Orca 5.0.4 RELEASE 1 2 3 4 20s14p4d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 9s6p4d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 P C F F P H H H H 1 2 3 3 1 4 4 4 4 111.95502839999999 AuxInfo=1/0/N:2,3,4,1,5/E:(2,3)(4,5)/rA:9nPCFFPHHHH/rB:s1;s2;s2;s2;s1;s1;s5;s5;/rC:1.5967,-.6247,.4008;-.0039,.2773,.0176;.2795,1.1533,-.9868;-.3083,1.0118,1.125;-1.5803,-.6117,-.4797;1.5749,-1.4589,-.7406;1.0171,-1.6097,1.2328;-.9751,-1.4669,-1.4287;-1.533,-1.581,.5482; 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 293 RIJ-COSX (HFX calculated with COS-X)) on IntName CF2H4P2_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 58 Dim 431 ENuc 307.9746920027 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 1.521e-04 Time for diagonalization 0.041 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.072 sec 15 6 9 9 15 1 1 1 1 111.95502839999999 AuxInfo=1/0/N:2,3,4,1,5/E:(2,3)(4,5)/rA:9nPCFFPHHHH/rB:s1;s2;s2;s2;s1;s1;s5;s5;/rC:1.5967,-.6247,.4008;-.0039,.2773,.0176;.2795,1.1533,-.9868;-.3083,1.0118,1.125;-1.5803,-.6117,-.4797;1.5749,-1.4589,-.7406;1.0171,-1.6097,1.2328;-.9751,-1.4669,-1.4287;-1.533,-1.581,.5482; 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 8 111.95502839999999 AuxInfo=1/0/N:2,3,4,1,5/E:(2,3)(4,5)/rA:9nPCFFPHHHH/rB:s1;s2;s2;s2;s1;s1;s5;s5;/rC:1.5967,-.6247,.4008;-.0039,.2773,.0176;.2795,1.1533,-.9868;-.3083,1.0118,1.125;-1.5803,-.6117,-.4797;1.5749,-1.4589,-.7406;1.0171,-1.6097,1.2328;-.9751,-1.4669,-1.4287;-1.533,-1.581,.5482; -921.88465608 307.97469200 -1229.85934808 -1889.81348327 659.95413519 -1842.80391130 920.91925522 2.00104830 28.999973270337 28.999973270337 57.999946540673 -22.359318307000 -1.200224768208 -23.559543075208 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2145.8034 -2145.8022 -699.3927 -699.3861 -299.7368 -194.4439 -194.4427 -139.9403 -139.9391 -139.9318 -139.9306 -139.9281 -139.9268 -41.3459 -39.7368 -24.6681 -21.8828 -20.7613 -18.8590 -17.8118 -17.5572 -16.2214 -15.3399 -13.5942 -13.5677 -13.0330 -11.7554 -10.7640 -8.9081 1.0490 1.7304 1.8479 2.3268 2.8964 2.9044 3.8201 4.1709 4.3704 4.7965 5.0087 5.1821 5.6524 6.1678 6.4668 7.5917 7.5939 8.3011 8.3569 8.8377 8.8786 9.1603 9.4918 9.8510 9.8557 9.8618 10.7523 11.7972 12.0412 12.7552 13.1298 13.4191 13.5927 14.9331 15.3452 15.6002 15.6503 16.2522 16.8918 17.3871 18.1425 19.5168 19.8091 20.1872 20.2327 20.2396 21.0035 21.5017 21.8285 22.6853 23.1325 23.3178 23.9339 24.1946 24.2693 24.4486 25.3423 25.3843 25.5218 25.9019 26.4283 26.7410 27.4902 28.0492 28.0595 28.8794 28.9872 30.1091 30.2785 30.3698 30.8281 30.9419 30.9652 31.8540 31.9225 32.0907 32.9035 33.0038 34.7370 34.8151 35.1267 36.7152 37.2823 37.3977 38.9010 38.9562 39.8464 39.9899 40.1904 40.4912 40.9716 42.4298 42.8393 43.7151 44.2292 44.5619 47.1031 48.3936 49.4224 50.5588 50.5696 50.5854 51.7949 51.9311 52.6096 53.4837 54.5289 54.5415 54.8481 54.9606 55.6638 57.4370 57.4920 57.7307 57.9790 58.0405 58.5285 59.1964 59.3650 60.0579 60.5737 61.5490 62.2446 62.6739 62.8716 62.9790 63.2239 64.1933 64.9172 65.0252 65.8681 66.2120 67.6290 68.1959 68.3428 69.2702 69.9445 69.9674 71.1725 71.2577 71.6841 72.0318 72.1285 73.1227 73.2001 73.9176 74.5713 75.0064 75.1883 75.4091 75.9714 76.3775 76.4795 77.7690 78.5617 78.8803 78.9698 79.4859 79.7319 80.0572 80.3811 80.6657 82.0001 82.3643 83.4474 83.5377 84.0936 84.5374 85.1796 85.9610 86.3565 87.0300 87.0693 87.3884 88.1496 88.3157 88.9807 90.4172 91.0370 91.9701 91.9731 93.4919 94.4114 94.5427 95.2272 95.7926 95.9874 96.9946 97.0880 98.6953 98.9311 100.0581 103.3050 103.4108 103.5877 103.6742 105.2278 107.0058 107.1268 107.1741 109.0469 109.8589 110.4945 112.7848 115.5456 116.6221 117.0509 118.1478 118.4110 118.5883 119.7892 121.9254 122.5335 123.4173 123.5643 125.0058 129.7843 131.4640 134.0030 134.0557 135.5078 136.1803 136.4821 140.6007 142.4389 146.8337 146.8438 154.0755 154.3121 155.0082 156.7086 158.4320 159.2582 160.3303 161.0988 161.5206 161.5651 161.8533 162.3899 162.7997 162.8405 163.5608 164.4270 165.0404 165.1496 165.5110 167.0209 168.2952 169.5339 170.4598 170.4880 170.5385 170.6459 171.8428 173.2843 173.5525 173.8006 174.1921 174.5519 176.4031 176.7142 178.3551 178.4875 178.7811 179.0570 179.6186 180.2763 182.0468 182.5324 182.9954 183.4096 183.5113 184.0136 184.1156 184.6301 184.8376 187.7105 187.9456 188.5518 189.4837 189.8907 190.1159 190.7448 190.8524 193.4117 193.5864 194.5790 195.5824 199.5720 200.4303 203.5630 203.6958 203.7056 205.3367 205.9106 211.2119 212.0506 212.1197 212.7195 214.9427 215.6029 216.7032 217.9323 218.1113 218.9384 220.9564 221.4275 222.2270 222.6173 223.5205 223.7515 224.2677 224.7416 226.3570 228.1483 228.3665 229.3421 229.8219 230.4039 230.4373 230.7125 238.4375 238.6988 238.9130 242.0202 242.2170 243.0827 245.0926 246.5337 247.1631 249.1328 249.2075 250.2050 250.5924 254.2360 255.3857 272.6906 273.0286 280.6714 281.0999 318.8820 318.8899 319.0133 319.0372 319.0500 319.0973 319.7608 320.2445 323.2550 324.8358 327.4393 327.8040 334.9106 335.1679 336.1318 337.4003 341.5315 343.9291 407.3492 407.5594 408.0156 408.1859 412.6055 412.8726 416.7461 416.8184 417.9019 423.6082 432.1148 433.1328 433.9587 434.1664 442.5778 445.3378 446.6410 446.6561 452.7147 452.9641 456.0982 457.1219 463.6626 464.5273 468.0343 468.7552 505.7739 511.4290 511.9069 513.9082 514.8905 519.1219 574.6143 580.4243 781.9090 1505.7951 1513.3064 1952.2180 1957.6985 4042.9497 7822.7693 7832.0257 10463.0955 10472.2415 0.0000000 0 1 2 3 4 5 6 7 8 P C F F P H H H H 0.100050 0.341136 -0.273652 -0.274119 0.100172 0.001664 0.001555 0.001565 0.001627 0 1 2 3 4 5 6 7 8 P C F F P H H H H 0.578977 -1.189910 0.319111 0.317909 0.579154 -0.151161 -0.151443 -0.151385 -0.151252 0 1 2 3 4 5 6 7 8 P C F F P H H H H 14.8999 5.6589 9.2737 9.2741 14.8998 0.9983 0.9984 0.9984 0.9984 15.0000 6.0000 9.0000 9.0000 15.0000 1.0000 1.0000 1.0000 1.0000 0.1001 0.3411 -0.2737 -0.2741 0.1002 0.0017 0.0016 0.0016 0.0016 2.9625 3.8335 0.9812 0.9803 2.9629 1.0012 1.0013 1.0013 1.0014 2.9625 3.8335 0.9812 0.9803 2.9629 1.0012 1.0013 1.0013 1.0014 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9603 0.9822 0.9823 0.9350 0.9342 0.9605 0.9823 0.9824 0 1 0 5 0 6 1 2 1 3 1 4 4 7 4 8 -922.403638911 -0.006553993 -922.410192904262 0.09076 -0.07649 0.01427 -6.63954 5.53530 -1.10423 -0.42187 0.35035 -0.07152 1.10664 2.81285