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 N Se F F N C C C C H H H H H H 1 2 3 3 1 4 4 4 4 5 5 5 5 5 5 193.01300639999994 AuxInfo=1/0/N:7,8,6,9,3,4,1,5,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15nNSeFFNC3C3C3C3HHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s5s8;s1;s1;s6;s7;s8;s9;/rC:-1.713,-1.1146,.4169;-.8904,.3828,-.1217;-.9135,-.3698,-1.7617;-.8339,.8394,1.6266;.8724,-.0794,.0226;1.8077,.6541,.723;3.0167,.0562,.5421;2.815,-1.081,-.2868;1.4919,-1.1362,-.6029;-2.1378,-1.036,1.3303;-2.3052,-1.5351,-.2846;1.5408,1.5243,1.2961;3.9485,.3911,.9676;3.5627,-1.7865,-.6104;.9469,-1.8453,-1.1989; 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 516 RIJ-COSX (HFX calculated with COS-X)) on IntName C4F2H6N2Se_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 96 Dim 725 ENuc 829.0562527492 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 1.469e-05 Time for diagonalization 0.143 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.107 sec Total time needed 0.253 sec 7 34 9 9 7 6 6 6 6 1 1 1 1 1 1 193.01300639999994 AuxInfo=1/0/N:7,8,6,9,3,4,1,5,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15nNSeFFNC3C3C3C3HHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s5s8;s1;s1;s6;s7;s8;s9;/rC:-1.713,-1.1146,.4169;-.8904,.3828,-.1217;-.9135,-.3698,-1.7617;-.8339,.8394,1.6266;.8724,-.0794,.0226;1.8077,.6541,.723;3.0167,.0562,.5421;2.8149,-1.081,-.2868;1.4919,-1.1362,-.6029;-2.1378,-1.036,1.3303;-2.3052,-1.5351,-.2846;1.5408,1.5243,1.2961;3.9485,.3911,.9676;3.5627,-1.7865,-.6104;.9469,-1.8453,-1.1989; 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 8 193.01300639999994 AuxInfo=1/0/N:7,8,6,9,3,4,1,5,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3/rA:15nNSeFFNC3C3C3C3HHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s5s8;s1;s1;s6;s7;s8;s9;/rC:-1.713,-1.1146,.4169;-.8904,.3828,-.1217;-.9135,-.3698,-1.7617;-.8339,.8394,1.6266;.8724,-.0794,.0226;1.8077,.6541,.723;3.0167,.0562,.5421;2.815,-1.081,-.2868;1.4919,-1.1362,-.6029;-2.1378,-1.036,1.3303;-2.3052,-1.5351,-.2846;1.5408,1.5243,1.2961;3.9485,.3911,.9676;3.5627,-1.7865,-.6104;.9469,-1.8453,-1.1989; -2864.91368674 829.05625275 -3693.96993949 -5629.53952697 1935.56958748 -5727.12077891 2862.20709217 2.00094563 48.000023182669 48.000023182669 96.000046365339 -44.070860521854 -2.077943899364 -46.148804421218 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 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610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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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 -12472.3964 -1627.5052 -1458.1401 -1458.0815 -1458.0633 -697.8517 -697.7812 -412.3485 -411.7422 -295.4351 -295.3916 -294.3200 -294.2956 -235.3152 -175.8335 -175.7377 -175.6265 -70.6548 -70.5255 -70.3999 -70.3471 -70.2890 -38.4942 -38.1881 -32.4368 -30.1437 -26.3809 -24.3821 -23.3300 -19.3559 -18.8036 -18.4105 -18.3291 -17.0801 -16.7613 -15.4183 -15.1926 -14.6722 -14.5542 -14.1751 -14.0112 -13.7516 -13.4888 -13.0647 -12.3450 -10.6083 -8.8770 -7.6675 0.9994 1.9518 2.3045 2.4446 2.7094 2.7747 3.0823 3.1471 3.4345 4.0375 4.1711 4.5964 4.9635 5.2557 5.6509 5.7688 6.0231 6.3529 6.5968 7.0692 7.2707 7.3945 7.8114 8.3334 8.7121 8.8618 9.2242 9.6042 9.7177 10.1259 10.4330 10.6178 10.8419 11.0308 11.1404 11.2614 11.4792 11.7941 11.9433 12.1120 12.3184 12.5710 12.8384 13.2227 13.6358 14.2850 14.4991 14.7373 14.9939 15.3564 15.6258 16.0873 16.4496 16.5053 16.7365 17.2254 17.5189 17.6026 18.1019 18.1082 18.7575 19.0303 19.3335 19.8527 20.4331 20.8699 21.2607 21.4967 21.7765 22.2610 22.3825 22.5377 22.8653 23.1719 23.5507 23.6870 23.9682 24.0903 24.4228 24.4972 24.9506 25.1709 25.4942 25.8092 26.1711 26.4885 26.5874 27.0110 27.1382 27.6258 28.0941 28.3455 28.6317 29.0151 29.2158 29.4935 29.7878 30.3238 30.4693 30.5790 31.1771 31.4117 31.7371 32.2349 32.6502 32.8352 32.9599 33.2123 33.3072 33.7123 34.2890 34.5661 34.7976 35.2567 35.8041 35.8885 36.6104 37.1127 37.1751 37.6357 38.1954 38.5483 38.8257 39.0881 40.0538 40.4418 40.9121 41.1082 41.7117 42.2273 42.3628 42.8893 43.2109 43.6108 44.1961 44.2614 44.4561 45.2244 45.4986 45.5920 46.2129 46.3302 47.0226 47.8226 48.0954 48.2918 48.7772 48.8609 49.6001 49.7584 50.4055 50.5565 51.8332 52.0549 52.6001 52.7476 52.8047 53.1271 53.2369 53.4136 53.6856 53.7502 54.4104 54.5520 54.9337 54.9774 55.4361 55.6036 56.1841 56.6938 57.3618 57.6857 58.1594 58.4172 58.8461 58.8983 59.7229 60.2117 60.5285 60.7182 61.2780 61.3656 61.5360 62.0426 62.3073 62.5812 62.7594 62.9505 62.9776 63.8482 64.3554 64.8908 65.0747 65.3041 65.7427 65.9175 66.2512 66.5880 66.9131 67.4985 67.6619 68.0466 68.3683 69.0022 69.2801 69.3672 69.8811 70.0710 70.3924 70.5995 70.9495 71.0060 71.2539 71.8752 72.0936 72.2644 72.5530 72.9320 73.2903 73.5877 73.7897 74.2026 74.4530 75.0472 75.3773 75.6674 76.1001 76.1781 76.4601 77.1471 77.5135 77.9661 78.2539 78.4058 78.8828 79.0191 79.1219 79.2480 79.5106 80.2541 80.6209 80.8433 81.3849 81.7287 82.6151 82.8144 83.0986 83.4295 83.9032 84.1261 84.7564 84.9585 85.3692 86.3020 86.6507 87.6609 88.1270 88.9474 89.6323 89.7907 90.1199 90.6330 90.9654 91.4462 91.7260 92.6104 93.2117 94.1448 94.3024 94.8179 95.2396 95.8314 95.9972 96.6185 97.0129 97.5186 98.1058 98.8326 99.6038 99.9061 100.2436 100.7508 100.9512 101.5474 101.8500 102.6130 103.4293 103.8197 104.4944 105.5730 105.8068 106.2947 107.0439 107.5897 107.8522 108.4147 109.2765 109.5435 110.4995 110.9467 111.3421 112.4084 113.1871 113.4194 114.3053 116.1077 116.5578 116.8152 117.8407 118.2268 119.0889 120.6061 121.3343 121.5021 122.2882 122.6550 122.8201 123.2605 123.6990 124.0623 124.2995 124.9063 124.9284 125.9218 126.3517 127.3789 128.3925 128.8346 129.5030 129.8713 130.1606 130.5414 131.1877 131.5853 132.2698 134.9871 136.2926 136.5560 137.2214 138.6164 138.7858 140.5145 141.1482 141.5572 142.1798 143.1871 143.4121 143.4746 144.4439 144.7596 145.8497 146.1496 146.3011 146.8465 147.4595 148.3009 148.5828 148.9918 149.4766 150.2841 151.1828 151.5369 152.6624 152.8734 153.2387 154.6016 155.1665 156.0768 156.3424 156.4551 156.6747 157.2039 157.5707 157.8869 159.1528 159.2057 160.1480 160.2595 161.7491 161.8896 162.9807 163.0362 163.5956 163.9697 164.7207 165.0014 165.3584 165.8787 166.8714 167.0977 167.4361 167.5976 168.0332 168.8445 169.2698 169.7172 170.1971 170.4428 170.8448 170.9708 171.1969 171.8162 171.9858 172.4781 172.6913 173.0835 174.4775 174.9351 175.1342 176.1534 176.4775 177.2551 177.9204 178.3277 178.5337 178.7689 179.2375 179.9329 180.4720 180.7317 180.9004 181.0562 181.9771 182.1910 182.7503 182.9176 183.5756 183.8305 184.8565 185.3748 185.5599 186.2153 187.2471 187.5899 188.0615 189.0732 189.2998 189.5646 190.2090 191.3483 191.6899 192.3082 193.0570 193.6458 194.8993 195.2374 195.5637 196.1561 196.8483 197.2649 197.6281 198.7763 199.4037 199.6812 200.6108 200.6979 201.0788 202.2661 202.9904 203.6432 205.5862 205.7064 206.1253 206.2637 207.7150 208.2375 208.7900 208.9969 209.5927 210.0731 210.3379 211.4874 211.5830 212.8402 213.4298 213.4831 214.3221 215.2281 215.3532 216.6764 216.8816 217.4002 217.6625 218.2831 219.0763 219.1024 219.5413 219.9130 220.1578 220.9661 221.1871 222.4506 222.7079 222.8187 223.0192 223.3037 223.7533 223.8864 224.9765 225.3092 225.9365 226.6516 227.3306 227.5853 228.2693 229.1352 229.3072 230.2312 230.5049 230.8318 231.0910 231.2797 232.3784 232.8052 233.3131 234.0965 234.5869 234.9092 235.1343 236.1762 236.2198 236.8124 237.0460 237.4059 238.3650 238.8697 240.0306 240.6052 240.7573 240.9215 241.4778 241.5503 241.9263 243.0803 243.6595 243.8736 245.3682 246.2671 247.3736 248.2124 249.2192 250.3526 250.8365 252.3073 252.9945 253.3531 254.7110 255.1693 255.4078 256.5690 257.5869 259.3350 259.9757 261.7055 262.1965 264.1600 264.5012 265.5464 267.8964 268.4925 269.6779 270.4436 271.7933 272.1545 272.7671 272.8473 274.9927 275.8193 276.3318 276.8711 277.2646 277.6882 281.5355 282.1355 283.1781 283.7419 285.9029 290.6589 291.7190 292.5758 292.7500 293.1075 297.2630 297.5579 302.9417 306.2259 309.3201 311.3585 315.6243 319.6779 319.8789 319.8899 320.0244 320.1182 320.2371 320.2597 320.3180 320.3625 320.4206 320.4437 320.5503 320.9589 321.0989 322.2916 323.0550 323.1591 323.4587 324.4641 325.5559 326.5619 327.6357 328.3958 329.6733 331.1076 333.1525 347.4935 354.9050 360.0969 367.0385 376.1377 379.1110 384.7350 400.5815 408.7737 409.1065 409.1571 409.5921 409.9135 410.5010 411.6758 411.9628 412.7049 413.0032 415.5311 416.4978 417.2068 419.6127 421.2742 431.4097 436.1048 444.5575 445.3475 445.5306 446.4259 451.5515 451.8820 453.2543 453.4743 461.9863 463.9238 700.5982 784.2540 797.8141 807.5857 811.6947 850.1157 851.2008 851.4012 852.0524 854.0430 856.7572 857.1483 1044.5846 1053.9503 1496.2459 1497.7681 2247.9924 4046.3586 4059.8287 4069.6812 4073.4933 5406.1174 5414.8227 7632.2051 7810.5818 7812.5888 43726.1500 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Se F F N C C C C H H H H H H -0.517765 1.310759 -0.532849 -0.538676 -0.258456 0.000656 -0.129504 -0.123771 0.007795 0.202543 0.203337 0.106629 0.085019 0.083616 0.100668 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Se F F N C C C C H H H H H H 0.402515 0.724169 -0.201291 -0.206673 0.199640 -0.094627 0.024072 0.024741 -0.086800 -0.231692 -0.232510 -0.084674 -0.076462 -0.076605 -0.083804 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N Se F F N C C C C H H H H H H 7.5178 32.6892 9.5328 9.5387 7.2585 5.9993 6.1295 6.1238 5.9922 0.7975 0.7967 0.8934 0.9150 0.9164 0.8993 7.0000 34.0000 9.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.5178 1.3108 -0.5328 -0.5387 -0.2585 0.0007 -0.1295 -0.1238 0.0078 0.2025 0.2033 0.1066 0.0850 0.0836 0.1007 3.0048 3.4708 0.6958 0.6854 3.2226 3.7833 3.8195 3.8032 3.7970 1.0184 1.0099 1.0071 1.0081 1.0086 1.0220 3.0048 3.4708 0.6958 0.6854 3.2226 3.7833 3.8195 3.8032 3.7970 1.0184 1.0099 1.0071 1.0081 1.0086 1.0220 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1028 0.9583 0.9537 0.6662 0.6601 0.9012 1.1533 1.1602 1.5638 0.9776 1.1961 0.9896 1.5505 0.9894 0.9840 0 1 0 9 0 10 1 2 1 3 1 4 4 5 4 8 5 6 5 11 6 7 6 12 7 8 7 13 8 14 -2866.018619152 -0.011793543 -2866.030412694732 15.98639 -16.76080 -0.77441 -8.40180 8.19974 -0.20206 2.78690 -2.68585 0.10105 0.80669 2.05045