Orca 5.0.4 RELEASE 1 2 3 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 F C F F C H H H 1 2 1 1 2 3 3 3 81.0166096 AuxInfo=1/0/N:5,2,1,3,4/E:(3,4,5)/rA:8nFCFFCHHH/rB:s1;s2;s2;s2;s5;s5;s5;/rC:-.5463,-.2284,1.179;.055,-.0027,.0045;-.4262,-.9037,-.8626;-.3493,1.2025,-.4175;1.5505,-.0827,.1183;1.9194,.6608,.8225;1.8508,-1.0689,.4677;2.0136,.0978,-.85; 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 278 RIJ-COSX (HFX calculated with COS-X)) on IntName C2F3H3_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 42 Dim 375 ENuc 202.0798684438 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 1.071e-04 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.034 sec 9 6 9 9 6 1 1 1 81.0166096 AuxInfo=1/0/N:5,2,1,3,4/E:(3,4,5)/rA:8nFCFFCHHH/rB:s1;s2;s2;s2;s5;s5;s5;/rC:-.5463,-.2284,1.179;.055,-.0027,.0045;-.4262,-.9037,-.8626;-.3493,1.2025,-.4175;1.5505,-.0827,.1183;1.9194,.6608,.8225;1.8508,-1.0689,.4677;2.0136,.0978,-.85; 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 81.0166096 AuxInfo=1/0/N:5,2,1,3,4/E:(3,4,5)/rA:8nFCFFCHHH/rB:s1;s2;s2;s2;s5;s5;s5;/rC:-.5463,-.2284,1.179;.055,-.0027,.0045;-.4262,-.9037,-.8626;-.3493,1.2025,-.4175;1.5505,-.0827,.1183;1.9194,.6608,.8225;1.8508,-1.0689,.4677;2.0136,.0978,-.85; -376.86401003 202.07986844 -578.94387848 -923.76890479 344.82502631 -752.96838643 376.10437640 2.00201974 21.000013911630 21.000013911630 42.000027823259 -12.975406561636 -0.824226299708 -13.799632861344 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 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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 -699.6489 -699.6458 -699.6422 -301.8521 -295.3599 -42.7770 -40.1948 -40.1867 -26.2926 -22.6600 -20.0942 -20.0925 -18.9583 -16.9120 -16.9103 -15.8069 -15.8037 -15.1797 -14.3196 -14.3166 -13.7033 1.9417 3.3816 3.3823 3.5016 4.8239 5.0282 5.0306 5.5043 5.5062 8.4161 8.4253 8.5961 9.9174 9.9192 10.7414 10.8458 10.8510 11.0366 11.2826 12.9493 13.1694 13.1758 14.1960 14.2372 16.4706 16.4740 17.3871 17.3974 17.7447 19.6866 19.6910 19.8145 20.5163 21.6390 21.6510 22.7193 24.0103 24.2216 24.2253 24.8205 24.8293 25.6967 25.7067 26.4534 29.1911 29.9908 29.9950 32.1951 32.1986 32.3575 34.4900 34.5080 34.9923 35.5361 35.5584 37.3668 40.7821 40.7852 41.5411 44.2986 44.3058 48.4998 48.5024 48.5861 49.1803 49.1866 50.5849 51.0591 51.1356 51.1458 51.2782 51.2807 51.5593 54.5935 55.1662 55.4729 55.4761 56.0553 56.3405 56.3560 57.6202 57.7003 57.7224 58.4372 58.9603 58.9775 59.3930 59.4006 60.8663 60.9186 62.4849 62.5049 63.8178 65.1254 65.1291 65.8179 67.2502 67.2587 70.5767 71.4326 71.4361 74.6547 75.5069 75.8905 75.9001 76.9080 76.9105 79.2583 79.2933 79.3093 81.0310 82.1588 82.9440 82.9786 83.3326 84.9138 84.9208 86.4746 87.5572 87.5919 89.1146 89.1200 91.0746 96.6773 96.7173 96.8365 97.2822 99.1974 99.2089 100.4857 102.9741 103.0092 105.0557 109.3549 109.3697 115.3734 115.3923 116.6499 118.1786 118.1828 119.4364 119.8398 120.0406 120.0649 121.4790 121.5053 122.0634 122.0715 126.4740 126.8292 126.8424 133.8788 135.8590 135.8808 136.6616 138.4475 140.3975 142.6512 142.6658 144.6687 145.8193 145.8265 146.9050 146.9149 149.0713 151.4307 153.5737 153.5911 156.5402 156.5564 156.9027 156.9085 158.4610 158.6776 158.6840 159.7159 161.2120 161.2203 161.6189 163.0170 163.5541 163.5665 164.4482 164.7026 164.7176 165.2145 166.9308 167.7114 167.7397 169.3942 169.4094 170.7262 170.7827 172.3819 172.4112 172.7149 173.2808 176.4641 176.4899 177.1578 177.6657 177.6782 178.6527 183.0320 183.0580 183.2527 183.2831 183.4768 185.0223 185.8507 185.8727 187.9169 188.4932 188.5009 191.1308 191.1833 192.0056 195.0351 195.6985 195.7202 196.3626 200.3578 201.5616 201.5863 201.6175 204.1820 204.1930 206.2189 206.2295 208.5411 208.5676 209.2479 209.2566 210.0309 213.6220 213.8272 213.8298 216.1619 216.5786 216.6335 217.7305 219.6109 219.6128 222.8273 222.8398 225.9210 232.7527 232.7807 232.7939 233.8184 235.2344 235.2394 235.4201 237.3874 239.6552 239.7319 247.1177 248.7847 249.1027 249.1337 250.5836 250.6093 257.0951 260.5712 260.6987 262.3410 270.5109 270.5196 274.1315 274.1560 276.3754 280.2131 287.6061 287.6164 293.2380 318.0529 318.6119 318.6137 318.7341 318.7933 318.7964 318.8625 318.9192 318.9217 320.2901 320.2920 321.3154 323.0125 324.1904 325.3295 325.3456 327.6969 327.7221 329.3303 329.3345 336.1058 336.1111 337.5690 339.6038 339.6151 343.0633 343.1027 344.9907 350.9159 368.4544 406.7918 407.5411 407.5422 408.3598 408.3663 408.8699 412.5932 413.2111 413.2196 414.0950 414.1073 420.1752 421.4474 421.4712 429.6132 434.6150 434.9298 434.9616 437.5277 437.5377 437.6826 442.6803 442.6842 443.3874 447.4050 447.4081 449.1737 453.8564 453.8770 454.1966 454.4845 458.0881 458.0954 466.1428 466.1477 466.3421 468.8657 468.9362 470.4406 785.5320 805.6031 1504.8896 1504.9282 1519.6585 4046.0754 4068.5457 7821.6571 7821.7060 7840.0752 0.0000000 0 1 2 3 4 5 6 7 F C F F C H H H -0.277928 0.728896 -0.278584 -0.278436 -0.190301 0.098929 0.098684 0.098740 0 1 2 3 4 5 6 7 F C F F C H H H 0.378767 -1.224302 0.376954 0.377603 0.237846 -0.048980 -0.048907 -0.048981 0 1 2 3 4 5 6 7 F C F F C H H H 9.2779 5.2711 9.2786 9.2784 6.1903 0.9011 0.9013 0.9013 9.0000 6.0000 9.0000 9.0000 6.0000 1.0000 1.0000 1.0000 -0.2779 0.7289 -0.2786 -0.2784 -0.1903 0.0989 0.0987 0.0987 1.0205 4.1202 1.0199 1.0204 3.8565 0.9998 1.0000 0.9995 1.0205 4.1202 1.0199 1.0204 3.8565 0.9998 1.0000 0.9995 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0229 1.0222 1.0228 0.9945 0.9623 0.9625 0.9619 0 1 1 2 1 3 1 4 4 5 4 6 4 7 -377.433393936 -0.002223726 -377.435617661881 6.65083 -5.67629 0.97454 -0.35626 0.30451 -0.05175 0.50664 -0.43067 0.07597 0.97886 2.48807