Orca 5.0.4 RELEASE 1 2 3 10s7p1d 10s7p1d 4s 4s3p1d 4s3p1d 2s 0 1 2 3 4 5 6 P S P H H H H 1 2 1 3 3 3 3 94.01252199999999 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nPSPHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.607,.2043,-.2992;.1167,-.9526,-.6976;-1.8815,.0098,-.6595;1.4849,1.4812,.281;2.8672,-.3119,-.6554;-2.4481,-1.1698,-.1176;-1.7463,.7389,.5459; 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 197 RIJ-ON(X) (HFX calculated with O(N)) on functions 197 RIJ-COSX (HFX calculated with COS-X)) on IntName H4P2S_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 48 Dim 62 ENuc 200.4134575467 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 1.251e-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 197 RIJ-ON(X) (HFX calculated with O(N)) on functions 197 RIJ-COSX (HFX calculated with COS-X)) on IntName H4P2S_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 48 Dim 62 ENuc 200.3922973976 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 1.251e-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 15 16 15 1 1 1 1 94.01252199999999 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nPSPHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.607,.2043,-.2992;.1167,-.9526,-.6976;-1.8815,.0098,-.6595;1.4849,1.4812,.281;2.8672,-.3119,-.6554;-2.4481,-1.1698,-.1176;-1.7463,.7389,.5459; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 94.01252199999999 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nPSPHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.6065,.208,-.3075;.1162,-.9511,-.6999;-1.8829,.0099,-.6586;1.4857,1.4809,.2819;2.868,-.3152,-.6487;-2.447,-1.1709,-.1168;-1.7465,.7383,.5472; 94.01252199999999 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nPSPHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.6079,.2059,-.3022;.1165,-.9525,-.6931;-1.8812,.0118,-.6581;1.4876,1.4836,.2767;2.868,-.3141,-.6532;-2.4494,-1.1703,-.1234;-1.7495,.7355,.551; 94.01252199999999 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nPSPHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.6062,.2037,-.2986;.116,-.9521,-.7015;-1.8823,.0109,-.6589;1.4834,1.482,.2786;2.8671,-.3127,-.6521;-2.4461,-1.1701,-.1172;-1.7443,.7384,.5473; -1081.177194941204 -1081.177189424745 -1081.177193861814 -1081.177194452436 0 1 2 3 4 5 6 P S P H H H H 0.573865 0.402309 0.348334 0.192882 0.213218 0.144051 0.125341 0 1 2 3 4 5 6 P S P H H H H 14.5924 15.7976 14.7604 0.6868 0.6559 0.7411 0.7659 15.0000 16.0000 15.0000 1.0000 1.0000 1.0000 1.0000 0.4076 0.2024 0.2396 0.3132 0.3441 0.2589 0.2341 3.7142 2.7534 2.8466 0.8913 0.8761 0.9128 0.9247 3.7142 2.7534 2.8466 0.8913 0.8761 0.9128 0.9247 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.8139 0.2046 0.8281 0.8314 0.8602 0.8781 0.8886 0 1 0 2 0 3 0 4 1 2 2 5 2 6 2.0000000 0 1 2 3 4 5 6 P S P H H H H 0.407645 0.202447 0.239571 0.313158 0.344141 0.258904 0.234133 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 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 -2452.1175 -2130.3148 -2127.7656 -238.1436 -200.4286 -197.8449 -180.6873 -180.6605 -180.5454 -148.4968 -148.4598 -148.4086 -145.9134 -145.8203 -145.7921 -36.8117 -32.0698 -29.8234 -26.1693 -25.3776 -23.3689 -22.8434 -22.1727 -19.7360 -15.4878 -12.3479 -11.5857 -9.9542 -9.0695 -8.0551 -6.5982 -5.0492 -1.5824 -0.9018 0.0992 0.3508 1.3338 1.6941 2.6440 3.2651 3.3984 3.9990 4.4172 5.1023 6.1205 6.4038 7.1025 7.6580 8.4963 9.5870 10.0459 10.8727 11.7961 13.4425 13.4940 14.0894 16.9286 18.4625 20.6826 21.8410 23.3103 23.9603 94.01252199999999 AuxInfo=1/0/N:1,3,2/E:(1,2)/rA:7nPSPHHHH/rB:s1;s2;s1;s1;s3;s3;/rC:1.6062,.2044,-.3002;.1162,-.9535,-.698;-1.8822,.0098,-.6603;1.4843,1.4798,.2836;2.8669,-.3111,-.6558;-2.4461,-1.1699,-.1158;-1.7453,.7405,.5441; -1081.17975630 200.41345755 -1281.59321385 -1871.46662840 589.87341455 -2161.04307500 1079.86331870 2.00121908 24.000046950699 24.000046950699 48.000093901397 -39.835225027359 -2.408082552428 -42.243307579787 -0.003209750 -0.003209342 -0.003208845 -0.003210295 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 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 -2452.1175 -2130.3166 -2127.7661 -238.1433 -200.4300 -197.8450 -180.6867 -180.6605 -180.5450 -148.4983 -148.4611 -148.4100 -145.9134 -145.8204 -145.7921 -36.8092 -32.0684 -29.8236 -26.1677 -25.3761 -23.3674 -22.8419 -22.1706 -19.7385 -15.4893 -12.3481 -11.5882 -9.9531 -9.0704 -8.0575 -6.6006 -5.0500 -1.5827 -0.8948 0.1009 0.3529 1.3283 1.6991 2.6455 3.2631 3.3979 3.9973 4.4181 5.1044 6.1186 6.4008 7.0998 7.6586 8.4953 9.5846 10.0441 10.8716 11.7924 13.4447 13.4904 14.0857 16.9243 18.4606 20.6833 21.8302 23.3118 23.9579 2.0000000 0 1 2 3 4 5 6 P S P H H H H 0.407783 0.202556 0.239966 0.313135 0.344095 0.258565 0.233901 0 1 2 3 4 5 6 P S P H H H H 0.574046 0.402199 0.348622 0.192885 0.213200 0.143861 0.125188 0 1 2 3 4 5 6 P S P H H H H 14.5922 15.7974 14.7600 0.6869 0.6559 0.7414 0.7661 15.0000 16.0000 15.0000 1.0000 1.0000 1.0000 1.0000 0.4078 0.2026 0.2400 0.3131 0.3441 0.2586 0.2339 3.7142 2.7531 2.8458 0.8913 0.8761 0.9129 0.9247 3.7142 2.7531 2.8458 0.8913 0.8761 0.9129 0.9247 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8142 0.2043 0.8280 0.8314 0.8595 0.8782 0.8887 0 1 0 2 0 3 0 4 1 2 2 5 2 6 -0.003210073 -1081.177194528257 0.48523 0.73076 1.21600 0.98781 -0.02283 0.96498 1.95968 -1.14839 0.81129 1.75157 4.45215