Orca 5.0.4 RELEASE 1 2 3 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 S F F H 1 2 2 3 70.0618064 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.3/rA:4nS3FFH/rB:s1;s1;s1;/rC:-.0188,.3499,.3804;1.2196,-.266,-.3141;-1.1835,-.4031,-.308;-.0821,1.4802,-.3747; 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 160 RIJ-COSX (HFX calculated with COS-X)) on IntName F2HS_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 34 Dim 214 ENuc 126.8471586807 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 3.822e-04 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.020 sec 16 9 9 1 70.0618064 AuxInfo=1/0/N:2,3,1/E:(1,2)/CRV:3.3/rA:4nS3FFH/rB:s1;s1;s1;/rC:-.0188,.3499,.3804;1.2196,-.266,-.3141;-1.1835,-.4031,-.308;-.0821,1.4802,-.3747; 1 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:3.3/rA:4nS3FFH/rB:s1;s1;s1;/rC:-.0188,.3499,.3804;1.2196,-.266,-.3141;-1.1835,-.4031,-.308;-.0821,1.4802,-.3747; -597.49396527 126.84715868 -724.34112395 -1069.46214182 345.12101788 -1194.15719065 596.66322539 2.00139231 16.999995605610 16.999995605610 33.999991211219 -14.060331967422 -0.727418446797 -14.787750414219 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2484.4694 -708.3741 -708.3712 -246.9951 -186.9411 -186.8587 -186.6888 -50.0005 -48.6532 -33.7327 -27.3998 -27.3728 -26.4200 -24.7885 -24.0267 -23.9575 -20.4133 -6.9531 -6.6097 -4.3321 -0.8225 -0.3949 0.3037 0.4251 1.3738 1.6905 3.2885 3.6542 3.9755 5.8740 6.3621 6.4392 7.2483 8.5297 9.0566 9.6795 12.9564 15.1363 16.1094 18.3953 19.4296 19.9582 19.9674 20.4212 21.0547 21.0662 21.8355 23.6754 24.6939 25.4145 26.4850 27.0995 27.7206 27.7784 31.2105 34.3655 35.8727 37.2828 38.9942 40.1754 41.0878 42.2294 42.5654 43.0461 44.1233 44.2670 45.0487 48.8650 50.8698 51.2844 51.8896 52.1655 56.1066 57.0709 59.3720 60.1296 63.7435 66.7404 66.8069 67.3421 68.2693 69.9763 72.0891 73.4043 75.8970 76.5156 76.6979 77.8180 78.9529 79.9511 81.4770 83.2745 83.6969 84.9404 86.9737 90.5260 90.7961 91.2485 92.0626 93.2313 93.7183 96.8031 97.3729 103.4778 103.6461 110.4736 111.0457 111.8550 113.0696 113.7029 116.3987 117.2993 119.4305 121.5174 121.8188 126.4981 132.2622 134.5488 135.2265 136.7336 138.3272 140.3736 141.1866 142.0252 147.4068 148.1486 152.8604 153.8300 155.7778 156.9810 158.3133 160.5698 167.9890 170.1005 170.2396 171.5699 172.3165 173.8239 173.9684 176.6959 180.5381 181.1240 182.3468 183.9744 194.9315 196.0640 204.7144 214.1699 214.5782 214.8734 217.8482 229.9850 232.2765 234.3463 237.2730 237.3135 238.7346 239.8199 245.0004 280.6950 309.7482 309.9249 310.0892 310.4648 310.5393 310.5441 310.5613 310.5688 311.2457 311.7281 312.4101 312.8402 314.2023 315.8484 315.8770 317.8802 318.8958 319.8579 398.0670 398.1306 398.6220 398.9216 401.3874 401.5819 402.7660 404.8316 406.1955 407.2698 410.6465 412.2488 412.4624 413.4274 432.0728 434.2368 434.5010 434.5716 437.0615 437.9442 440.8411 442.7644 444.5263 446.9488 454.5065 454.6890 671.6705 797.4984 802.0036 806.2573 1492.9052 1493.0036 2301.7536 7808.7785 7808.8849 12332.7105 1.0000000 0 1 2 3 S F F H 1.113253 -0.164174 -0.164599 0.215521 0 1 2 3 S F F H 0.674461 0.212362 0.211570 -0.098392 0 1 2 3 S F F H 14.8867 9.1642 9.1646 0.7845 16.0000 9.0000 9.0000 1.0000 1.1133 -0.1642 -0.1646 0.2155 3.2437 1.1994 1.1990 0.9431 3.2437 1.1994 1.1990 0.9431 -0.0000 -0.0000 -0.0000 -0.0000 1.1651 1.1646 0.9139 0 1 0 2 0 3 -597.854418793 -0.001152314 -597.855571106981 -0.10992 0.04341 -0.06651 1.99857 -0.77994 1.21862 0.21381 0.20836 0.42217 1.29139 3.28246