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 C S C O H H H H H H 1 2 1 3 4 4 4 4 4 4 72.08579999999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:10nCS3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.2903,.3649,.9176;.027,.2987,-.3305;1.3905,.0506,.8433;-.1497,-.981,-1.0777;-2.2371,.4186,.3832;-1.1798,1.2474,1.5458;-1.2718,-.5411,1.5225;1.1927,-.8197,1.4684;1.5274,.9387,1.4589;2.2923,-.1246,.2598; 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 264 RIJ-COSX (HFX calculated with COS-X)) on IntName C2H6OS_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 42 Dim 421 ENuc 183.6151473084 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 8.662e-05 Time for diagonalization 0.032 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.056 sec 6 16 6 8 1 1 1 1 1 1 72.08579999999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:10nCS3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.2903,.3649,.9176;.027,.2987,-.3305;1.3905,.0506,.8433;-.1497,-.981,-1.0777;-2.2371,.4186,.3832;-1.1798,1.2474,1.5458;-1.2718,-.5411,1.5225;1.1927,-.8197,1.4684;1.5274,.9387,1.4589;2.2923,-.1246,.2598; 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 72.08579999999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:10nCS3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.2903,.3649,.9176;.027,.2987,-.3305;1.3905,.0506,.8433;-.1497,-.981,-1.0777;-2.2371,.4186,.3832;-1.1798,1.2474,1.5458;-1.2718,-.5411,1.5225;1.1927,-.8197,1.4684;1.5274,.9387,1.4589;2.2923,-.1246,.2598; -552.50361229 183.61514731 -736.11875960 -1124.05046412 387.93170452 -1104.20019599 551.69658370 2.00146281 20.999981492675 20.999981492675 41.999962985350 -14.213424555790 -0.821631017623 -15.035055573413 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2472.7694 -543.1583 -295.4355 -295.4326 -235.5186 -175.4257 -175.4138 -175.3031 -33.0123 -26.1443 -23.9862 -20.1133 -15.7380 -15.3621 -15.3173 -14.3611 -13.7910 -13.3022 -12.4790 -10.0114 -8.7199 1.7284 2.0851 2.7324 3.0218 3.1626 3.4095 3.8060 3.9545 4.5250 4.9680 5.0920 5.1663 6.0268 6.0936 7.2877 7.5001 8.2491 8.3570 8.8627 9.7270 10.2147 10.3120 10.4789 11.0977 11.3037 11.7926 12.1712 12.7861 12.9545 13.4447 13.9073 14.6118 15.3390 17.0895 17.2814 17.7103 18.0294 18.3845 18.4753 18.9814 19.8798 20.2235 20.6998 21.2440 21.5290 21.8228 21.9761 22.3953 22.7661 24.2788 24.5547 24.6048 24.9259 25.8558 25.9402 26.8488 26.9019 27.5888 27.7690 28.3623 28.6306 29.4340 29.5607 30.1807 30.6916 31.1351 32.3350 32.4915 33.1169 33.4105 33.7797 34.9184 35.0365 35.3251 35.6669 36.2662 36.9844 37.5794 37.9551 39.3812 39.4338 40.6397 41.4191 41.9703 42.5976 43.3913 43.6915 44.2679 45.0753 45.5781 47.0890 47.4684 48.7111 48.7237 50.4414 50.9283 51.8764 52.3024 53.8550 54.1754 54.4821 55.0345 55.1048 55.5536 56.0175 56.4400 57.3320 57.4383 57.6517 57.7697 58.9810 59.3452 59.8908 60.7935 61.5850 62.7696 62.8139 63.1056 63.2233 63.6696 64.5787 65.4374 66.0564 66.2807 66.5679 67.0189 68.1470 68.2296 68.8439 69.4576 70.5442 70.7193 72.0519 72.7901 73.1790 74.7621 75.2217 75.8027 76.4987 77.0404 77.4783 78.0203 78.0528 78.9725 79.0517 80.1048 80.1514 80.9018 81.0131 81.4598 82.1165 82.2994 83.4778 84.0440 84.6054 85.7821 86.2837 87.0860 87.9664 88.3732 89.0068 89.0827 89.8700 90.4695 90.8645 91.3387 92.5103 93.5031 94.1733 94.9711 95.7298 96.1989 96.6846 97.3436 97.9314 98.1497 98.9886 99.1040 100.1197 100.4944 101.4052 101.9415 103.0553 103.7215 103.9403 105.5207 105.9690 107.0984 107.5104 108.1266 108.7398 108.8430 109.3314 109.7914 111.1118 111.4557 112.3714 113.5400 114.4690 114.8743 115.1707 115.8032 116.5490 118.5647 120.9286 121.0917 122.6139 123.5152 124.8791 126.6629 128.1205 132.6253 133.4865 136.2781 141.2837 142.7287 146.4785 148.1922 149.1082 149.4183 150.4150 151.6209 153.2357 154.6257 154.8401 157.4875 158.9707 160.1368 162.0434 162.5278 162.5868 163.0317 163.2212 163.8320 164.8301 165.5538 165.5901 165.7879 165.8971 166.7360 168.1228 169.1938 170.1594 170.3474 170.4769 171.4812 171.6456 172.5280 173.0901 173.2907 173.6680 174.7589 174.9748 175.3109 178.0889 178.5529 178.7907 178.9082 179.4025 180.8485 183.5331 183.9233 184.6649 184.8604 184.9130 185.6421 185.7673 189.3937 189.7515 190.2398 191.0382 194.1556 195.9692 196.8417 197.5207 198.1026 198.5004 199.6306 204.1247 204.5161 205.3711 205.7843 206.5714 207.0350 207.6993 207.7356 208.2868 208.3039 211.9833 212.1415 212.3938 212.8789 213.3238 214.1365 214.9205 215.3610 215.3907 215.6700 216.3833 216.6889 217.2029 219.1326 220.5205 221.0890 221.9494 225.6929 228.6285 230.2916 230.8061 231.0592 231.2576 231.6916 232.0825 232.5566 232.5598 232.8538 233.3751 233.5989 233.7846 234.1740 234.4137 235.4059 236.4877 237.2476 237.6395 240.7956 242.1607 243.7848 244.5935 245.8099 246.1929 246.4178 246.7815 247.1096 247.6698 248.9206 250.2324 250.6807 251.0749 251.0798 251.6766 252.0090 252.2697 252.3128 256.5856 257.2722 258.5437 265.5210 268.4817 270.6825 270.7838 270.9322 271.7805 272.3501 272.8353 272.8504 273.0134 273.5887 274.2973 274.3865 279.2111 279.4714 281.3527 284.6841 285.4275 286.2918 287.9548 291.9857 295.7907 310.1624 310.1885 316.1691 316.7506 324.8319 325.9223 328.8078 331.6862 332.0663 333.1376 334.6016 339.6486 340.6893 348.1628 349.6844 358.4674 364.1867 365.7508 391.8507 693.1551 799.5836 801.4160 809.9982 816.0305 820.6857 1326.9171 2323.5663 4064.2280 4066.3492 6935.3190 12361.5732 0.0000000 0 1 2 3 4 5 6 7 8 9 C S C O H H H H H H -0.222561 0.531505 -0.222805 -0.618473 0.091627 0.072937 0.101808 0.098073 0.076024 0.091865 0 1 2 3 4 5 6 7 8 9 C S C O H H H H H H 0.095789 0.489561 0.095414 -0.185461 -0.081011 -0.084957 -0.081789 -0.081840 -0.084596 -0.081109 0 1 2 3 4 5 6 7 8 9 C S C O H H H H H H 6.2226 15.4685 6.2228 8.6185 0.9084 0.9271 0.8982 0.9019 0.9240 0.9081 6.0000 16.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2226 0.5315 -0.2228 -0.6185 0.0916 0.0729 0.1018 0.0981 0.0760 0.0919 3.8208 3.6177 3.8210 1.7887 1.0074 1.0104 1.0032 1.0037 1.0103 1.0074 3.8208 3.6177 3.8210 1.7887 1.0074 1.0104 1.0032 1.0037 1.0103 1.0074 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9054 0.9695 0.9569 0.9592 0.9043 1.6911 0.9598 0.9571 0.9695 0 1 0 4 0 5 0 6 1 2 1 3 2 7 2 8 2 9 -552.919969243 -0.005131336 -552.925100578677 0.30073 -0.14280 0.15792 1.02697 -0.06456 0.96241 6.22157 -4.79262 1.42895 1.73005 4.39743