Orca 5.0.4 RELEASE 1 2 3 4 10s7p1d 8s4p1d 8s4p1d 4s 4s3p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C C C O H H H H H H 1 2 2 2 2 2 2 3 4 4 4 4 4 4 120.12859999999999 AuxInfo=1/0/N:5,4,6,3,7,2,8,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.3/rA:14nS3C3C3C3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s1;s3;s4;s5;s6;s7;/rC:2.5276,-.0318,-.7228;.7897,-.0573,-.2511;.0994,-1.2595,-.2707;-1.2486,-1.2687,.0487;-1.8956,-.0804,.3611;-1.1957,1.1168,.3553;.157,1.1368,.0426;2.9895,1.3849,-.7732;2.91,-.5728,.4839;.6031,-2.1826,-.534;-1.7967,-2.2013,.0426;-2.9504,-.0894,.6014;-1.7052,2.0416,.5917;.7157,2.0637,.0243; 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 460 RIJ-ON(X) (HFX calculated with O(N)) on functions 460 RIJ-COSX (HFX calculated with COS-X)) on IntName C6H6OS_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 66 Dim 135 ENuc 412.0587416500 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 4.549e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.005 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 460 RIJ-ON(X) (HFX calculated with O(N)) on functions 460 RIJ-COSX (HFX calculated with COS-X)) on IntName C6H6OS_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 66 Dim 135 ENuc 412.0494058998 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 4.549e-04 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.004 sec 16 6 6 6 6 6 6 8 1 1 1 1 1 1 120.12859999999999 AuxInfo=1/0/N:5,4,6,3,7,2,8,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.3/rA:14nS3C3C3C3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s1;s3;s4;s5;s6;s7;/rC:2.5276,-.0318,-.7228;.7897,-.0573,-.2511;.0994,-1.2595,-.2707;-1.2486,-1.2687,.0487;-1.8956,-.0804,.3611;-1.1957,1.1168,.3553;.157,1.1368,.0426;2.9895,1.3849,-.7732;2.91,-.5728,.4839;.6031,-2.1826,-.534;-1.7967,-2.2013,.0426;-2.9504,-.0894,.6014;-1.7052,2.0416,.5917;.7157,2.0637,.0243; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -704.472350424776 0 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C C C O H H H H H H 0.718290 -0.214100 -0.142028 -0.126794 -0.126403 -0.123330 -0.128007 -0.640714 0.057868 0.140849 0.140982 0.140728 0.141821 0.160838 0 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C C C O H H H H H H 15.3854 6.2391 6.2092 6.2124 6.2164 6.2126 6.1991 8.6721 0.8574 0.7661 0.7696 0.7704 0.7685 0.7217 16.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6146 -0.2391 -0.2092 -0.2124 -0.2164 -0.2126 -0.1991 -0.6721 0.1426 0.2339 0.2304 0.2296 0.2315 0.2783 3.2774 3.7449 3.7414 3.8411 3.8052 3.8152 3.7832 1.7841 0.9198 0.9078 0.9078 0.9083 0.9073 0.8987 3.2774 3.7449 3.7414 3.8411 3.8052 3.8152 3.7832 1.7841 0.9198 0.9078 0.9078 0.9083 0.9073 0.8987 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9074 1.5549 0.8169 1.3272 1.3970 1.4515 0.9166 1.4167 0.9163 1.4276 0.9172 1.4182 0.9163 0.8872 0 1 0 7 0 8 1 2 1 6 2 3 2 9 3 4 3 10 4 5 4 11 5 6 5 12 6 13 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C C C O H H H H H H 0.614593 -0.239131 -0.209194 -0.212373 -0.216353 -0.212591 -0.199097 -0.672089 0.142561 0.233905 0.230410 0.229575 0.231472 0.278311 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 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2441.0004 -529.4277 -285.3806 -285.0001 -284.8370 -284.7913 -284.7749 -284.7603 -226.7407 -169.3360 -169.3105 -169.1616 -30.6301 -26.7133 -23.9519 -23.3823 -21.3909 -19.1871 -18.4984 -16.5163 -14.9300 -14.6599 -14.2554 -13.7378 -13.5961 -12.2929 -11.8748 -11.6490 -11.3767 -9.1125 -8.8021 -8.5251 -7.6797 -0.2508 0.0199 1.8119 1.9243 3.0355 4.3620 4.8715 5.0899 5.5482 6.2647 6.6586 8.0066 8.4768 8.5938 8.9128 12.1191 12.5175 13.5272 14.0484 14.7568 14.9137 15.4787 16.2067 16.4635 16.5300 16.6637 16.7886 17.0242 17.2021 17.3624 18.3479 18.8500 19.6072 19.8906 20.5918 21.6422 23.2996 23.7985 24.6715 24.9987 25.2609 26.1954 26.3017 27.1769 27.5337 28.2642 28.7425 29.1241 29.3366 30.0358 30.7701 31.3474 32.0014 33.3104 34.4641 35.0191 35.2414 35.9341 36.7037 39.4234 41.1939 41.5810 42.0726 42.6843 44.4763 49.4334 49.5548 51.5457 51.9353 52.3691 54.1466 55.6356 55.9924 56.7121 57.9200 58.1641 59.2498 59.5671 59.6361 59.7494 60.3323 64.0464 64.2293 64.4268 69.5880 71.0916 74.0390 74.1162 74.6849 75.2304 76.0868 76.8160 76.8735 83.2437 93.6048 359.4150 370.6548 371.0717 383.6935 384.1443 395.6974 695.2330 120.12859999999999 AuxInfo=1/0/N:5,4,6,3,7,2,8,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.3/rA:14nS3C3C3C3C3C3C3O1HHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s1;s3;s4;s5;s6;s7;/rC:2.5277,-.0319,-.7228;.7897,-.0573,-.2511;.0993,-1.2595,-.2707;-1.2487,-1.2687,.0486;-1.8958,-.0805,.3612;-1.1957,1.1168,.3552;.1569,1.1367,.0426;2.9896,1.3847,-.7734;2.9107,-.5724,.4841;.6029,-2.1827,-.534;-1.7967,-2.2013,.0425;-2.9505,-.0893,.6015;-1.7051,2.0416,.5917;.7155,2.0638,.0244; -704.48501524 412.05874165 -1116.54375689 -1782.38833505 665.84457816 -1406.14483287 701.65981762 2.00402645 33.000065482240 33.000065482240 66.000130964480 -37.193733703276 -3.012855545741 -40.206589249017 -0.008336424 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 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2441.0008 -529.4271 -285.3807 -285.0001 -284.8369 -284.7912 -284.7752 -284.7606 -226.7410 -169.3364 -169.3108 -169.1619 -30.6306 -26.7131 -23.9512 -23.3821 -21.3903 -19.1866 -18.4988 -16.5161 -14.9298 -14.6600 -14.2552 -13.7376 -13.5957 -12.2927 -11.8750 -11.6493 -11.3764 -9.1120 -8.8020 -8.5250 -7.6796 -0.2514 0.0201 1.8125 1.9232 3.0353 4.3614 4.8717 5.0897 5.5480 6.2648 6.6585 8.0066 8.4769 8.5938 8.9129 12.1201 12.5173 13.5270 14.0486 14.7568 14.9134 15.4785 16.2070 16.4632 16.5306 16.6640 16.7883 17.0234 17.2022 17.3628 18.3483 18.8494 19.6073 19.8900 20.5922 21.6435 23.3001 23.7981 24.6713 24.9985 25.2609 26.1955 26.3015 27.1770 27.5331 28.2645 28.7392 29.1243 29.3359 30.0366 30.7693 31.3477 32.0024 33.3097 34.4651 35.0194 35.2411 35.9346 36.7018 39.4243 41.1948 41.5807 42.0730 42.6836 44.4735 49.4333 49.5543 51.5444 51.9354 52.3691 54.1462 55.6356 55.9921 56.7130 57.9196 58.1652 59.2507 59.5671 59.6359 59.7492 60.3320 64.0483 64.2277 64.4263 69.5877 71.0909 74.0392 74.1194 74.6869 75.2281 76.0843 76.8158 76.8741 83.2440 93.6047 359.4144 370.6546 371.0714 383.6925 384.1449 395.6977 695.2355 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C C C O H H H H H H 0.614600 -0.239020 -0.209253 -0.212324 -0.216420 -0.212529 -0.199132 -0.672118 0.142554 0.233897 0.230415 0.229575 0.231475 0.278281 0 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C C C O H H H H H H 0.718301 -0.214090 -0.142008 -0.126821 -0.126370 -0.123343 -0.127988 -0.640735 0.057846 0.140843 0.140985 0.140729 0.141822 0.160830 0 1 2 3 4 5 6 7 8 9 10 11 12 13 S C C C C C C O H H H H H H 15.3854 6.2390 6.2093 6.2123 6.2164 6.2125 6.1991 8.6721 0.8574 0.7661 0.7696 0.7704 0.7685 0.7217 16.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6146 -0.2390 -0.2093 -0.2123 -0.2164 -0.2125 -0.1991 -0.6721 0.1426 0.2339 0.2304 0.2296 0.2315 0.2783 3.2774 3.7449 3.7415 3.8411 3.8052 3.8151 3.7833 1.7840 0.9198 0.9078 0.9078 0.9083 0.9072 0.8987 3.2774 3.7449 3.7415 3.8411 3.8052 3.8151 3.7833 1.7840 0.9198 0.9078 0.9078 0.9083 0.9072 0.8987 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9073 1.5549 0.8170 1.3272 1.3971 1.4516 0.9166 1.4166 0.9163 1.4276 0.9172 1.4183 0.9163 0.8872 0 1 0 7 0 8 1 2 1 6 2 3 2 9 3 4 3 10 4 5 4 11 5 6 5 12 6 13 -0.008336107 -704.472350210048 -5.98916 4.99124 -0.99792 -1.53848 0.45194 -1.08653 2.51973 -2.02342 0.49631 1.55651 3.95633