Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 15s8p3d2f1g 24s20p10d4f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 11s7p4d4f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C N Se N C O H H H H H H H H 1 2 3 2 1 4 5 5 5 5 5 5 5 5 146.9942 AuxInfo=1/0/N:1,5,2,4,6,3/E:(1,2)(3,4)/CRV:5.1,6.3/rA:14nCNSe3NCO1HHHHHHHH/rB:s1;s2;s3;s4;s3;s1;s1;s1;s2;s4;s5;s5;s5;/rC:1.5765,-.8763,-1.5233;.8298,.34,-1.2316;.0415,.411,.4174;-1.2473,-.8106,-.0806;-2.345,-.3068,-.8842;.9147,-.4568,1.4544;2.4471,-1.0298,-.8815;1.9068,-.8365,-2.5607;.9176,-1.7353,-1.4164;1.3892,1.1733,-1.3785;-1.5569,-1.3072,.748;-1.9502,.1421,-1.7948;-2.9691,-1.1469,-1.1893;-2.9923,.4283,-.3908; 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 391 RIJ-COSX (HFX calculated with COS-X)) on IntName C2H8N2OSe_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 76 Dim 614 ENuc 514.7504570755 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 9.088e-05 Time for diagonalization 0.084 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.064 sec Total time needed 0.149 sec 6 7 34 7 6 8 1 1 1 1 1 1 1 1 146.9942 AuxInfo=1/0/N:1,5,2,4,6,3/E:(1,2)(3,4)/CRV:5.1,6.3/rA:14nCNSe3NCO1HHHHHHHH/rB:s1;s2;s3;s4;s3;s1;s1;s1;s2;s4;s5;s5;s5;/rC:1.5765,-.8763,-1.5233;.8298,.34,-1.2316;.0415,.411,.4174;-1.2473,-.8106,-.0806;-2.345,-.3068,-.8842;.9147,-.4568,1.4544;2.4471,-1.0298,-.8815;1.9068,-.8365,-2.5607;.9176,-1.7353,-1.4164;1.3892,1.1733,-1.3785;-1.5569,-1.3072,.748;-1.9502,.1421,-1.7948;-2.9691,-1.1469,-1.1893;-2.9923,.4283,-.3908; 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 8 146.9942 AuxInfo=1/0/N:1,5,2,4,6,3/E:(1,2)(3,4)/CRV:5.1,6.3/rA:14nCNSe3NCO1HHHHHHHH/rB:s1;s2;s3;s4;s3;s1;s1;s1;s2;s4;s5;s5;s5;/rC:1.5765,-.8763,-1.5233;.8298,.34,-1.2316;.0415,.411,.4174;-1.2473,-.8106,-.0806;-2.345,-.3068,-.8842;.9147,-.4568,1.4544;2.4471,-1.0298,-.8815;1.9068,-.8365,-2.5607;.9176,-1.7353,-1.4164;1.3892,1.1733,-1.3785;-1.5569,-1.3072,.748;-1.9502,.1421,-1.7948;-2.9691,-1.1469,-1.1893;-2.9923,.4283,-.3908; -2665.78827044 514.75045708 -3180.53872751 -4727.78629847 1547.24757095 -5329.23946975 2663.45119931 2.00087746 37.999984797904 37.999984797904 75.999969595809 -37.336930869110 -1.660592891822 -38.997523760932 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 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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 -12470.3712 -1625.6007 -1456.2094 -1456.2046 -1456.1783 -543.2218 -410.9936 -410.9021 -295.4819 -295.1628 -233.4743 -173.9743 -173.9458 -173.8398 -68.7506 -68.7107 -68.5854 -68.5589 -68.5236 -32.3485 -29.7271 -29.2262 -23.2991 -22.4967 -20.3972 -16.6981 -16.1915 -15.6207 -14.7122 -14.5270 -14.3386 -13.0879 -12.8450 -12.4113 -10.6293 -10.2380 -9.5720 -8.7477 1.5119 1.7896 2.1457 2.5733 2.7787 2.8315 3.6107 3.8483 3.9704 4.1069 4.5047 4.7639 5.1765 5.4929 5.6301 6.2495 6.6430 6.8458 7.0930 7.8435 8.5182 8.8966 9.2871 9.3580 9.7391 10.0595 10.3766 10.6205 11.0223 11.1292 11.2410 11.4316 11.8886 12.1760 12.2932 12.4222 12.5513 12.7666 13.0094 13.8558 13.9153 14.1522 14.4348 14.8797 15.7784 16.4589 17.2506 17.6545 18.0429 18.3818 18.7559 19.2067 19.7160 19.9833 20.3771 20.8456 21.0258 21.4190 21.6178 22.1963 22.5454 22.6227 23.4022 23.5516 23.9172 24.2180 24.3416 24.6941 24.8127 25.0456 25.6324 26.1878 26.7193 27.0359 27.2232 27.5840 27.8605 28.4267 28.9372 29.2155 29.6694 29.8858 30.0366 30.4563 30.7630 30.9201 31.1254 31.4196 31.8599 32.1447 32.4390 32.5873 32.7386 33.0292 33.6843 34.8438 34.9518 35.2587 35.6570 36.0885 36.5195 36.7037 37.0594 37.6569 38.4475 38.7445 39.3948 39.6089 40.0088 40.4087 40.8933 41.4042 41.6162 41.9934 42.2901 43.2064 43.3212 43.9727 44.1601 44.3482 45.5490 45.9483 46.5031 46.9981 47.6243 47.8726 48.4589 48.6069 48.9581 50.4644 51.0003 51.5613 52.9904 53.4728 53.7445 54.0533 54.3232 54.8917 55.1814 55.5150 56.0449 56.6480 56.8812 57.2522 57.5020 57.8117 58.9165 59.1128 59.9035 60.4281 60.7703 61.3138 61.8764 62.0691 62.2801 62.4470 62.9156 63.0537 63.3848 64.2805 64.4472 64.7623 65.2032 65.6599 65.8159 66.2847 66.7034 66.8015 67.2725 67.6537 68.3453 68.5054 68.9661 69.3709 69.5932 70.3768 70.5807 71.1280 71.4414 71.8105 71.9839 72.3473 72.9121 73.0966 73.2290 73.6564 74.2085 74.6750 74.7566 75.0564 75.8821 75.9207 76.5469 76.9622 77.4388 77.6074 78.5948 79.0081 79.4048 79.4874 79.6159 80.3532 80.8126 81.3459 81.5928 81.8899 82.3692 82.4108 82.9707 83.4617 83.6579 84.0554 84.4835 84.8604 85.3046 85.6400 86.3904 86.9250 87.1326 87.2950 87.6258 87.9415 88.5069 89.0679 89.8632 90.2140 91.0867 91.4601 91.6937 92.7401 92.9662 93.3569 94.0939 94.3716 94.5464 95.4084 95.9720 96.2539 96.7756 97.5907 97.9305 98.3018 98.7046 99.0491 99.2396 99.8513 101.0783 101.5618 102.6453 103.2414 103.7282 104.2517 105.2853 105.5774 105.9434 106.6461 107.1622 108.2236 108.4318 108.8812 109.2100 109.5566 110.1295 110.3369 111.2663 111.4714 112.2106 112.4193 113.1528 113.6521 114.5690 115.1502 115.5026 115.9654 116.5839 117.2643 118.2628 119.0343 119.8028 120.2318 120.9085 121.6922 124.1090 125.5657 126.5478 127.0292 127.5563 128.9862 130.4840 130.9926 132.2588 136.9869 138.7324 140.1324 142.1316 143.0432 145.2210 145.6680 147.1919 147.5947 148.2574 150.5596 151.0495 151.6355 152.0007 152.1689 152.8233 153.4981 154.0998 155.8059 157.0258 157.4454 158.9737 159.1510 160.6798 161.8238 161.9404 163.0959 163.3074 163.7206 163.7931 164.0339 164.2218 164.7152 165.6786 166.7259 166.8640 167.0285 168.5720 168.7408 169.0642 170.3880 170.8254 172.2164 172.6249 173.0849 173.4154 173.5615 173.7782 173.8139 174.3375 174.9280 175.4787 176.5586 176.8130 177.7784 178.2093 178.5855 179.2085 180.4297 180.8635 181.4650 182.5409 183.1000 183.3856 184.0065 184.1467 185.0562 185.0701 186.0467 186.8757 187.9958 190.7410 190.7632 191.0247 191.6948 192.4319 193.1468 194.7181 196.1373 197.3135 197.5641 199.3230 199.4698 200.8672 201.4168 202.7608 203.3618 204.5481 205.3707 205.5505 205.9297 206.2088 206.5482 206.7873 207.2955 207.3989 207.8521 208.1523 208.6065 209.5561 209.8454 210.2302 210.4022 210.8215 211.3749 211.6245 213.4358 213.9698 214.0422 214.4536 215.3582 215.8965 216.0579 216.4364 216.6508 216.8031 216.9496 217.2880 217.5309 218.0498 219.1449 219.3493 220.3554 221.0954 221.9415 222.6164 223.2017 223.6861 223.9754 224.3428 225.9514 226.2968 227.5683 228.0491 228.5737 228.9414 231.0800 231.5901 231.9186 232.2396 232.5857 232.8833 233.4255 233.7912 234.1309 234.3415 234.6162 235.1435 235.3295 235.8264 235.9483 236.2421 237.0483 237.2421 237.4872 237.8529 238.7174 239.1743 239.3760 240.1163 240.9708 241.3311 241.5656 242.3852 242.6612 243.3652 244.4068 245.5903 246.0188 246.2365 247.5751 248.1995 248.5606 248.8929 249.2242 249.4835 249.7460 250.7123 250.8940 251.0710 251.0868 251.1532 251.4859 252.9220 253.2419 254.3811 255.2051 255.5394 256.3108 256.8798 257.7467 259.8232 260.7640 261.2873 262.8135 263.0665 264.3343 265.7897 266.3834 266.6593 266.9700 268.8655 268.9693 270.3897 270.9504 271.2756 271.6055 272.5145 273.5863 273.8042 275.1234 275.4958 275.6629 276.4526 277.4598 277.7578 279.1785 279.9121 280.9714 281.6234 283.3368 283.9956 284.6231 284.9488 288.4656 289.1014 291.3681 292.2845 293.5322 294.5358 300.8486 301.2785 308.0559 309.1117 309.9863 310.3194 314.2061 316.0195 322.6276 323.3204 324.1206 324.3706 327.0398 327.5989 327.8701 328.1948 330.1976 331.0314 331.5561 332.4094 333.1089 339.8180 341.5628 348.1076 348.8054 354.6421 367.7608 369.0823 377.3336 384.1139 384.8519 391.2124 412.1319 412.9148 702.9278 803.2488 804.1629 851.9162 852.7842 854.0831 854.4154 856.2470 856.6981 861.2659 1049.7744 1050.2018 1324.8745 2250.0864 4066.0281 4067.0278 5410.8282 5411.1121 6932.6963 7634.2554 43728.3034 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C N Se N C O H H H H H H H H -0.024313 -0.500268 1.005159 -0.493853 -0.036216 -0.706802 0.086046 0.063513 0.089138 0.142535 0.166846 0.084194 0.077958 0.046064 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C N Se N C O H H H H H H H H 0.070586 0.225314 0.712729 0.245752 0.048648 -0.359595 -0.076245 -0.073319 -0.070561 -0.252968 -0.246180 -0.072749 -0.067892 -0.083519 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C N Se N C O H H H H H H H H 6.0243 7.5003 32.9948 7.4939 6.0362 8.7068 0.9140 0.9365 0.9109 0.8575 0.8332 0.9158 0.9220 0.9539 6.0000 7.0000 34.0000 7.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0243 -0.5003 1.0052 -0.4939 -0.0362 -0.7068 0.0860 0.0635 0.0891 0.1425 0.1668 0.0842 0.0780 0.0461 3.8567 2.8391 3.6307 2.8028 3.8907 1.7433 0.9899 0.9867 1.0031 1.0360 1.0405 0.9997 0.9937 0.9868 3.8567 2.8391 3.6307 2.8028 3.8907 1.7433 0.9899 0.9867 1.0031 1.0360 1.0405 0.9997 0.9937 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8870 0.9833 0.9744 0.9777 0.9455 0.9837 0.9103 1.6463 0.9163 0.9727 0.9789 0.9789 0.9817 0 1 0 6 0 7 0 8 1 2 1 9 2 3 2 5 3 4 3 10 4 11 4 12 4 13 -2666.603736798 -0.008939980 -2666.612676778595 -3.04954 2.28717 -0.76237 -8.28352 8.85690 0.57338 -12.59620 11.56562 -1.03058 1.40430 3.56945