSi3CO1HHHH/rB:s1;s1;s1;s2;s2;s2;/rC:1.022,.008,-.0875;-.831,-.0601,.0441;1.9388,-1.0656,-.6562;1.5324,1.2948,.4565;-1.1411,.0168,1.0887;-1.2843,.7868,-.4753;-1.2368,-.9807,-.3702; 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 193 RIJ-ON(X) (HFX calculated with O(N)) on functions 193 RIJ-COSX (HFX calculated with COS-X)) on IntName CH4OSi_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 32 Dim 56 ENuc 101.7081190490 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) 5.000e-05 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 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 250 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 TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 1.996e-02 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 14 6 8 1 1 1 1 56.0956 AuxInfo=1/0/N:2,3,1/CRV:2.1,3.3/rA:7nSi3CO1HHHH/rB:s1;s1;s1;s2;s2;s2;/rC:1.022,.008,-.0875;-.831,-.0601,.0441;1.9388,-1.0656,-.6562;1.5324,1.2948,.4565;-1.1411,.0168,1.0887;-1.2843,.7868,-.4753;-1.2368,-.9807,-.3702; 0 1 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 0.00 0.00 0.00 0.00 0.00 0.00 84.55 282.74 514.27 680.88 793.33 808.50 963.18 1276.66 1354.19 1496.96 1502.44 2287.37 3114.70 3190.48 3237.93 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 0.000000 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 0.000000 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 0.003578 -0.022172 0.046394 -0.001851 0.008052 -0.016502 -0.004533 0.031519 -0.067793 0.012336 -0.077614 0.169452 -0.093720 0.590534 -0.089112 0.038599 -0.281847 -0.529669 0.037100 -0.209531 0.429291 -0.087050 -0.151719 -0.062462 -0.101147 0.147553 0.076226 0.263376 0.099599 0.023716 -0.263167 -0.091979 -0.021078 0.133373 0.328608 0.136026 0.154955 0.338687 0.157158 -0.574736 0.312999 0.183563 -0.005997 0.029021 -0.063573 0.000281 0.005824 -0.014007 0.003723 -0.022180 0.048950 0.062516 -0.348386 0.764715 0.341794 -0.005506 0.095915 -0.305809 -0.086650 0.116747 0.006166 -0.085433 0.183933 0.095171 0.016877 -0.002456 -0.290681 0.054460 0.052261 0.080260 -0.039108 -0.023869 0.507615 -0.116884 -0.080993 -0.516292 -0.159607 -0.001944 -0.533646 -0.141200 -0.049115 0.080338 -0.080768 -0.043385 0.095020 0.049115 0.013337 -0.111925 -0.102154 -0.035297 -0.024726 -0.051838 -0.021108 -0.522793 0.237637 0.156880 0.122275 0.185729 0.023564 0.168383 0.146501 0.102261 -0.689323 0.101652 0.101287 0.007017 -0.028105 0.062653 -0.014132 0.057386 -0.125059 -0.001991 0.011858 -0.028673 -0.036377 0.167644 -0.359519 0.598128 -0.081480 0.086147 -0.559927 -0.051321 0.210713 0.002663 -0.123771 0.262220 -0.011188 0.011012 0.006345 -0.010593 -0.092721 -0.042161 -0.022371 0.046935 0.023253 0.780411 -0.236914 -0.177754 0.198041 0.139241 0.006185 0.217073 0.104729 0.073276 -0.402482 0.045996 0.054811 0.245747 -0.247874 -0.134471 0.015432 0.042411 0.017988 -0.365599 0.426610 0.226200 -0.286539 -0.125528 -0.031046 -0.371114 -0.155829 -0.076970 -0.371549 -0.181161 -0.018379 -0.199171 0.092536 0.068577 0.019827 -0.013896 -0.007987 -0.145556 -0.000143 0.013274 -0.020970 0.022920 0.012252 -0.027404 0.018600 0.010273 0.533037 0.010970 0.200416 0.495470 0.201503 -0.190325 0.513686 -0.205973 -0.150463 0.003635 -0.007454 -0.003862 -0.005875 -0.051384 -0.024234 -0.001959 0.005017 0.002552 -0.021994 0.001187 0.002005 -0.183825 0.617632 -0.116059 -0.124499 0.269027 0.580194 0.330124 -0.147504 -0.110269 -0.000389 0.002392 -0.004931 -0.005602 0.026522 -0.055357 0.000077 -0.000340 0.000720 0.004050 -0.014368 0.030756 -0.285508 -0.364008 -0.097426 0.293870 0.325652 0.195394 0.063954 -0.324561 0.656868 0.011703 0.031494 0.013388 -0.001969 0.000157 0.000249 0.001601 -0.001574 -0.000861 -0.351492 -0.861761 -0.363546 0.007276 0.001450 0.007600 0.006124 0.007619 -0.004615 0.010072 -0.001711 -0.001767 0.000659 0.000175 0.000034 -0.049309 0.013249 0.012837 -0.000081 0.000020 0.000019 -0.003990 -0.003565 -0.001233 0.174786 -0.040244 -0.624700 0.250492 -0.484862 0.305670 0.149204 0.365617 0.166038 0.000010 -0.000198 0.000410 0.008631 -0.038194 0.081776 0.000009 -0.000046 0.000097 -0.000046 0.000261 -0.000185 0.207816 -0.058105 -0.664978 -0.301364 0.551803 -0.326403 -0.009678 -0.032601 0.004174 0.000120 -0.000529 -0.000259 -0.010981 -0.083296 -0.037426 -0.000052 0.000187 0.000100 0.003076 0.003059 0.001025 -0.082331 0.005300 0.265075 -0.133787 0.232393 -0.158038 0.341376 0.763553 0.343535 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 84.55 282.74 514.27 680.88 793.33 808.50 963.18 1276.66 1354.19 1496.96 1502.44 2287.37 3114.70 3190.48 3237.93 0.001005 0.005461 0.003160 0.000156 0.007339 0.003592 0.003268 0.004166 0.002915 0.000329 0.000546 0.003653 0.000008 0.000005 0.000000 0.001419 -0.012382 0.029149 -0.059077 -0.042093 -0.014103 -0.004290 0.023617 -0.050831 0.012170 -0.000785 -0.002648 0.076079 0.038008 0.010299 0.005776 -0.024565 0.054358 -0.045174 0.030030 0.018036 0.046750 -0.038813 -0.021772 0.051982 -0.010652 -0.009953 -0.000564 0.016397 0.007738 0.001599 -0.010340 0.020897 0.032303 0.047459 0.018889 0.002646 0.000777 0.000194 0.000356 -0.001055 0.001837 -0.000628 0.000072 0.000287 56.0956 AuxInfo=1/0/N:2,3,1/CRV:2.1,3.3/rA:7nSi3CO1HHHH/rB:s1;s1;s1;s2;s2;s2;/rC:1.022,.008,-.0875;-.831,-.0601,.0441;1.9388,-1.0656,-.6562;1.5324,1.2948,.4565;-1.1411,.0168,1.0887;-1.2843,.7868,-.4753;-1.2368,-.9807,-.3702; -404.62395789 101.70811905 -506.33207694 -760.60145429 254.26937735 -807.88550036 403.26154247 2.00337849 15.999995266462 15.999995266462 31.999990532924 -19.689102782245 -1.474833492743 -21.163936274988 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1817.0307 -529.1197 -284.4575 -151.0416 -104.6895 -104.4679 -104.4467 -27.5283 -22.1373 -15.0505 -13.3966 -13.3839 -11.4922 -10.7035 -9.5795 -8.8151 -0.6982 1.2322 3.0913 4.0962 4.6077 5.6335 6.1716 7.0551 11.3779 12.0598 12.5427 13.2942 14.6327 15.3874 15.7488 17.0071 17.2449 22.0829 23.9466 27.0540 27.0794 28.7474 30.1743 30.8570 31.9980 33.5739 35.0012 47.9299 47.9614 51.3985 52.6471 52.6681 58.1123 58.3302 61.9996 62.3329 62.6858 75.4966 372.2610 694.0710 0.0000000 0 1 2 3 4 5 6 Si C O H H H H 0.809329 -0.984721 -0.587111 -0.037542 0.260488 0.260034 0.279523 0 1 2 3 4 5 6 Si C O H H H H 0.549175 -0.589246 -0.417121 -0.034159 0.162755 0.162171 0.166425 0 1 2 3 4 5 6 Si C O H H H H 13.1907 6.9847 8.5871 1.0375 0.7395 0.7400 0.7205 14.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 0.8093 -0.9847 -0.5871 -0.0375 0.2605 0.2600 0.2795 3.9442 3.6554 2.1409 0.9646 0.8954 0.8954 0.8891 3.9442 3.6554 2.1409 0.9646 0.8954 0.8954 0.8891 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9297 2.0866 0.9041 0.8947 0.8950 0.8943 0 1 0 2 0 3 1 4 1 5 1 6 -0.002131552 -404.619941496633 -4.96471 3.72569 -1.23902 2.04559 -1.07975 0.96584 1.37503 -0.82582 0.54921 1.66423 4.23013 298.15 1.00 60.13 -404.61994150 0.04918152 0.00177133 0.00141627 0.00141627 -404.56615611 0.00460387 0.04918152 0.05378539 -404.56615611 0.00094421 -404.56521190 0.00000000 0.00301856 0.01095734 0.01815079 0.03212669 -404.56521190 -0.03212669 -404.59733859 0.02260291