Orca 5.0.4 RELEASE 1 2 3 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 C F C H H H H 1 2 1 3 3 3 3 43.0198032 AuxInfo=1/0/N:3,1,2/CRV:2.3/rA:7nC3FCHHHH/rB:s1;s1;s1;s3;s3;s3;/rC:.1588,.4207,.0642;.9199,-.5682,-.05;-1.258,.2822,-.0009;.6774,1.3696,.2119;-1.6798,.7299,.9144;-1.6255,.9674,-.7831;-1.6135,-.733,-.1544; 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 191 RIJ-COSX (HFX calculated with COS-X)) on IntName C2FH4_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 24 Dim 291 ENuc 74.8756417852 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 9.224e-05 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.019 sec 6 9 6 1 1 1 1 43.0198032 AuxInfo=1/0/N:3,1,2/CRV:2.3/rA:7nC3FCHHHH/rB:s1;s1;s1;s3;s3;s3;/rC:.1588,.4207,.0642;.9199,-.5682,-.05;-1.258,.2822,-.0009;.6774,1.3696,.2119;-1.6798,.7299,.9144;-1.6255,.9674,-.7831;-1.6135,-.733,-.1544; 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 43.0198032 AuxInfo=1/0/N:3,1,2/CRV:2.3/rA:7nC3FCHHHH/rB:s1;s1;s1;s3;s3;s3;/rC:.1588,.4207,.0642;.9199,-.5682,-.05;-1.258,.2822,-.0009;.6774,1.3696,.2119;-1.6798,.7299,.9144;-1.6255,.9674,-.7831;-1.6135,-.733,-.1544; -177.71641106 74.87564179 -252.59205285 -384.57362054 131.98156769 -355.01964734 177.30323627 2.00233033 11.999994311095 11.999994311095 23.999988622190 -6.702596125455 -0.442495837567 -7.145091963022 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -708.3234 -307.5574 -301.8266 -49.9764 -33.8213 -29.4589 -27.0086 -25.3221 -24.8253 -21.2923 -20.8416 -20.8133 -7.4916 -3.2161 -2.3656 -1.9627 -1.6818 -1.0664 -0.4959 -0.2863 0.6099 0.7569 1.6283 2.4866 3.6203 5.0078 5.0102 5.2404 5.8068 6.4409 6.9176 7.0028 7.8179 8.8151 10.2094 10.6139 11.3028 12.9334 13.3999 13.9973 14.6372 15.2181 15.4774 16.0487 16.0610 16.4145 17.4653 17.7352 18.5389 19.7021 19.9108 20.0615 22.6146 22.7469 24.1642 24.6594 25.0304 25.4758 26.7202 27.8568 28.5010 28.6082 29.5480 32.7490 33.6733 34.7403 38.2250 39.5070 41.2696 41.3611 41.7673 41.8870 43.7372 43.8991 44.6215 44.9726 46.5977 47.1311 47.6394 48.6490 49.0750 49.1082 50.0057 50.4708 50.8060 51.2302 53.4064 53.7616 54.8382 55.2895 55.7389 56.2667 56.6753 57.5628 59.5427 59.7770 60.4296 61.9684 63.4257 63.7546 64.8755 66.1745 66.4616 66.7941 68.0271 69.2773 70.6738 71.6138 71.8337 72.7855 75.0364 76.0975 76.1068 77.4554 77.9262 78.8943 80.2771 80.7462 81.7567 82.1257 83.4044 85.7660 87.6415 88.6941 89.4957 90.3229 92.0522 93.2598 94.9219 95.9142 99.4162 99.7929 101.5243 102.9037 103.6068 106.3497 110.0663 111.8419 114.9250 115.1161 116.7892 119.9167 123.9803 124.2505 129.2987 131.6850 134.2182 134.5655 138.1983 138.3186 140.3821 141.4171 142.7195 143.8547 144.3735 146.1534 148.1936 150.1090 151.1059 151.2069 151.6281 153.5252 153.7288 155.1304 155.8585 156.5170 157.7937 158.0409 158.9143 159.1579 160.4040 161.8264 161.9396 162.3807 163.2670 163.5102 164.5742 164.8773 165.8636 166.9225 167.7229 169.0136 169.7856 170.7695 171.3514 171.7861 173.7660 174.6480 176.3485 177.9345 178.6524 179.6239 182.0484 182.1058 184.2176 185.0061 186.3812 187.7138 190.6620 191.6780 193.3924 196.1428 196.4628 198.2983 198.5809 200.2296 201.3775 201.6618 202.9287 204.2417 205.4505 205.7026 206.0022 207.0344 210.0050 210.5630 211.6969 212.1636 212.3075 214.2469 215.2064 215.7663 218.5292 218.9135 220.2701 221.1197 223.1005 224.2916 224.7622 225.8812 226.8973 227.4271 227.7109 229.8489 231.1015 232.7289 232.9688 234.5817 239.5782 241.6905 241.7714 244.6186 245.5049 249.6656 249.6936 260.6502 262.0583 264.2318 264.5366 265.5139 266.7009 267.2629 270.3320 272.6037 272.7177 275.4757 276.6295 286.0365 286.0403 310.6008 310.6750 313.6789 314.4433 319.6886 319.8127 323.9278 326.2297 332.6462 335.5924 343.2617 349.8344 361.8495 399.9090 400.6973 409.7726 409.9365 412.8018 429.4095 435.2745 435.4085 437.1998 444.1487 451.2265 457.5537 468.7634 780.3181 799.0313 1502.7743 4041.4929 4061.8339 7821.4883 1.0000000 0 1 2 3 4 5 6 C F C H H H H 0.409574 -0.041408 -0.104677 0.235500 0.167128 0.168227 0.165656 0 1 2 3 4 5 6 C F C H H H H 0.029396 0.637918 0.323022 -0.007400 0.015489 0.015580 -0.014005 0 1 2 3 4 5 6 C F C H H H H 5.5904 9.0414 6.1047 0.7645 0.8329 0.8318 0.8343 6.0000 9.0000 6.0000 1.0000 1.0000 1.0000 1.0000 0.4096 -0.0414 -0.1047 0.2355 0.1671 0.1682 0.1657 3.5380 1.3685 3.8228 0.9347 0.9822 0.9816 0.9786 3.5380 1.3685 3.8228 0.9347 0.9822 0.9816 0.9786 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.3341 1.1166 0.9234 0.8831 0.8825 0.9359 0 1 0 2 0 3 2 4 2 5 2 6 -178.011791193 -0.001687896 -178.013479089155 -4.83156 4.08856 -0.74300 2.71609 -1.64210 1.07399 0.22350 -0.09709 0.12641 1.31205 3.33497