Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 14s10p6d 8s4p1d 4s 4s2p1d 5s4p3d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 C Se C O H H H H H H 1 2 1 3 4 4 4 4 4 4 118.98079999999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:10nCSe3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.4074,-.0906,.336;-.0842,.9621,-.6557;1.4442,.0262,.1429;-.1702,.3986,-2.1781;-1.2685,-1.1456,.1005;-2.4004,.217,.0099;-1.3163,.0714,1.4103;1.4843,.1879,1.2204;1.3618,-1.0384,-.0752;2.3567,.4116,-.311; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 271 RIJ-ON(X) (HFX calculated with O(N)) on functions 271 RIJ-COSX (HFX calculated with COS-X)) on IntName C2H6OSe_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 89 ENuc 299.9040134222 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 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 9.955e-03 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec 6 34 6 8 1 1 1 1 1 1 118.98079999999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:10nCSe3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.4074,-.0906,.336;-.0842,.9621,-.6557;1.4442,.0262,.1429;-.1702,.3986,-2.1781;-1.2685,-1.1456,.1005;-2.4004,.217,.0099;-1.3163,.0714,1.4103;1.4843,.1879,1.2204;1.3618,-1.0384,-.0752;2.3567,.4116,-.311; 0 1 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 0.00 0.00 0.00 0.00 0.00 0.00 154.04 189.06 238.18 253.39 288.47 574.64 577.98 890.07 925.74 944.54 967.16 1006.43 1362.21 1382.11 1496.63 1508.49 1508.73 1524.74 3121.64 3122.51 3231.29 3233.32 3236.90 3237.27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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-0.320169 -0.065668 -0.107463 0.296273 -0.024747 -0.139556 0.281761 0.109055 -0.278304 0.026320 0.285913 -0.248076 0.027738 -0.062929 -0.191066 0.072221 0.009294 -0.006809 0.022861 0.042449 0.192331 -0.395477 -0.023920 0.031774 0.143634 -0.018863 -0.323495 0.078341 -0.092203 -0.372722 -0.206973 -0.208444 -0.151774 -0.216203 0.178081 0.183384 0.106708 0.010229 0.321146 0.111281 0.026888 0.357463 -0.098454 0.114501 0.088256 0.006698 -0.106017 -0.011270 0.103899 0.127549 0.091732 -0.037895 0.260074 -0.136671 -0.364541 0.041365 0.264017 -0.053007 0.300713 0.123615 0.014679 0.274667 0.055845 -0.047726 0.288785 0.074697 0.407370 0.074900 0.240112 0.055161 0.312118 0.149112 -0.159416 -0.100908 0.096926 -0.044300 0.062867 -0.050094 0.385862 -0.212814 0.187383 0.007303 -0.012030 -0.010750 -0.099890 -0.085745 0.075722 -0.171672 -0.128179 0.104633 -0.123570 -0.101317 0.092780 0.417453 -0.267492 0.192569 0.271707 -0.186994 0.112364 0.362003 -0.225741 0.128841 -0.321758 -0.244567 0.241567 0.091945 0.029462 -0.027664 -0.145083 0.096388 -0.089474 -0.017238 -0.004908 -0.002630 -0.238858 -0.210455 0.135869 -0.284895 -0.232779 0.145507 -0.397541 -0.327130 0.259117 -0.230472 0.149223 -0.094084 -0.116024 0.084129 -0.030213 -0.098246 0.072721 -0.019767 0.061456 -0.040483 0.036363 -0.011213 -0.000517 0.000833 0.053254 0.045657 -0.044949 0.010228 0.000392 -0.000653 -0.339119 -0.091591 0.031204 0.278385 0.355317 -0.270024 -0.287699 -0.016564 0.060463 -0.297416 -0.006012 -0.022292 -0.349085 0.064052 0.015401 0.344110 -0.332590 0.232692 -0.014939 -0.068522 -0.065278 0.010570 0.000406 0.000230 -0.011536 0.070692 0.071410 -0.027055 -0.002603 -0.005036 -0.289918 -0.187196 0.310157 -0.031750 0.108723 0.155233 0.291659 0.325616 -0.146110 0.352988 -0.315771 0.111011 -0.359498 0.168656 -0.282290 -0.046560 -0.116394 -0.159170 -0.014839 -0.061080 -0.084507 -0.001851 0.001009 -0.032173 0.006782 -0.053581 -0.078854 0.013682 0.052482 0.240088 -0.246657 -0.178785 0.314888 -0.069576 0.067419 0.200338 0.334745 0.350971 -0.171073 -0.346182 0.290351 -0.112599 0.267611 -0.139586 0.251133 0.083895 0.063851 0.173384 -0.026208 -0.059897 -0.071262 0.002895 0.035381 0.060781 0.020681 -0.058440 -0.074754 -0.011925 -0.114820 -0.233337 -0.192166 -0.156017 0.287827 -0.081329 0.046893 0.206654 0.340983 0.340388 -0.157381 -0.385605 0.311384 -0.109783 0.244063 -0.138682 0.260832 0.102416 0.057004 0.194115 -0.078149 0.063955 -0.033700 0.001146 -0.015465 0.006586 0.066709 0.069162 -0.043349 0.000093 0.010128 0.007957 0.371744 0.130329 -0.076260 -0.291858 -0.354349 0.239839 0.248526 -0.033394 -0.045959 -0.245925 -0.052324 -0.012680 -0.382984 0.097871 -0.025001 0.345598 -0.323646 0.195976 0.057526 0.048602 -0.044392 0.001745 0.000043 -0.000117 0.068992 -0.045001 0.037276 -0.001380 -0.000004 0.000224 -0.299690 -0.076752 0.249203 -0.148747 -0.271997 0.250469 -0.290309 -0.267822 0.044542 -0.326476 0.252127 -0.004796 -0.347460 0.051917 -0.213997 -0.209677 0.266351 -0.235017 -0.055704 -0.050106 0.047086 -0.000007 -0.001704 -0.000691 0.063005 -0.043481 0.037592 0.000244 0.003654 0.004955 0.299051 0.078691 -0.273776 0.156087 0.272513 -0.260258 0.296421 0.287723 -0.044844 -0.311624 0.253509 -0.003761 -0.326512 0.050058 -0.223144 -0.203776 0.248137 -0.227730 -0.033685 0.027104 -0.012660 -0.001413 -0.000047 0.000106 -0.029442 -0.029669 0.017100 0.000526 -0.000009 -0.000082 0.104906 -0.050010 0.390879 0.082779 0.108498 -0.252824 0.268494 -0.419725 0.031118 0.225839 0.440229 -0.064821 0.048621 0.055384 -0.401955 0.123885 -0.099998 0.237723 0.004064 0.025744 0.036228 0.000641 0.000130 -0.000117 0.004933 -0.022889 -0.039347 -0.000930 -0.000094 0.000135 -0.355688 0.005439 -0.138660 0.003287 -0.370748 -0.345633 0.290430 0.002836 0.003711 0.263431 -0.033794 -0.034898 -0.345602 -0.041613 0.239995 0.001520 0.395135 0.319660 -0.032651 0.020585 -0.015799 -0.000173 0.001890 -0.000649 0.028091 0.026220 -0.015165 0.000166 -0.001684 0.000293 0.143763 -0.053705 0.403922 0.094497 0.163985 -0.224641 0.243791 -0.409542 0.029500 -0.238288 -0.427190 0.065128 -0.040915 -0.057380 0.392462 -0.137563 0.104770 -0.251240 -0.005895 -0.025963 -0.034593 -0.000024 -0.001850 -0.001350 0.003179 -0.025365 -0.034527 -0.000204 0.001985 -0.001669 0.372458 -0.005422 0.140200 0.002879 0.384728 0.339386 -0.290650 -0.012155 -0.001657 0.284242 0.012849 -0.039903 -0.342532 -0.033940 0.184194 0.011112 0.378964 0.333610 -0.020239 -0.017937 0.016799 -0.000004 -0.000041 -0.000057 0.023996 -0.016367 0.014581 0.000028 0.000146 0.000451 -0.059783 0.394130 0.092749 0.342798 -0.113240 0.118965 -0.041443 -0.066656 -0.413357 -0.008657 -0.067775 -0.427213 0.039966 0.405096 0.086716 -0.317765 -0.141906 0.165511 0.019820 0.017999 -0.018511 0.000001 0.000001 0.000001 0.022883 -0.015812 0.015716 -0.000069 -0.000005 -0.000000 0.062024 -0.396295 -0.094447 -0.341660 0.113351 -0.119316 0.043952 0.070206 0.434087 -0.008613 -0.068645 -0.430905 0.040496 0.391644 0.084730 -0.304032 -0.136292 0.159104 -0.018135 -0.015516 -0.040666 -0.000024 0.000008 0.000032 -0.025239 0.022167 0.074336 -0.000113 -0.000021 -0.000111 -0.032607 0.199371 0.039092 0.217866 -0.072721 0.065554 0.033020 0.057998 0.380096 -0.024040 -0.100841 -0.661635 -0.034030 -0.324592 -0.054996 0.360315 0.161244 -0.170081 0.034971 0.020943 0.070776 0.000015 0.000037 0.000116 -0.016655 0.008668 0.043403 -0.000002 -0.000067 -0.000453 0.046882 -0.283088 -0.052395 -0.407151 0.135279 -0.126060 -0.055988 -0.102629 -0.666058 -0.015141 -0.059541 -0.385693 -0.015577 -0.146143 -0.022568 0.227567 0.101460 -0.109649 -0.049524 0.063036 0.002363 -0.000112 0.000013 0.000012 -0.027787 -0.041095 0.003979 0.000099 -0.000006 -0.000025 0.077350 -0.588941 -0.136399 0.529917 -0.159459 0.179799 -0.014453 -0.001785 -0.071599 -0.003526 -0.001322 0.032031 0.029343 0.361702 0.077565 0.309771 0.127421 -0.157500 -0.029020 0.040222 0.005351 0.000024 0.000073 0.000015 0.043133 0.067638 -0.000831 -0.000028 -0.000039 -0.000076 0.048161 -0.382943 -0.087282 0.305317 -0.092845 0.104775 -0.012292 -0.006532 -0.081021 0.004131 -0.005202 -0.102060 -0.045433 -0.607867 -0.128795 -0.469503 -0.194943 0.240553 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 154.04 189.06 238.18 253.39 288.47 574.64 577.98 890.07 925.74 944.54 967.16 1006.43 1362.21 1382.11 1496.63 1508.49 1508.73 1524.74 3121.64 3122.51 3231.29 3233.32 3236.90 3237.27 0.000036 0.000101 0.000172 0.002033 0.002011 0.001110 0.001586 0.000249 0.000109 0.001578 0.004150 0.001159 0.000032 0.000332 0.000520 0.000020 0.000149 0.001093 0.000098 0.000078 0.000006 0.000071 0.000013 0.000015 -0.005895 -0.000701 0.000689 -0.000399 0.009960 -0.001333 0.001276 0.012762 -0.002653 0.044773 0.003603 -0.003989 0.004819 -0.041347 0.016672 -0.017714 0.014540 -0.024173 0.036988 0.007595 -0.012639 -0.015726 -0.000734 0.001128 0.010438 -0.000657 0.000286 -0.002898 0.020459 -0.033920 0.003796 0.014743 0.062595 0.002429 -0.028167 0.018971 -0.005645 0.000060 0.000153 -0.001127 0.015177 -0.009997 0.022729 0.000961 -0.001414 -0.004339 -0.000837 0.000740 0.001058 -0.010797 0.005632 0.001118 0.019243 0.026862 0.000734 -0.003239 0.009309 0.008765 0.000391 -0.000727 -0.000691 0.000434 0.002218 0.000586 0.001552 0.008273 -0.003424 0.000635 0.000625 0.000751 0.003538 0.001417 118.98079999999999 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:10nCSe3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.4074,-.0906,.336;-.0842,.9621,-.6557;1.4442,.0262,.1429;-.1702,.3986,-2.1781;-1.2685,-1.1456,.1005;-2.4004,.217,.0099;-1.3163,.0714,1.4103;1.4843,.1879,1.2204;1.3618,-1.0384,-.0752;2.3567,.4116,-.311; -2555.11688061 299.90401342 -2855.02089404 -4149.59151740 1294.57062336 -5107.41309427 2552.29621365 2.00110515 30.000080433124 30.000080433124 60.000160866248 -59.923406090432 -3.260843634781 -63.184249725213 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 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 -12397.0031 -1600.1703 -1435.3406 -1435.3365 -1435.2904 -528.8195 -284.7764 -284.7742 -222.9637 -165.4817 -165.4750 -165.3150 -63.6088 -63.6030 -63.4688 -63.4325 -63.3912 -28.6903 -23.2930 -21.7106 -18.3510 -13.9801 -13.7947 -13.5240 -13.0660 -11.8907 -11.7790 -10.4996 -8.1986 -7.4264 1.2178 1.6670 2.9056 3.5240 4.3907 5.2565 5.3152 5.5894 6.0171 10.1661 11.4968 12.0314 13.2044 13.2759 14.2404 14.5804 15.8675 15.9493 17.4909 18.0262 18.4576 18.7837 23.3867 24.4137 26.7647 26.7849 27.8684 28.2109 28.3209 29.7406 31.2485 32.1783 32.8072 33.9309 35.7007 46.4519 46.8980 47.2622 49.0407 52.7278 52.8296 54.5621 56.5967 57.0696 58.6930 58.9291 61.5879 62.3542 62.5042 63.2705 68.7432 88.5506 89.4863 90.0868 94.8248 96.4802 372.0366 373.5588 696.4057 0.0000000 0 1 2 3 4 5 6 7 8 9 C Se C O H H H H H H -0.841341 0.854103 -0.841744 -0.709064 0.266159 0.267079 0.235895 0.235981 0.266019 0.266913 0 1 2 3 4 5 6 7 8 9 C Se C O H H H H H H -0.495872 0.717548 -0.496145 -0.604236 0.149861 0.150350 0.139230 0.139325 0.149736 0.150201 0 1 2 3 4 5 6 7 8 9 C Se C O H H H H H H 6.8413 33.1459 6.8417 8.7091 0.7338 0.7329 0.7641 0.7640 0.7340 0.7331 6.0000 34.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8413 0.8541 -0.8417 -0.7091 0.2662 0.2671 0.2359 0.2360 0.2660 0.2669 3.6708 3.4135 3.6703 1.7867 0.8944 0.8952 0.9027 0.9026 0.8945 0.8953 3.6708 3.4135 3.6703 1.7867 0.8944 0.8952 0.9027 0.9026 0.8945 0.8953 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9000 0.8944 0.9039 0.8972 0.8985 1.6020 0.8973 0.8945 0.9040 0 1 0 4 0 5 0 6 1 2 1 3 2 7 2 8 2 9 -0.003888396 -2555.100744083715 0.74429 -0.62675 0.11754 -8.12661 8.08766 -0.03895 6.00708 -4.36050 1.64659 1.65124 4.19711 298.15 1.00 125.03 -2555.10074408 0.07968016 0.00324531 0.00141627 0.00141627 -2555.01498608 0.00607785 0.07968016 0.08575801 -2555.01498608 0.00094421 -2555.01404187 0.00000000 0.00546764 0.01210320 0.01918760 0.03675844 -2555.01404187 -0.03675844 -2555.05080031 0.04994378