Orca 3.0.3 RELEASE 1 2 3 4 5 6 16s14p6d 14s10p1d 12s6p1d 5s 12s6p1d 12s6p1d 9s8p3d 7s6p1d 5s4p1d 3s 5s4p1d 5s4p1d 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 Se S S C H H C H C C H H C H C N H H N H H O O O O C H H H C H H H H H 1 2 2 3 4 4 3 4 3 3 4 4 3 4 3 5 4 4 5 4 4 6 6 6 6 3 4 4 4 3 4 4 4 4 4 331.18659999999977 AuxInfo=1/0/N:26,30,4,10,7,13,9,15,16,19,22,24,23,25,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:7.3,8.3,9.4,10.4,11.1,12.1,13.1,14.1/rA:35nSeSSCHHCHC3CHHCHC3N4HHN4HHO1O1O1O1CHHHCHHHHH/rB:s1;s1;s2;s4;s4;s4;s7;s7;s3;s10;s10;s10;s13;s13;s7;s16;s16;s13;s19;s19;s9;s15;s9;s15;s1;s26;s26;s26;s1;s30;s30;s30;s16;s19;/rC:.4973,-1.2556,.0459;2.5626,.0767,.6358;-1.5207,-2.5899,-.6544;1.8072,1.7288,.3109;1.4281,2.1653,1.2318;.96,1.5991,-.3694;2.7973,2.7175,-.2918;3.5456,3.0247,.4361;2.0082,3.9562,-.8998;-2.7183,-1.5873,.3237;-2.7597,-1.9319,1.3547;-2.3999,-.5386,.3302;-4.1272,-1.6842,-.2311;-4.4964,-2.7077,-.198;-5.09,-.6911,.5527;3.502,2.087,-1.4755;2.9828,2.4769,-2.236;4.4507,2.3944,-1.5497;-4.1492,-1.2059,-1.6715;-4.7578,-1.7589,-2.2405;-4.5543,-.2979,-1.5646;1.5491,4.7318,-.0686;-5.3,-1.0082,1.7199;1.9461,3.9057,-2.1579;-5.4469,.2861,-.1537;1.6132,-2.6828,-.7189;1.1364,-3.6366,-.5102;1.661,-2.5022,-1.7908;2.6009,-2.6137,-.2737;.3717,-1.9441,1.8913;-.2354,-1.2312,2.4456;-.1079,-2.918,1.8516;1.3748,-1.9822,2.3046;3.4777,1.0889,-1.419;-3.2363,-1.2044,-2.0796; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 IntName sp_Se_cys2 HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 470 ENuc 2021.6157938124 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 8.436e-06 Time for diagonalization 0.092 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.079 sec Total time needed 0.172 sec 34 16 16 6 1 1 6 1 6 6 1 1 6 1 6 7 1 1 7 1 1 8 8 8 8 6 1 1 1 6 1 1 1 1 1 331.18659999999977 AuxInfo=1/0/N:26,30,4,10,7,13,9,15,16,19,22,24,23,25,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:7.3,8.3,9.4,10.4,11.1,12.1,13.1,14.1/rA:35nSeSSCHHCHC3CHHCHC3N4HHN4HHO1O1O1O1CHHHCHHHHH/rB:s1;s1;s2;s4;s4;s4;s7;s7;s3;s10;s10;s10;s13;s13;s7;s16;s16;s13;s19;s19;s9;s15;s9;s15;s1;s26;s26;s26;s1;s30;s30;s30;s16;s19;/rC:.4973,-1.2556,.0459;2.5626,.0767,.6358;-1.5207,-2.5899,-.6544;1.8072,1.7289,.3109;1.4281,2.1653,1.2318;.96,1.5991,-.3694;2.7973,2.7175,-.2918;3.5456,3.0247,.4361;2.0082,3.9563,-.8998;-2.7183,-1.5873,.3237;-2.7597,-1.9319,1.3547;-2.3999,-.5386,.3302;-4.1272,-1.6842,-.2311;-4.4964,-2.7077,-.198;-5.09,-.6911,.5527;3.502,2.087,-1.4755;2.9828,2.4769,-2.236;4.4507,2.3944,-1.5497;-4.1492,-1.2059,-1.6715;-4.7578,-1.7589,-2.2405;-4.5543,-.2979,-1.5646;1.5491,4.7318,-.0686;-5.3,-1.0082,1.7199;1.9461,3.9057,-2.1579;-5.4469,.2861,-.1537;1.6132,-2.6828,-.7189;1.1364,-3.6366,-.5102;1.661,-2.5022,-1.7908;2.6009,-2.6137,-.2737;.3717,-1.9441,1.8913;-.2354,-1.2312,2.4456;-.1079,-2.918,1.8516;1.3748,-1.9821,2.3046;3.4777,1.0889,-1.419;-3.2363,-1.2044,-2.0796; 0 1 d3bj B3LYP/G 6-311+g(d) pal nprocs 2 cosmo SMD true solvent "WATER" scf Maxiter 1000 331.18659999999977 AuxInfo=1/0/N:26,30,4,10,7,13,9,15,16,19,22,24,23,25,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)/CRV:7.3,8.3,9.4,10.4,11.1,12.1,13.1,14.1/rA:35nSeSSCHHCHC3CHHCHC3N4HHN4HHO1O1O1O1CHHHCHHHHH/rB:s1;s1;s2;s4;s4;s4;s7;s7;s3;s10;s10;s10;s13;s13;s7;s16;s16;s13;s19;s19;s9;s15;s9;s15;s1;s26;s26;s26;s1;s30;s30;s30;s16;s19;/rC:.4973,-1.2556,.0459;2.5626,.0767,.6358;-1.5207,-2.5899,-.6544;1.8072,1.7288,.3109;1.4281,2.1653,1.2318;.96,1.5991,-.3694;2.7973,2.7175,-.2918;3.5456,3.0247,.4361;2.0082,3.9562,-.8998;-2.7183,-1.5873,.3237;-2.7597,-1.9319,1.3547;-2.3999,-.5386,.3302;-4.1272,-1.6842,-.2311;-4.4964,-2.7077,-.198;-5.09,-.6911,.5527;3.502,2.087,-1.4755;2.9828,2.4769,-2.236;4.4507,2.3944,-1.5497;-4.1492,-1.2059,-1.6715;-4.7578,-1.7589,-2.2405;-4.5543,-.2979,-1.5646;1.5491,4.7318,-.0686;-5.3,-1.0082,1.7199;1.9461,3.9057,-2.1579;-5.4469,.2861,-.1537;1.6132,-2.6828,-.7189;1.1364,-3.6366,-.5102;1.661,-2.5022,-1.7908;2.6009,-2.6137,-.2737;.3717,-1.9441,1.8913;-.2354,-1.2312,2.4456;-.1079,-2.918,1.8516;1.3748,-1.9822,2.3046;3.4777,1.0889,-1.419;-3.2363,-1.2044,-2.0796; rsolv 1.3000 routf 0.8500 disex 10.0000 nppa 1082 nspa 92 Se S C H N O 1.9000 1.8000 1.7000 1.2000 1.5500 1.5200 Epsilon 78.3550 Refractive Index 1.0000 Potential Evaluation ANALYTIC Solvent: WATER Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Initializing COSMO package done Setting COSMO radii done Setting atoms and making cavity USING 1082 GRID Cholesky decomposition of A done -3924.06055865 2021.61579381 -5945.67635246 -9458.75092306 3513.07457060 -7859.99341661 3935.93285796 1.99698361 89.000021001732 89.000021001732 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 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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 -12337.1722 -2417.1033 -2417.0714 -1576.0321 -1412.5777 -1412.5535 -1412.5156 -519.6869 -519.6600 -519.6258 -519.6191 -391.6124 -391.5398 -279.9157 -279.9039 -278.3631 -278.3210 -277.7246 -277.6727 -277.6394 -277.5927 -215.3336 -215.3012 -214.3746 -159.9052 -159.8725 -159.8266 -159.7898 -159.6745 -159.6476 -158.2168 -158.1542 -158.0315 -59.2037 -59.1793 -59.0850 -59.0605 -59.0183 -29.0723 -29.0566 -27.1311 -27.1162 -26.4549 -26.4081 -22.5666 -21.6849 -21.5026 -19.5602 -19.1402 -19.0048 -17.3845 -16.6389 -16.2595 -15.8475 -15.8111 -15.3631 -15.3484 -14.4251 -14.3888 -13.3682 -13.2740 -12.7323 -12.3617 -12.3211 -12.2441 -12.0866 -12.0390 -11.9615 -11.8458 -11.7870 -11.7228 -11.0333 -10.9749 -10.5752 -10.5327 -10.4195 -9.8216 -9.6832 -9.3565 -8.8975 -8.0120 -8.0003 -7.7226 -7.7084 -7.3282 -7.2923 -6.5105 -6.4745 -6.1394 -1.8215 -0.5772 -0.0776 0.0066 0.1921 0.3261 0.3953 0.5961 0.6255 0.7860 0.9495 0.9656 1.1314 1.1971 1.3723 1.5134 1.5539 1.6339 1.7589 1.9416 2.0169 2.0631 2.1887 2.2345 2.3464 2.4324 2.6636 2.7005 2.7613 2.8958 2.9823 3.1255 3.2026 3.2403 3.3169 3.4772 3.5427 3.6570 3.6669 3.8041 3.8617 3.9336 4.0801 4.1312 4.1812 4.2505 4.3045 4.4898 4.5353 4.6240 4.6804 4.7234 4.9629 5.0186 5.1393 5.2322 5.2598 5.4050 5.5116 5.5812 5.7007 5.7561 5.8748 6.0497 6.1511 6.1884 6.3024 6.3686 6.4624 6.5956 6.6635 6.8355 6.9798 7.1075 7.2091 7.2458 7.3669 7.4331 7.5006 7.5446 7.6590 7.7210 7.8725 7.9812 8.0395 8.2352 8.4759 8.6021 8.6305 8.6997 8.7463 8.9202 9.0244 9.0442 9.1943 9.3112 9.4972 9.6357 9.9220 10.0634 10.3156 10.3562 10.5572 10.6911 11.0076 11.2658 11.4006 11.6268 11.6568 12.0032 12.5846 12.6729 12.8320 13.1426 13.5379 13.6442 13.6923 13.8513 14.0417 14.4156 14.5558 14.8654 14.9731 15.0083 15.4035 15.4981 15.6473 15.8739 15.9921 16.1195 16.2642 16.5114 16.6766 16.9251 17.0303 17.1494 17.2886 17.3747 17.4331 17.8307 17.9429 18.1650 18.2756 18.6164 18.8074 19.0157 19.1485 19.4018 19.4968 19.6638 19.8892 19.9967 20.1647 20.2979 20.4451 20.8417 20.9220 21.0086 21.2015 21.4680 21.7625 21.9595 22.1500 22.4965 22.8415 22.9906 23.3674 23.4360 23.5894 23.8385 24.3232 24.5184 24.9762 25.3550 26.0039 26.2255 26.5896 26.7268 26.9325 27.3535 27.6635 27.9445 28.4135 28.5903 29.1402 30.0845 30.2489 30.9553 31.0397 31.5815 31.6245 31.7028 32.1393 32.2525 32.5343 32.6376 32.7328 32.8741 33.4246 33.4858 35.0319 35.8338 36.3185 36.5914 36.6928 36.7736 38.5631 38.6725 39.2986 39.4127 39.8693 40.3323 41.5243 41.9141 42.1663 42.4606 43.2273 43.3480 43.6325 44.0888 44.2670 44.4311 44.5497 45.1164 45.4936 45.6386 45.8427 45.9793 46.4513 46.7213 47.0021 47.1992 47.3710 47.5173 47.8150 48.5270 48.9719 49.7536 49.9424 50.6729 51.3573 52.5557 53.3592 53.4131 54.0576 54.2580 55.3910 55.6786 55.8118 55.8658 56.1722 56.1946 58.2503 58.4463 59.1394 59.1506 60.4921 60.6827 61.0172 61.5789 63.2719 63.6117 63.9712 66.6627 67.2228 67.6969 68.2049 69.1028 69.5007 69.7989 69.9066 70.7914 71.0862 71.5878 72.1169 72.2156 72.5944 73.1506 73.2554 76.0685 76.1631 77.2062 77.2292 77.5247 77.6972 78.6585 78.8644 79.5374 79.5442 79.8599 79.9372 80.1550 81.8540 81.9800 82.6040 82.7036 82.9823 84.7621 85.0529 85.3259 85.7964 86.8623 87.0081 87.2237 87.3896 87.4379 87.8225 89.0025 89.0765 89.2445 89.2879 93.0997 93.1414 93.7705 93.8539 94.8694 94.9599 99.1323 99.1654 103.4627 103.5197 107.5240 107.6996 109.4335 109.6585 109.7601 110.0931 110.4657 110.6186 110.9371 113.0476 113.2373 115.0039 117.0461 122.4813 122.6537 137.3223 137.3904 138.0903 138.1800 139.3348 139.4007 141.0796 141.0879 152.0484 152.0870 159.3648 159.3782 201.9443 214.9232 215.3624 225.7390 226.9403 227.4569 472.4866 472.8915 473.9971 475.1660 476.2018 476.5818 637.3089 638.3008 639.3611 639.4554 644.5416 644.7548 649.7403 649.8015 961.7389 961.8344 1359.0281 1359.0906 1361.1477 1361.2081 1405.4130 5145.0576 5145.5456 8238.6567 8240.0593 8240.5517 28997.7830 -0.0000000 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 Se S S C H H C H C C H H C H C N H H N H H O O O O C H H H C H H H H H -0.224256 -0.193488 -0.067813 -0.436873 0.323349 0.301921 -0.593004 0.329739 0.253202 -0.367792 0.322636 0.311989 -0.712557 0.333340 0.236724 -0.497158 0.473317 0.466504 -0.453614 0.464567 0.473196 -0.526291 -0.535805 -0.549244 -0.553587 -0.699610 0.303772 0.330544 0.318225 -0.666346 0.322067 0.324117 0.322814 0.434722 0.430697 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 Se S S C H H C H C C H H C H C N H H N H H O O O O C H H H C H H H H H 0.625212 -0.056617 -0.057232 -0.489171 0.191557 0.189276 -0.197984 0.210903 -0.107611 -0.498426 0.192802 0.192911 -0.197289 0.213278 -0.105852 -0.255813 0.329111 0.325512 -0.250853 0.326082 0.329012 -0.366086 -0.369646 -0.421773 -0.415516 -0.540494 0.186848 0.188114 0.186578 -0.544409 0.186654 0.189532 0.187022 0.308982 0.315390 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 Se S S C H H C H C C H H C H C N H H N H H O O O O C H H H C H H H H H 34.2243 16.1935 16.0678 6.4369 0.6767 0.6981 6.5930 0.6703 5.7468 6.3678 0.6774 0.6880 6.7126 0.6667 5.7633 7.4972 0.5267 0.5335 7.4536 0.5354 0.5268 8.5263 8.5358 8.5492 8.5536 6.6996 0.6962 0.6695 0.6818 6.6663 0.6779 0.6759 0.6772 0.5653 0.5693 34.0000 16.0000 16.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 7.0000 1.0000 1.0000 7.0000 1.0000 1.0000 8.0000 8.0000 8.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2243 -0.1935 -0.0678 -0.4369 0.3233 0.3019 -0.5930 0.3297 0.2532 -0.3678 0.3226 0.3120 -0.7126 0.3333 0.2367 -0.4972 0.4733 0.4665 -0.4536 0.4646 0.4732 -0.5263 -0.5358 -0.5492 -0.5536 -0.6996 0.3038 0.3305 0.3182 -0.6663 0.3221 0.3241 0.3228 0.4347 0.4307 3.6633 1.8858 1.7216 2.7607 0.8433 0.8559 3.9582 0.8575 3.9873 2.6206 0.8465 0.8444 3.9444 0.8533 3.9879 2.6726 0.7849 0.7752 2.6407 0.7803 0.7828 1.6541 1.6543 1.6358 1.6306 3.3649 0.8674 0.8533 0.8558 3.2213 0.8569 0.8631 0.8511 0.8155 0.8233 3.6633 1.8858 1.7216 2.7607 0.8433 0.8559 3.9582 0.8575 3.9873 2.6206 0.8465 0.8444 3.9444 0.8533 3.9879 2.6726 0.7849 0.7752 2.6407 0.7803 0.7828 1.6541 1.6543 1.6358 1.6306 3.3649 0.8674 0.8533 0.8558 3.2213 0.8569 0.8631 0.8511 0.8155 0.8233 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8890 0.8336 -0.1080 0.1025 0.1053 0.9522 0.8140 0.2186 0.6936 0.1230 0.1082 0.4449 0.3057 0.9345 0.9733 0.7257 -0.2338 -0.1004 0.9428 0.9009 0.9359 0.1440 -0.1064 1.6306 1.5280 0.9629 0.9263 0.6966 -0.2069 -0.1034 0.9397 0.8718 0.9306 -0.1074 1.6413 1.5487 0.6829 0.7404 0.7173 0.7432 0.6744 0.7279 0.8619 0.8694 0.8733 0.8678 0.8808 0.8498 0 1 0 2 0 3 0 6 0 9 0 25 0 29 1 2 1 3 1 6 1 33 2 9 2 12 3 4 3 5 3 6 3 15 3 23 6 7 6 8 6 15 6 23 8 15 8 21 8 23 9 10 9 11 9 12 9 18 9 24 12 13 12 14 12 18 14 18 14 22 14 24 15 16 15 17 15 33 18 19 18 20 18 34 25 26 25 27 25 28 29 30 29 31 29 32 -0.074902549 -3924.135461194968 -2.52253 7.92215 5.39962 4.20628 -10.58768 -6.38140 -3.66562 0.23924 -3.42638 9.03428 22.96332