Orca 5.0.4 RELEASE 1 2 3 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 S F F H H 1 2 2 3 3 70.0618064 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.4/rA:5nSFFHH/rB:s1;s1;s1;s1;/rC:-.1063,-.0001,.0058;.0386,1.6893,-.1758;.0611,-1.6892,.1699;.7013,-.1038,-1.0537;.8024,.1051,.98; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 171 RIJ-COSX (HFX calculated with COS-X)) on IntName F2H2S_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 36 Dim 244 ENuc 123.9770505063 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 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 2.765e-04 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.015 sec 16 9 9 1 1 70.0618064 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.4/rA:5nSFFHH/rB:s1;s1;s1;s1;/rC:-.1063,-.0001,.0058;.0386,1.6893,-.1758;.0611,-1.6892,.1699;.7013,-.1038,-1.0537;.8024,.1051,.98; 0 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 70.0618064 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.4/rA:5nSFFHH/rB:s1;s1;s1;s1;/rC:-.1063,-.0001,.0058;.0386,1.6893,-.1758;.0611,-1.6892,.1699;.7013,-.1038,-1.0537;.8024,.1051,.98; -598.41267988 123.97705051 -722.38973039 -1076.53898799 354.14925761 -1196.15919694 597.74651706 2.00111446 17.999998345489 17.999998345489 35.999996690978 -14.265235073383 -0.757748375384 -15.022983448768 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2474.6591 -697.8673 -697.8668 -237.3012 -177.3030 -177.0898 -177.0390 -38.6789 -38.2806 -26.1601 -18.2500 -17.8580 -16.8410 -15.0970 -15.0873 -13.6429 -13.3895 -11.3878 1.2248 1.4132 3.1700 3.6409 4.8572 6.1286 7.5977 7.8115 8.2542 9.4045 9.7662 9.7709 11.5140 12.4228 12.7599 12.9734 13.6933 13.8048 14.3626 17.7236 18.1234 20.9383 21.9814 23.2945 24.6267 26.4255 27.0028 27.4888 27.6580 27.9758 29.0071 29.3184 30.4502 30.5002 32.3587 32.5006 33.3174 33.8075 34.4216 35.1044 36.0946 38.0076 41.4185 44.1103 45.5647 46.4637 47.2976 49.6020 49.6895 49.9530 50.4089 51.1080 51.1719 51.6900 52.0656 52.7824 56.3423 56.4256 60.0712 60.2803 63.4825 65.4763 65.8804 66.8061 68.9728 69.0317 69.0358 69.4430 71.6973 72.7003 74.7562 75.1623 75.6736 75.6840 77.2529 77.9894 78.1502 81.8423 82.3960 85.2810 85.9155 89.5026 90.8215 90.8371 93.2541 93.3179 94.4493 95.7164 96.3726 96.7294 96.9335 98.7799 101.2057 103.9455 104.1977 104.8179 109.0320 109.2018 115.5839 115.6028 118.9785 120.5689 120.7752 121.5255 122.3062 123.8930 124.7716 125.2502 127.5138 128.2479 129.8326 131.5158 131.6391 131.8500 143.2637 143.9279 145.8260 146.5608 147.2367 148.3374 149.0004 155.0182 157.9469 158.1890 160.7483 161.5644 162.2789 164.0397 166.0583 166.5315 173.7702 176.7042 176.8085 179.0636 180.2996 181.3678 181.9446 182.8767 183.1170 184.4096 188.0769 188.0888 190.1905 190.2333 191.7730 193.7844 193.9162 196.7512 203.1227 204.6652 210.6322 219.5360 222.3874 222.6211 225.4135 228.7330 228.7874 229.2401 232.0322 234.8385 240.9318 241.3777 242.9584 246.0887 248.5230 249.5164 249.9888 251.0616 251.9027 265.2730 294.2109 299.2213 319.8721 319.9384 320.1551 320.2607 320.2650 320.2703 320.2768 320.3402 320.3645 320.7799 320.9676 321.6043 321.7010 322.4531 323.9752 325.9176 326.4856 328.3779 408.1242 408.2737 408.6597 408.6999 410.5078 410.8235 411.8015 412.5828 414.3437 414.5506 416.9066 418.4713 420.5724 421.6923 432.2700 442.7129 443.0156 443.2815 444.4115 448.7224 450.9201 451.2813 452.0598 453.1041 463.8146 466.3855 684.8865 807.9675 812.2970 812.7767 1498.5565 1501.2652 2315.4834 7813.3244 7816.5563 12349.6478 0.0000000 0 1 2 3 4 S F F H H 0.697268 -0.481914 -0.481991 0.133162 0.133475 0 1 2 3 4 S F F H H 0.581662 -0.146605 -0.146456 -0.144372 -0.144229 0 1 2 3 4 S F F H H 15.3027 9.4819 9.4820 0.8668 0.8665 16.0000 9.0000 9.0000 1.0000 1.0000 0.6973 -0.4819 -0.4820 0.1332 0.1335 3.3233 0.7212 0.7210 0.9910 0.9907 3.3233 0.7212 0.7210 0.9910 0.9907 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6943 0.6942 0.9675 0.9673 0 1 0 2 0 3 0 4 -598.798166162 -0.001494319 -598.799660480977 1.32144 -0.91273 0.40870 0.00112 -0.00073 0.00038 -0.06386 0.04490 -0.01897 0.40914 1.03996