Orca 5.0.4 RELEASE 1 2 3 8s4p1d 10s7p1d 4s 4s2p1d 4s3p1d 2s 0 1 2 3 4 5 6 N S N H H H H 1 2 1 3 3 3 3 60.0784 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nNSNHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.2645,.0199,-.3364;-.0256,-.6393,-.8824;-1.2662,-.058,-.1612;1.3514,.741,.3988;2.1598,-.2933,-.7535;-2.1893,-.431,-.4484;-1.2946,.6606,.5809; 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 H4N2S_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 32 Dim 56 ENuc 121.9762941797 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 1.464e-02 Time for diagonalization 0.000 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 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 H4N2S_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 32 Dim 56 ENuc 121.9704699665 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 1.464e-02 Time for diagonalization 0.000 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 7 16 7 1 1 1 1 60.0784 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nNSNHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.2645,.0199,-.3364;-.0256,-.6393,-.8824;-1.2662,-.058,-.1612;1.3514,.741,.3988;2.1598,-.2933,-.7535;-2.1893,-.431,-.4484;-1.2946,.6606,.5809; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -508.540054991000 0 1 2 3 4 5 6 N S N H H H H -0.326532 1.195187 -0.326447 0.356249 0.372668 0.372666 0.356209 0 1 2 3 4 5 6 N S N H H H H 7.7301 14.7180 7.7299 0.4637 0.4473 0.4473 0.4637 7.0000 16.0000 7.0000 1.0000 1.0000 1.0000 1.0000 -0.7301 1.2820 -0.7299 0.5363 0.5527 0.5527 0.5363 3.0746 3.0907 3.0747 0.7047 0.6849 0.6849 0.7047 3.0746 3.0907 3.0747 0.7047 0.6849 0.6849 0.7047 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.5184 0.1975 0.6788 0.6697 1.5185 0.6697 0.6789 0 1 0 2 0 3 0 4 1 2 2 5 2 6 2.0000000 0 1 2 3 4 5 6 N S N H H H H -0.730053 1.282005 -0.729940 0.536324 0.552688 0.552689 0.536286 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 -2456.6267 -414.1499 -414.1496 -242.3443 -184.9217 -184.8700 -184.7505 -44.6952 -41.5624 -34.9989 -31.3310 -31.0052 -29.0026 -27.2604 -26.2057 -23.5739 -16.1630 -11.8350 -10.9844 -8.4621 -7.4380 -6.9650 -5.6271 -3.5559 0.7532 2.7788 3.4982 4.5908 4.9552 5.8146 7.2946 8.1936 8.5669 9.9730 12.0662 13.1627 13.2810 14.2802 14.4305 18.8183 19.4776 19.9986 23.4869 26.6643 31.5344 31.5398 38.4835 38.6530 45.3750 45.8521 50.4441 50.8788 53.8939 55.4185 501.3051 502.6851 60.0784 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nNSNHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.2645,.0197,-.3362;-.0258,-.6379,-.884;-1.2662,-.0582,-.1609;1.3513,.7416,.3981;2.1599,-.2943,-.7526;-2.1892,-.4315,-.448;-1.2946,.6605,.581; -508.54785493 121.97629418 -630.52414911 -923.33897629 292.81482718 -1015.79865721 507.25080228 2.00255702 16.000035698642 16.000035698642 32.000071397284 -21.884903967574 -1.529222233460 -23.414126201034 -0.002207398 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 -2456.6272 -414.1501 -414.1495 -242.3446 -184.9220 -184.8703 -184.7508 -44.6939 -41.5615 -34.9990 -31.3304 -31.0048 -29.0019 -27.2594 -26.2066 -23.5732 -16.1639 -11.8367 -10.9840 -8.4619 -7.4386 -6.9646 -5.6272 -3.5557 0.7525 2.7788 3.4973 4.5905 4.9544 5.8146 7.2941 8.1935 8.5676 9.9730 12.0646 13.1629 13.2817 14.2811 14.4303 18.8169 19.4778 19.9978 23.4864 26.6637 31.5345 31.5403 38.4811 38.6522 45.3765 45.8537 50.4423 50.8756 53.8915 55.4174 501.3042 502.6847 2.0000000 0 1 2 3 4 5 6 N S N H H H H -0.730031 1.281988 -0.729914 0.536328 0.552667 0.552667 0.536295 0 1 2 3 4 5 6 N S N H H H H -0.326515 1.195199 -0.326428 0.356249 0.372642 0.372642 0.356212 0 1 2 3 4 5 6 N S N H H H H 7.7300 14.7180 7.7299 0.4637 0.4473 0.4473 0.4637 7.0000 16.0000 7.0000 1.0000 1.0000 1.0000 1.0000 -0.7300 1.2820 -0.7299 0.5363 0.5527 0.5527 0.5363 3.0747 3.0906 3.0748 0.7047 0.6849 0.6849 0.7047 3.0747 3.0906 3.0748 0.7047 0.6849 0.6849 0.7047 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.5184 0.1975 0.6788 0.6697 1.5185 0.6697 0.6789 0 1 0 2 0 3 0 4 1 2 2 5 2 6 -0.002207388 -508.540055127040 0.07439 -0.04861 0.02578 1.83601 -1.19856 0.63745 1.88481 -1.23113 0.65368 0.91340 2.32168