Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O Se C F F F C C C C C C H H H H H 1 2 3 4 4 4 3 3 3 3 3 3 5 5 5 5 5 236.02950959999987 AuxInfo=1/0/N:10,9,11,8,12,7,3,4,5,6,1,2/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.3/rA:17nO1Se3CFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s3;s3;s2;s7;s8;s9;s10;s7s11;s8;s9;s10;s11;s12;/rC:.8173,1.9977,-.6593;.6473,.4056,-.9119;1.5673,-.426,.6658;2.8762,-.2484,.5238;1.1881,.106,1.8142;1.3199,-1.7356,.6948;-1.1062,-.0245,-.2396;-1.8213,.9756,.399;-3.1003,.6933,.8556;-3.6465,-.5688,.6709;-2.9221,-1.5569,.0189;-1.6449,-1.2859,-.4472;-1.3892,1.9601,.5281;-3.6717,1.4624,1.3576;-4.6444,-.7825,1.0301;-3.3518,-2.5381,-.1309;-1.0886,-2.0564,-.9672; 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 652 RIJ-COSX (HFX calculated with COS-X)) on IntName C7F3H5OSe_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 866 ENuc 1117.9835544112 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 6.213e-06 Time for diagonalization 0.211 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.169 sec Total time needed 0.383 sec 8 34 6 9 9 9 6 6 6 6 6 6 1 1 1 1 1 236.02950959999987 AuxInfo=1/0/N:10,9,11,8,12,7,3,4,5,6,1,2/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.3/rA:17nO1Se3CFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s3;s3;s2;s7;s8;s9;s10;s7s11;s8;s9;s10;s11;s12;/rC:.8173,1.9977,-.6593;.6473,.4056,-.9119;1.5673,-.426,.6658;2.8762,-.2484,.5238;1.1881,.106,1.8142;1.3199,-1.7356,.6948;-1.1062,-.0245,-.2396;-1.8213,.9756,.399;-3.1003,.6933,.8556;-3.6465,-.5688,.6709;-2.9221,-1.5569,.0189;-1.6449,-1.2859,-.4472;-1.3892,1.9601,.5281;-3.6717,1.4624,1.3576;-4.6444,-.7825,1.0301;-3.3518,-2.5381,-.1309;-1.0886,-2.0564,-.9672; 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 8 236.02950959999987 AuxInfo=1/0/N:10,9,11,8,12,7,3,4,5,6,1,2/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.3/rA:17nO1Se3CFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s3;s3;s2;s7;s8;s9;s10;s7s11;s8;s9;s10;s11;s12;/rC:.8173,1.9977,-.6593;.6473,.4056,-.9119;1.5673,-.426,.6658;2.8762,-.2484,.5238;1.1881,.106,1.8142;1.3199,-1.7356,.6948;-1.1062,-.0245,-.2396;-1.8213,.9756,.399;-3.1003,.6933,.8556;-3.6465,-.5688,.6709;-2.9221,-1.5569,.0189;-1.6449,-1.2859,-.4472;-1.3892,1.9601,.5281;-3.6717,1.4624,1.3576;-4.6444,-.7825,1.0301;-3.3518,-2.5381,-.1309;-1.0886,-2.0564,-.9672; -3043.83573725 1117.98355441 -4161.81929166 -6452.70835844 2290.88906678 -6084.65945348 3040.82371624 2.00099053 57.999989927205 57.999989927205 115.999979854410 -50.373166810950 -2.473478977611 -52.846645788561 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 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46.0309 46.1810 46.3457 46.7544 46.9169 47.0452 47.5654 48.2027 48.6710 48.7877 48.9905 49.2595 49.7369 49.7826 50.1789 50.4533 50.5616 50.6148 50.6862 50.9772 51.1743 51.4324 51.7291 51.8827 52.0364 52.1073 52.5368 52.8986 53.2266 53.3493 53.8822 54.0554 54.1263 54.3812 54.4270 54.9418 55.1662 55.7714 55.8345 56.1652 56.3384 56.5410 57.0009 57.2250 57.4056 57.6084 57.8091 57.9722 58.2527 58.5115 58.7772 58.9418 59.3273 59.6580 59.9558 60.3059 60.5468 60.8315 61.1439 61.4332 61.6033 61.8414 62.0817 62.6678 62.8167 62.9752 63.0987 63.4764 63.9259 64.0217 64.2231 64.7041 64.7859 65.0150 65.1258 66.0048 66.1303 66.3675 66.6965 67.2721 67.4041 67.5775 67.8535 68.4985 68.7085 68.9289 69.1167 69.3928 70.0480 70.3953 70.5214 70.7646 71.3177 71.6007 71.7078 71.8621 72.1539 72.2412 72.8232 73.2608 73.6483 73.7923 74.0404 74.3678 74.6075 74.6960 74.9393 75.1483 75.2869 75.5168 75.8013 76.3479 76.4733 76.8398 77.2113 77.4150 77.8236 78.0097 78.4571 78.5133 78.6014 79.0433 79.1716 79.5201 79.7228 79.7891 80.4179 80.6471 80.7164 81.1005 81.5485 81.9184 82.2557 82.8871 83.0189 83.9252 84.4034 84.6645 85.4129 85.9181 85.9793 86.7574 87.0093 87.4570 87.6968 87.8247 88.6621 88.8428 90.1478 90.2145 90.5784 91.0593 91.4160 91.6554 92.1603 93.3502 94.0078 94.2909 94.8096 95.0160 95.8933 96.8646 96.9325 97.2249 97.8938 98.1766 98.3638 98.6185 98.9192 99.6941 100.0526 100.3738 100.7218 101.1401 101.7661 101.9454 102.5836 102.9631 103.6573 103.7742 104.6467 105.0967 105.7333 106.2970 106.9481 108.5423 109.1270 109.5929 109.6332 110.9162 111.5045 111.5108 112.7679 114.2360 114.6702 114.8213 114.9009 115.7455 115.8245 116.1383 116.2383 116.7136 116.9929 117.4210 117.5006 118.0957 118.1254 118.8536 119.0539 119.3912 119.6384 119.8796 120.7085 121.3153 122.2566 122.9377 123.6312 124.8432 124.9865 125.8636 126.7653 127.1912 128.2034 128.4305 129.0822 130.0662 131.1944 131.6730 132.0627 132.1927 132.6770 133.5297 133.9069 134.7433 134.9372 135.4926 136.4012 136.5513 137.0638 138.4928 138.8707 139.1342 139.5504 139.8540 140.5919 141.5003 141.5989 142.0647 142.4850 142.7518 143.0227 143.2441 143.5844 143.8823 144.9705 145.0909 146.1554 146.4555 146.7553 147.3385 147.8502 148.4762 148.7109 148.9875 149.1333 149.3865 149.7950 150.0251 150.3990 150.8142 151.2795 151.9764 152.0773 152.2992 152.5499 152.7819 153.5272 154.2151 154.9521 155.3327 155.5899 155.6406 156.3154 156.5459 157.1385 157.5669 157.8119 158.5498 158.6932 159.3384 159.7044 160.4168 160.7070 161.0375 161.2542 161.4069 161.9514 162.2751 162.4930 162.9668 163.6226 163.8364 164.5026 164.6695 165.0681 165.9027 165.9897 166.1966 166.3882 167.4964 167.7812 168.1477 168.4329 168.6766 169.0632 169.1931 169.5438 169.9009 170.2543 170.4534 170.5577 170.9674 171.3082 171.7504 171.8217 171.9874 172.0843 172.2998 172.4013 172.6916 172.9841 173.3103 173.5795 174.1212 174.9890 175.0681 175.4839 175.7140 175.7844 175.9696 176.5013 176.6676 176.8026 177.0788 177.3701 177.6585 178.6010 179.1966 179.2723 179.9711 180.3143 180.7870 180.8784 181.8018 182.2802 182.7095 183.6547 183.8698 184.3222 184.7045 184.8127 184.9876 185.1076 185.4013 185.5660 185.7608 186.3487 186.5951 186.8215 187.1523 187.3740 187.8209 188.0012 188.6871 189.0576 189.3853 189.6606 190.1221 190.2232 190.5055 191.1143 192.3373 193.1497 193.6959 193.9343 194.5992 195.2083 195.9667 196.1761 197.0210 197.2494 197.6921 198.8059 199.1466 199.5517 200.1293 201.1700 201.5164 201.8589 202.3255 203.5044 203.7118 204.6221 205.2937 205.5713 205.9550 206.7719 206.8251 207.3719 207.6248 208.1968 208.6257 208.8767 209.3712 209.5050 209.9213 210.4467 210.6313 210.9244 211.4352 212.2224 213.7989 214.0935 214.9257 215.2182 215.6882 217.6452 217.7852 218.2027 219.4086 219.9482 221.1837 221.5342 222.3079 222.9121 223.4243 225.1923 226.4570 226.7625 226.9016 227.0390 227.6254 228.3749 228.6642 228.9170 228.9774 230.3263 231.2321 231.5285 231.8862 232.9034 233.1644 233.3685 233.4403 233.6996 234.6272 234.9100 235.0442 235.4063 236.6926 237.5104 237.9980 238.4457 238.4492 239.0143 239.4905 239.9527 240.7850 241.5046 242.0179 242.8887 243.6260 243.8657 244.5759 244.9721 245.4166 247.8595 248.8579 249.2539 249.3128 249.6329 250.4594 250.6361 250.7661 250.8227 250.9115 252.6687 253.0335 254.0896 254.3802 256.4915 259.3701 261.0297 261.9201 262.2911 263.4705 264.2128 264.8240 266.6719 267.2148 268.7955 269.7545 270.8413 271.8370 271.9723 274.0985 274.3298 274.9582 275.5695 279.0851 281.0946 281.5973 283.1499 283.5841 286.2219 288.5280 288.7969 290.2668 295.1247 299.6157 301.0366 301.8982 304.7107 309.2658 310.0934 313.3111 314.8854 317.4421 317.6744 317.7234 317.9934 318.0086 318.1344 318.1752 318.2046 318.2382 318.5741 318.7830 320.3882 323.2523 323.5735 324.8265 324.8764 325.6254 325.8487 326.6651 328.5156 328.6172 330.6184 334.1697 334.2309 336.0153 337.0897 338.7908 339.1544 339.2571 341.3742 342.8028 343.0016 345.1214 346.6009 347.9530 349.8941 350.6296 353.6446 353.8847 358.5624 366.4691 374.5774 381.7825 383.6535 390.8691 406.1548 406.5053 406.5282 406.7181 407.1317 408.0945 411.6107 412.8074 413.0459 414.1156 414.3044 418.9467 419.3761 419.7393 426.4314 434.0512 434.1922 434.6411 435.0319 435.3452 435.7315 441.6690 441.8205 443.1977 446.5903 447.1915 447.9520 451.4188 452.4168 453.6482 454.2018 456.7713 456.9814 465.1628 465.3516 467.0182 469.2952 469.8434 470.5216 707.0211 773.9650 780.0719 788.4015 791.9648 801.7480 805.4096 814.1030 851.1897 852.5740 853.1924 854.2313 854.7995 855.9912 860.4135 1324.2958 1505.0786 1505.2171 1518.4869 2254.0158 4037.1560 4039.8853 4051.1705 4054.3956 4063.3436 4066.9871 4076.3917 6932.0608 7637.9166 7822.1821 7822.3629 7838.7232 43735.4151 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O Se C F F F C C C C C C H H H H H -0.686778 0.686181 0.630686 -0.227598 -0.224161 -0.244349 -0.047375 -0.063932 -0.090870 -0.096013 -0.090443 -0.069218 0.138585 0.106620 0.099939 0.101120 0.077607 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O Se C F F F C C C C C C H H H H H -0.338613 0.890875 -1.414491 0.374354 0.396574 0.367207 -0.309864 0.049244 0.078589 0.082172 0.073767 0.025611 -0.050611 -0.055523 -0.054538 -0.056598 -0.058156 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O Se C F F F C C C C C C H H H H H 8.6868 33.3138 5.3693 9.2276 9.2242 9.2443 6.0474 6.0639 6.0909 6.0960 6.0904 6.0692 0.8614 0.8934 0.9001 0.8989 0.9224 8.0000 34.0000 6.0000 9.0000 9.0000 9.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6868 0.6862 0.6307 -0.2276 -0.2242 -0.2443 -0.0474 -0.0639 -0.0909 -0.0960 -0.0904 -0.0692 0.1386 0.1066 0.0999 0.1011 0.0776 1.7380 3.5074 4.0422 1.0557 1.0762 1.0382 3.6772 3.7195 3.7904 3.8541 3.8155 3.7463 0.9957 0.9839 0.9851 0.9844 1.0027 1.7380 3.5074 4.0422 1.0557 1.0762 1.0382 3.6772 3.7195 3.7904 3.8541 3.8155 3.7463 0.9957 0.9839 0.9851 0.9844 1.0027 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.6035 0.8863 0.9529 1.0307 1.0443 1.0101 1.3022 1.2793 1.3359 0.9529 1.3605 0.9809 1.3615 0.9788 1.3587 0.9767 0.9810 0 1 1 2 1 6 2 3 2 4 2 5 6 7 6 11 7 8 7 12 8 9 8 13 9 10 9 14 10 11 10 15 11 16 -3045.205769231 -0.015499311 -3045.221268542494 -24.90732 23.55222 -1.35510 -4.23718 2.98464 -1.25254 8.26643 -8.41989 -0.15347 1.85167 4.70657