Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N S N C C C C C C H H H H H H H H 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 132.14260000000002 AuxInfo=1/0/N:7,6,8,5,9,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17nNSNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s1;s1;s3;s5;s6;s7;s8;s9;/rC:2.5382,.1424,1.0493;2.4226,-.453,-.4442;.7773,-.4328,-.8525;-.3865,-.0913,-.334;-.5478,.4747,.9859;-1.7988,.7886,1.4111;-2.9178,.5584,.5731;-2.7853,.0065,-.7191;-1.5482,-.3156,-1.1766;2.9722,1.0581,1.146;2.781,-.5152,1.7875;.7179,-.817,-1.8055;.3088,.6452,1.6181;-1.9499,1.2153,2.3936;-3.9068,.8158,.9368;-3.6615,-.1544,-1.333;-1.4257,-.7392,-2.1683; 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 531 RIJ-COSX (HFX calculated with COS-X)) on IntName C6H8N2S_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 72 Dim 766 ENuc 494.4306613878 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 6.444e-06 Time for diagonalization 0.182 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.132 sec Total time needed 0.317 sec 7 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 132.14260000000002 AuxInfo=1/0/N:7,6,8,5,9,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17nNSNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s1;s1;s3;s5;s6;s7;s8;s9;/rC:2.5382,.1424,1.0493;2.4226,-.453,-.4442;.7773,-.4328,-.8525;-.3865,-.0913,-.334;-.5478,.4747,.9859;-1.7988,.7886,1.4111;-2.9178,.5584,.5731;-2.7853,.0065,-.7191;-1.5482,-.3156,-1.1766;2.9722,1.0581,1.146;2.781,-.5152,1.7875;.7179,-.817,-1.8055;.3088,.6452,1.6181;-1.9499,1.2153,2.3936;-3.9068,.8158,.9368;-3.6615,-.1544,-1.333;-1.4257,-.7392,-2.1683; 2 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 8 132.14260000000002 AuxInfo=1/0/N:7,6,8,5,9,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:17nNSNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s1;s1;s3;s5;s6;s7;s8;s9;/rC:2.5382,.1424,1.0493;2.4226,-.453,-.4442;.7773,-.4328,-.8525;-.3865,-.0913,-.334;-.5478,.4747,.9859;-1.7988,.7886,1.4111;-2.9178,.5584,.5731;-2.7853,.0065,-.7191;-1.5482,-.3156,-1.1766;2.9722,1.0581,1.146;2.781,-.5152,1.7875;.7179,-.817,-1.8055;.3088,.6452,1.6181;-1.9499,1.2153,2.3936;-3.9068,.8158,.9368;-3.6615,-.1544,-1.333;-1.4257,-.7392,-2.1683; -739.15578887 494.43066139 -1233.58645026 -1965.63094467 732.04449441 -1477.06622688 737.91043801 2.00168767 35.999983128376 35.999983128376 71.999966256752 -22.265404035536 -1.381972738250 -23.647376773786 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 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0.0000 0.0000 0.0000 0.0000 -2482.1819 -424.0683 -420.4413 -307.1175 -305.7856 -305.3441 -305.1119 -304.3291 -304.2672 -245.0579 -184.9783 -184.8554 -184.7999 -42.8436 -39.6927 -38.0648 -35.1318 -34.9777 -32.5351 -30.8355 -29.7990 -28.1970 -26.9878 -26.5275 -26.5093 -24.7648 -24.4765 -24.2858 -24.2622 -23.4296 -22.4609 -21.7162 -21.1251 -19.5942 -18.3648 -17.9592 -12.2512 -7.3389 -7.1774 -6.7099 -6.3241 -5.9282 -4.8177 -4.5644 -4.2124 -4.1396 -3.9621 -3.8095 -3.2920 -2.9871 -2.7155 -2.6061 -2.4670 -2.3081 -2.0189 -1.7544 -1.5514 -1.2173 -1.1257 -0.9148 -0.7071 -0.3180 -0.2616 -0.1630 0.1075 0.1929 0.5740 0.7081 0.7643 0.9825 1.4402 1.6808 1.7811 2.0859 2.2083 2.5060 2.8751 2.9465 3.3185 3.4287 3.5444 3.7448 3.8532 4.0307 4.4992 4.7801 4.8562 5.1008 5.7332 5.8078 5.8639 5.9652 6.2201 6.6478 6.8308 7.3742 7.6155 7.6732 7.9530 8.1099 8.2313 8.6300 9.1450 9.1573 9.5023 9.7187 9.8850 9.9583 10.7248 10.8089 11.2601 11.3924 11.4310 12.1095 12.3949 12.7664 13.4658 13.5581 13.7845 13.9874 14.0110 14.3335 14.5343 14.7192 14.9097 15.0216 15.3775 15.7534 16.4896 16.5556 16.7201 16.7387 17.4121 17.4399 17.5434 18.0982 18.2220 18.2715 18.2790 18.7061 18.9841 19.3982 19.4490 19.6683 19.6771 19.9047 20.3104 20.4704 21.0089 21.0679 21.1364 21.4022 21.6962 21.8282 21.8627 21.9440 22.3660 22.4736 22.5271 22.7714 22.9838 23.5896 23.8055 23.9710 24.1512 24.8187 24.9608 25.0827 25.4706 25.7278 26.0218 26.3051 26.3594 26.3763 26.7728 27.3475 27.6986 27.9240 28.2760 29.2643 29.3208 29.5620 30.0751 30.1660 30.2820 30.5424 31.1036 31.3512 32.1975 32.4617 33.3148 33.5920 34.1708 34.8496 35.1970 35.6925 36.2538 36.2840 36.5781 36.7875 37.5744 37.6536 37.9965 38.1684 38.7388 38.8297 39.3898 40.1175 40.7310 40.8186 41.3253 41.6316 41.7994 41.9418 42.5373 42.8261 42.8895 43.5479 43.8732 44.0225 44.3770 44.5405 44.9681 45.5308 46.0277 46.5123 46.8188 47.2134 47.6924 47.7983 47.9015 48.4735 48.8228 48.8449 49.0093 49.4924 49.5610 49.7246 50.4893 51.0013 51.1968 51.5853 52.3825 52.7101 52.9558 53.1104 53.4082 53.5123 54.1138 54.1631 54.3505 54.6987 55.1019 55.2318 55.3380 55.7429 55.9404 56.0510 56.8156 56.8368 57.2027 57.4074 58.0254 58.0447 58.4388 58.6951 59.3174 59.4181 59.6479 59.7937 60.0534 60.2164 60.8108 61.0769 61.4378 61.7181 61.8827 61.9186 62.2645 62.2810 62.6009 63.1245 63.2812 63.3971 63.8707 63.9985 64.3092 64.5296 64.9057 64.9754 65.5803 65.9183 66.3003 66.3747 66.8490 67.0271 67.0810 67.4223 67.8658 67.8843 68.2034 68.3399 68.5749 69.1632 69.3123 69.3499 69.5222 69.6716 70.0169 70.3630 70.4836 70.5675 70.6800 71.3770 71.4287 71.8128 72.3234 72.5795 73.0682 73.4101 73.6966 73.9004 74.2133 74.3686 74.7963 74.8415 75.2232 75.4488 76.5890 76.7578 76.8246 77.1620 77.7056 77.9071 78.1850 78.4550 78.7315 79.1630 79.2040 80.4006 80.6944 81.3946 81.6769 81.9107 82.5108 82.7783 83.1571 84.1672 84.5736 84.8525 85.0857 85.5511 86.5434 86.9540 87.1991 87.5267 87.7625 88.3116 88.5363 88.6468 88.9422 89.6745 89.7810 90.0374 90.6565 90.7327 91.0147 91.5682 91.6124 91.7955 91.8882 92.5749 92.7234 93.1230 93.5879 93.9419 93.9883 94.8033 95.1082 95.9870 96.3697 97.5667 98.0898 99.0129 99.2739 99.4903 100.2219 100.5641 101.2053 101.4376 101.9558 102.6601 103.4177 104.3541 104.8475 105.0802 105.7243 106.4061 107.5907 107.7931 108.2229 108.7663 109.7180 109.8409 110.7472 111.4953 111.6383 112.2161 112.9473 114.3880 115.2461 116.3648 116.6613 118.4248 119.3094 120.1116 120.8555 121.0984 121.7883 122.8469 123.3164 124.8768 125.1804 125.3272 126.9483 128.0770 128.7423 129.3473 129.6955 130.0852 131.7886 132.4815 132.5261 133.0539 133.9339 134.0560 134.8130 135.1522 136.0208 136.3071 137.1292 137.2181 137.7646 138.7442 140.0274 140.2397 140.4428 141.8079 142.1007 142.8791 143.0052 143.5704 144.4485 145.2736 145.4075 145.7635 146.2495 147.4523 147.7252 148.8818 149.3806 149.8741 150.5960 151.0138 151.6318 151.8829 152.5886 152.9519 153.1383 153.7380 154.7310 154.8645 155.3742 155.9548 156.0999 156.5914 156.7887 156.9958 157.6339 157.8116 157.9148 158.5288 158.7896 159.4490 159.8017 160.5272 160.5851 160.9602 161.0153 161.2687 161.6639 162.4887 162.5712 162.7450 163.3572 163.6347 163.8057 164.1123 164.4008 165.1885 165.9221 165.9665 166.0644 166.4306 166.7417 167.0011 167.0048 167.3544 167.8464 168.2280 168.4104 168.4904 169.7312 170.2684 170.7006 171.2546 171.5169 171.8078 172.3078 172.3215 172.9984 173.1845 173.6513 174.6497 175.0321 175.3106 175.5913 175.7098 176.3131 176.4266 177.0101 177.9940 178.0354 178.7321 179.1169 179.2543 179.6027 179.8885 180.1965 180.5006 181.1519 181.9116 183.1881 183.2594 183.7065 184.2555 184.8212 185.0716 185.5712 185.8025 186.4400 187.1105 187.2803 187.7891 187.8734 188.3192 188.6295 189.7092 190.1760 190.8330 190.8673 191.0143 191.3199 191.4624 192.8923 194.4695 194.8595 195.2018 196.2316 196.2482 197.1003 197.5184 197.8680 197.8849 198.4942 198.9949 199.3073 199.5284 199.9843 200.1489 200.8272 201.1011 201.4407 201.6438 202.1986 202.5044 203.8805 204.4229 205.2296 205.7547 206.0093 206.3692 206.8998 207.2503 207.9764 208.8152 209.2593 209.4820 209.9681 210.2282 210.6606 210.7019 211.1612 211.1867 212.1618 212.1734 213.2172 213.4245 213.7484 213.7767 214.2787 214.8863 215.9295 216.2193 216.4342 216.7352 217.3172 217.6805 217.7862 218.1122 218.5425 218.9233 219.3981 219.5016 220.1201 220.4229 220.4409 220.8272 221.4774 221.8816 222.0503 222.4853 222.8263 223.5562 223.8954 224.0711 224.2705 224.7898 225.3233 225.3761 225.6060 226.2244 226.3135 226.6911 227.7029 228.1639 228.5146 229.2298 229.8896 230.9838 231.0080 231.6624 231.9557 232.4923 232.5970 232.9314 233.2287 233.2738 234.5278 235.5112 236.1330 236.5792 236.9384 237.3822 238.3616 238.4235 238.7598 239.8984 240.1868 240.4738 241.3149 241.6057 242.5699 243.0913 244.0847 245.3661 246.1361 247.1490 248.2184 248.4636 249.6624 249.9627 250.3494 251.6472 252.3285 253.8124 255.2719 256.3389 256.8618 258.0374 259.0008 260.6545 261.3984 261.7910 261.8621 262.2591 263.2292 263.9197 264.4125 265.2305 265.7027 266.0043 266.2720 266.8830 267.0782 267.6324 269.0966 269.9029 270.5463 271.1298 272.7316 273.4511 275.8104 275.9040 276.7159 282.1115 282.3619 285.2499 286.8579 287.5285 288.6409 291.9125 292.4555 295.2010 300.0224 300.6269 308.1028 309.0239 311.0475 312.8262 315.0879 315.8391 318.8181 319.8386 321.8776 325.8320 332.0973 339.7942 345.2120 351.4710 357.9740 390.6631 397.5886 406.2809 675.4408 765.0162 779.1907 780.6392 789.3652 791.6840 797.0897 803.5453 804.7475 810.9146 1041.3130 1046.3010 2306.6291 4028.1263 4041.5419 4043.2225 4050.5975 4058.8115 4066.1703 5402.9271 5407.7724 12339.8247 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N S N C C C C C C H H H H H H H H -0.429523 0.545827 -0.150098 0.199030 0.100145 -0.056059 0.104744 -0.067959 0.062394 0.272496 0.272784 0.271038 0.168888 0.174227 0.202000 0.175255 0.154809 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N S N C C C C C C H H H H H H H H 0.432137 0.714793 0.450753 -0.146539 0.196402 0.169058 0.305889 0.166132 0.207121 -0.164093 -0.164048 -0.082021 -0.043900 -0.015582 0.002445 -0.014073 -0.014472 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N S N C C C C C C H H H H H H H H 7.4295 15.4542 7.1501 5.8010 5.8999 6.0561 5.8953 6.0680 5.9376 0.7275 0.7272 0.7290 0.8311 0.8258 0.7980 0.8247 0.8452 7.0000 16.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4295 0.5458 -0.1501 0.1990 0.1001 -0.0561 0.1047 -0.0680 0.0624 0.2725 0.2728 0.2710 0.1689 0.1742 0.2020 0.1753 0.1548 3.1074 2.6623 3.4598 3.6197 3.6652 3.8007 3.6824 3.8370 3.7389 0.9653 0.9652 0.9575 0.9717 0.9696 0.9492 0.9696 0.9743 3.1074 2.6623 3.4598 3.6197 3.6652 3.8007 3.6824 3.8370 3.7389 0.9653 0.9652 0.9575 0.9717 0.9696 0.9492 0.9696 0.9743 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.2274 0.9175 0.9175 1.0388 0.1424 1.3752 0.8963 1.0039 1.0298 1.5351 0.9441 1.1973 0.9472 1.2191 0.9382 1.5428 0.9457 0.9471 0 1 0 9 0 10 1 2 1 3 2 3 2 11 3 4 3 8 4 5 4 12 5 6 5 13 6 7 6 14 7 8 7 15 8 16 -739.953104469 -0.012607176 -739.965711645077 -3.95765 3.49731 -0.46034 1.42667 -1.31239 0.11428 2.42980 -2.26414 0.16566 0.50241 1.27702