Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 F Se F F C H H H 1 2 1 1 3 4 4 4 147.96590959999997 AuxInfo=1/0/N:5,1,3,4,2/E:(2,3,4)/rA:8nFSeFFCHHH/rB:s1;s2;s2;s2;s5;s5;s5;/rC:.2923,1.7661,.1175;.0961,.0264,-.2896;.8982,-.2743,1.1937;-.1549,-1.7522,-.3381;-1.7471,.1852,.2681;-1.7811,.0622,1.3514;-2.12,1.1708,.0032;-2.3313,-.5992,-.205; 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 287 RIJ-COSX (HFX calculated with COS-X)) on IntName CF3H3Se_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 407 ENuc 456.2151774309 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 1.205e-04 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.050 sec 9 34 9 9 6 1 1 1 147.96590959999997 AuxInfo=1/0/N:5,1,3,4,2/E:(2,3,4)/rA:8nFSeFFCHHH/rB:s1;s2;s2;s2;s5;s5;s5;/rC:.2923,1.7661,.1175;.0961,.0264,-.2896;.8982,-.2743,1.1937;-.1549,-1.7522,-.3381;-1.7471,.1852,.2681;-1.7811,.0622,1.3514;-2.12,1.1708,.0032;-2.3313,-.5992,-.205; 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 8 147.96590959999997 AuxInfo=1/0/N:5,1,3,4,2/E:(2,3,4)/rA:8nFSeFFCHHH/rB:s1;s2;s2;s2;s5;s5;s5;/rC:.2923,1.7661,.1175;.0961,.0264,-.2896;.8982,-.2743,1.1937;-.1549,-1.7522,-.3381;-1.7471,.1852,.2681;-1.7811,.0622,1.3514;-2.12,1.1708,.0032;-2.3313,-.5992,-.205; -2739.61221854 456.21517743 -3195.82739597 -4722.18030119 1526.35290522 -5476.90269287 2737.29047434 2.00084819 35.000010734659 35.000010734659 70.000021469317 -37.910028923836 -1.606630979709 -39.516659903545 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12472.6295 -1627.7323 -1458.3661 -1458.3211 -1458.2766 -699.6050 -697.8588 -697.8416 -296.2579 -235.5297 -176.0273 -175.9953 -175.8090 -70.8927 -70.7725 -70.5634 -70.5515 -70.4926 -40.3586 -38.2052 -38.0811 -26.3469 -22.8614 -18.2157 -17.7831 -17.3406 -16.5380 -15.7747 -15.3488 -15.1399 -14.5474 -14.4011 -14.1276 -13.1937 -11.3021 0.2647 1.7590 2.4118 2.9682 3.3054 3.3705 4.6831 5.1145 5.1601 5.5431 6.3987 7.3743 8.7307 9.2545 9.7853 10.0408 10.6574 10.7399 10.9483 11.1393 12.0793 12.4839 13.4977 13.7386 14.2287 14.6935 14.8463 15.5073 16.0822 17.1300 17.2797 17.8475 18.9773 19.3595 20.5596 20.8132 20.8607 21.5285 23.1404 23.3378 25.4051 25.6218 25.8045 26.0945 26.3124 26.8632 27.0927 28.4704 29.4880 29.7487 30.8107 31.4366 31.8568 32.3490 33.3398 34.6624 35.7821 35.8523 37.1604 37.4644 38.1098 39.1383 39.1848 40.4329 40.8342 41.3586 42.4276 42.7139 44.3634 45.2763 45.7832 45.9602 46.2573 48.6656 48.8437 49.3384 50.1508 50.4932 50.9195 51.3110 51.5230 51.6052 51.9448 52.1875 52.7845 52.8281 52.8893 54.5677 54.6477 54.8222 56.2075 56.6842 57.6535 58.0373 59.3059 60.0020 60.5704 60.6771 61.8170 62.0388 62.5298 64.5750 64.8165 65.3900 66.2005 66.5276 68.3065 68.6852 69.4807 69.6765 70.3775 70.8292 71.9251 72.3697 72.9364 73.5338 76.0930 76.3878 78.5173 78.6913 78.9692 80.3018 80.3643 81.3700 82.0224 82.5903 83.3705 83.7290 86.3799 86.7332 86.9930 87.2620 87.6084 89.0875 89.1516 90.2158 90.8157 93.0079 93.8049 94.1023 95.7713 96.6335 100.9943 101.6484 103.8481 106.3661 107.5838 108.3665 108.4519 109.6805 113.7144 114.5633 115.4889 117.1239 117.3364 119.0306 119.6772 119.7332 120.3419 121.1059 121.3071 121.8462 122.8724 123.1724 123.6221 124.1495 124.1655 125.0700 125.8933 127.7330 128.2972 129.6839 131.4123 132.4318 138.2106 138.5679 139.9705 142.3846 143.0252 144.7435 145.6843 147.1238 147.2720 147.4371 147.6301 148.9644 149.3424 150.2922 150.9083 153.4830 155.5196 156.2132 157.4801 157.9385 158.0654 159.2542 159.8207 160.8714 161.3276 161.9170 163.1241 163.5193 163.9274 164.6265 164.9314 167.0858 167.8904 169.5677 169.9006 170.2685 170.3844 173.0123 174.7329 177.0622 177.5321 177.6957 179.4813 182.1630 182.3613 182.7645 182.7935 183.0387 184.8732 184.9026 185.1657 186.1772 188.6263 189.4934 190.1081 193.0524 197.1677 197.2218 199.7969 202.7035 204.1999 205.8934 205.9863 206.5101 207.1895 208.3169 209.2725 211.6316 213.5686 214.2583 214.4526 215.3874 215.6726 217.8130 218.3478 226.0552 228.8495 230.4920 230.5344 231.5556 231.5811 232.4964 232.6014 232.8812 235.6699 236.6096 239.4980 240.0477 240.6802 241.9444 244.8098 245.1629 245.7180 248.3426 249.1724 249.9419 252.4179 253.5682 270.3530 270.8124 271.9166 272.1858 273.6987 278.4885 284.5802 285.4227 293.0996 318.3511 318.4081 318.4555 318.6811 318.8559 318.9798 319.5703 319.7848 319.8292 319.9077 319.9391 320.1555 320.2462 320.2499 320.2545 320.3510 320.3873 320.4593 320.8915 321.1493 321.3660 321.5524 323.2636 323.3034 324.1054 325.1109 325.9705 326.0503 326.9352 361.1935 371.5404 374.5750 377.5395 406.7449 406.9111 407.2434 408.1710 408.3593 408.4053 408.6870 408.8594 409.8843 410.2600 410.5677 411.1831 412.7235 413.4667 414.8568 416.1290 416.4851 417.1997 418.3081 418.7985 418.9251 431.7502 435.9888 438.0159 441.5906 443.7376 443.7758 444.1081 444.4879 445.8176 450.6603 451.2164 451.9969 452.1127 452.7319 453.8294 460.9566 462.3012 463.6182 700.1859 800.9690 848.9606 850.3552 850.4483 850.8377 853.0231 856.6526 856.7565 1494.5731 1495.7069 1497.6191 2247.2060 4064.0251 7631.3090 7808.4979 7810.1860 7812.3631 43724.5458 0.0000000 0 1 2 3 4 5 6 7 F Se F F C H H H -0.517108 1.303570 -0.395659 -0.517581 -0.242900 0.128108 0.120339 0.121230 0 1 2 3 4 5 6 7 F Se F F C H H H -0.212450 0.628115 -0.047143 -0.212114 0.095882 -0.076662 -0.087717 -0.087912 0 1 2 3 4 5 6 7 F Se F F C H H H 9.5171 32.6964 9.3957 9.5176 6.2429 0.8719 0.8797 0.8788 9.0000 34.0000 9.0000 9.0000 6.0000 1.0000 1.0000 1.0000 -0.5171 1.3036 -0.3957 -0.5176 -0.2429 0.1281 0.1203 0.1212 0.7224 3.2970 0.8937 0.7210 3.8354 0.9899 0.9992 0.9988 0.7224 3.2970 0.8937 0.7210 3.8354 0.9899 0.9992 0.9988 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6920 0.8693 0.6916 0.9766 0.9403 0.9517 0.9514 0 1 1 2 1 3 1 4 4 5 4 6 4 7 -2740.390149336 -0.004362181 -2740.394511517439 -7.79574 6.72700 -1.06874 0.56420 -0.37366 0.19055 3.15591 -3.56001 -0.40410 1.15837 2.94433