Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 10s7p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 N S N C O H H H H H H 1 2 1 3 4 5 5 5 5 5 5 88.0885 AuxInfo=1/0/N:4,1,3,5,2/CRV:4.1,5.3/rA:11nNS3NCO1HHHHHH/rB:s1;s2;s3;s2;s1;s1;s3;s4;s4;s4;/rC:-1.4306,.1404,-.81;-.8883,-.8622,.4633;.5615,-.0984,.8416;1.5517,.0084,-.2092;-1.7331,-.6447,1.6527;-1.8548,.9982,-.469;-2.0944,-.352,-1.395;.3954,.7595,1.3574;2.4948,.3264,.2323;1.2798,.6983,-1.0121;1.7178,-.9739,-.6518; 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 313 RIJ-ON(X) (HFX calculated with O(N)) on functions 313 RIJ-COSX (HFX calculated with COS-X)) on IntName CH6N2OS_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 90 ENuc 262.2923596460 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 9.746e-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 0.010 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 313 RIJ-ON(X) (HFX calculated with O(N)) on functions 313 RIJ-COSX (HFX calculated with COS-X)) on IntName CH6N2OS_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 90 ENuc 262.2949043861 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 9.719e-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 7 16 7 6 8 1 1 1 1 1 1 88.0885 AuxInfo=1/0/N:4,1,3,5,2/CRV:4.1,5.3/rA:11nNS3NCO1HHHHHH/rB:s1;s2;s3;s2;s1;s1;s3;s4;s4;s4;/rC:-1.4306,.1404,-.81;-.8883,-.8622,.4633;.5615,-.0984,.8416;1.5517,.0084,-.2092;-1.7331,-.6447,1.6527;-1.8548,.9982,-.469;-2.0944,-.352,-1.395;.3954,.7595,1.3574;2.4948,.3264,.2323;1.2798,.6983,-1.0121;1.7178,-.9739,-.6518; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 88.0885 AuxInfo=1/0/N:4,1,3,5,2/CRV:4.1,5.3/rA:11nNS3NCO1HHHHHH/rB:s1;s2;s3;s2;s1;s1;s3;s4;s4;s4;/rC:-1.4327,.1429,-.8098;-.8876,-.8614,.4613;.561,-.0966,.84;1.5531,.0075,-.2088;-1.7311,-.647,1.6525;-1.8614,.9974,-.4657;-2.0948,-.3503,-1.3961;.3949,.7614,1.3555;2.4955,.3263,.2338;1.2831,.6956,-1.0139;1.72,-.9758,-.6489; 88.0885 AuxInfo=1/0/N:4,1,3,5,2/CRV:4.1,5.3/rA:11nNS3NCO1HHHHHH/rB:s1;s2;s3;s2;s1;s1;s3;s4;s4;s4;/rC:-1.4329,.1433,-.8111;-.887,-.8607,.4607;.5606,-.096,.8392;1.5531,.0074,-.2087;-1.7304,-.6455,1.6522;-1.8641,.9961,-.4654;-2.0955,-.3507,-1.3962;.3964,.7603,1.3578;2.4955,.326,.2342;1.284,.6956,-1.0141;1.7202,-.9759,-.6487; -623.639972407128 -623.639973379233 -623.639975165920 0 1 2 3 4 5 6 7 8 9 10 N S N C O H H H H H H -0.625496 0.920081 -0.465233 -0.285340 -0.628278 0.232530 0.238212 0.238875 0.131178 0.113626 0.129846 0 1 2 3 4 5 6 7 8 9 10 N S N C O H H H H H H 7.8888 14.9949 7.6966 6.4963 8.6794 0.6455 0.6409 0.6428 0.7668 0.7780 0.7700 7.0000 16.0000 7.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8888 1.0051 -0.6966 -0.4963 -0.6794 0.3545 0.3591 0.3572 0.2332 0.2220 0.2300 2.7053 3.6018 2.8128 3.7105 1.8254 0.8534 0.8420 0.8448 0.9069 0.9055 0.9106 2.7053 3.6018 2.8128 3.7105 1.8254 0.8534 0.8420 0.8448 0.9069 0.9055 0.9106 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9353 0.8255 0.8319 0.9694 1.6532 0.9511 0.8116 0.9176 0.9057 0.9185 0 1 0 5 0 6 1 2 1 4 2 3 2 7 3 8 3 9 3 10 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 N S N C O H H H H H H -0.888833 1.005084 -0.696606 -0.496255 -0.679440 0.354475 0.359052 0.357218 0.233206 0.222049 0.230050 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2441.7694 -529.2819 -398.6862 -398.6299 -284.8701 -227.2611 -169.8831 -169.8614 -169.6596 -31.2658 -27.6806 -26.6784 -21.3780 -19.3886 -15.9263 -15.7883 -14.6980 -14.1061 -13.1054 -12.3029 -11.7409 -10.3070 -8.9342 -8.4043 -7.8836 2.2041 2.6167 3.5807 4.2364 4.8399 4.9721 5.3989 5.9774 6.1981 6.8682 11.4008 13.7523 14.2326 14.6938 16.3801 17.0547 18.4721 19.1647 20.3038 20.9070 22.1951 23.1523 23.8174 25.3064 26.1698 26.5116 27.0969 27.6761 27.8808 28.0239 28.8247 29.3033 29.4566 30.5457 31.3054 32.7648 33.9707 36.3341 40.0931 41.4165 43.9600 46.3017 48.1847 49.8676 51.9716 52.6111 54.0247 55.0657 55.7563 56.7143 58.6941 59.9627 61.0396 63.1769 64.9260 65.4865 67.4774 67.6594 68.8760 73.9374 77.4836 373.5193 518.6468 521.3147 697.0465 88.0885 AuxInfo=1/0/N:4,1,3,5,2/CRV:4.1,5.3/rA:11nNS3NCO1HHHHHH/rB:s1;s2;s3;s2;s1;s1;s3;s4;s4;s4;/rC:-1.4335,.1435,-.8115;-.8868,-.8606,.4601;.5602,-.0956,.8385;1.5536,.0074,-.2086;-1.7307,-.646,1.6515;-1.8643,.9961,-.4648;-2.0973,-.3505,-1.3953;.3965,.7603,1.358;2.4956,.3265,.2346;1.285,.695,-1.0147;1.7214,-.9762,-.6478; -623.65568454 262.29235965 -885.94804419 -1377.95258405 492.00453986 -1245.13748823 621.48180368 2.00349790 25.000029767993 25.000029767993 50.000059535987 -30.152209108983 -2.332533647462 -32.484742756445 -0.004746110 -0.004744604 -0.004744261 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2441.7690 -529.2779 -398.6868 -398.6278 -284.8728 -227.2607 -169.8826 -169.8612 -169.6592 -31.2595 -27.6835 -26.6777 -21.3853 -19.3910 -15.9132 -15.7927 -14.7045 -14.1071 -13.1069 -12.3030 -11.7371 -10.3079 -8.9364 -8.3995 -7.8794 2.2060 2.6145 3.5849 4.2419 4.8328 4.9657 5.4019 5.9834 6.2002 6.8673 11.4010 13.7486 14.2294 14.6902 16.3903 17.0640 18.4708 19.1625 20.3004 20.9072 22.2026 23.1458 23.8381 25.3074 26.1654 26.4912 27.1067 27.6696 27.8658 28.0237 28.8156 29.2954 29.4674 30.5666 31.3233 32.7683 33.9749 36.3342 40.1137 41.4175 43.9432 46.3246 48.1817 49.8677 51.9715 52.6214 54.0272 55.0321 55.7470 56.7062 58.6892 59.9482 61.0405 63.2321 64.8981 65.4954 67.4743 67.6675 68.9258 73.9297 77.4737 373.5245 518.6585 521.3047 697.0424 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 N S N C O H H H H H H -0.888198 1.005150 -0.696995 -0.496026 -0.680047 0.354277 0.358657 0.357777 0.233124 0.222218 0.230063 0 1 2 3 4 5 6 7 8 9 10 N S N C O H H H H H H -0.625614 0.920279 -0.464905 -0.285255 -0.628892 0.232468 0.238006 0.239204 0.131200 0.113673 0.129836 0 1 2 3 4 5 6 7 8 9 10 N S N C O H H H H H H 7.8882 14.9948 7.6970 6.4960 8.6800 0.6457 0.6413 0.6422 0.7669 0.7778 0.7699 7.0000 16.0000 7.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8882 1.0052 -0.6970 -0.4960 -0.6800 0.3543 0.3587 0.3578 0.2331 0.2222 0.2301 2.7052 3.6017 2.8137 3.7102 1.8243 0.8536 0.8421 0.8446 0.9070 0.9053 0.9105 2.7052 3.6017 2.8137 3.7102 1.8243 0.8536 0.8421 0.8446 0.9070 0.9053 0.9105 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9348 0.8257 0.8321 0.9711 1.6519 0.9509 0.8112 0.9177 0.9057 0.9184 0 1 0 5 0 6 1 2 1 4 2 3 2 7 3 8 3 9 3 10 -0.004743718 -623.639977272307 4.66574 -4.30785 0.35789 3.51103 -2.86880 0.64223 -4.01690 2.87759 -1.13932 1.35595 3.44654