Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 15s8p3d2f1g 20s14p4d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 9s6p4d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F C S C C C C C C F F H H H H H 1 2 3 2 2 2 2 2 2 1 1 4 4 4 4 4 173.13510959999996 AuxInfo=1/0/N:7,6,8,5,9,4,2,1,10,11,3/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nFCSC3C3C3C3C3C3FFHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s2;s2;s5;s6;s7;s8;s9;/rC:1.8962,.9584,-1.064;2.0204,.2597,.0169;.5889,-1.116,-.02;-.8782,-.391,-.0149;-1.1551,1.0423,.0139;-2.4421,1.4539,.0192;-3.5063,.4941,-.006;-3.2747,-.9041,-.0382;-1.9989,-1.3568,-.0432;1.8465,.9552,1.0937;3.08,-.468,.04;-.356,1.7695,.0315;-2.6836,2.5094,.042;-4.5304,.8573,-.0011;-4.1105,-1.5922,-.0585;-1.7812,-2.4201,-.0672; 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 596 RIJ-COSX (HFX calculated with COS-X)) on IntName C7F3H5S_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 88 Dim 790 ENuc 706.9508319245 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 7.692e-06 Time for diagonalization 0.176 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.137 sec Total time needed 0.316 sec 9 6 16 6 6 6 6 6 6 9 9 1 1 1 1 1 173.13510959999996 AuxInfo=1/0/N:7,6,8,5,9,4,2,1,10,11,3/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nFCSC3C3C3C3C3C3FFHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s2;s2;s5;s6;s7;s8;s9;/rC:1.8962,.9584,-1.064;2.0204,.2597,.0169;.5889,-1.116,-.02;-.8782,-.391,-.0149;-1.1551,1.0423,.0139;-2.4421,1.4539,.0192;-3.5063,.4941,-.006;-3.2747,-.9041,-.0382;-1.9989,-1.3568,-.0432;1.8465,.9552,1.0937;3.08,-.468,.04;-.356,1.7695,.0315;-2.6836,2.5094,.042;-4.5304,.8573,-.0011;-4.1105,-1.5922,-.0585;-1.7812,-2.4201,-.0672; 2 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 8 173.13510959999996 AuxInfo=1/0/N:7,6,8,5,9,4,2,1,10,11,3/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:16nFCSC3C3C3C3C3C3FFHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s2;s2;s5;s6;s7;s8;s9;/rC:1.8962,.9584,-1.064;2.0204,.2597,.0169;.5889,-1.116,-.02;-.8782,-.391,-.0149;-1.1551,1.0423,.0139;-2.4421,1.4539,.0192;-3.5063,.4941,-.006;-3.2747,-.9041,-.0382;-1.9989,-1.3568,-.0432;1.8465,.9552,1.0937;3.08,-.468,.04;-.356,1.7695,.0315;-2.6836,2.5094,.042;-4.5304,.8573,-.0011;-4.1105,-1.5922,-.0585;-1.7812,-2.4201,-.0672; -965.12932938 706.95083192 -1672.08016131 -2701.95872764 1029.87856634 -1928.71259270 963.58326332 2.00160450 44.000008903256 44.000008903256 88.000017806513 -28.832816395124 -1.739534214250 -30.572350609374 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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2.6822 2.9029 2.9977 3.1067 3.6262 3.8452 4.2213 4.4477 4.8317 4.9810 5.0316 5.3118 5.3269 5.4966 5.9686 6.1491 6.4586 6.5606 6.6042 6.6968 7.0744 7.1935 7.2593 7.7924 8.0767 8.2783 8.5443 8.5618 9.0442 9.2602 9.5819 9.9519 9.9932 10.3173 10.6456 10.8209 11.3225 11.5705 11.6981 12.3207 12.6329 12.7778 12.9873 13.3256 13.3582 13.6385 14.0325 14.2231 14.4955 14.6368 15.0251 15.0453 15.2651 15.3391 15.8234 16.0247 16.4893 16.6730 16.8788 17.4075 17.6865 17.7426 18.2204 18.4016 18.4254 18.6969 18.7367 19.0291 19.5869 19.6104 20.0501 20.3015 20.3714 20.4674 20.7632 20.9680 21.3638 21.5386 21.7440 21.9424 22.3697 22.9107 23.5232 23.7410 23.7636 24.3012 24.4367 24.9698 25.0780 25.1121 25.2799 25.7125 25.8286 26.4410 26.5034 27.0546 27.2901 27.7501 28.0092 28.8116 29.4493 29.5592 29.8286 30.4054 31.7113 32.1614 32.2222 32.5065 33.2260 33.9522 34.1122 34.3220 34.4493 35.1482 35.4840 35.8357 35.9761 36.4933 37.0731 37.2854 37.5828 37.9772 38.0444 38.5547 39.3881 40.0985 40.4463 40.4585 40.6602 40.8590 41.0359 41.0885 41.4682 41.4783 41.8413 42.0039 42.2765 42.4804 42.9719 43.1748 43.3871 43.7357 43.9480 44.1212 44.2029 44.4527 44.9581 45.3320 45.4948 46.0027 46.1611 46.2223 46.7178 46.8138 47.0227 47.2482 47.3434 47.6964 47.8631 48.0187 48.1951 48.4201 48.6191 48.9021 49.0249 49.7092 50.1050 50.2511 50.6360 50.8826 51.1077 51.5071 51.8757 52.1985 52.4774 52.5833 52.9459 53.2970 53.4719 53.8243 54.2740 54.6131 54.7694 54.8466 55.4252 55.7019 56.1933 56.2505 56.5198 57.1157 57.1819 57.5989 58.0508 58.5521 58.7391 59.1949 59.3200 59.8112 60.3736 60.8811 61.1536 61.2937 61.4301 61.5852 61.9706 62.0791 62.1272 62.8325 63.7360 64.1810 64.4530 64.6375 64.8111 64.9861 65.2241 65.3491 65.6881 66.0654 66.3056 66.5690 66.9419 67.1884 67.5450 67.9546 68.4682 68.5782 68.7462 68.7874 69.0269 69.3943 69.4800 69.7183 69.9128 70.4986 70.9721 71.2798 71.5295 72.0644 72.5920 72.7807 72.9916 73.3755 73.6038 74.3340 74.4623 74.9584 75.9087 76.2893 76.3575 77.1371 77.3729 77.6710 78.2698 79.0416 79.7327 79.9641 80.5786 80.6272 81.5981 82.1945 82.4221 82.6434 82.9574 83.0764 84.3975 84.6851 85.0539 85.2971 85.9070 86.0671 86.8435 86.9531 87.6596 87.8016 88.3285 88.3998 89.1898 89.5197 89.6957 90.2367 90.2688 90.8351 91.2981 91.3679 92.1939 92.2397 92.8793 93.6593 94.1675 94.7048 95.8484 95.8886 96.1617 96.8874 98.3544 99.1703 99.7233 100.7624 101.2596 102.4972 102.5381 103.8977 104.2284 104.7058 104.7675 105.6332 105.8714 106.8500 107.4721 107.8852 107.9434 108.5735 109.0633 109.6119 109.7089 110.0794 110.9631 111.3608 111.4223 111.8164 112.8170 113.7228 114.5511 115.5607 116.0978 117.0225 118.3741 118.6744 119.5144 120.5189 121.5529 121.8804 123.6063 123.9436 124.0428 124.4849 126.2428 127.0502 127.4925 127.5107 127.9622 129.0427 129.1663 129.5653 129.8218 130.1607 131.0981 131.3273 131.8182 132.1262 132.1508 133.0617 133.1088 133.6133 133.6284 134.9420 135.5867 135.8952 136.0305 137.3144 137.8563 138.0346 138.1704 138.8987 139.4891 139.7016 139.8844 140.7464 141.1375 142.0230 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