Orca 5.0.4 RELEASE 1 2 3 4 5 15s8p3d2f1g 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N S F F N C H H H H H H H H 1 2 3 4 4 2 1 5 5 5 5 5 5 5 5 122.09660639999998 AuxInfo=1/0/N:1,7,4,5,2,6,3/E:(1,2)(3,4)(5,6)/rA:15nCNSFFNCHHHHHHHH/rB:s1;s2;s3;s3;s3;s6;s1;s1;s1;s2;s6;s7;s7;s7;/rC:-2.0904,-1.2513,-.1131;-1.1035,-.3409,-.6728;-.0747,.5346,.3511;-.1682,1.8188,-.8249;.06,-.8369,1.3398;1.502,.2924,-.1642;2.0248,-1.0479,-.3651;-1.634,-2.1828,.2051;-2.6668,-.8414,.7209;-2.7885,-1.4819,-.9159;-1.4978,.3146,-1.3304;1.6681,.9085,-.9453;1.3643,-1.6935,-.9482;2.2548,-1.531,.5796;2.9583,-.9342,-.9134; 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 433 RIJ-COSX (HFX calculated with COS-X)) on IntName C2F2H8N2S_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 68 Dim 652 ENuc 464.9928079738 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 8.188e-05 Time for diagonalization 0.089 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.160 sec 6 7 16 9 9 7 6 1 1 1 1 1 1 1 1 122.09660639999998 AuxInfo=1/0/N:1,7,4,5,2,6,3/E:(1,2)(3,4)(5,6)/rA:15nCNSFFNCHHHHHHHH/rB:s1;s2;s3;s3;s3;s6;s1;s1;s1;s2;s6;s7;s7;s7;/rC:-2.0904,-1.2513,-.1131;-1.1035,-.3409,-.6728;-.0747,.5346,.3511;-.1682,1.8188,-.8249;.06,-.8369,1.3398;1.502,.2924,-.1642;2.0248,-1.0479,-.3651;-1.634,-2.1828,.2051;-2.6668,-.8414,.7209;-2.7885,-1.4819,-.9159;-1.4978,.3146,-1.3304;1.6681,.9085,-.9453;1.3643,-1.6935,-.9482;2.2548,-1.531,.5796;2.9583,-.9342,-.9134; 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 8 122.09660639999998 AuxInfo=1/0/N:1,7,4,5,2,6,3/E:(1,2)(3,4)(5,6)/rA:15nCNSFFNCHHHHHHHH/rB:s1;s2;s3;s3;s3;s6;s1;s1;s1;s2;s6;s7;s7;s7;/rC:-2.0904,-1.2513,-.1131;-1.1035,-.3409,-.6728;-.0747,.5346,.3511;-.1682,1.8188,-.8249;.06,-.8369,1.3398;1.502,.2924,-.1642;2.0248,-1.0479,-.3651;-1.634,-2.1828,.2051;-2.6668,-.8414,.7209;-2.7885,-1.4819,-.9159;-1.4978,.3146,-1.3304;1.6681,.9085,-.9453;1.3643,-1.6935,-.9482;2.2548,-1.531,.5796;2.9583,-.9342,-.9134; -787.20067191 464.99280797 -1252.19347988 -2010.41853932 758.22505944 -1573.15675978 785.95608787 2.00158353 34.000025480267 34.000025480267 68.000050960533 -22.279582902398 -1.343529760634 -23.623112663032 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 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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 -2475.2044 -697.8047 -697.4167 -411.3678 -411.3096 -295.5838 -295.4367 -237.6113 -177.6050 -177.4361 -177.3066 -38.6966 -37.9678 -31.2109 -30.0050 -24.8923 -22.9487 -21.4067 -18.1615 -18.0401 -17.1011 -16.4065 -15.9140 -14.9124 -14.6325 -14.4584 -14.2115 -13.9791 -13.7452 -13.2567 -13.2033 -11.6388 -9.9822 -9.3954 1.7110 2.2079 2.5931 2.7455 3.0591 3.5475 3.6635 3.9494 4.0955 4.3266 4.4551 4.7706 5.1108 5.3282 5.6346 6.0525 6.8639 7.0355 7.1306 8.0752 8.5901 8.9411 9.2076 9.5751 9.7439 10.0022 10.4576 10.6859 10.9375 11.3393 11.4419 11.6611 11.7998 11.9248 12.2110 12.4441 12.5618 12.9934 13.1540 13.3205 13.6512 14.1287 14.6261 15.1039 15.3486 15.9870 16.5788 17.0646 17.0794 17.5868 18.1076 18.4987 18.8325 19.1415 19.4683 19.7553 20.4480 20.6092 20.9796 21.2192 21.7162 21.9845 22.5932 22.8078 23.1407 23.2667 23.7940 23.8353 24.3510 24.5996 24.8174 25.1364 25.4374 25.9489 26.4450 26.8957 27.1298 27.5072 27.6505 27.7994 28.3242 28.8568 28.9446 29.5608 29.9166 30.1527 30.5389 30.6766 30.8136 31.4128 31.6488 31.9729 32.0591 32.3907 32.7240 33.0025 33.3320 33.7511 33.9492 34.8216 35.0691 35.6337 36.4681 36.6818 36.8339 37.6780 37.9479 38.1801 38.5806 39.0630 39.8126 40.2674 40.6519 41.4797 42.1821 42.2620 42.7793 43.5843 44.0169 44.6873 45.3913 45.5594 46.0152 46.2356 46.8750 47.8356 48.8054 49.5097 49.9400 50.4318 51.0859 51.3348 51.4918 52.0545 52.5342 52.7639 53.1441 53.6282 53.7136 54.1508 54.5085 54.5553 54.9417 55.1567 55.5796 55.9883 56.0524 56.2994 56.4405 57.1256 57.5794 57.8814 58.2557 58.6669 59.4583 59.7336 59.8158 60.6614 60.9994 61.7612 62.0389 62.0485 62.6458 63.2536 63.7720 64.0413 64.1608 64.3972 64.9211 65.3775 65.8086 66.3789 66.9209 67.4396 67.9556 68.4213 68.6508 69.5228 69.7508 70.0331 70.3941 70.9074 71.1363 71.6308 71.6927 72.1567 73.3723 73.5325 73.6097 74.2552 74.5639 74.7316 75.1518 75.3081 75.7144 76.0731 76.1247 76.7714 77.0503 77.4774 77.9064 78.3620 78.9473 79.3085 79.4749 80.1069 80.4736 81.0987 81.3602 81.5679 82.0554 82.5017 82.7239 83.0555 83.3610 83.6884 84.1447 84.7711 85.0258 85.4460 85.5809 85.8600 86.4073 86.9238 87.4364 87.7358 87.9067 88.5014 88.6712 89.2491 89.8620 90.9512 91.4534 91.7643 92.3754 92.6457 93.0681 93.7721 94.4563 94.5473 95.1318 95.4786 95.4910 96.1932 96.4009 97.1708 98.0189 98.4620 99.4759 99.7320 100.3464 100.7020 101.3758 102.2576 102.3118 103.4629 104.7382 105.1165 105.6260 105.7001 106.2680 106.3666 106.5553 107.2175 107.6992 107.9471 108.3993 109.4828 109.8371 110.0402 110.3786 110.5264 110.9978 111.6769 112.0895 112.2664 113.2977 113.3897 114.0066 115.3289 115.4762 115.8075 117.9378 118.7621 119.4893 120.7595 120.8649 121.2932 122.0489 122.8895 123.6588 124.7495 125.6839 125.8802 126.2339 126.5971 127.0893 128.0660 128.5242 129.2782 130.5596 132.1298 132.4597 133.3872 134.5768 135.6218 135.9370 137.3194 144.6337 145.1365 145.3404 145.8900 146.3985 147.2228 149.4243 149.5551 149.9785 150.8434 151.3223 152.2475 152.6765 153.1034 153.4140 153.9723 155.1138 156.3374 157.8489 158.3141 159.3004 159.5831 160.2223 160.4954 160.8908 161.3904 161.5294 162.6145 163.1539 163.3105 163.7007 163.7565 164.4543 164.6345 164.9293 165.2526 166.3836 166.5510 166.9021 167.0919 167.5894 168.1604 170.2178 170.6653 171.7467 172.2988 172.5130 172.8119 173.2730 173.4074 173.9815 174.6830 174.9864 175.1816 175.4212 175.9647 176.0912 176.8622 177.3592 177.6515 177.8982 178.6065 178.7467 181.0679 181.3729 182.9445 183.2233 183.9578 184.5183 184.6833 185.1308 186.0256 186.6199 187.3289 187.5896 188.2532 189.3901 190.2374 190.6068 190.9112 191.5262 191.7482 193.4581 193.7659 194.4480 195.0727 195.3517 195.9799 196.7859 197.8771 200.7823 201.4102 201.8754 202.5154 204.0685 204.7181 205.1929 205.5167 205.8244 206.4982 206.6946 207.0182 207.2516 207.6214 207.8416 208.3789 208.5548 209.3606 209.6831 210.2165 210.8191 211.1842 211.5698 211.8279 212.3800 212.6284 213.8181 214.0848 215.0599 215.4227 215.5752 216.0142 216.0329 216.8405 217.2480 217.8495 218.1267 218.6718 218.8521 219.1671 219.8474 220.2764 221.2041 222.0006 222.9833 223.3752 223.8629 224.4624 225.8685 226.4270 226.9031 228.1550 228.6488 229.4979 230.1779 231.4512 231.6645 232.1051 232.5620 232.7686 233.0616 233.2888 233.6164 233.8902 234.3416 234.7350 234.8798 235.5674 236.0312 236.1856 236.5465 236.9133 237.2475 237.7219 238.3356 240.3235 240.6862 240.9439 241.4982 242.6532 243.0284 243.1174 244.6382 245.5218 245.9068 246.7123 247.2914 248.6262 249.0140 249.0258 249.3449 249.8876 250.2849 251.9383 252.7331 253.0986 254.7280 255.3889 255.8707 257.0590 257.1319 258.0473 259.5343 261.3827 262.5069 264.2463 264.9844 265.4215 268.3150 268.6342 269.7858 271.0125 271.3210 271.8724 272.1618 272.3826 272.8313 273.3336 274.1056 274.8183 275.6025 276.0244 276.9338 278.1076 279.9021 280.1613 280.4537 280.6398 281.0815 282.8300 283.9065 284.3785 285.9947 286.5188 289.5278 290.0896 291.4154 291.8824 294.4751 295.1162 302.4093 303.4340 309.6249 310.2746 320.0823 320.2727 320.3483 320.4167 320.5133 320.5793 320.6502 320.8485 320.9654 321.1097 321.1185 321.5153 321.7641 322.0532 324.0431 324.3073 324.8508 325.4415 325.9009 326.5185 326.8027 328.4880 329.0749 329.4214 329.9159 330.9223 333.2038 334.4054 369.0273 369.3704 408.7444 409.1186 409.8795 410.6819 411.0998 411.3587 411.4559 412.4497 413.8971 414.2795 415.9459 416.7940 420.0358 421.3129 421.4844 422.3374 432.8300 445.8771 447.2412 447.6046 449.0862 449.2053 452.4577 453.4777 455.2923 456.1866 465.3967 468.2621 689.8501 803.3275 803.8828 810.7459 814.0647 819.9994 1050.6908 1052.3728 1500.8928 1504.3298 2320.4808 4066.3589 4066.8440 5412.0762 5414.0463 7816.1641 7820.3593 12358.1095 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N S F F N C H H H H H H H H -0.015260 -0.436752 1.090234 -0.533984 -0.488846 -0.430195 -0.020361 0.097256 0.065374 0.059201 0.185140 0.197257 0.073234 0.099346 0.058356 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N S F F N C H H H H H H H H 0.088582 0.314877 0.291425 -0.143243 -0.062650 0.314831 0.093131 -0.071619 -0.074804 -0.065606 -0.238340 -0.233876 -0.075913 -0.071096 -0.065701 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C N S F F N C H H H H H H H H 6.0153 7.4368 14.9098 9.5340 9.4888 7.4302 6.0204 0.9027 0.9346 0.9408 0.8149 0.8027 0.9268 0.9007 0.9416 6.0000 7.0000 16.0000 9.0000 9.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0153 -0.4368 1.0902 -0.5340 -0.4888 -0.4302 -0.0204 0.0973 0.0654 0.0592 0.1851 0.1973 0.0732 0.0993 0.0584 3.8764 2.8905 3.5238 0.6705 0.7244 2.9473 3.8720 0.9928 0.9891 0.9857 1.0297 1.0182 0.9952 0.9917 0.9845 3.8764 2.8905 3.5238 0.6705 0.7244 2.9473 3.8720 0.9928 0.9891 0.9857 1.0297 1.0182 0.9952 0.9917 0.9845 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8991 0.9836 0.9805 0.9720 1.0232 0.9647 0.6148 0.6782 1.0963 0.8971 0.9558 0.9828 0.9815 0.9698 0 1 0 7 0 8 0 9 1 2 1 10 2 3 2 4 2 5 5 6 5 11 6 12 6 13 6 14 -787.992619349 -0.008270914 -788.000890263079 -0.21584 -0.00958 -0.22542 -7.90697 7.25960 -0.64737 -3.81999 3.16713 -0.65286 0.94664 2.40617