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 N Se N C O H H H H H H 1 2 1 3 4 5 5 5 5 5 5 134.9835 AuxInfo=1/0/N:4,1,3,5,2/CRV:4.1,5.3/rA:11nNSe3NCO1HHHHHH/rB:s1;s2;s3;s2;s1;s1;s3;s4;s4;s4;/rC:1.5096,-.3134,.8512;.2717,.3088,-.3452;-1.1207,.5253,.8481;-1.7872,-.6905,1.2882;-.0399,-1.0039,-1.2242;1.486,.1714,1.741;1.4162,-1.3151,.9857;-1.7823,1.2011,.4804;-2.2345,-1.2789,.4836;-1.0791,-1.3289,1.8168;-2.5662,-.4216,2.0009; 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 320 RIJ-COSX (HFX calculated with COS-X)) on IntName CH6N2OSe_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 68 Dim 497 ENuc 411.0500802262 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 9.480e-05 Time for diagonalization 0.049 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.087 sec 7 34 7 6 8 1 1 1 1 1 1 134.9835 AuxInfo=1/0/N:4,1,3,5,2/CRV:4.1,5.3/rA:11nNSe3NCO1HHHHHH/rB:s1;s2;s3;s2;s1;s1;s3;s4;s4;s4;/rC:1.5096,-.3134,.8512;.2717,.3088,-.3452;-1.1207,.5253,.8481;-1.7872,-.6905,1.2882;-.0399,-1.0039,-1.2242;1.486,.1714,1.741;1.4162,-1.3151,.9857;-1.7823,1.2011,.4804;-2.2345,-1.2789,.4836;-1.0791,-1.3289,1.8168;-2.5662,-.4216,2.0009; 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 8 134.9835 AuxInfo=1/0/N:4,1,3,5,2/CRV:4.1,5.3/rA:11nNSe3NCO1HHHHHH/rB:s1;s2;s3;s2;s1;s1;s3;s4;s4;s4;/rC:1.5096,-.3134,.8512;.2717,.3088,-.3452;-1.1207,.5253,.8481;-1.7872,-.6905,1.2882;-.0399,-1.0039,-1.2242;1.486,.1714,1.741;1.4162,-1.3151,.9857;-1.7823,1.2011,.4804;-2.2345,-1.2789,.4836;-1.0791,-1.3289,1.8168;-2.5662,-.4216,2.0009; -2626.61326718 411.05008023 -3037.66334741 -4468.43101147 1430.76766406 -5250.97405614 2624.36078896 2.00085830 34.000027376010 34.000027376010 68.000054752020 -35.504263045430 -1.520878740830 -37.025141786260 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 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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 -12470.5657 -1625.7938 -1456.4065 -1456.3979 -1456.3648 -543.3602 -411.0998 -410.9572 -295.4620 -233.6600 -174.1686 -174.1278 -174.0139 -68.9428 -68.9076 -68.7551 -68.7412 -68.6964 -32.4523 -29.6924 -28.7340 -23.1380 -20.7420 -16.9334 -16.7186 -15.8039 -14.6710 -14.3753 -13.1932 -12.5389 -11.0754 -10.3337 -9.8815 -9.2677 1.5408 1.6874 2.1788 2.8467 2.8519 3.3432 3.6058 3.9808 4.5685 4.8669 5.2958 5.7188 6.1501 6.5168 7.3176 7.7201 8.2432 8.6642 8.8891 9.4100 9.5106 10.0209 10.1830 10.8169 11.3767 11.6099 11.7033 11.9497 12.1919 12.3715 12.5338 12.7618 13.2898 13.6182 14.1539 15.0831 16.2342 16.7645 17.6015 18.1740 18.6825 19.0147 19.2887 19.8400 20.1523 20.9641 21.4146 21.6128 21.9774 22.2717 22.8702 23.0687 23.6128 24.2157 24.8856 25.1134 25.7631 26.0941 26.5792 26.8475 27.1507 28.1839 28.2955 29.1632 29.3312 30.0742 30.4404 30.6087 30.9725 31.1500 31.5789 31.6389 32.5175 32.7483 33.4308 33.8006 34.2169 34.6889 35.2449 35.8014 36.0611 36.4889 36.7593 37.2889 37.9373 39.1665 39.3398 40.2580 40.4584 41.0642 41.2087 41.7390 42.5856 43.0232 43.1866 43.7608 44.1830 44.5456 45.1354 45.3612 45.4566 46.4610 47.5419 48.2400 49.1759 49.7254 51.2066 52.2950 53.3980 54.0626 54.9957 55.1921 55.6103 56.3526 56.8559 57.1467 57.6685 59.0057 59.7953 59.9541 61.4122 61.6991 62.0933 62.3961 62.4889 63.0835 63.5872 63.7685 64.0341 64.5095 65.1337 65.6796 65.9341 66.3147 66.7833 67.5642 68.3825 68.5159 69.0254 69.5674 69.8656 70.3096 70.5878 70.8430 71.3905 71.7927 72.1698 72.6906 72.9601 73.5827 73.7511 74.5504 74.9387 75.7353 76.4858 76.5965 76.9371 77.3116 77.8120 78.9753 79.2463 80.0284 80.2888 80.8574 81.3234 81.6336 81.8247 82.7696 82.9243 83.3722 83.7524 84.6568 85.3275 85.4596 85.9912 86.6093 87.1437 87.5520 88.3514 88.5519 89.2130 90.0002 90.9780 91.4561 92.3428 93.3625 93.7088 94.3230 94.7000 95.1495 95.9295 96.4828 97.5388 97.5869 98.2953 99.5139 99.8806 100.2830 101.6759 102.5694 102.8228 103.2665 103.9263 105.6898 105.9735 106.4632 107.6276 107.8890 108.4772 108.8521 109.8907 110.3509 111.3996 112.2413 112.8320 114.1564 114.2209 115.0252 115.5100 116.6816 116.9879 118.3472 118.7572 119.6329 119.8116 120.8521 121.5333 124.5877 124.9249 126.2643 127.1140 127.8260 129.3309 130.8441 134.5664 137.6883 139.0938 141.1166 141.9224 143.5734 145.0072 146.2619 147.1992 147.6915 150.4383 151.4984 151.6201 152.3971 153.3000 155.2874 156.7469 158.7190 159.2966 161.0391 162.2383 163.2373 163.4136 164.2754 165.0355 165.6043 166.6290 166.7476 166.9493 168.5466 168.8665 169.9762 170.8285 171.9782 172.7975 173.6257 173.9885 174.3570 175.4115 177.0749 177.4388 178.6811 179.4062 180.8522 181.1861 182.5279 183.1731 183.4779 185.3745 186.1563 187.5273 190.0253 190.6265 191.2175 191.3505 192.5392 194.6924 194.9360 196.5533 196.8975 198.0470 198.6848 200.7440 200.8707 202.7126 203.5302 204.5495 205.1180 205.5797 205.8031 206.2438 207.0370 207.3202 207.7654 208.6107 209.1483 210.1840 210.5945 211.0687 212.4918 213.8623 213.9910 214.7683 215.7496 216.1813 216.2741 216.5798 217.0948 218.6340 219.1483 220.2658 220.6350 221.2701 221.7873 222.5779 223.1647 223.3525 224.6169 225.0192 225.7485 226.8877 227.7219 227.9990 228.5949 231.2509 231.4245 232.1091 232.2831 232.8087 233.0494 233.8462 233.8600 234.2518 234.6061 235.3583 236.1677 236.9090 237.5139 237.7030 237.8620 239.1098 240.0218 240.3605 240.6252 241.8702 242.3697 243.6343 244.9807 245.6327 246.6669 247.5031 248.5491 248.8969 249.4608 250.3605 250.5814 250.9303 251.0412 251.2539 251.3524 252.1754 253.3659 254.0985 254.4610 254.8849 255.8732 256.7485 257.4199 260.0145 260.6946 261.1086 262.0786 263.6032 265.0587 265.5253 266.2984 266.6309 267.6295 270.1623 270.4256 271.1272 271.8575 272.7336 273.2209 275.2063 275.6524 275.7850 277.5669 278.0692 279.3368 280.2876 282.9857 284.2486 288.4741 290.8915 291.4173 293.9612 300.2442 307.7764 309.4999 309.8384 310.9194 312.9532 314.2628 315.6292 321.8365 322.4952 323.6786 324.6247 325.5972 326.5060 327.2689 327.3422 328.9152 329.8097 330.9086 332.4536 339.4460 341.2579 347.4950 348.6140 354.3044 368.1767 377.1356 380.3104 382.8343 390.4234 399.1912 411.5543 415.1589 701.6705 803.2138 851.4158 852.8446 853.3666 853.8117 855.5584 856.1899 860.8936 1048.7713 1051.5965 1324.0496 2248.9855 4065.9595 5409.6505 5412.0193 6931.7864 7633.2314 43726.5561 0.0000000 0 1 2 3 4 5 6 7 8 9 10 N Se N C O H H H H H H -0.557854 1.050685 -0.513826 -0.028660 -0.705539 0.178368 0.203014 0.152265 0.102396 0.050238 0.068912 0 1 2 3 4 5 6 7 8 9 10 N Se N C O H H H H H H 0.341573 0.711548 0.207321 0.061261 -0.361000 -0.245166 -0.242955 -0.252086 -0.075516 -0.074309 -0.070671 0 1 2 3 4 5 6 7 8 9 10 N Se N C O H H H H H H 7.5579 32.9493 7.5138 6.0287 8.7055 0.8216 0.7970 0.8477 0.8976 0.9498 0.9311 7.0000 34.0000 7.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.5579 1.0507 -0.5138 -0.0287 -0.7055 0.1784 0.2030 0.1523 0.1024 0.0502 0.0689 2.9028 3.6307 2.8157 3.8873 1.7485 1.0273 1.0234 1.0260 0.9877 1.0025 0.9882 2.9028 3.6307 2.8157 3.8873 1.7485 1.0273 1.0234 1.0260 0.9877 1.0025 0.9882 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9489 0.9700 0.9626 0.9262 1.6496 0.8993 0.9797 0.9833 0.9802 0.9736 0 1 0 5 0 6 1 2 1 4 2 3 2 7 3 8 3 9 3 10 -2627.336708349 -0.006884306 -2627.343592655414 -7.25919 6.78342 -0.47577 -5.97872 6.71735 0.73863 10.58644 -9.34180 1.24464 1.52350 3.87244