Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 N Si N C H H H H H H 1 2 1 3 4 4 4 4 4 4 68.1096 AuxInfo=1/0/N:4,1,3,2/CRV:4.2/rA:10nNSi2NCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:2.488,.0119,-.246;.9257,-.3253,-.0491;-.6436,-.6007,.1476;-1.7768,.402,.2624;2.9378,.0983,-1.1659;3.1427,.1397,.5357;-.9552,-1.5784,.2093;-2.4673,.1933,-.5517;-2.2459,.2394,1.2301;-1.4054,1.4197,.1899; 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 264 RIJ-ON(X) (HFX calculated with O(N)) on functions 264 RIJ-COSX (HFX calculated with COS-X)) on IntName CH6N2Si_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 38 Dim 75 ENuc 160.0341265838 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 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 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 1.284e-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 0.002 sec 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 264 RIJ-ON(X) (HFX calculated with O(N)) on functions 264 RIJ-COSX (HFX calculated with COS-X)) on IntName CH6N2Si_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 38 Dim 75 ENuc 160.0257466879 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 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 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 1.284e-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 0.002 sec 7 14 7 6 1 1 1 1 1 1 68.1096 AuxInfo=1/0/N:4,1,3,2/CRV:4.2/rA:10nNSi2NCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:2.488,.0119,-.246;.9257,-.3253,-.0491;-.6436,-.6007,.1476;-1.7768,.402,.2624;2.9378,.0983,-1.1659;3.1427,.1397,.5357;-.9552,-1.5784,.2093;-2.4673,.1933,-.5517;-2.2459,.2394,1.2301;-1.4054,1.4197,.1899; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 68.1096 AuxInfo=1/0/N:4,1,3,2/CRV:4.2/rA:10nNSi2NCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:2.4883,.01,-.246;.9257,-.3258,-.0489;-.6437,-.6009,.1479;-1.7766,.402,.2622;2.9369,.1015,-1.1658;3.1428,.1389,.5356;-.9553,-1.5786,.2099;-2.4673,.193,-.5517;-2.2457,.2401,1.23;-1.405,1.4197,.189; 68.1096 AuxInfo=1/0/N:4,1,3,2/CRV:4.2/rA:10nNSi2NCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:2.4886,.0114,-.2459;.9255,-.3223,-.0487;-.6436,-.6001,.1484;-1.7774,.4019,.2619;2.9369,.1036,-1.1658;3.1448,.1321,.5355;-.9536,-1.5781,.211;-2.4682,.191,-.5515;-2.246,.2406,1.2301;-1.407,1.4198,.1872; 68.1096 AuxInfo=1/0/N:4,1,3,2/CRV:4.2/rA:10nNSi2NCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:2.4891,.011,-.246;.9251,-.3192,-.0498;-.6438,-.5994,.1464;-1.778,.4018,.2632;2.9407,.091,-1.1655;3.1425,.142,.5361;-.9528,-1.5779,.206;-2.4691,.1927,-.5503;-2.2459,.2379,1.2312;-1.408,1.4201,.1908; -439.217172391278 -439.217171919172 -439.217173100364 -439.217172508390 0 1 2 3 4 5 6 7 8 9 N Si N C H H H H H H -0.375728 1.188439 -0.260023 -0.205816 0.361768 0.361783 0.353884 0.200151 0.200014 0.175528 0 1 2 3 4 5 6 7 8 9 N Si N C H H H H H H 7.7818 12.6252 7.6264 6.5165 0.4830 0.4829 0.4978 0.6434 0.6436 0.6995 7.0000 14.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.7818 1.3748 -0.6264 -0.5165 0.5170 0.5171 0.5022 0.3566 0.3564 0.3005 3.0570 3.3656 3.1498 3.3804 0.7216 0.7216 0.7260 0.8459 0.8460 0.8803 3.0570 3.3656 3.1498 3.3804 0.7216 0.7216 0.7260 0.8459 0.8460 0.8803 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.5890 0.6994 0.6993 1.6425 0.7514 0.7039 0.8466 0.8466 0.8882 0 1 0 4 0 5 1 2 2 3 2 6 3 7 3 8 3 9 2.0000000 0 1 2 3 4 5 6 7 8 9 N Si N C H H H H H H -0.781772 1.374837 -0.626355 -0.516515 0.517046 0.517056 0.502232 0.356570 0.356364 0.300536 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1832.3194 -411.8388 -411.6559 -295.0861 -166.0820 -119.6857 -119.6684 -119.4133 -39.4104 -38.8612 -31.6589 -29.0867 -27.9246 -27.4790 -25.0879 -24.0937 -22.5185 -22.3572 -20.8593 -14.0108 -12.8258 -12.7964 -6.8772 -6.0760 -5.6245 -5.0172 -4.6258 -3.6544 -3.2705 -3.1551 -2.2053 -0.0252 0.3851 0.4173 0.7794 1.7659 2.1411 4.9173 5.4851 5.7158 7.3805 8.6033 10.8686 12.0830 12.6939 15.1619 15.6403 16.7943 18.1660 18.5396 19.0954 19.4300 19.8972 21.6723 23.0941 27.9064 30.6760 30.9446 34.1397 39.3489 40.6034 42.6594 43.4429 47.5042 48.4990 51.1537 52.1371 53.3716 54.3543 54.9495 58.0898 62.0609 362.5003 503.8434 508.3174 68.1096 AuxInfo=1/0/N:4,1,3,2/CRV:4.2/rA:10nNSi2NCHHHHHH/rB:s1;s2;s3;s1;s1;s3;s4;s4;s4;/rC:2.4891,.0102,-.246;.9253,-.3205,-.0494;-.6437,-.5996,.1471;-1.7778,.4018,.2626;2.9389,.0973,-1.1657;3.1435,.1376,.536;-.9531,-1.578,.2083;-2.4689,.1919,-.5507;-2.2458,.2392,1.2308;-1.4076,1.42,.189; -439.22574844 160.03412658 -599.25987502 -903.24222426 303.98234924 -876.71551007 437.48976163 2.00396806 19.000000997961 19.000000997961 38.000001995922 -22.561619796219 -1.739555801909 -24.301175598128 -0.003538993 -0.003538999 -0.003538917 -0.003538828 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1832.3212 -411.8396 -411.6563 -295.0864 -166.0833 -119.6871 -119.6698 -119.4145 -39.4100 -38.8611 -31.6587 -29.0871 -27.9252 -27.4798 -25.0875 -24.0939 -22.5182 -22.3586 -20.8584 -14.0068 -12.8336 -12.7980 -6.8777 -6.0778 -5.6240 -5.0107 -4.6273 -3.6589 -3.2716 -3.1578 -2.1925 -0.0257 0.3846 0.4214 0.7756 1.7613 2.1378 4.9154 5.4859 5.6992 7.3797 8.5989 10.8683 12.0809 12.6919 15.1629 15.6408 16.8010 18.1591 18.5385 19.0961 19.4275 19.9102 21.6636 23.1143 27.8870 30.6679 30.9489 34.1437 39.3524 40.6111 42.6523 43.4376 47.5109 48.4975 51.1543 52.1478 53.3714 54.3534 54.9448 58.0924 62.0416 362.5019 503.8389 508.3271 2.0000000 0 1 2 3 4 5 6 7 8 9 N Si N C H H H H H H -0.781778 1.374971 -0.626317 -0.516638 0.517052 0.517052 0.502347 0.356600 0.356372 0.300338 0 1 2 3 4 5 6 7 8 9 N Si N C H H H H H H -0.375746 1.188608 -0.259999 -0.205911 0.361759 0.361771 0.353918 0.200159 0.199992 0.175451 0 1 2 3 4 5 6 7 8 9 N Si N C H H H H H H 7.7818 12.6250 7.6263 6.5166 0.4829 0.4829 0.4977 0.6434 0.6436 0.6997 7.0000 14.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.7818 1.3750 -0.6263 -0.5166 0.5171 0.5171 0.5023 0.3566 0.3564 0.3003 3.0570 3.3652 3.1497 3.3808 0.7216 0.7216 0.7259 0.8459 0.8460 0.8804 3.0570 3.3652 3.1497 3.3808 0.7216 0.7216 0.7259 0.8459 0.8460 0.8804 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.5890 0.6994 0.6993 1.6422 0.7517 0.7037 0.8466 0.8466 0.8883 0 1 0 4 0 5 1 2 2 3 2 6 3 7 3 8 3 9 -0.003538830 -439.217173706812 -3.19374 4.29860 1.10486 1.38906 -1.64344 -0.25437 0.35960 -0.48666 -0.12707 1.14086 2.89984