Orca 3.0.3 RELEASE 1 2 3 4 5 75s36p10d2f 19s6p3d2f 6s3p2d 42s17p3d2f 19s6p3d2f 7s6p4d2f 5s4p3d2f 4s3p2d 6s5p3d2f 5s4p3d2f 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C H H H C H H H S H O H 1 2 3 3 3 2 3 3 3 4 3 5 3 151.0458 AuxInfo=1/0/N:2,6,12,10,1/E:(1,2)/rA:13nSeCHHHCHHHSHOH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s1;s12;/rC:.2978,.0002,-.3281;.4105,1.4844,.9367;1.4306,1.4954,1.3026;.179,2.3858,.3778;-.3248,1.3316,1.7178;.4106,-1.4842,.9365;-.3249,-1.3317,1.7174;.1795,-2.3855,.3774;1.4307,-1.495,1.3026;-2.1827,.0002,-.0627;-2.3629,-.0008,-1.3944;2.279,.0001,-.3861;2.5186,.0004,-1.3187; Method Hartree-Fock(GTOs) IntName opt_se-met_OH-SH HFTyp RHF Charge 0 Mult 1 NEL 78 Dim 431 ENuc 496.1613579998 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 2.310e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.094 sec Total time needed 0.261 sec 34 6 1 1 1 6 1 1 1 16 1 8 1 151.0458 AuxInfo=1/0/N:2,6,12,10,1/E:(1,2)/rA:13nSeCHHHCHHHSHOH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s1;s12;/rC:.2978,.0002,-.3281;.4105,1.4844,.9367;1.4307,1.4954,1.3026;.179,2.3858,.3778;-.3248,1.3316,1.7178;.4106,-1.4842,.9365;-.3249,-1.3317,1.7174;.1795,-2.3855,.3774;1.4307,-1.495,1.3026;-2.1827,.0002,-.0627;-2.3629,-.0008,-1.3944;2.279,.0001,-.3861;2.5186,.0004,-1.3187; 0 1 LPNO-CCSD aug-cc-pVTZ cc-pVTZ/C NumGrad TIGHTSCF pal nprocs 4 method FrozenCore FC_ELECTRONS scf Maxiter 1000 -0.36353 1.07087 0.70733 -0.00128 0.00128 0.00000 7.06983 -7.00488 0.06495 0.71031 1.80546 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C H H H C H H H S H O H 1.139926 0.375553 -0.261583 -0.243168 -0.272091 0.375553 -0.272137 -0.243150 -0.261594 0.766006 -0.795934 0.414283 -0.721662 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C H H H C H H H S H O H 33.1425 6.7575 0.7006 0.7005 0.7036 6.7575 0.7036 0.7006 0.7006 16.5823 0.9303 8.7944 0.8260 34.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 16.0000 1.0000 8.0000 1.0000 0.8575 -0.7575 0.2994 0.2995 0.2964 -0.7575 0.2964 0.2994 0.2994 -0.5823 0.0697 -0.7944 0.1740 3.5137 3.6735 1.0749 1.0326 1.0319 3.6734 1.0318 1.0326 1.0749 1.8556 1.0895 1.5678 1.0709 3.5137 3.6735 1.0749 1.0326 1.0319 3.6734 1.0318 1.0326 1.0749 1.8556 1.0895 1.5678 1.0709 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9606 0.9606 0.7874 0.4537 0.8851 0.9381 0.9135 0.9135 0.9381 0.8851 1.1048 1.0674 0 1 0 5 0 9 0 11 1 2 1 3 1 4 5 6 5 7 5 8 9 10 11 12 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C H H H C H H H S H O H 0.857503 -0.757468 0.299355 0.299462 0.296350 -0.757476 0.296431 0.299425 0.299359 -0.582302 0.069728 -0.794400 0.174033 151.0458 AuxInfo=1/0/N:2,6,12,10,1/E:(1,2)/rA:13nSeCHHHCHHHSHOH/rB:s1;s2;s2;s2;s1;s6;s6;s6;s1;s10;s1;s12;/rC:.2978,.0002,-.3281;.4105,1.4844,.9367;1.4306,1.4954,1.3026;.179,2.3858,.3778;-.3248,1.3316,1.7178;.4106,-1.4842,.9365;-.3249,-1.3317,1.7174;.1795,-2.3855,.3774;1.4307,-1.495,1.3026;-2.1827,.0002,-.0627;-2.3629,-.0008,-1.3944;2.279,.0001,-.3861;2.5186,.0004,-1.3187; -2952.68063518 496.16135800 -3448.84199318 -5092.71899700 1643.87700382 -5904.93066377 2952.25002858 2.00014586 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 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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 -12542.8758 -2501.0301 -1652.7734 -1478.6689 -1478.6241 -1478.6067 -558.6103 -306.8498 -306.8494 -244.9368 -242.5344 -183.2463 -183.1505 -183.0605 -179.4353 -179.4081 -179.3887 -74.2210 -74.1239 -74.0049 -73.9031 -73.8510 -35.0480 -29.1699 -26.6460 -24.8076 -22.6737 -18.0201 -17.1775 -16.5577 -16.4248 -15.8235 -14.4657 -14.4141 -13.3119 -12.6699 -12.3310 -9.2378 -8.8650 0.7711 0.9570 0.9642 1.1812 1.5108 1.5822 1.6255 1.7645 1.9544 2.4169 2.7600 2.8451 3.2199 3.3360 3.6050 3.6528 3.6580 3.7971 3.9362 3.9630 4.2645 4.3188 4.4691 4.7856 4.8828 5.1292 5.3715 5.4972 5.7715 5.8547 6.1015 6.3998 7.1430 7.3402 7.3597 7.8110 7.8460 8.1684 8.3196 8.5212 8.8164 8.9775 9.1010 9.4159 9.4615 9.4996 9.7771 9.8720 10.0948 10.1090 10.3929 10.4679 10.6432 10.6665 10.9137 10.9368 11.0847 11.3164 11.4523 11.4811 11.7651 11.8468 11.9878 12.1162 12.3822 12.5340 12.5562 12.9693 13.4161 13.4409 13.5110 13.8438 13.9749 14.4155 14.4683 14.6571 14.7333 14.8459 15.5260 15.7060 15.7936 16.3904 16.9129 17.0520 17.9678 18.0730 18.3228 18.4491 18.9099 19.6205 19.7166 19.9381 20.0336 20.1760 20.5225 20.9886 21.0173 21.3063 21.4149 21.6934 22.1766 22.5469 22.6046 22.6947 22.8713 22.9650 23.2272 23.2675 23.5132 23.7163 23.7661 24.3850 24.4397 24.6514 24.7985 25.0979 25.2235 25.7497 25.9031 25.9109 26.0539 26.1642 26.5190 27.0092 27.1164 27.5160 27.5207 27.9553 28.0188 28.2420 28.2890 29.2240 29.3554 29.6832 29.7838 29.8394 29.9404 30.2695 30.3729 30.5596 31.2720 31.5346 31.5908 31.6808 31.9863 32.1629 32.1991 32.6757 32.7494 33.4538 33.6328 33.9453 34.5136 34.6881 34.6893 35.2210 35.6565 35.9281 36.1398 36.1540 36.4586 36.6655 36.9485 37.4279 37.5199 37.8175 38.0387 38.1157 38.3535 38.5833 38.9345 39.4444 40.1931 40.5728 40.8185 41.5226 41.8333 42.2560 42.5035 42.6080 43.2150 43.6530 43.9358 44.4155 44.5621 45.4116 45.4929 45.6758 45.8106 46.0754 46.2090 46.6900 46.7618 47.0072 47.2140 48.0044 48.0128 48.3543 48.3575 48.5848 48.9771 49.1511 49.5750 50.0398 50.2725 50.3908 51.0359 52.8287 52.9094 53.2229 53.3824 54.1538 54.4775 54.7408 54.7934 56.3581 56.5316 57.6583 58.3597 58.6325 59.0654 59.4616 59.9767 60.0292 60.2456 60.4837 60.9224 61.2305 61.3807 61.9737 62.3861 62.5849 63.1743 63.7262 63.8555 65.0647 65.1902 65.8243 66.2412 66.8552 67.3368 67.6740 67.9490 68.7536 69.4369 69.5648 69.9931 70.4142 70.6219 70.7482 71.2817 71.5340 72.1386 72.9775 73.3682 73.9893 74.5103 76.1031 77.3421 77.5148 79.2018 79.2818 80.1248 80.8960 82.3787 82.7918 85.0637 85.6532 86.6629 90.5023 91.1537 92.3087 94.1865 95.5027 95.6227 95.9647 96.7856 97.3999 97.8980 98.2223 98.9934 99.1550 99.9197 100.6756 100.8542 101.3928 101.7283 102.4972 102.9186 104.2673 105.1262 105.5373 106.0935 106.6679 107.3991 107.5472 108.3148 108.6273 109.2239 109.6061 110.4357 110.7274 111.6613 112.1613 112.8210 113.2961 113.4748 113.9908 114.0600 114.7147 114.9476 115.4917 117.0035 117.6119 118.6143 118.7197 119.5285 120.1736 120.8973 121.8418 122.6941 123.2954 123.4966 123.6526 124.5060 125.0854 125.4565 125.5967 126.1291 128.1600 128.2796 129.2492 129.9498 130.3342 130.5312 131.4485 133.1694 133.1707 134.2518 135.0157 135.7442 135.9337 136.4159 137.1090 138.2480 139.5591 140.7452 140.7519 141.6916 142.3021 142.6126 143.2225 143.2967 148.3434 149.0025 149.6192 149.9330 150.2317 151.2883 152.8730 154.8445 155.4032 156.4605 156.4752 162.5594 163.0726 163.6231 163.8507 164.2381 165.5237 176.3461 182.0324 182.8834 183.5487 184.2161 186.0377 186.5927 188.7108 189.9048 197.9509 198.3691 200.0921 200.5918 201.8740 203.8464 204.1147 209.8278 214.6084 226.0044 406.7676 474.1982 474.3897 -2952.680635182 -2953.733310394 0.013773954 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C H H H C H H H S H O H 0.679559 -0.807305 0.302388 0.306951 0.310962 -0.807298 0.311029 0.306912 0.302399 -0.517893 0.094414 -0.634778 0.152661 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C H H H C H H H S H O H 1.111908 0.340178 -0.260088 -0.238613 -0.267903 0.340177 -0.267945 -0.238597 -0.260100 0.770870 -0.778647 0.457330 -0.708569 0 1 2 3 4 5 6 7 8 9 10 11 12 Se C H H H C H H H S H O H 33.3204 6.8073 0.6976 0.6930 0.6890 6.8073 0.6890 0.6931 0.6976 16.5179 0.9056 8.6348 0.8473 34.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 16.0000 1.0000 8.0000 1.0000 0.6796 -0.8073 0.3024 0.3070 0.3110 -0.8073 0.3110 0.3069 0.3024 -0.5179 0.0944 -0.6348 0.1527 4.0302 3.8315 1.0577 1.0063 1.0029 3.8315 1.0028 1.0063 1.0577 2.5044 1.0879 2.0907 1.0978 3.4689 3.4442 0.9941 0.9431 0.9433 3.4441 0.9432 0.9432 0.9941 1.7740 1.0009 1.6032 1.0136 0.5613 0.3874 0.0636 0.0631 0.0596 0.3874 0.0596 0.0631 0.0636 0.7304 0.0870 0.4875 0.0843 0.9183 0.9183 0.7527 0.5407 0.8218 0.8639 0.8397 0.8397 0.8639 0.8218 1.0032 0.9905 0 1 0 5 0 9 0 11 1 2 1 3 1 4 5 6 5 7 5 8 9 10 11 12 -2953.733310394361 -0.36353 1.03656 0.67303 -0.00128 0.00128 0.00000 7.06983 -7.03878 0.03105 0.67375 1.71253 MDCI