Orca 3.0.3 RELEASE 1 2 3 4 75s36p10d2f 19s6p3d2f 6s3p2d 19s6p3d2f 7s6p4d2f 5s4p3d2f 4s3p2d 5s4p3d2f 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C H H H C H H H O H O H 1 2 3 3 3 2 3 3 3 4 3 4 3 134.9802 AuxInfo=1/0/N:2,6,10,12,1/E:(1,2)(3,4)/rA:13nSeCHHHCHHHOHOH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s1;s12;/rC:0,0,-.3496;-.0002,-1.4814,.9103;-.909,-1.4045,1.4961;-.0004,-2.3965,.3254;.9086,-1.4048,1.4961;.0002,1.4815,.9103;.909,1.4046,1.4961;.0003,2.3965,.3254;-.9086,1.4049,1.4961;1.9621,-.0002,-.2059;2.3095,-.0004,-1.1031;-1.9622,.0002,-.2058;-2.3096,.0005,-1.103; Method Hartree-Fock(GTOs) IntName opt_se-met_2OH HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 427 ENuc 427.8723281717 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 1000 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy 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 2.400e-05 Time for diagonalization 0.294 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.290 sec Total time needed 0.586 sec 34 6 1 1 1 6 1 1 1 8 1 8 1 134.9802 AuxInfo=1/0/N:2,6,10,12,1/E:(1,2)(3,4)/rA:13nSeCHHHCHHHOHOH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s1;s12;/rC:0,0,-.3496;-.0002,-1.4814,.9103;-.909,-1.4045,1.4961;-.0004,-2.3965,.3254;.9086,-1.4048,1.4961;.0002,1.4815,.9103;.909,1.4046,1.4961;.0003,2.3965,.3254;-.9086,1.4049,1.4961;1.9621,-.0002,-.2059;2.3095,-.0004,-1.1031;-1.9622,.0002,-.2058;-2.3096,.0005,-1.103; 0 1 OPT LPNO-CCSD aug-cc-PVTZ cc-pVTZ/C NumGrad TIGHTSCF pal nprocs 64 method FrozenCore FC_ELECTRONS scf Maxiter 1000 134.9802 AuxInfo=1/0/N:2,6,10,12,1/E:(1,2)(3,4)/rA:13nSeCHHHCHHHOHOH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s1;s12;/rC:0,0,-.3496;-.0002,-1.4814,.9103;-.909,-1.4045,1.4961;-.0004,-2.3965,.3254;.9086,-1.4048,1.4961;.0002,1.4815,.9103;.909,1.4046,1.4961;.0003,2.3965,.3254;-.9086,1.4049,1.4961;1.9621,-.0002,-.2059;2.3095,-.0004,-1.1031;-1.9622,.0002,-.2058;-2.3096,.0005,-1.103; -2630.01686675 427.87232817 -3057.88919492 -4510.41760063 1452.52840572 -5259.52293154 2629.50606479 2.00019426 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 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 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12542.5703 -1652.4431 -1478.3453 -1478.2968 -1478.2788 -558.1877 -558.1876 -306.4112 -306.4110 -244.6133 -182.9326 -182.8307 -182.7377 -73.9416 -73.8172 -73.6928 -73.5756 -73.5229 -34.9277 -34.5474 -28.4126 -26.2893 -22.6101 -18.2138 -17.1335 -16.1944 -16.0762 -15.7856 -15.3164 -14.5003 -14.4014 -12.8514 -12.3757 -11.6080 -10.0073 0.8189 0.9908 1.0859 1.1546 1.5698 1.6607 1.6933 1.8191 2.0489 2.5284 3.1230 3.3078 3.4289 3.6312 3.7683 3.9759 4.0492 4.1294 4.5222 4.5599 4.7232 5.2533 5.3030 5.3839 5.6017 5.7410 5.9313 6.1578 6.3689 6.7242 6.9030 6.9672 7.4664 7.7518 8.4449 8.5243 8.5424 8.9411 9.0707 9.2689 9.5267 9.7486 9.8534 9.8551 10.0111 10.1440 10.3044 10.5690 10.7520 10.9092 11.1318 11.2432 11.2461 11.3529 11.5609 11.5609 11.7081 12.0142 12.4505 12.5957 12.6325 12.7871 12.9713 13.3677 13.5176 13.6902 13.8519 13.9694 14.2728 14.3167 14.8027 15.0809 15.1694 15.5440 15.8798 16.0286 17.1333 17.3046 17.3439 18.0464 18.1774 18.4327 18.7909 18.9503 20.1495 20.1714 20.2010 20.7447 21.1625 21.6545 21.7080 21.7939 22.1265 22.6403 22.6494 23.0287 23.1225 23.1487 23.2908 23.7351 23.7416 23.9678 24.0657 24.7119 24.7423 24.8746 25.7113 25.7192 26.1926 26.2430 26.3073 26.3365 26.8419 26.8744 27.0216 27.6750 28.1064 28.1421 28.2095 28.3178 28.7679 29.1992 29.3062 29.4820 29.7097 30.0561 30.0718 30.5326 30.6186 30.8660 31.6138 31.7528 31.8792 32.0242 32.2398 32.3899 32.8466 32.9640 33.1671 33.7752 34.0948 34.3331 34.7194 35.0449 35.5377 35.5391 35.9281 36.3634 36.3796 36.5321 36.9058 37.3435 37.7665 38.0662 38.2409 38.3800 39.4667 39.5266 39.7611 40.0918 41.2429 41.9197 42.0336 42.2949 42.4603 42.6550 42.6835 43.6288 43.6435 44.4852 44.5031 44.7307 45.1476 45.3331 45.9434 46.2437 46.6838 46.7974 47.0367 47.0640 47.4855 47.6249 48.3755 48.5844 48.6728 48.9214 49.2056 49.3469 49.8206 50.2772 50.2977 50.5891 50.7913 52.0731 52.8469 53.5024 53.5832 54.2353 54.3438 54.7013 54.7747 55.0910 56.2605 57.0574 58.1528 58.5952 59.3288 59.6425 60.2083 60.2567 60.2912 60.4429 61.1296 61.1448 62.0801 62.1300 62.3556 62.6029 62.6700 64.7732 65.0858 65.6741 66.2664 66.4058 67.0157 67.0401 68.0695 68.3635 68.8432 68.8760 69.0010 70.0288 70.1376 71.2993 72.3513 72.3900 73.1334 73.6467 75.3037 75.5682 76.1715 78.6115 79.6138 79.6967 80.1463 80.5317 80.7255 81.0907 82.3991 83.6485 84.6975 84.7802 85.7415 86.1517 89.0393 90.7091 92.8526 94.7723 96.4188 96.4796 97.3792 98.2737 98.9502 98.9601 99.3874 100.6643 100.8776 101.3171 101.3831 101.6024 101.8046 102.9694 103.5176 104.2810 105.4921 105.7905 106.9091 107.1038 107.7010 108.1135 108.5423 109.0748 109.3093 109.6234 110.7527 111.6696 112.4804 113.1098 113.4702 113.6402 113.6634 114.4894 115.2174 115.7428 115.9416 117.1180 118.0792 118.8845 119.1106 119.9285 120.9152 121.5454 121.6279 122.8026 123.9470 124.0742 125.1132 125.1503 125.2594 126.1005 126.5440 127.6990 128.0918 129.6529 129.8527 129.9106 130.6262 130.7429 132.0881 133.0743 133.4177 133.4269 134.0011 135.2300 135.6507 136.9662 137.1490 137.5010 137.6463 139.9454 141.4117 141.4196 142.2267 142.4920 142.9686 142.9830 143.5003 148.0067 148.5784 149.7270 150.0676 150.5527 150.7470 151.1155 152.6574 153.3638 153.4200 155.8802 156.7403 156.7841 156.9038 162.8138 163.6935 164.2349 164.3249 164.5122 165.8040 176.4729 177.5162 182.1849 182.4845 184.1500 184.2710 185.4260 186.3605 187.3354 187.7916 188.9152 190.1860 190.8273 191.4114 197.1473 197.9719 198.6775 200.6781 200.7630 201.0073 201.2975 201.6577 202.9536 204.6333 204.6358 208.3607 211.2254 212.4695 217.4945 226.4821 227.9909 410.4958 414.0318 474.2608 475.4835 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C H H H C H H H O H O H 1.063945 -0.780899 0.301672 0.265016 0.301672 -0.780899 0.301672 0.265016 0.301672 -0.781807 0.162375 -0.781808 0.162373 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C H H H C H H H O H O H 1.272889 0.429484 -0.257442 -0.237290 -0.257438 0.429484 -0.257441 -0.237290 -0.257439 0.408173 -0.721931 0.408173 -0.721931 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C H H H C H H H O H O H 32.9361 6.7809 0.6983 0.7350 0.6983 6.7809 0.6983 0.7350 0.6983 8.7818 0.8376 8.7818 0.8376 34.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0639 -0.7809 0.3017 0.2650 0.3017 -0.7809 0.3017 0.2650 0.3017 -0.7818 0.1624 -0.7818 0.1624 3.3032 3.7095 1.0565 1.0702 1.0565 3.7095 1.0565 1.0702 1.0565 1.5476 1.0714 1.5476 1.0714 3.3032 3.7095 1.0565 1.0702 1.0565 3.7095 1.0565 1.0702 1.0565 1.5476 1.0714 1.5476 1.0714 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9646 0.9646 0.4877 0.4877 0.8993 0.9595 0.8993 0.8993 0.9595 0.8993 1.0777 1.0777 0 1 0 5 0 9 0 11 1 2 1 3 1 4 5 6 5 7 5 8 9 10 11 12