Entering Gaussian System, Link 0=/share/xacs_apps/g16/g16 Input=gaussian.com Output=gaussian.log Initial command: /share/xacs_apps/g16/l1.exe "/job_dir/opt_ts_xtb_1689366/Gau-138815.inp" -scrdir="/job_dir/opt_ts_xtb_1689366/" Entering Link 1 = /share/xacs_apps/g16/l1.exe PID= 138816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 21-Feb-2024 ****************************************** %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------------- #p opt(ts,calcfc,noeigen,nomicro) external='/share/apps/anaconda3/bin/ python3 /export/home/xacscloud/mlatom_versions/mlatom/interfaces/gauss ian_interface.py' ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/11=9,25=1,30=1,41=9900000,43=2,71=2,140=1/1; 4/20=17,22=2,24=3,113=1,114=1/2; 6/7=2,8=2,9=2,10=2/1; 7/25=1,44=-1/16; 1/5=1,10=4,11=1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/11=9,25=1,30=1,41=9900000,43=2,71=1/1; 4/16=2,20=17,22=1,24=3,113=1,114=1/2; 7/44=-1/16; 1/5=1,11=1,18=20,26=1/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; Leave Link 1 at Wed Feb 21 17:33:13 2024, MaxMem= 0 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l101.exe) ------------------------------------ 13649202-d21e-4272-989a-1459ec184fb1 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.48462 -0.55755 1.43729 C 0.48462 -0.55755 -1.43729 C -0.27596 -1.44978 0.70359 C -0.27596 -1.44978 -0.70359 C -0.27596 1.45086 0.693 C -0.27596 1.45086 -0.693 H 0.37293 -0.50749 2.51768 H 1.44526 -0.21636 1.06867 H 0.37293 -0.50749 -2.51768 H 1.44526 -0.21636 -1.06867 H -1.05536 -2.01444 1.21329 H -1.05536 -2.01444 -1.21329 H 0.51072 1.96708 1.23581 H -1.20625 1.32768 1.23592 H 0.51072 1.96708 -1.23581 H -1.20625 1.32768 -1.23592 Add virtual bond connecting atoms C5 and C1 Dist= 4.30D+00. Add virtual bond connecting atoms C5 and H8 Dist= 4.58D+00. Add virtual bond connecting atoms C6 and C2 Dist= 4.30D+00. Add virtual bond connecting atoms C6 and H10 Dist= 4.58D+00. Add virtual bond connecting atoms H13 and H8 Dist= 4.50D+00. Add atom 8 valence 3 ND= 2 dihedral 13 5 8 1 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 16 NQM= 16 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 IAtWgt= 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Feb 21 17:33:13 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.1 (Enter /share/xacs_apps/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.2729 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.084 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.3831 calculate D2E/DX2 analytically ! ! R6 R(2,6) 2.2729 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0873 calculate D2E/DX2 analytically ! ! R8 R(2,10) 1.084 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4072 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.386 calculate D2E/DX2 analytically ! ! R13 R(5,8) 2.4256 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0863 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(6,10) 2.4256 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0842 calculate D2E/DX2 analytically ! ! R19 R(8,13) 2.3809 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 102.257 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 120.0217 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.6628 calculate D2E/DX2 analytically ! ! A4 A(5,1,7) 104.4961 calculate D2E/DX2 analytically ! ! A5 A(7,1,8) 114.4833 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 102.257 calculate D2E/DX2 analytically ! ! A7 A(4,2,9) 120.0217 calculate D2E/DX2 analytically ! ! A8 A(4,2,10) 120.6628 calculate D2E/DX2 analytically ! ! A9 A(6,2,9) 104.4961 calculate D2E/DX2 analytically ! ! A10 A(9,2,10) 114.4833 calculate D2E/DX2 analytically ! ! A11 A(1,3,4) 122.0386 calculate D2E/DX2 analytically ! ! A12 A(1,3,11) 118.6693 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 117.9049 calculate D2E/DX2 analytically ! ! A14 A(2,4,3) 122.0386 calculate D2E/DX2 analytically ! ! A15 A(2,4,12) 118.6693 calculate D2E/DX2 analytically ! ! A16 A(3,4,12) 117.9049 calculate D2E/DX2 analytically ! ! A17 A(1,5,6) 109.1147 calculate D2E/DX2 analytically ! ! A18 A(1,5,13) 90.7991 calculate D2E/DX2 analytically ! ! A19 A(1,5,14) 91.3039 calculate D2E/DX2 analytically ! ! A20 A(6,5,8) 98.9099 calculate D2E/DX2 analytically ! ! A21 A(6,5,13) 119.9804 calculate D2E/DX2 analytically ! ! A22 A(6,5,14) 120.0514 calculate D2E/DX2 analytically ! ! A23 A(8,5,14) 116.9525 calculate D2E/DX2 analytically ! ! A24 A(13,5,14) 115.1621 calculate D2E/DX2 analytically ! ! A25 A(2,6,5) 109.1147 calculate D2E/DX2 analytically ! ! A26 A(2,6,15) 90.7991 calculate D2E/DX2 analytically ! ! A27 A(2,6,16) 91.3039 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 98.9099 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 119.9804 calculate D2E/DX2 analytically ! ! A30 A(5,6,16) 120.0514 calculate D2E/DX2 analytically ! ! A31 A(10,6,15) 74.6536 calculate D2E/DX2 analytically ! ! A32 A(10,6,16) 116.9525 calculate D2E/DX2 analytically ! ! A33 A(15,6,16) 115.1621 calculate D2E/DX2 analytically ! ! A34 A(1,8,13) 85.235 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,4) 57.9091 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,11) -108.3597 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 172.8312 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,11) 6.5623 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,4) -33.1365 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,11) 160.5947 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -49.4709 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,13) -171.7299 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,14) 73.0783 calculate D2E/DX2 analytically ! ! D10 D(7,1,5,6) -175.2741 calculate D2E/DX2 analytically ! ! D11 D(7,1,5,13) 62.4669 calculate D2E/DX2 analytically ! ! D12 D(7,1,5,14) -52.7249 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,13) 122.0866 calculate D2E/DX2 analytically ! ! D14 D(7,1,8,13) -82.532 calculate D2E/DX2 analytically ! ! D15 D(6,2,4,3) -57.9091 calculate D2E/DX2 analytically ! ! D16 D(6,2,4,12) 108.3597 calculate D2E/DX2 analytically ! ! D17 D(9,2,4,3) -172.8312 calculate D2E/DX2 analytically ! ! D18 D(9,2,4,12) -6.5623 calculate D2E/DX2 analytically ! ! D19 D(10,2,4,3) 33.1365 calculate D2E/DX2 analytically ! ! D20 D(10,2,4,12) -160.5947 calculate D2E/DX2 analytically ! ! D21 D(4,2,6,5) 49.4709 calculate D2E/DX2 analytically ! ! D22 D(4,2,6,15) 171.7299 calculate D2E/DX2 analytically ! ! D23 D(4,2,6,16) -73.0783 calculate D2E/DX2 analytically ! ! D24 D(9,2,6,5) 175.2741 calculate D2E/DX2 analytically ! ! D25 D(9,2,6,15) -62.4669 calculate D2E/DX2 analytically ! ! D26 D(9,2,6,16) 52.7249 calculate D2E/DX2 analytically ! ! D27 D(1,3,4,2) 0.0 calculate D2E/DX2 analytically ! ! D28 D(1,3,4,12) -166.369 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,2) 166.369 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D31 D(1,5,6,2) 0.0 calculate D2E/DX2 analytically ! ! D32 D(1,5,6,10) -25.1714 calculate D2E/DX2 analytically ! ! D33 D(1,5,6,15) -102.5313 calculate D2E/DX2 analytically ! ! D34 D(1,5,6,16) 103.1987 calculate D2E/DX2 analytically ! ! D35 D(8,5,6,2) 25.1714 calculate D2E/DX2 analytically ! ! D36 D(8,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,15) -77.3599 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,16) 128.3701 calculate D2E/DX2 analytically ! ! D39 D(13,5,6,2) 102.5313 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,10) 77.3599 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,16) -154.27 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,2) -103.1987 calculate D2E/DX2 analytically ! ! D44 D(14,5,6,10) -128.3701 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,15) 154.27 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,16) 0.0 calculate D2E/DX2 analytically ! ! D47 D(13,5,8,1) 125.7899 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Feb 21 17:33:13 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484624 -0.557555 1.437292 2 6 0 0.484624 -0.557555 -1.437292 3 6 0 -0.275958 -1.449775 0.703590 4 6 0 -0.275958 -1.449775 -0.703590 5 6 0 -0.275958 1.450864 0.692999 6 6 0 -0.275958 1.450864 -0.692999 7 1 0 0.372925 -0.507490 2.517677 8 1 0 1.445263 -0.216364 1.068674 9 1 0 0.372925 -0.507490 -2.517677 10 1 0 1.445263 -0.216364 -1.068674 11 1 0 -1.055362 -2.014440 1.213289 12 1 0 -1.055362 -2.014440 -1.213289 13 1 0 0.510719 1.967080 1.235813 14 1 0 -1.206253 1.327681 1.235917 15 1 0 0.510719 1.967080 -1.235813 16 1 0 -1.206253 1.327681 -1.235917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.874583 0.000000 3 C 1.383062 2.440885 0.000000 4 C 2.440885 1.383062 1.407181 0.000000 5 C 2.272928 3.024958 2.900658 3.219343 0.000000 6 C 3.024958 2.272928 3.219343 2.900658 1.385999 7 H 1.087297 3.956862 2.144729 3.418408 2.754205 8 H 1.084028 2.705384 2.148765 2.761309 2.425568 9 H 3.956862 1.087297 3.418408 2.144729 3.816365 10 H 2.705384 1.084028 2.761309 2.148765 2.974179 11 H 2.131725 3.394061 1.089087 2.144935 3.589778 12 H 3.394061 2.131725 2.144935 1.089087 4.031097 13 H 2.532796 3.676949 3.546410 4.006875 1.086272 14 H 2.540420 3.682286 2.977093 3.513033 1.084151 15 H 3.676949 2.532796 4.006875 3.546410 2.146080 16 H 3.682286 2.540420 3.513033 2.977093 2.145074 6 7 8 9 10 6 C 0.000000 7 H 3.816365 0.000000 8 H 2.974179 1.825998 0.000000 9 H 2.754205 5.035354 3.754541 0.000000 10 H 2.425568 3.754541 2.137349 1.825998 0.000000 11 H 4.031097 2.452006 3.083361 4.269779 3.833218 12 H 3.589778 4.269779 3.833218 2.452006 3.083361 13 H 2.146080 2.790279 2.380910 4.497908 3.309299 14 H 2.145074 2.739446 3.072878 4.466668 3.837415 15 H 1.086272 4.497908 3.309299 2.790279 2.380910 16 H 1.084151 4.466668 3.837415 2.739446 3.072878 11 12 13 14 15 11 H 0.000000 12 H 2.426579 0.000000 13 H 4.278507 4.929830 0.000000 14 H 3.345602 4.146222 1.832164 0.000000 15 H 4.929830 4.278507 2.471627 3.076732 0.000000 16 H 4.146222 3.345602 3.076732 2.471835 1.832164 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499253 -0.436584 1.437292 2 6 0 0.499253 -0.436584 -1.437292 3 6 0 -0.261329 -1.328804 0.703590 4 6 0 -0.261329 -1.328804 -0.703590 5 6 0 -0.261329 1.571835 0.692999 6 6 0 -0.261329 1.571835 -0.692999 7 1 0 0.387554 -0.386519 2.517677 8 1 0 1.459891 -0.095393 1.068674 9 1 0 0.387554 -0.386519 -2.517677 10 1 0 1.459891 -0.095393 -1.068674 11 1 0 -1.040734 -1.893470 1.213289 12 1 0 -1.040734 -1.893470 -1.213289 13 1 0 0.525348 2.088051 1.235813 14 1 0 -1.191625 1.448652 1.235917 15 1 0 0.525348 2.088051 -1.235813 16 1 0 -1.191625 1.448652 -1.235917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3399419 3.4566034 2.2547764 Leave Link 202 at Wed Feb 21 17:33:13 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9611007330 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Feb 21 17:33:13 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.1 (Enter /share/xacs_apps/g16/l402.exe) External calculation of energy, first and second derivatives. Running external command "/share/apps/anaconda3/bin/python3 /export/home/xacscloud/mlatom_versions/mlatom/interfaces/gaussian_interface.py R" input file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EIn" output file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EOu" message file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EMs" fchk file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EFC" mat. el file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EUF" Recovered energy= -17.8096315123 dipole= 0.062000000000 0.134000000000 0.000000000000 Energy= -17.8096315 NIter= 0. Dipole moment= 0.062000 0.134000 0.000000 Leave Link 402 at Wed Feb 21 17:33:17 2024, MaxMem= 104857600 cpu: 0.0 elap: 4.6 (Enter /share/xacs_apps/g16/l601.exe) Leave Link 601 at Wed Feb 21 17:33:17 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l716.exe) Dipole = 6.20000000D-02 1.34000000D-01 0.00000000D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004055473 0.000220495 -0.008014487 2 6 -0.004055473 0.000220495 0.008014487 3 6 0.006179746 0.010955170 0.005432888 4 6 0.006179746 0.010955170 -0.005432888 5 6 -0.000454856 -0.004660672 -0.009760292 6 6 -0.000454856 -0.004660672 0.009760292 7 1 -0.000921038 0.000044228 -0.006187504 8 1 -0.005605119 -0.001870602 0.001063129 9 1 -0.000921038 0.000044228 0.006187504 10 1 -0.005605119 -0.001870602 -0.001063129 11 1 0.003238051 0.002493151 -0.002543209 12 1 0.003238051 0.002493151 0.002543209 13 1 -0.003018849 -0.005196956 -0.003391531 14 1 0.004637537 -0.001984815 -0.003188605 15 1 -0.003018849 -0.005196956 0.003391531 16 1 0.004637537 -0.001984815 0.003188605 ------------------------------------------------------------------- Cartesian Forces: Max 0.010955170 RMS 0.004861539 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Wed Feb 21 17:33:18 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.019841403 RMS 0.004233423 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03545 -0.01167 0.00148 0.00507 0.00691 Eigenvalues --- 0.01182 0.01255 0.01397 0.01458 0.01699 Eigenvalues --- 0.01714 0.01887 0.02102 0.02154 0.02885 Eigenvalues --- 0.03179 0.03461 0.04148 0.04856 0.05731 Eigenvalues --- 0.05966 0.06535 0.07813 0.08742 0.09389 Eigenvalues --- 0.10950 0.11069 0.16210 0.27772 0.28362 Eigenvalues --- 0.30189 0.31351 0.31732 0.31973 0.32340 Eigenvalues --- 0.32555 0.32719 0.33186 0.35435 0.44586 Eigenvalues --- 0.45001 0.49909 Eigenvectors required to have negative eigenvalues: R6 R2 D19 D20 D5 1 0.59431 0.52197 -0.20997 -0.18622 0.18152 A34 D6 R13 D42 R16 1 0.16998 0.15235 0.14858 -0.13605 0.12999 Eigenvalue 2 is -1.17D-02 should be greater than 0.000000 Eigenvector: R2 R6 D27 D1 D15 1 0.41873 -0.40261 0.27969 -0.21454 -0.21081 D46 A20 A28 D43 A17 1 0.17529 -0.15591 0.15539 0.15192 -0.15160 RFO step: Lambda0=1.766227207D-03 Lambda=-1.16758357D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.05005392 RMS(Int)= 0.00170957 Iteration 2 RMS(Cart)= 0.00185279 RMS(Int)= 0.00072642 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00072642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072642 ITry= 1 IFail=0 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F ClnCor: largest displacement from symmetrization is 3.30D-01 for atom 12. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61361 -0.01894 0.00000 -0.02579 -0.02585 2.58776 R2 4.29521 -0.00999 0.00000 -0.13663 -0.13687 4.15834 R3 2.05469 -0.00604 0.00000 -0.00884 -0.00884 2.04585 R4 2.04852 -0.00564 0.00000 -0.00607 -0.00616 2.04235 R5 2.61361 -0.01850 0.00000 -0.03146 -0.03122 2.58239 R6 4.29521 -0.01083 0.00000 0.18458 0.18421 4.47942 R7 2.05469 -0.00604 0.00000 -0.00896 -0.00896 2.04574 R8 2.04852 -0.00512 0.00000 -0.01272 -0.01294 2.03558 R9 2.65919 -0.00675 0.00000 0.00602 0.00617 2.66535 R10 2.05808 -0.00459 0.00000 -0.00705 -0.00705 2.05103 R11 2.05808 -0.00459 0.00000 -0.00513 -0.00513 2.05295 R12 2.61916 -0.01984 0.00000 -0.03342 -0.03360 2.58556 R13 4.58366 -0.00167 0.00000 -0.01427 -0.01451 4.56915 R14 2.05276 -0.00455 0.00000 -0.00751 -0.00745 2.04530 R15 2.04875 -0.00566 0.00000 -0.00674 -0.00674 2.04201 R16 4.58366 -0.00135 0.00000 0.04661 0.04728 4.63094 R17 2.05276 -0.00607 0.00000 -0.00969 -0.00969 2.04306 R18 2.04875 -0.00566 0.00000 -0.01003 -0.01003 2.03872 R19 4.49927 -0.00161 0.00000 -0.04601 -0.04583 4.45344 A1 1.78472 -0.00386 0.00000 -0.02188 -0.02267 1.76205 A2 2.09477 0.00056 0.00000 0.00635 0.00615 2.10093 A3 2.10596 -0.00113 0.00000 -0.00722 -0.00756 2.09840 A4 1.82380 -0.00090 0.00000 -0.03917 -0.03939 1.78442 A5 1.99811 0.00069 0.00000 0.00390 0.00437 2.00248 A6 1.78472 -0.00430 0.00000 -0.03689 -0.03698 1.74774 A7 2.09477 0.00037 0.00000 -0.00070 -0.00047 2.09431 A8 2.10596 -0.00163 0.00000 0.02031 0.01865 2.12461 A9 1.82380 -0.00018 0.00000 0.02686 0.02671 1.85051 A10 1.99811 0.00109 0.00000 0.01149 0.01014 2.00825 A11 2.12998 0.00051 0.00000 0.00274 0.00020 2.13018 A12 2.07117 0.00005 0.00000 0.01124 0.01197 2.08314 A13 2.05783 -0.00058 0.00000 -0.00320 -0.00260 2.05523 A14 2.12998 0.00098 0.00000 0.00633 0.00423 2.13420 A15 2.07117 -0.00016 0.00000 -0.00395 -0.00364 2.06753 A16 2.05783 -0.00080 0.00000 -0.01305 -0.01243 2.04540 A17 1.90441 -0.00007 0.00000 0.05962 0.05876 1.96317 A18 1.58474 -0.00048 0.00000 -0.01063 -0.01082 1.57392 A19 1.59355 -0.00020 0.00000 -0.04027 -0.03951 1.55404 A20 1.72630 -0.00033 0.00000 0.06048 0.06047 1.78677 A21 2.09405 -0.00072 0.00000 -0.00199 -0.00134 2.09271 A22 2.09529 0.00024 0.00000 -0.00687 -0.00693 2.08837 A23 2.04121 -0.00095 0.00000 -0.03842 -0.03846 2.00274 A24 2.00996 0.00087 0.00000 0.00378 0.00323 2.01319 A25 1.90441 0.00090 0.00000 -0.05630 -0.05695 1.84746 A26 1.58474 -0.00158 0.00000 -0.03975 -0.03925 1.54549 A27 1.59355 -0.00042 0.00000 -0.00424 -0.00320 1.59035 A28 1.72630 0.00027 0.00000 -0.05916 -0.05810 1.66821 A29 2.09405 -0.00040 0.00000 0.01132 0.00885 2.10290 A30 2.09529 0.00013 0.00000 0.02305 0.02107 2.11637 A31 1.30295 -0.00049 0.00000 -0.02547 -0.02528 1.27767 A32 2.04121 -0.00100 0.00000 -0.01212 -0.01232 2.02889 A33 2.00996 0.00077 0.00000 0.00970 0.00815 2.01811 A34 1.48763 -0.00442 0.00000 -0.05346 -0.05338 1.43425 D1 1.01071 0.00250 0.00000 0.10430 0.10470 1.11541 D2 -1.89123 0.00268 0.00000 0.05220 0.05223 -1.83900 D3 3.01647 -0.00119 0.00000 0.04196 0.04204 3.05851 D4 0.11453 -0.00101 0.00000 -0.01014 -0.01043 0.10410 D5 -0.57834 -0.00071 0.00000 0.05066 0.05073 -0.52762 D6 2.80291 -0.00053 0.00000 -0.00144 -0.00175 2.80116 D7 -0.86343 -0.00142 0.00000 0.01559 0.01757 -0.84586 D8 -2.99725 -0.00042 0.00000 0.00817 0.00916 -2.98809 D9 1.27546 -0.00126 0.00000 0.00578 0.00643 1.28189 D10 -3.05911 0.00019 0.00000 0.03662 0.03715 -3.02197 D11 1.09025 0.00119 0.00000 0.02920 0.02874 1.11899 D12 -0.92022 0.00034 0.00000 0.02681 0.02601 -0.89421 D13 2.13081 -0.00201 0.00000 0.00891 0.00871 2.13952 D14 -1.44045 -0.00155 0.00000 0.01796 0.01759 -1.42286 D15 -1.01071 -0.00256 0.00000 0.06324 0.06302 -0.94768 D16 1.89123 -0.00256 0.00000 0.00943 0.00927 1.90051 D17 -3.01647 0.00066 0.00000 0.05693 0.05677 -2.95971 D18 -0.11453 0.00067 0.00000 0.00313 0.00302 -0.11152 D19 0.57834 0.00081 0.00000 -0.02488 -0.02569 0.55265 D20 -2.80291 0.00082 0.00000 -0.07869 -0.07943 -2.88234 D21 0.86343 0.00154 0.00000 0.04041 0.03928 0.90271 D22 2.99725 0.00065 0.00000 0.02280 0.02356 3.02081 D23 -1.27546 0.00136 0.00000 0.03113 0.03089 -1.24456 D24 3.05911 -0.00017 0.00000 0.03429 0.03282 3.09193 D25 -1.09025 -0.00106 0.00000 0.01667 0.01710 -1.07315 D26 0.92022 -0.00035 0.00000 0.02501 0.02443 0.94466 D27 -0.00000 0.00015 0.00000 -0.10963 -0.10981 -0.10981 D28 -2.90369 0.00006 0.00000 -0.05738 -0.05782 -2.96151 D29 2.90369 0.00005 0.00000 -0.05602 -0.05623 2.84746 D30 0.00000 -0.00004 0.00000 -0.00377 -0.00424 -0.00424 D31 -0.00000 -0.00024 0.00000 -0.04987 -0.04945 -0.04945 D32 -0.43932 0.00091 0.00000 -0.02994 -0.03035 -0.46968 D33 -1.78951 0.00133 0.00000 0.03202 0.03217 -1.75734 D34 1.80116 -0.00010 0.00000 -0.08189 -0.08239 1.71876 D35 0.43932 -0.00145 0.00000 -0.03968 -0.03888 0.40044 D36 0.00000 -0.00030 0.00000 -0.01975 -0.01978 -0.01978 D37 -1.35019 0.00013 0.00000 0.04222 0.04274 -1.30744 D38 2.24048 -0.00131 0.00000 -0.07170 -0.07182 2.16866 D39 1.78951 -0.00124 0.00000 -0.02431 -0.02384 1.76567 D40 1.35019 -0.00009 0.00000 -0.00439 -0.00474 1.34544 D41 -0.00000 0.00034 0.00000 0.05758 0.05779 0.05779 D42 -2.69252 -0.00110 0.00000 -0.05633 -0.05678 -2.74930 D43 -1.80116 -0.00006 0.00000 -0.03621 -0.03553 -1.83668 D44 -2.24048 0.00109 0.00000 -0.01628 -0.01643 -2.25691 D45 2.69252 0.00152 0.00000 0.04568 0.04610 2.73862 D46 0.00000 0.00008 0.00000 -0.06823 -0.06847 -0.06847 D47 2.19545 -0.00063 0.00000 0.00676 0.00726 2.20271 Item Value Threshold Converged? Maximum Force 0.019841 0.000450 NO RMS Force 0.004233 0.000300 NO Maximum Displacement 0.202082 0.001800 NO RMS Displacement 0.050472 0.001200 NO Predicted change in Energy=-2.936108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Feb 21 17:33:18 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477229 -0.534014 1.419199 2 6 0 0.521306 -0.593610 -1.449617 3 6 0 -0.308266 -1.389515 0.693720 4 6 0 -0.238408 -1.458540 -0.713301 5 6 0 -0.253346 1.414035 0.702574 6 6 0 -0.322534 1.476929 -0.662446 7 1 0 0.347944 -0.447624 2.490594 8 1 0 1.457560 -0.257045 1.058233 9 1 0 0.420418 -0.567235 -2.527140 10 1 0 1.438611 -0.178423 -1.066877 11 1 0 -1.125642 -1.907503 1.185237 12 1 0 -1.008650 -2.032221 -1.221061 13 1 0 0.552566 1.912477 1.225540 14 1 0 -1.156344 1.266407 1.277435 15 1 0 0.451510 1.976265 -1.228476 16 1 0 -1.253955 1.319616 -1.183613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.869773 0.000000 3 C 1.369381 2.432190 0.000000 4 C 2.431962 1.366540 1.410444 0.000000 5 C 2.200497 3.043460 2.804102 3.202594 0.000000 6 C 3.002792 2.370408 3.171103 2.937115 1.368219 7 H 1.082619 3.946724 2.132259 3.410381 2.650347 8 H 1.080767 2.697991 2.129202 2.730975 2.417892 9 H 3.946888 1.082557 3.403096 2.125674 3.848434 10 H 2.689103 1.077181 2.760077 2.139184 2.920548 11 H 2.123772 3.373605 1.085359 2.143175 3.467922 12 H 3.379857 2.112488 2.137754 1.086372 4.018400 13 H 2.455301 3.665776 3.453552 3.968438 1.082327 14 H 2.435195 3.702835 2.848488 3.497281 1.080585 15 H 3.648609 2.580316 3.949756 3.541084 2.131168 16 H 3.634223 2.623498 3.429009 2.995110 2.137249 6 7 8 9 10 6 C 0.000000 7 H 3.754345 0.000000 8 H 3.022604 1.821874 0.000000 9 H 2.864903 5.019683 3.745234 0.000000 10 H 2.450589 3.730633 2.126648 1.822158 0.000000 11 H 3.938692 2.450849 3.068073 4.238911 3.825850 12 H 3.618970 4.257661 3.798502 2.427810 3.073992 13 H 2.126027 2.685574 2.356657 4.499894 3.226781 14 H 2.121956 2.583125 3.033388 4.508128 3.783798 15 H 1.081143 4.440432 3.350947 2.856026 2.375534 16 H 1.078845 4.380527 3.855391 2.858111 3.083450 11 12 13 14 15 11 H 0.000000 12 H 2.412366 0.000000 13 H 4.172560 4.897336 0.000000 14 H 3.175398 4.140682 1.827696 0.000000 15 H 4.837052 4.266156 2.456923 3.060830 0.000000 16 H 4.005274 3.361011 3.069042 2.463558 1.828062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] RotChk: IX=3 Diff= 2.38D+00 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242176 -1.457800 0.497278 2 6 0 0.678957 1.378539 0.499221 3 6 0 1.159082 -0.858881 -0.324783 4 6 0 1.414323 0.527447 -0.276867 5 6 0 -1.618063 -0.498322 -0.181767 6 6 0 -1.503620 0.862367 -0.268085 7 1 0 0.011791 -2.509733 0.385808 8 1 0 0.047408 -1.053966 1.480660 9 1 0 0.790830 2.449129 0.384107 10 1 0 0.247619 1.062731 1.434385 11 1 0 1.580901 -1.422237 -1.151041 12 1 0 2.023945 0.947772 -1.071783 13 1 0 -2.153956 -0.943267 0.646650 14 1 0 -1.576955 -1.096411 -1.080802 15 1 0 -1.898613 1.496707 0.513237 16 1 0 -1.310096 1.349177 -1.211203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3592515 3.4954051 2.2869577 Leave Link 202 at Wed Feb 21 17:33:18 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2183324504 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Feb 21 17:33:18 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.1 (Enter /share/xacs_apps/g16/l402.exe) External calculation of energy and first derivatives. Running external command "/share/apps/anaconda3/bin/python3 /export/home/xacscloud/mlatom_versions/mlatom/interfaces/gaussian_interface.py R" input file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EIn" output file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EOu" message file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EMs" fchk file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EFC" mat. el file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EUF" Recovered energy= -17.8106949633 dipole= -0.120000000000 -0.043000000000 0.071000000000 Energy= -17.8106950 NIter= 0. Dipole moment= -0.120000 -0.043000 0.071000 Leave Link 402 at Wed Feb 21 17:33:22 2024, MaxMem= 104857600 cpu: 0.0 elap: 3.9 (Enter /share/xacs_apps/g16/l716.exe) Dipole =-1.20000000D-01-4.30000000D-02 7.10000000D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001161686 0.001936520 -0.004146006 2 6 -0.001644604 0.000580376 0.003024140 3 6 0.005755594 -0.001043087 0.002630748 4 6 -0.003631991 0.009788616 -0.002643276 5 6 -0.002140841 0.000431432 -0.001989526 6 6 0.004233972 -0.004064267 0.003387298 7 1 -0.000704147 -0.000113888 -0.003062323 8 1 -0.003328737 -0.000344778 0.000603371 9 1 -0.000102084 0.000073206 0.002969074 10 1 -0.002147198 -0.000647871 -0.000144003 11 1 0.001575836 0.001517339 -0.001354553 12 1 0.001951795 0.000911391 0.001345531 13 1 -0.001621777 -0.002825463 -0.001940638 14 1 0.001960214 -0.000244270 -0.001576226 15 1 -0.001198728 -0.003430973 0.001276637 16 1 0.002204383 -0.002524283 0.001619752 ------------------------------------------------------------------- Cartesian Forces: Max 0.009788616 RMS 0.002677513 Leave Link 716 at Wed Feb 21 17:33:22 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008066068 RMS 0.002002077 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03553 -0.00011 0.00446 0.00683 0.00755 Eigenvalues --- 0.01184 0.01334 0.01399 0.01497 0.01698 Eigenvalues --- 0.01885 0.01927 0.02087 0.02161 0.02866 Eigenvalues --- 0.03424 0.03585 0.04142 0.04854 0.05722 Eigenvalues --- 0.05975 0.06533 0.07806 0.08748 0.09361 Eigenvalues --- 0.10931 0.11056 0.16177 0.27747 0.28338 Eigenvalues --- 0.30196 0.31350 0.31732 0.31972 0.32338 Eigenvalues --- 0.32553 0.32718 0.33185 0.35513 0.44562 Eigenvalues --- 0.44994 0.50002 Eigenvectors required to have negative eigenvalues: R6 R2 D19 D20 D5 1 -0.57475 -0.53831 0.21845 0.18336 -0.17751 A34 D6 R13 D42 D45 1 -0.17540 -0.15643 -0.15121 0.13826 -0.13026 Eigenvalue 2 is -1.10D-04 should be greater than 0.000000 Eigenvector: D46 R6 R2 D19 D41 1 0.27467 -0.26292 0.25951 0.21554 -0.21082 D27 D34 D5 R13 D43 1 -0.20724 0.20105 0.19830 0.19101 0.18234 RFO step: Lambda0=6.206773166D-04 Lambda=-4.04953161D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.03938522 RMS(Int)= 0.00154247 Iteration 2 RMS(Cart)= 0.00168368 RMS(Int)= 0.00079530 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00079529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079529 ITry= 1 IFail=0 DXMaxC= 1.13D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58776 -0.00696 0.00000 -0.01980 -0.01978 2.56798 R2 4.15834 -0.00380 0.00000 0.15730 0.15679 4.31513 R3 2.04585 -0.00296 0.00000 -0.00581 -0.00581 2.04004 R4 2.04235 -0.00295 0.00000 -0.00587 -0.00657 2.03578 R5 2.58239 -0.00788 0.00000 -0.00897 -0.00886 2.57352 R6 4.47942 -0.00746 0.00000 -0.14410 -0.14375 4.33567 R7 2.04574 -0.00294 0.00000 -0.00306 -0.00306 2.04268 R8 2.03558 -0.00145 0.00000 -0.00257 -0.00317 2.03240 R9 2.66535 -0.00328 0.00000 0.00328 0.00337 2.66872 R10 2.05103 -0.00252 0.00000 -0.00335 -0.00335 2.04768 R11 2.05295 -0.00249 0.00000 -0.00259 -0.00259 2.05035 R12 2.58556 -0.00807 0.00000 -0.01709 -0.01720 2.56836 R13 4.56915 -0.00142 0.00000 0.07681 0.07644 4.64559 R14 2.04530 -0.00284 0.00000 -0.00514 -0.00498 2.04032 R15 2.04201 -0.00244 0.00000 -0.00663 -0.00663 2.03538 R16 4.63094 -0.00095 0.00000 -0.05452 -0.05433 4.57662 R17 2.04306 -0.00311 0.00000 -0.00420 -0.00420 2.03886 R18 2.03872 -0.00232 0.00000 -0.00245 -0.00245 2.03628 R19 4.45344 -0.00054 0.00000 0.02403 0.02481 4.47825 A1 1.76205 -0.00142 0.00000 -0.03844 -0.03851 1.72354 A2 2.10093 -0.00025 0.00000 0.00327 0.00330 2.10423 A3 2.09840 0.00009 0.00000 0.01119 0.00999 2.10839 A4 1.78442 -0.00035 0.00000 0.01459 0.01455 1.79896 A5 2.00248 0.00026 0.00000 0.01046 0.00975 2.01223 A6 1.74774 -0.00265 0.00000 0.00279 0.00272 1.75047 A7 2.09431 0.00037 0.00000 -0.00345 -0.00324 2.09107 A8 2.12461 -0.00128 0.00000 -0.00127 -0.00174 2.12286 A9 1.85051 -0.00010 0.00000 -0.02816 -0.02843 1.82208 A10 2.00825 0.00083 0.00000 0.00060 0.00071 2.00896 A11 2.13018 0.00004 0.00000 0.00552 0.00425 2.13443 A12 2.08314 -0.00007 0.00000 0.00163 0.00225 2.08539 A13 2.05523 -0.00017 0.00000 -0.00558 -0.00499 2.05024 A14 2.13420 0.00068 0.00000 -0.00031 -0.00152 2.13269 A15 2.06753 0.00022 0.00000 0.00062 0.00106 2.06859 A16 2.04540 -0.00049 0.00000 -0.00607 -0.00553 2.03986 A17 1.96317 -0.00181 0.00000 -0.07329 -0.07366 1.88952 A18 1.57392 0.00025 0.00000 -0.04326 -0.04288 1.53104 A19 1.55404 0.00083 0.00000 -0.00345 -0.00237 1.55167 A20 1.78677 -0.00167 0.00000 -0.08453 -0.08395 1.70283 A21 2.09271 -0.00014 0.00000 0.01615 0.01211 2.10483 A22 2.08837 0.00037 0.00000 0.02755 0.02511 2.11348 A23 2.00274 0.00035 0.00000 -0.00803 -0.00791 1.99484 A24 2.01319 0.00015 0.00000 0.01094 0.00876 2.02195 A25 1.84746 0.00220 0.00000 0.07621 0.07575 1.92321 A26 1.54549 -0.00158 0.00000 -0.00226 -0.00208 1.54341 A27 1.59035 -0.00146 0.00000 -0.02697 -0.02640 1.56395 A28 1.66821 0.00142 0.00000 0.08152 0.08165 1.74986 A29 2.10290 0.00012 0.00000 -0.00334 -0.00397 2.09893 A30 2.11637 -0.00044 0.00000 -0.01500 -0.01537 2.10099 A31 1.27767 -0.00095 0.00000 -0.01823 -0.01797 1.25970 A32 2.02889 -0.00125 0.00000 -0.02212 -0.02224 2.00665 A33 2.01811 0.00057 0.00000 0.00234 0.00189 2.02001 A34 1.43425 -0.00145 0.00000 0.02049 0.02025 1.45450 D1 1.11541 0.00014 0.00000 0.00904 0.00887 1.12427 D2 -1.83900 0.00143 0.00000 -0.00033 -0.00046 -1.83947 D3 3.05851 -0.00140 0.00000 0.00145 0.00128 3.05979 D4 0.10410 -0.00011 0.00000 -0.00792 -0.00805 0.09605 D5 -0.52762 -0.00107 0.00000 0.06849 0.06865 -0.45897 D6 2.80116 0.00022 0.00000 0.05912 0.05932 2.86048 D7 -0.84586 -0.00102 0.00000 -0.05926 -0.05810 -0.90396 D8 -2.98809 -0.00050 0.00000 -0.03613 -0.03738 -3.02547 D9 1.28189 -0.00064 0.00000 -0.04782 -0.04745 1.23444 D10 -3.02197 -0.00005 0.00000 -0.05318 -0.05191 -3.07388 D11 1.11899 0.00047 0.00000 -0.03005 -0.03119 1.08780 D12 -0.89421 0.00033 0.00000 -0.04174 -0.04126 -0.93548 D13 2.13952 -0.00099 0.00000 -0.05642 -0.05750 2.08203 D14 -1.42286 -0.00079 0.00000 0.00526 0.00494 -1.41793 D15 -0.94768 -0.00247 0.00000 -0.01822 -0.01852 -0.96620 D16 1.90051 -0.00091 0.00000 -0.04208 -0.04231 1.85819 D17 -2.95971 -0.00061 0.00000 0.01650 0.01630 -2.94340 D18 -0.11152 0.00096 0.00000 -0.00737 -0.00749 -0.11901 D19 0.55265 -0.00049 0.00000 0.02953 0.02948 0.58214 D20 -2.88234 0.00108 0.00000 0.00566 0.00568 -2.87666 D21 0.90271 0.00076 0.00000 -0.03607 -0.03724 0.86547 D22 3.02081 0.00071 0.00000 -0.02936 -0.02942 2.99139 D23 -1.24456 0.00128 0.00000 -0.02653 -0.02682 -1.27138 D24 3.09193 -0.00014 0.00000 -0.05054 -0.05127 3.04066 D25 -1.07315 -0.00020 0.00000 -0.04383 -0.04345 -1.11661 D26 0.94466 0.00038 0.00000 -0.04101 -0.04086 0.90380 D27 -0.10981 0.00246 0.00000 -0.00086 -0.00080 -0.11060 D28 -2.96151 0.00080 0.00000 0.02167 0.02160 -2.93991 D29 2.84746 0.00119 0.00000 0.00908 0.00907 2.85653 D30 -0.00424 -0.00047 0.00000 0.03161 0.03147 0.02723 D31 -0.04945 0.00044 0.00000 0.05603 0.05572 0.00626 D32 -0.46968 0.00064 0.00000 0.03844 0.03678 -0.43289 D33 -1.75734 0.00093 0.00000 0.01173 0.01102 -1.74632 D34 1.71876 -0.00007 0.00000 0.06793 0.06693 1.78569 D35 0.40044 -0.00037 0.00000 0.02799 0.02960 0.43004 D36 -0.01978 -0.00016 0.00000 0.01040 0.01066 -0.00912 D37 -1.30744 0.00012 0.00000 -0.01631 -0.01510 -1.32254 D38 2.16866 -0.00087 0.00000 0.03989 0.04081 2.20947 D39 1.76567 -0.00058 0.00000 -0.04142 -0.04157 1.72410 D40 1.34544 -0.00038 0.00000 -0.05902 -0.06050 1.28494 D41 0.05779 -0.00009 0.00000 -0.08573 -0.08627 -0.02848 D42 -2.74930 -0.00109 0.00000 -0.02953 -0.03036 -2.77966 D43 -1.83668 0.00039 0.00000 0.09470 0.09575 -1.74093 D44 -2.25691 0.00060 0.00000 0.07711 0.07682 -2.18009 D45 2.73862 0.00088 0.00000 0.05040 0.05106 2.78967 D46 -0.06847 -0.00011 0.00000 0.10660 0.10696 0.03849 D47 2.20271 0.00006 0.00000 -0.04712 -0.04724 2.15547 Item Value Threshold Converged? Maximum Force 0.008066 0.000450 NO RMS Force 0.002002 0.000300 NO Maximum Displacement 0.113415 0.001800 NO RMS Displacement 0.039632 0.001200 NO Predicted change in Energy=-1.458223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Feb 21 17:33:22 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507636 -0.558097 1.427036 2 6 0 0.509810 -0.571858 -1.439572 3 6 0 -0.293919 -1.383345 0.703763 4 6 0 -0.248085 -1.434003 -0.706811 5 6 0 -0.301400 1.445943 0.689805 6 6 0 -0.291740 1.435152 -0.669236 7 1 0 0.397695 -0.486520 2.498579 8 1 0 1.459039 -0.233981 1.039305 9 1 0 0.379735 -0.519668 -2.511388 10 1 0 1.450063 -0.197814 -1.075267 11 1 0 -1.106213 -1.904434 1.196515 12 1 0 -1.047985 -1.972205 -1.204526 13 1 0 0.495632 1.921693 1.241293 14 1 0 -1.207688 1.259418 1.241117 15 1 0 0.501478 1.926199 -1.211222 16 1 0 -1.204057 1.273520 -1.219389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.866642 0.000000 3 C 1.358915 2.428658 0.000000 4 C 2.427268 1.361851 1.412227 0.000000 5 C 2.283468 3.043653 2.829332 3.201166 0.000000 6 C 3.001067 2.294338 3.135133 2.869733 1.359118 7 H 1.079544 3.940671 2.122261 3.404304 2.737665 8 H 1.077291 2.675823 2.122849 2.720890 2.458341 9 H 3.940688 1.080941 3.396608 2.118175 3.817749 10 H 2.698054 1.075501 2.758968 2.132517 2.980778 11 H 2.114302 3.366934 1.083587 2.140173 3.482744 12 H 3.368201 2.107830 2.134699 1.084999 3.978645 13 H 2.486766 3.661288 3.440292 3.950812 1.079693 14 H 2.506045 3.672800 2.847441 3.459736 1.077077 15 H 3.623834 2.508486 3.905497 3.479545 2.118764 16 H 3.645309 2.528090 3.403792 2.916727 2.118854 6 7 8 9 10 6 C 0.000000 7 H 3.768713 0.000000 8 H 2.961477 1.822007 0.000000 9 H 2.768705 5.010109 3.722087 0.000000 10 H 2.421841 3.736738 2.114901 1.819789 0.000000 11 H 3.911167 2.442866 3.065232 4.227785 3.822053 12 H 3.531080 4.243848 3.787000 2.419946 3.066825 13 H 2.122922 2.718428 2.369785 4.478425 3.281722 14 H 2.125862 2.684542 3.063070 4.445936 3.814812 15 H 1.078921 4.426580 3.263154 2.772638 2.330178 16 H 1.077551 4.414367 3.803464 2.719041 3.038082 11 12 13 14 15 11 H 0.000000 12 H 2.402703 0.000000 13 H 4.148151 4.850487 0.000000 14 H 3.165793 4.055867 1.827541 0.000000 15 H 4.801626 4.195049 2.452526 3.062647 0.000000 16 H 3.993189 3.249509 3.060070 2.460549 1.826173 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=3 Diff= 7.60D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348361 -1.453912 0.515812 2 6 0 0.586500 1.402733 0.493260 3 6 0 1.197126 -0.802118 -0.321692 4 6 0 1.359702 0.600354 -0.289674 5 6 0 -1.620686 -0.566081 -0.225021 6 6 0 -1.503213 0.787949 -0.227247 7 1 0 0.189080 -2.517118 0.417640 8 1 0 0.091395 -1.036670 1.475204 9 1 0 0.613526 2.474601 0.356147 10 1 0 0.220521 1.074131 1.449703 11 1 0 1.647306 -1.338752 -1.148446 12 1 0 1.904911 1.049839 -1.113041 13 1 0 -2.107995 -1.074091 0.593633 14 1 0 -1.511908 -1.135342 -1.132877 15 1 0 -1.920324 1.371199 0.578922 16 1 0 -1.333254 1.318656 -1.149516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3499632 3.5388636 2.3087001 Leave Link 202 at Wed Feb 21 17:33:22 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9218625257 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Feb 21 17:33:22 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.1 (Enter /share/xacs_apps/g16/l402.exe) External calculation of energy and first derivatives. Running external command "/share/apps/anaconda3/bin/python3 /export/home/xacscloud/mlatom_versions/mlatom/interfaces/gaussian_interface.py R" input file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EIn" output file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EOu" message file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EMs" fchk file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EFC" mat. el file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EUF" Recovered energy= -17.8116884259 dipole= -0.104000000000 -0.005000000000 0.072000000000 Energy= -17.8116884 NIter= 0. Dipole moment= -0.104000 -0.005000 0.072000 Leave Link 402 at Wed Feb 21 17:33:26 2024, MaxMem= 104857600 cpu: 0.0 elap: 3.9 (Enter /share/xacs_apps/g16/l716.exe) Dipole =-1.04000000D-01-5.00000000D-03 7.20000000D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407552 0.002552750 -0.000956201 2 6 -0.000103391 0.001060609 0.001281079 3 6 0.003935296 -0.003909641 0.000567113 4 6 -0.005727436 0.006992768 -0.000751176 5 6 0.002853721 -0.003035176 -0.000060487 6 6 -0.000243975 0.000825613 -0.000266850 7 1 -0.000744293 0.000605062 -0.001260285 8 1 -0.001580260 0.000075077 0.000597954 9 1 0.000576542 -0.000284040 0.001547430 10 1 -0.000818646 -0.000231688 0.000299295 11 1 0.000819368 0.000747564 -0.000583285 12 1 0.001515356 0.000033819 0.000696523 13 1 -0.001106123 -0.001523055 -0.000998305 14 1 0.000461574 -0.000320544 -0.001048632 15 1 -0.000534740 -0.001883792 0.000507979 16 1 0.001104559 -0.001705326 0.000427849 ------------------------------------------------------------------- Cartesian Forces: Max 0.006992768 RMS 0.001879760 Leave Link 716 at Wed Feb 21 17:33:26 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004232193 RMS 0.000935930 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03476 0.00273 0.00487 0.00684 0.00954 Eigenvalues --- 0.01184 0.01326 0.01479 0.01531 0.01696 Eigenvalues --- 0.01892 0.01913 0.01964 0.02163 0.02904 Eigenvalues --- 0.03312 0.03803 0.04118 0.04874 0.05737 Eigenvalues --- 0.05966 0.06553 0.07812 0.08757 0.09368 Eigenvalues --- 0.10927 0.11046 0.16182 0.27759 0.28367 Eigenvalues --- 0.30183 0.31348 0.31734 0.31975 0.32338 Eigenvalues --- 0.32553 0.32717 0.33186 0.35647 0.44600 Eigenvalues --- 0.44996 0.50302 Eigenvectors required to have negative eigenvalues: R6 R2 D19 D20 A34 1 -0.57631 -0.53072 0.23352 0.18042 -0.17503 D5 D6 R13 D42 D45 1 -0.16538 -0.15503 -0.14575 0.13984 -0.13488 RFO step: Lambda0=2.910259720D-04 Lambda=-2.38234685D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03972242 RMS(Int)= 0.00141208 Iteration 2 RMS(Cart)= 0.00139382 RMS(Int)= 0.00073304 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00073303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073303 ITry= 1 IFail=0 DXMaxC= 1.84D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56798 -0.00182 0.00000 -0.00830 -0.00780 2.56018 R2 4.31513 -0.00233 0.00000 0.05658 0.05622 4.37135 R3 2.04004 -0.00114 0.00000 -0.00240 -0.00240 2.03764 R4 2.03578 -0.00127 0.00000 -0.00809 -0.00801 2.02777 R5 2.57352 -0.00241 0.00000 -0.01348 -0.01375 2.55978 R6 4.33567 -0.00423 0.00000 -0.06049 -0.06094 4.27474 R7 2.04268 -0.00162 0.00000 -0.00681 -0.00681 2.03587 R8 2.03240 -0.00041 0.00000 -0.00185 -0.00191 2.03049 R9 2.66872 -0.00158 0.00000 0.00233 0.00255 2.67127 R10 2.04768 -0.00124 0.00000 -0.00151 -0.00151 2.04617 R11 2.05035 -0.00145 0.00000 -0.00628 -0.00628 2.04407 R12 2.56836 -0.00242 0.00000 -0.01474 -0.01496 2.55340 R13 4.64559 -0.00084 0.00000 -0.02033 -0.02005 4.62554 R14 2.04032 -0.00153 0.00000 -0.00833 -0.00828 2.03204 R15 2.03538 -0.00087 0.00000 -0.00335 -0.00335 2.03203 R16 4.57662 -0.00035 0.00000 0.03165 0.03167 4.60828 R17 2.03886 -0.00151 0.00000 -0.00366 -0.00366 2.03520 R18 2.03628 -0.00090 0.00000 -0.00504 -0.00504 2.03123 R19 4.47825 -0.00091 0.00000 -0.08398 -0.08368 4.39457 A1 1.72354 -0.00106 0.00000 -0.01788 -0.01768 1.70586 A2 2.10423 -0.00005 0.00000 -0.00745 -0.00729 2.09694 A3 2.10839 -0.00001 0.00000 0.01830 0.01740 2.12579 A4 1.79896 -0.00011 0.00000 0.01084 0.01053 1.80949 A5 2.01223 0.00019 0.00000 0.00557 0.00518 2.01741 A6 1.75047 -0.00126 0.00000 -0.02961 -0.03087 1.71959 A7 2.09107 0.00016 0.00000 0.00820 0.00829 2.09936 A8 2.12286 -0.00058 0.00000 -0.00958 -0.00958 2.11328 A9 1.82208 -0.00011 0.00000 -0.02744 -0.02712 1.79496 A10 2.00896 0.00028 0.00000 0.00649 0.00636 2.01532 A11 2.13443 -0.00024 0.00000 0.00201 -0.00114 2.13329 A12 2.08539 0.00004 0.00000 -0.00855 -0.00956 2.07583 A13 2.05024 0.00001 0.00000 -0.00950 -0.01028 2.03996 A14 2.13269 0.00056 0.00000 0.00401 0.00003 2.13271 A15 2.06859 0.00006 0.00000 0.01723 0.01686 2.08546 A16 2.03986 -0.00016 0.00000 0.00725 0.00671 2.04657 A17 1.88952 0.00032 0.00000 0.03108 0.03067 1.92018 A18 1.53104 -0.00017 0.00000 -0.02943 -0.02941 1.50163 A19 1.55167 -0.00001 0.00000 -0.02202 -0.02169 1.52998 A20 1.70283 0.00026 0.00000 0.03499 0.03512 1.73794 A21 2.10483 -0.00006 0.00000 0.00736 0.00820 2.11303 A22 2.11348 -0.00032 0.00000 -0.01099 -0.01129 2.10219 A23 1.99484 -0.00014 0.00000 -0.02304 -0.02304 1.97179 A24 2.02195 0.00035 0.00000 0.00987 0.00921 2.03116 A25 1.92321 -0.00001 0.00000 -0.02982 -0.03076 1.89245 A26 1.54341 -0.00039 0.00000 -0.02808 -0.02795 1.51546 A27 1.56395 -0.00059 0.00000 -0.02503 -0.02383 1.54012 A28 1.74986 -0.00039 0.00000 -0.04287 -0.04292 1.70694 A29 2.09893 0.00003 0.00000 0.00588 0.00526 2.10419 A30 2.10099 0.00029 0.00000 0.01763 0.01564 2.11663 A31 1.25970 -0.00012 0.00000 -0.01472 -0.01433 1.24537 A32 2.00665 -0.00044 0.00000 -0.02152 -0.02130 1.98535 A33 2.02001 0.00004 0.00000 0.00804 0.00669 2.02670 A34 1.45450 -0.00093 0.00000 0.03684 0.03687 1.49137 D1 1.12427 -0.00081 0.00000 -0.10683 -0.10652 1.01776 D2 -1.83947 0.00045 0.00000 0.00187 0.00200 -1.83746 D3 3.05979 -0.00169 0.00000 -0.10881 -0.10850 2.95130 D4 0.09605 -0.00044 0.00000 -0.00011 0.00002 0.09607 D5 -0.45897 -0.00125 0.00000 -0.05661 -0.05608 -0.51505 D6 2.86048 0.00000 0.00000 0.05209 0.05243 2.91291 D7 -0.90396 -0.00041 0.00000 0.00265 0.00332 -0.90064 D8 -3.02547 -0.00034 0.00000 0.00065 0.00096 -3.02451 D9 1.23444 -0.00070 0.00000 -0.01162 -0.01170 1.22275 D10 -3.07388 0.00009 0.00000 0.01389 0.01448 -3.05940 D11 1.08780 0.00016 0.00000 0.01188 0.01212 1.09991 D12 -0.93548 -0.00020 0.00000 -0.00038 -0.00054 -0.93601 D13 2.08203 -0.00079 0.00000 -0.04251 -0.04313 2.03890 D14 -1.41793 -0.00042 0.00000 0.00421 0.00432 -1.41361 D15 -0.96620 -0.00218 0.00000 -0.14844 -0.14865 -1.11485 D16 1.85819 -0.00053 0.00000 -0.04256 -0.04232 1.81587 D17 -2.94340 -0.00123 0.00000 -0.09742 -0.09750 -3.04091 D18 -0.11901 0.00042 0.00000 0.00847 0.00882 -0.11019 D19 0.58214 -0.00083 0.00000 -0.11449 -0.11472 0.46742 D20 -2.87666 0.00083 0.00000 -0.00861 -0.00839 -2.88505 D21 0.86547 0.00060 0.00000 0.03866 0.03672 0.90219 D22 2.99139 0.00047 0.00000 0.02751 0.02646 3.01786 D23 -1.27138 0.00054 0.00000 0.03699 0.03563 -1.23575 D24 3.04066 0.00018 0.00000 0.02386 0.02333 3.06398 D25 -1.11661 0.00005 0.00000 0.01271 0.01307 -1.10354 D26 0.90380 0.00011 0.00000 0.02218 0.02224 0.92604 D27 -0.11060 0.00189 0.00000 0.16052 0.16068 0.05008 D28 -2.93991 0.00022 0.00000 0.05454 0.05482 -2.88509 D29 2.85653 0.00066 0.00000 0.05395 0.05431 2.91084 D30 0.02723 -0.00100 0.00000 -0.05202 -0.05155 -0.02433 D31 0.00626 0.00011 0.00000 0.00200 0.00169 0.00796 D32 -0.43289 0.00024 0.00000 0.01341 0.01316 -0.41973 D33 -1.74632 0.00059 0.00000 0.05408 0.05405 -1.69226 D34 1.78569 -0.00049 0.00000 -0.04097 -0.04161 1.74408 D35 0.43004 -0.00010 0.00000 0.00597 0.00579 0.43583 D36 -0.00912 0.00003 0.00000 0.01737 0.01725 0.00813 D37 -1.32254 0.00038 0.00000 0.05805 0.05815 -1.26439 D38 2.20947 -0.00070 0.00000 -0.03701 -0.03751 2.17195 D39 1.72410 0.00009 0.00000 -0.01117 -0.01131 1.71278 D40 1.28494 0.00022 0.00000 0.00024 0.00015 1.28509 D41 -0.02848 0.00057 0.00000 0.04091 0.04105 0.01257 D42 -2.77966 -0.00051 0.00000 -0.05414 -0.05461 -2.83427 D43 -1.74093 0.00005 0.00000 0.01350 0.01358 -1.72736 D44 -2.18009 0.00018 0.00000 0.02490 0.02504 -2.15505 D45 2.78967 0.00053 0.00000 0.06558 0.06594 2.85561 D46 0.03849 -0.00055 0.00000 -0.02948 -0.02972 0.00877 D47 2.15547 -0.00025 0.00000 0.00258 0.00334 2.15882 Item Value Threshold Converged? Maximum Force 0.004232 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.184422 0.001800 NO RMS Displacement 0.039814 0.001200 NO Predicted change in Energy=-1.234602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Feb 21 17:33:26 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533087 -0.579241 1.440590 2 6 0 0.510521 -0.546206 -1.417519 3 6 0 -0.259270 -1.404027 0.714401 4 6 0 -0.290903 -1.368041 -0.698363 5 6 0 -0.307026 1.428794 0.657663 6 6 0 -0.305227 1.435571 -0.693518 7 1 0 0.406716 -0.509173 2.509137 8 1 0 1.465780 -0.210547 1.059035 9 1 0 0.397170 -0.475668 -2.486549 10 1 0 1.456947 -0.216093 -1.030437 11 1 0 -1.073634 -1.918047 1.209398 12 1 0 -1.111303 -1.874613 -1.188620 13 1 0 0.486272 1.892763 1.215968 14 1 0 -1.209749 1.212133 1.200276 15 1 0 0.500822 1.898184 -1.237731 16 1 0 -1.200204 1.234210 -1.253733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858388 0.000000 3 C 1.354789 2.423534 0.000000 4 C 2.424105 1.354577 1.413576 0.000000 5 C 2.313216 2.979160 2.833792 3.108272 0.000000 6 C 3.052319 2.262093 3.169805 2.803653 1.351199 7 H 1.078273 3.928202 2.113145 3.392990 2.773644 8 H 1.073050 2.675539 2.125786 2.741200 2.447730 9 H 3.930855 1.077335 3.396887 2.113619 3.742852 10 H 2.662962 1.074490 2.720486 2.119490 2.943966 11 H 2.104140 3.360385 1.082787 2.134181 3.477563 12 H 3.360766 2.108880 2.137498 1.081676 3.868866 13 H 2.482630 3.589487 3.417050 3.860247 1.075311 14 H 2.510826 3.592205 2.825559 3.332628 1.075304 15 H 3.648572 2.451013 3.910647 3.403818 2.113165 16 H 3.681341 2.474528 3.423332 2.811935 2.118741 6 7 8 9 10 6 C 0.000000 7 H 3.813907 0.000000 8 H 2.986237 1.820326 0.000000 9 H 2.713145 4.995807 3.712598 0.000000 10 H 2.438599 3.703709 2.089498 1.819552 0.000000 11 H 3.931703 2.421918 3.063787 4.231282 3.783827 12 H 3.442703 4.224005 3.802950 2.432521 3.061310 13 H 2.116987 2.729086 2.325506 4.396139 3.230452 14 H 2.110578 2.699809 3.033550 4.361598 3.758614 15 H 1.076984 4.454575 3.263898 2.684300 2.329660 16 H 1.074882 4.447557 3.813619 2.644829 3.035406 11 12 13 14 15 11 H 0.000000 12 H 2.398707 0.000000 13 H 4.117721 4.746305 0.000000 14 H 3.133151 3.904423 1.827564 0.000000 15 H 4.799060 4.103091 2.453748 3.056239 0.000000 16 H 4.002469 3.110775 3.062240 2.454127 1.826090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.07D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683583 -1.365151 0.509421 2 6 0 0.256749 1.461164 0.521251 3 6 0 1.365927 -0.527636 -0.308153 4 6 0 1.134614 0.866817 -0.321947 5 6 0 -1.447188 -0.861906 -0.237259 6 6 0 -1.639693 0.475393 -0.219579 7 1 0 0.755828 -2.432412 0.373749 8 1 0 0.306196 -1.043418 1.461000 9 1 0 0.035030 2.510875 0.423285 10 1 0 0.023866 1.026863 1.476069 11 1 0 1.907798 -0.942355 -1.148875 12 1 0 1.533319 1.426926 -1.157013 13 1 0 -1.795534 -1.483381 0.568171 14 1 0 -1.196807 -1.364296 -1.154424 15 1 0 -2.137820 0.945994 0.611263 16 1 0 -1.555832 1.063117 -1.115636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3536254 3.5912623 2.3439730 Leave Link 202 at Wed Feb 21 17:33:26 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9127944949 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Feb 21 17:33:26 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.1 (Enter /share/xacs_apps/g16/l402.exe) External calculation of energy and first derivatives. Running external command "/share/apps/anaconda3/bin/python3 /export/home/xacscloud/mlatom_versions/mlatom/interfaces/gaussian_interface.py R" input file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EIn" output file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EOu" message file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EMs" fchk file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EFC" mat. el file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EUF" Recovered energy= -17.8120367569 dipole= -0.087000000000 0.002000000000 0.080000000000 Energy= -17.8120368 NIter= 0. Dipole moment= -0.087000 0.002000 0.080000 Leave Link 402 at Wed Feb 21 17:33:30 2024, MaxMem= 104857600 cpu: 0.0 elap: 3.9 (Enter /share/xacs_apps/g16/l716.exe) Dipole =-8.70000000D-02 2.00000000D-03 8.00000000D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681173 0.002278428 0.000467977 2 6 0.000490629 0.001694260 -0.001038970 3 6 -0.004479130 0.002298191 -0.001480053 4 6 0.001082545 -0.004734335 0.001380975 5 6 -0.000542568 -0.000673191 0.003553521 6 6 0.003418944 -0.002229861 -0.002869459 7 1 0.000858597 -0.000509214 0.000089590 8 1 0.000711755 0.000093262 -0.000230163 9 1 -0.000204345 0.000539852 -0.000476739 10 1 0.000230162 0.000035665 -0.000316080 11 1 0.000788001 -0.000763347 0.000081540 12 1 0.000072939 -0.000150128 -0.000147536 13 1 0.000172957 0.000419930 0.000197524 14 1 -0.000330702 0.000434345 0.000575273 15 1 -0.000623981 0.000788635 -0.000162601 16 1 -0.000964628 0.000477506 0.000375200 ------------------------------------------------------------------- Cartesian Forces: Max 0.004734335 RMS 0.001500844 Leave Link 716 at Wed Feb 21 17:33:30 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003286911 RMS 0.000631618 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03352 0.00243 0.00498 0.00669 0.01164 Eigenvalues --- 0.01187 0.01414 0.01485 0.01623 0.01739 Eigenvalues --- 0.01842 0.01913 0.02101 0.02394 0.02848 Eigenvalues --- 0.03326 0.03811 0.04147 0.04870 0.05737 Eigenvalues --- 0.05988 0.06556 0.07805 0.08757 0.09360 Eigenvalues --- 0.10950 0.11068 0.16212 0.27768 0.28370 Eigenvalues --- 0.30153 0.31346 0.31735 0.31979 0.32336 Eigenvalues --- 0.32555 0.32713 0.33187 0.35895 0.44595 Eigenvalues --- 0.44993 0.50713 Eigenvectors required to have negative eigenvalues: R6 R2 D19 D5 D20 1 -0.59795 -0.51778 0.21959 -0.18375 0.18056 A34 D6 R13 D42 D45 1 -0.17249 -0.14684 -0.14269 0.14112 -0.13112 RFO step: Lambda0=6.699289118D-05 Lambda=-6.41548999D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02431525 RMS(Int)= 0.00033943 Iteration 2 RMS(Cart)= 0.00031493 RMS(Int)= 0.00013174 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013174 ITry= 1 IFail=0 DXMaxC= 9.58D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56018 0.00224 0.00000 0.00207 0.00223 2.56241 R2 4.37135 -0.00101 0.00000 -0.04409 -0.04417 4.32718 R3 2.03764 -0.00004 0.00000 -0.00037 -0.00037 2.03727 R4 2.02777 0.00068 0.00000 0.00236 0.00234 2.03011 R5 2.55978 0.00265 0.00000 0.00005 0.00004 2.55982 R6 4.27474 0.00054 0.00000 0.10365 0.10356 4.37829 R7 2.03587 0.00053 0.00000 0.00118 0.00118 2.03704 R8 2.03049 0.00018 0.00000 -0.00097 -0.00083 2.02966 R9 2.67127 -0.00015 0.00000 0.00181 0.00195 2.67322 R10 2.04617 -0.00019 0.00000 -0.00169 -0.00169 2.04448 R11 2.04407 0.00008 0.00000 0.00069 0.00069 2.04476 R12 2.55340 0.00329 0.00000 0.00172 0.00158 2.55498 R13 4.62554 -0.00043 0.00000 -0.03147 -0.03148 4.59406 R14 2.03204 0.00033 0.00000 0.00183 0.00181 2.03386 R15 2.03203 0.00048 0.00000 0.00122 0.00122 2.03325 R16 4.60828 -0.00039 0.00000 0.00764 0.00764 4.61592 R17 2.03520 -0.00005 0.00000 -0.00208 -0.00208 2.03313 R18 2.03123 0.00052 0.00000 0.00171 0.00171 2.03294 R19 4.39457 0.00013 0.00000 -0.00659 -0.00656 4.38801 A1 1.70586 0.00044 0.00000 0.02053 0.02069 1.72655 A2 2.09694 0.00013 0.00000 0.00343 0.00332 2.10026 A3 2.12579 -0.00005 0.00000 -0.00658 -0.00672 2.11907 A4 1.80949 0.00009 0.00000 -0.00384 -0.00396 1.80553 A5 2.01741 -0.00031 0.00000 -0.00400 -0.00407 2.01333 A6 1.71959 0.00023 0.00000 -0.00488 -0.00498 1.71461 A7 2.09936 -0.00003 0.00000 0.00241 0.00241 2.10177 A8 2.11328 0.00016 0.00000 0.00967 0.00936 2.12265 A9 1.79496 0.00016 0.00000 0.01625 0.01616 1.81112 A10 2.01532 -0.00010 0.00000 -0.00037 -0.00071 2.01461 A11 2.13329 0.00037 0.00000 0.00119 0.00092 2.13421 A12 2.07583 -0.00012 0.00000 0.00532 0.00490 2.08073 A13 2.03996 0.00004 0.00000 0.00608 0.00562 2.04559 A14 2.13271 -0.00026 0.00000 0.00426 0.00416 2.13687 A15 2.08546 0.00004 0.00000 -0.00484 -0.00486 2.08060 A16 2.04657 0.00009 0.00000 -0.00211 -0.00208 2.04450 A17 1.92018 -0.00063 0.00000 -0.01207 -0.01221 1.90797 A18 1.50163 0.00043 0.00000 0.01310 0.01317 1.51480 A19 1.52998 0.00017 0.00000 0.00722 0.00727 1.53725 A20 1.73794 -0.00063 0.00000 -0.01351 -0.01359 1.72435 A21 2.11303 -0.00009 0.00000 -0.00298 -0.00288 2.11015 A22 2.10219 0.00030 0.00000 0.00340 0.00339 2.10558 A23 1.97179 0.00034 0.00000 0.01090 0.01096 1.98275 A24 2.03116 -0.00022 0.00000 -0.00278 -0.00289 2.02827 A25 1.89245 0.00052 0.00000 0.01090 0.01054 1.90299 A26 1.51546 0.00002 0.00000 -0.00543 -0.00547 1.50999 A27 1.54012 0.00012 0.00000 -0.01217 -0.01184 1.52828 A28 1.70694 0.00059 0.00000 0.01538 0.01554 1.72248 A29 2.10419 0.00029 0.00000 0.00969 0.00981 2.11400 A30 2.11663 -0.00063 0.00000 -0.01014 -0.01023 2.10640 A31 1.24537 -0.00001 0.00000 -0.00408 -0.00412 1.24125 A32 1.98535 0.00021 0.00000 -0.01434 -0.01450 1.97085 A33 2.02670 0.00016 0.00000 0.00235 0.00231 2.02900 A34 1.49137 -0.00018 0.00000 -0.00487 -0.00487 1.48650 D1 1.01776 0.00081 0.00000 0.04510 0.04510 1.06285 D2 -1.83746 -0.00036 0.00000 -0.00757 -0.00769 -1.84516 D3 2.95130 0.00126 0.00000 0.05551 0.05564 3.00694 D4 0.09607 0.00009 0.00000 0.00284 0.00286 0.09893 D5 -0.51505 0.00040 0.00000 0.02863 0.02870 -0.48635 D6 2.91291 -0.00077 0.00000 -0.02405 -0.02409 2.88883 D7 -0.90064 0.00015 0.00000 0.00524 0.00530 -0.89534 D8 -3.02451 0.00016 0.00000 0.00512 0.00515 -3.01936 D9 1.22275 0.00043 0.00000 0.00968 0.00966 1.23241 D10 -3.05940 -0.00019 0.00000 -0.00507 -0.00503 -3.06442 D11 1.09991 -0.00017 0.00000 -0.00519 -0.00517 1.09474 D12 -0.93601 0.00009 0.00000 -0.00063 -0.00066 -0.93668 D13 2.03890 0.00063 0.00000 0.02888 0.02889 2.06779 D14 -1.41361 -0.00012 0.00000 0.00448 0.00454 -1.40906 D15 -1.11485 0.00127 0.00000 0.05791 0.05769 -1.05716 D16 1.81587 0.00054 0.00000 0.04242 0.04226 1.85813 D17 -3.04091 0.00093 0.00000 0.04053 0.04046 -3.00045 D18 -0.11019 0.00020 0.00000 0.02505 0.02503 -0.08515 D19 0.46742 0.00085 0.00000 0.00313 0.00302 0.47043 D20 -2.88505 0.00011 0.00000 -0.01235 -0.01241 -2.89745 D21 0.90219 -0.00027 0.00000 -0.00740 -0.00755 0.89464 D22 3.01786 0.00012 0.00000 0.00246 0.00239 3.02025 D23 -1.23575 0.00027 0.00000 0.00610 0.00607 -1.22968 D24 3.06398 -0.00016 0.00000 -0.00121 -0.00140 3.06258 D25 -1.10354 0.00023 0.00000 0.00865 0.00853 -1.09500 D26 0.92604 0.00038 0.00000 0.01228 0.01221 0.93825 D27 0.05008 -0.00102 0.00000 -0.04468 -0.04483 0.00525 D28 -2.88509 -0.00029 0.00000 -0.02918 -0.02937 -2.91445 D29 2.91084 0.00011 0.00000 0.00688 0.00686 2.91770 D30 -0.02433 0.00083 0.00000 0.02237 0.02232 -0.00200 D31 0.00796 -0.00002 0.00000 -0.00806 -0.00823 -0.00027 D32 -0.41973 -0.00018 0.00000 -0.00858 -0.00849 -0.42822 D33 -1.69226 -0.00050 0.00000 -0.01233 -0.01240 -1.70466 D34 1.74408 0.00021 0.00000 -0.02041 -0.02051 1.72358 D35 0.43583 0.00015 0.00000 -0.00559 -0.00569 0.43014 D36 0.00813 -0.00001 0.00000 -0.00611 -0.00595 0.00219 D37 -1.26439 -0.00033 0.00000 -0.00985 -0.00986 -1.27425 D38 2.17195 0.00038 0.00000 -0.01794 -0.01796 2.15399 D39 1.71278 0.00007 0.00000 -0.00094 -0.00108 1.71171 D40 1.28509 -0.00010 0.00000 -0.00146 -0.00134 1.28375 D41 0.01257 -0.00041 0.00000 -0.00521 -0.00525 0.00732 D42 -2.83427 0.00030 0.00000 -0.01329 -0.01335 -2.84763 D43 -1.72736 0.00004 0.00000 -0.01075 -0.01084 -1.73819 D44 -2.15505 -0.00012 0.00000 -0.01127 -0.01110 -2.16614 D45 2.85561 -0.00044 0.00000 -0.01502 -0.01501 2.84060 D46 0.00877 0.00027 0.00000 -0.02310 -0.02311 -0.01434 D47 2.15882 0.00021 0.00000 0.00197 0.00211 2.16093 Item Value Threshold Converged? Maximum Force 0.003287 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.095805 0.001800 NO RMS Displacement 0.024324 0.001200 NO Predicted change in Energy=-2.986199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Feb 21 17:33:30 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512658 -0.562028 1.428561 2 6 0 0.519226 -0.576578 -1.436695 3 6 0 -0.279014 -1.392163 0.705526 4 6 0 -0.276853 -1.396190 -0.709073 5 6 0 -0.299879 1.444087 0.681117 6 6 0 -0.302234 1.449938 -0.670905 7 1 0 0.398602 -0.495780 2.498539 8 1 0 1.449507 -0.204843 1.042781 9 1 0 0.404024 -0.512326 -2.506551 10 1 0 1.451066 -0.207938 -1.050222 11 1 0 -1.085672 -1.916491 1.200378 12 1 0 -1.081506 -1.925310 -1.202405 13 1 0 0.499724 1.905371 1.234481 14 1 0 -1.202793 1.241755 1.230180 15 1 0 0.496668 1.908944 -1.226418 16 1 0 -1.203523 1.239552 -1.219293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.865300 0.000000 3 C 1.355968 2.427236 0.000000 4 C 2.426650 1.354600 1.414606 0.000000 5 C 2.289844 3.039596 2.836432 3.162329 0.000000 6 C 3.019903 2.316894 3.157949 2.846497 1.352037 7 H 1.078078 3.937911 2.116026 3.399375 2.748451 8 H 1.074288 2.674212 2.123972 2.732878 2.431074 9 H 3.936925 1.077958 3.399720 2.115594 3.805819 10 H 2.674015 1.074049 2.734633 2.124625 2.965219 11 H 2.107439 3.365296 1.081894 2.137967 3.490070 12 H 3.364800 2.106256 2.137390 1.082040 3.938456 13 H 2.475053 3.646317 3.429279 3.909063 1.076271 14 H 2.497151 3.658402 2.840098 3.402473 1.075948 15 H 3.626964 2.494503 3.902743 3.433641 2.118789 16 H 3.633469 2.512659 3.389037 2.840102 2.114230 6 7 8 9 10 6 C 0.000000 7 H 3.784491 0.000000 8 H 2.956961 1.818867 0.000000 9 H 2.778287 5.005121 3.712861 0.000000 10 H 2.442641 3.712713 2.093006 1.819297 0.000000 11 H 3.930435 2.430373 3.062958 4.234643 3.797288 12 H 3.504577 4.234533 3.795642 2.429840 3.063731 13 H 2.116850 2.715436 2.322033 4.455304 3.254380 14 H 2.113877 2.681833 3.026956 4.429653 3.787455 15 H 1.075884 4.434819 3.244266 2.740415 2.328757 16 H 1.075785 4.404596 3.773835 2.703760 3.028309 11 12 13 14 15 11 H 0.000000 12 H 2.402803 0.000000 13 H 4.137786 4.807579 0.000000 14 H 3.160558 3.995308 1.827285 0.000000 15 H 4.798656 4.146410 2.460903 3.060749 0.000000 16 H 3.978607 3.167259 3.060290 2.449475 1.827235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.45D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420046 -1.442738 0.512492 2 6 0 0.533734 1.420306 0.510966 3 6 0 1.243634 -0.749885 -0.312315 4 6 0 1.296569 0.663729 -0.314028 5 6 0 -1.588791 -0.627399 -0.224516 6 6 0 -1.548055 0.724012 -0.230199 7 1 0 0.312572 -2.509932 0.403873 8 1 0 0.112627 -1.043613 1.461327 9 1 0 0.502075 2.491594 0.395500 10 1 0 0.188025 1.048031 1.457263 11 1 0 1.719207 -1.263630 -1.137174 12 1 0 1.811116 1.137413 -1.139664 13 1 0 -2.037859 -1.163433 0.593632 14 1 0 -1.440352 -1.184309 -1.133076 15 1 0 -1.956598 1.296110 0.584246 16 1 0 -1.353627 1.263619 -1.140328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3423186 3.5505163 2.3180057 Leave Link 202 at Wed Feb 21 17:33:30 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2867514237 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Feb 21 17:33:30 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.1 (Enter /share/xacs_apps/g16/l402.exe) External calculation of energy and first derivatives. Running external command "/share/apps/anaconda3/bin/python3 /export/home/xacscloud/mlatom_versions/mlatom/interfaces/gaussian_interface.py R" input file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EIn" output file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EOu" message file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EMs" fchk file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EFC" mat. el file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EUF" Recovered energy= -17.8122673180 dipole= -0.081000000000 -0.003000000000 0.077000000000 Energy= -17.8122673 NIter= 0. Dipole moment= -0.081000 -0.003000 0.077000 Leave Link 402 at Wed Feb 21 17:33:34 2024, MaxMem= 104857600 cpu: 0.0 elap: 3.9 (Enter /share/xacs_apps/g16/l716.exe) Dipole =-8.10000000D-02-3.00000000D-03 7.70000000D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036473 0.000269964 -0.000143262 2 6 -0.000181123 0.001159799 0.000046426 3 6 0.000105892 0.000301709 -0.000130318 4 6 -0.000253493 -0.000140416 0.000418811 5 6 0.000216528 -0.000694198 0.000516860 6 6 0.000010053 -0.001165606 -0.000643294 7 1 -0.000081613 0.000030234 0.000024014 8 1 0.000100149 -0.000137530 -0.000031886 9 1 -0.000010518 -0.000046181 -0.000044351 10 1 0.000137601 -0.000139721 0.000074693 11 1 -0.000032822 -0.000084967 0.000008563 12 1 0.000006943 -0.000055380 -0.000048389 13 1 -0.000077372 0.000252744 0.000052026 14 1 -0.000004728 0.000097348 -0.000014355 15 1 0.000152769 0.000114502 -0.000024215 16 1 -0.000051793 0.000237699 -0.000061322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165606 RMS 0.000313062 Leave Link 716 at Wed Feb 21 17:33:34 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821871 RMS 0.000126805 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02779 0.00390 0.00498 0.00695 0.01166 Eigenvalues --- 0.01218 0.01414 0.01498 0.01624 0.01764 Eigenvalues --- 0.01878 0.01929 0.02110 0.02436 0.02885 Eigenvalues --- 0.03364 0.03828 0.04175 0.04873 0.05740 Eigenvalues --- 0.06000 0.06567 0.07810 0.08746 0.09380 Eigenvalues --- 0.10964 0.11074 0.16221 0.27773 0.28370 Eigenvalues --- 0.30177 0.31351 0.31739 0.31982 0.32339 Eigenvalues --- 0.32555 0.32716 0.33191 0.35912 0.44616 Eigenvalues --- 0.45020 0.50747 Eigenvectors required to have negative eigenvalues: R2 R6 D19 D5 A34 1 -0.56411 -0.55046 0.21218 -0.18781 -0.17788 R13 D20 D6 D45 R16 1 -0.17561 0.17225 -0.15783 -0.13253 -0.12939 RFO step: Lambda0=3.157113020D-05 Lambda=-3.37555503D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00681454 RMS(Int)= 0.00003176 Iteration 2 RMS(Cart)= 0.00002588 RMS(Int)= 0.00002080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002080 ITry= 1 IFail=0 DXMaxC= 2.42D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56241 -0.00011 0.00000 -0.00345 -0.00344 2.55897 R2 4.32718 -0.00043 0.00000 0.04799 0.04797 4.37515 R3 2.03727 0.00003 0.00000 -0.00019 -0.00019 2.03708 R4 2.03011 0.00001 0.00000 -0.00022 -0.00023 2.02988 R5 2.55982 0.00032 0.00000 0.00041 0.00041 2.56023 R6 4.37829 -0.00082 0.00000 -0.01884 -0.01886 4.35944 R7 2.03704 0.00004 0.00000 0.00021 0.00021 2.03726 R8 2.02966 0.00007 0.00000 0.00038 0.00038 2.03003 R9 2.67322 -0.00013 0.00000 0.00172 0.00174 2.67496 R10 2.04448 0.00007 0.00000 0.00039 0.00039 2.04488 R11 2.04476 0.00004 0.00000 0.00005 0.00005 2.04481 R12 2.55498 0.00041 0.00000 -0.00174 -0.00176 2.55322 R13 4.59406 -0.00004 0.00000 0.02681 0.02682 4.62088 R14 2.03386 0.00012 0.00000 -0.00012 -0.00013 2.03373 R15 2.03325 -0.00002 0.00000 -0.00023 -0.00023 2.03302 R16 4.61592 -0.00003 0.00000 -0.00561 -0.00560 4.61032 R17 2.03313 0.00017 0.00000 0.00090 0.00090 2.03402 R18 2.03294 0.00003 0.00000 0.00024 0.00024 2.03318 R19 4.38801 0.00009 0.00000 0.01926 0.01926 4.40727 A1 1.72655 -0.00020 0.00000 -0.01268 -0.01265 1.71390 A2 2.10026 0.00001 0.00000 0.00185 0.00180 2.10206 A3 2.11907 -0.00002 0.00000 0.00238 0.00226 2.12134 A4 1.80553 0.00000 0.00000 0.00264 0.00263 1.80817 A5 2.01333 0.00001 0.00000 0.00224 0.00219 2.01552 A6 1.71461 -0.00017 0.00000 0.00566 0.00567 1.72028 A7 2.10177 0.00005 0.00000 -0.00068 -0.00067 2.10110 A8 2.12265 -0.00017 0.00000 -0.00209 -0.00211 2.12054 A9 1.81112 0.00001 0.00000 -0.00334 -0.00336 1.80776 A10 2.01461 0.00005 0.00000 0.00009 0.00006 2.01467 A11 2.13421 0.00009 0.00000 0.00302 0.00303 2.13724 A12 2.08073 -0.00001 0.00000 -0.00007 -0.00009 2.08064 A13 2.04559 -0.00008 0.00000 -0.00138 -0.00140 2.04419 A14 2.13687 -0.00001 0.00000 -0.00060 -0.00060 2.13627 A15 2.08060 -0.00002 0.00000 0.00008 0.00007 2.08067 A16 2.04450 0.00003 0.00000 -0.00024 -0.00024 2.04425 A17 1.90797 0.00001 0.00000 -0.00268 -0.00270 1.90527 A18 1.51480 0.00005 0.00000 -0.00560 -0.00558 1.50923 A19 1.53725 0.00002 0.00000 -0.00687 -0.00685 1.53039 A20 1.72435 -0.00002 0.00000 -0.00189 -0.00188 1.72247 A21 2.11015 -0.00003 0.00000 0.00262 0.00260 2.11275 A22 2.10558 0.00001 0.00000 0.00178 0.00173 2.10731 A23 1.98275 0.00003 0.00000 -0.00973 -0.00973 1.97302 A24 2.02827 -0.00001 0.00000 0.00007 -0.00000 2.02827 A25 1.90299 0.00003 0.00000 0.00217 0.00214 1.90513 A26 1.50999 0.00001 0.00000 0.00339 0.00340 1.51339 A27 1.52828 0.00003 0.00000 0.00352 0.00353 1.53182 A28 1.72248 -0.00005 0.00000 0.00188 0.00188 1.72435 A29 2.11400 -0.00008 0.00000 -0.00230 -0.00230 2.11169 A30 2.10640 0.00006 0.00000 0.00090 0.00087 2.10728 A31 1.24125 0.00002 0.00000 0.00195 0.00195 1.24320 A32 1.97085 0.00008 0.00000 0.00414 0.00414 1.97499 A33 2.02900 -0.00000 0.00000 -0.00117 -0.00118 2.02782 A34 1.48650 -0.00017 0.00000 0.00811 0.00813 1.49463 D1 1.06285 0.00005 0.00000 0.00058 0.00058 1.06344 D2 -1.84516 0.00004 0.00000 -0.00723 -0.00724 -1.85240 D3 3.00694 -0.00008 0.00000 -0.00421 -0.00420 3.00274 D4 0.09893 -0.00009 0.00000 -0.01202 -0.01202 0.08691 D5 -0.48635 -0.00003 0.00000 0.01800 0.01802 -0.46833 D6 2.88883 -0.00004 0.00000 0.01019 0.01019 2.89902 D7 -0.89534 -0.00005 0.00000 -0.00401 -0.00402 -0.89936 D8 -3.01936 -0.00004 0.00000 -0.00430 -0.00432 -3.02368 D9 1.23241 -0.00003 0.00000 -0.00527 -0.00529 1.22711 D10 -3.06442 0.00001 0.00000 -0.00192 -0.00191 -3.06634 D11 1.09474 0.00002 0.00000 -0.00221 -0.00221 1.09253 D12 -0.93668 0.00003 0.00000 -0.00319 -0.00318 -0.93986 D13 2.06779 -0.00009 0.00000 -0.02139 -0.02140 2.04639 D14 -1.40906 -0.00005 0.00000 -0.00030 -0.00029 -1.40936 D15 -1.05716 -0.00015 0.00000 -0.00449 -0.00450 -1.06167 D16 1.85813 -0.00011 0.00000 -0.00851 -0.00851 1.84962 D17 -3.00045 -0.00006 0.00000 -0.00403 -0.00404 -3.00449 D18 -0.08515 -0.00002 0.00000 -0.00805 -0.00805 -0.09320 D19 0.47043 0.00015 0.00000 0.00563 0.00562 0.47605 D20 -2.89745 0.00019 0.00000 0.00161 0.00161 -2.89585 D21 0.89464 0.00004 0.00000 -0.00266 -0.00267 0.89197 D22 3.02025 -0.00004 0.00000 -0.00356 -0.00356 3.01669 D23 -1.22968 -0.00004 0.00000 -0.00531 -0.00531 -1.23499 D24 3.06258 0.00003 0.00000 -0.00230 -0.00232 3.06026 D25 -1.09500 -0.00005 0.00000 -0.00320 -0.00321 -1.09821 D26 0.93825 -0.00006 0.00000 -0.00495 -0.00496 0.93330 D27 0.00525 0.00000 0.00000 -0.00930 -0.00931 -0.00406 D28 -2.91445 -0.00003 0.00000 -0.00540 -0.00541 -2.91987 D29 2.91770 0.00002 0.00000 -0.00149 -0.00149 2.91622 D30 -0.00200 -0.00001 0.00000 0.00241 0.00241 0.00040 D31 -0.00027 -0.00003 0.00000 0.00431 0.00430 0.00402 D32 -0.42822 -0.00003 0.00000 0.00309 0.00307 -0.42515 D33 -1.70466 -0.00002 0.00000 -0.00034 -0.00034 -1.70501 D34 1.72358 0.00007 0.00000 0.01050 0.01048 1.73406 D35 0.43014 -0.00002 0.00000 0.00065 0.00066 0.43080 D36 0.00219 -0.00003 0.00000 -0.00057 -0.00056 0.00162 D37 -1.27425 -0.00001 0.00000 -0.00400 -0.00398 -1.27823 D38 2.15399 0.00007 0.00000 0.00684 0.00685 2.16083 D39 1.71171 0.00004 0.00000 -0.00327 -0.00328 1.70843 D40 1.28375 0.00003 0.00000 -0.00449 -0.00450 1.27925 D41 0.00732 0.00004 0.00000 -0.00791 -0.00792 -0.00060 D42 -2.84763 0.00013 0.00000 0.00292 0.00291 -2.84472 D43 -1.73819 -0.00006 0.00000 0.01384 0.01384 -1.72435 D44 -2.16614 -0.00006 0.00000 0.01262 0.01262 -2.15352 D45 2.84060 -0.00005 0.00000 0.00919 0.00920 2.84981 D46 -0.01434 0.00004 0.00000 0.02003 0.02003 0.00569 D47 2.16093 -0.00002 0.00000 -0.00383 -0.00377 2.15716 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.024179 0.001800 NO RMS Displacement 0.006824 0.001200 NO Predicted change in Energy=-1.171493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Feb 21 17:33:34 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520337 -0.574630 1.435323 2 6 0 0.515816 -0.570700 -1.432820 3 6 0 -0.277074 -1.393599 0.709274 4 6 0 -0.278098 -1.393701 -0.706251 5 6 0 -0.304658 1.450024 0.673453 6 6 0 -0.301581 1.450053 -0.677652 7 1 0 0.405829 -0.508575 2.505163 8 1 0 1.452623 -0.208843 1.046891 9 1 0 0.400505 -0.506414 -2.502777 10 1 0 1.450178 -0.207367 -1.046861 11 1 0 -1.083520 -1.919518 1.203237 12 1 0 -1.085415 -1.919332 -1.199016 13 1 0 0.493606 1.909149 1.230401 14 1 0 -1.206206 1.239124 1.221297 15 1 0 0.499557 1.910043 -1.230043 16 1 0 -1.201901 1.244283 -1.229621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.868149 0.000000 3 C 1.354150 2.427840 0.000000 4 C 2.427903 1.354818 1.415526 0.000000 5 C 2.315229 3.031977 2.843982 3.160864 0.000000 6 C 3.039663 2.306915 3.163940 2.843994 1.351108 7 H 1.077977 3.940009 2.115382 3.400645 2.774178 8 H 1.074168 2.675353 2.123555 2.733641 2.445267 9 H 3.940513 1.078071 3.400512 2.115487 3.796490 10 H 2.675952 1.074248 2.733964 2.123756 2.964097 11 H 2.105931 3.365409 1.082102 2.138067 3.498729 12 H 3.365473 2.106517 2.138079 1.082066 3.932973 13 H 2.492362 3.639078 3.431278 3.905761 1.076203 14 H 2.513257 3.644881 2.838429 3.392431 1.075826 15 H 3.643927 2.489070 3.908729 3.434215 2.116997 16 H 3.657386 2.507190 3.401917 2.843639 2.114016 6 7 8 9 10 6 C 0.000000 7 H 3.803546 0.000000 8 H 2.967021 1.819938 0.000000 9 H 2.766183 5.007943 3.714249 0.000000 10 H 2.439675 3.714602 2.093754 1.819598 0.000000 11 H 3.937407 2.429801 3.063148 4.234823 3.796581 12 H 3.498424 4.234972 3.796250 2.429833 3.063203 13 H 2.117489 2.734614 2.332226 4.447497 3.252782 14 H 2.113963 2.702114 3.032556 4.415557 3.780641 15 H 1.076360 4.450872 3.253066 2.732934 2.328231 16 H 1.075912 4.427857 3.786895 2.693245 3.028896 11 12 13 14 15 11 H 0.000000 12 H 2.402254 0.000000 13 H 4.140864 4.801317 0.000000 14 H 3.161075 3.980998 1.827123 0.000000 15 H 4.805468 4.144540 2.460451 3.060854 0.000000 16 H 3.992799 3.165906 3.060801 2.450927 1.827074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.77D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502399 -1.429230 0.513372 2 6 0 0.460451 1.438612 0.512108 3 6 0 1.278971 -0.691977 -0.315552 4 6 0 1.260357 0.723427 -0.315051 5 6 0 -1.563684 -0.693752 -0.228695 6 6 0 -1.581414 0.657232 -0.224161 7 1 0 0.445910 -2.499787 0.400458 8 1 0 0.169324 -1.046181 1.460035 9 1 0 0.377467 2.507688 0.400631 10 1 0 0.140129 1.047370 1.459912 11 1 0 1.778489 -1.178498 -1.143032 12 1 0 1.746534 1.223543 -1.142325 13 1 0 -1.982932 -1.257162 0.586789 14 1 0 -1.382018 -1.238265 -1.138587 15 1 0 -2.016047 1.203052 0.595428 16 1 0 -1.419334 1.212367 -1.131432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3349302 3.5413602 2.3134676 Leave Link 202 at Wed Feb 21 17:33:34 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1459211902 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Feb 21 17:33:34 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.1 (Enter /share/xacs_apps/g16/l402.exe) External calculation of energy and first derivatives. Running external command "/share/apps/anaconda3/bin/python3 /export/home/xacscloud/mlatom_versions/mlatom/interfaces/gaussian_interface.py R" input file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EIn" output file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EOu" message file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EMs" fchk file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EFC" mat. el file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EUF" Recovered energy= -17.8122596563 dipole= -0.076000000000 0.000000000000 0.076000000000 Energy= -17.8122597 NIter= 0. Dipole moment= -0.076000 0.000000 0.076000 Leave Link 402 at Wed Feb 21 17:33:38 2024, MaxMem= 104857600 cpu: 0.0 elap: 3.8 (Enter /share/xacs_apps/g16/l716.exe) Dipole =-7.60000000D-02 0.00000000D+00 7.60000000D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041837 0.000540468 0.000006851 2 6 0.000005455 0.000026827 0.000041478 3 6 -0.000124964 -0.000191261 -0.000240034 4 6 -0.000044470 0.000241376 0.000058671 5 6 0.000033881 -0.000292432 0.000331696 6 6 0.000039117 -0.000285237 -0.000295772 7 1 0.000027296 -0.000042321 0.000011877 8 1 0.000050874 0.000003376 0.000006746 9 1 -0.000012708 0.000012646 0.000020833 10 1 0.000016057 -0.000021403 0.000006730 11 1 0.000007579 -0.000021464 -0.000012074 12 1 0.000010798 -0.000017387 0.000004339 13 1 0.000069741 -0.000033038 -0.000001333 14 1 -0.000032142 0.000074436 0.000007628 15 1 -0.000014904 0.000021500 0.000014540 16 1 0.000010227 -0.000016087 0.000037824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540468 RMS 0.000133865 Leave Link 716 at Wed Feb 21 17:33:38 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291292 RMS 0.000058890 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02232 0.00412 0.00498 0.00702 0.01154 Eigenvalues --- 0.01208 0.01464 0.01511 0.01609 0.01760 Eigenvalues --- 0.01880 0.01933 0.02106 0.02428 0.02885 Eigenvalues --- 0.03377 0.03820 0.04184 0.04870 0.05740 Eigenvalues --- 0.06003 0.06566 0.07806 0.08749 0.09395 Eigenvalues --- 0.10962 0.11074 0.16221 0.27772 0.28371 Eigenvalues --- 0.30174 0.31351 0.31739 0.31982 0.32339 Eigenvalues --- 0.32555 0.32717 0.33196 0.35932 0.44614 Eigenvalues --- 0.45119 0.50759 Eigenvectors required to have negative eigenvalues: R6 R2 D19 D20 D5 1 0.58185 0.52010 -0.24186 -0.18494 0.17376 A34 R13 R16 D6 D42 1 0.16676 0.16497 0.15767 0.15566 -0.13313 RFO step: Lambda0=5.434304930D-06 Lambda=-5.29408021D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224106 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000301 ITry= 1 IFail=0 DXMaxC= 8.55D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55897 0.00025 0.00000 -0.00000 -0.00000 2.55897 R2 4.37515 -0.00029 0.00000 -0.00274 -0.00274 4.37241 R3 2.03708 0.00001 0.00000 0.00008 0.00008 2.03716 R4 2.02988 0.00002 0.00000 0.00010 0.00010 2.02998 R5 2.56023 -0.00010 0.00000 -0.00156 -0.00156 2.55868 R6 4.35944 -0.00020 0.00000 0.01681 0.01680 4.37624 R7 2.03726 -0.00002 0.00000 -0.00014 -0.00014 2.03711 R8 2.03003 0.00001 0.00000 -0.00010 -0.00011 2.02993 R9 2.67496 -0.00010 0.00000 0.00074 0.00074 2.67570 R10 2.04488 -0.00000 0.00000 -0.00001 -0.00001 2.04487 R11 2.04481 -0.00000 0.00000 0.00004 0.00004 2.04485 R12 2.55322 0.00021 0.00000 -0.00077 -0.00077 2.55246 R13 4.62088 -0.00004 0.00000 -0.00179 -0.00179 4.61909 R14 2.03373 0.00007 0.00000 0.00022 0.00022 2.03395 R15 2.03302 0.00002 0.00000 0.00007 0.00007 2.03308 R16 4.61032 0.00001 0.00000 0.00900 0.00900 4.61932 R17 2.03402 -0.00001 0.00000 -0.00013 -0.00013 2.03389 R18 2.03318 -0.00002 0.00000 -0.00015 -0.00015 2.03303 R19 4.40727 -0.00003 0.00000 -0.00344 -0.00344 4.40383 A1 1.71390 -0.00008 0.00000 0.00124 0.00124 1.71514 A2 2.10206 0.00003 0.00000 -0.00036 -0.00036 2.10171 A3 2.12134 -0.00001 0.00000 0.00006 0.00006 2.12139 A4 1.80817 0.00001 0.00000 0.00022 0.00022 1.80838 A5 2.01552 -0.00003 0.00000 -0.00028 -0.00028 2.01524 A6 1.72028 -0.00011 0.00000 -0.00528 -0.00527 1.71501 A7 2.10110 0.00000 0.00000 0.00080 0.00079 2.10189 A8 2.12054 -0.00002 0.00000 0.00108 0.00107 2.12161 A9 1.80776 0.00001 0.00000 0.00091 0.00091 1.80867 A10 2.01467 0.00002 0.00000 0.00066 0.00064 2.01532 A11 2.13724 -0.00001 0.00000 0.00006 0.00005 2.13729 A12 2.08064 0.00002 0.00000 0.00004 0.00004 2.08068 A13 2.04419 -0.00000 0.00000 -0.00037 -0.00037 2.04383 A14 2.13627 0.00007 0.00000 0.00110 0.00110 2.13737 A15 2.08067 -0.00002 0.00000 0.00019 0.00018 2.08085 A16 2.04425 -0.00004 0.00000 -0.00040 -0.00041 2.04385 A17 1.90527 -0.00005 0.00000 0.00026 0.00026 1.90553 A18 1.50923 0.00001 0.00000 -0.00013 -0.00013 1.50910 A19 1.53039 0.00004 0.00000 0.00129 0.00129 1.53168 A20 1.72247 -0.00004 0.00000 0.00063 0.00063 1.72310 A21 2.11275 -0.00000 0.00000 -0.00054 -0.00053 2.11222 A22 2.10731 -0.00000 0.00000 0.00022 0.00022 2.10753 A23 1.97302 0.00005 0.00000 0.00132 0.00131 1.97434 A24 2.02827 0.00000 0.00000 -0.00009 -0.00009 2.02818 A25 1.90513 0.00006 0.00000 -0.00060 -0.00060 1.90452 A26 1.51339 -0.00001 0.00000 -0.00360 -0.00360 1.50979 A27 1.53182 -0.00002 0.00000 -0.00220 -0.00220 1.52962 A28 1.72435 0.00003 0.00000 -0.00059 -0.00059 1.72377 A29 2.11169 -0.00002 0.00000 0.00084 0.00083 2.11252 A30 2.10728 -0.00000 0.00000 0.00049 0.00048 2.10776 A31 1.24320 -0.00000 0.00000 -0.00241 -0.00241 1.24079 A32 1.97499 -0.00001 0.00000 -0.00313 -0.00313 1.97186 A33 2.02782 0.00002 0.00000 0.00052 0.00051 2.02833 A34 1.49463 -0.00010 0.00000 0.00023 0.00023 1.49486 D1 1.06344 0.00005 0.00000 0.00065 0.00066 1.06409 D2 -1.85240 0.00005 0.00000 0.00212 0.00212 -1.85028 D3 3.00274 0.00002 0.00000 0.00163 0.00164 3.00438 D4 0.08691 0.00002 0.00000 0.00310 0.00310 0.09001 D5 -0.46833 -0.00003 0.00000 -0.00050 -0.00050 -0.46883 D6 2.89902 -0.00004 0.00000 0.00096 0.00096 2.89998 D7 -0.89936 0.00001 0.00000 0.00122 0.00122 -0.89814 D8 -3.02368 0.00002 0.00000 0.00180 0.00180 -3.02188 D9 1.22711 0.00002 0.00000 0.00200 0.00200 1.22911 D10 -3.06634 0.00001 0.00000 0.00105 0.00105 -3.06529 D11 1.09253 0.00002 0.00000 0.00163 0.00163 1.09416 D12 -0.93986 0.00002 0.00000 0.00183 0.00183 -0.93803 D13 2.04639 -0.00001 0.00000 0.00143 0.00143 2.04782 D14 -1.40936 -0.00005 0.00000 -0.00062 -0.00062 -1.40998 D15 -1.06167 -0.00006 0.00000 -0.00245 -0.00245 -1.06412 D16 1.84962 -0.00001 0.00000 0.00207 0.00207 1.85169 D17 -3.00449 0.00000 0.00000 -0.00025 -0.00025 -3.00474 D18 -0.09320 0.00004 0.00000 0.00428 0.00428 -0.08892 D19 0.47605 -0.00001 0.00000 -0.00927 -0.00928 0.46677 D20 -2.89585 0.00003 0.00000 -0.00475 -0.00475 -2.90060 D21 0.89197 0.00005 0.00000 0.00232 0.00232 0.89429 D22 3.01669 0.00003 0.00000 0.00178 0.00178 3.01846 D23 -1.23499 0.00005 0.00000 0.00274 0.00274 -1.23225 D24 3.06026 0.00001 0.00000 0.00142 0.00142 3.06168 D25 -1.09821 -0.00001 0.00000 0.00088 0.00088 -1.09733 D26 0.93330 0.00001 0.00000 0.00184 0.00184 0.93514 D27 -0.00406 0.00005 0.00000 0.00512 0.00512 0.00107 D28 -2.91987 0.00001 0.00000 0.00062 0.00062 -2.91925 D29 2.91622 0.00006 0.00000 0.00374 0.00374 2.91995 D30 0.00040 0.00001 0.00000 -0.00077 -0.00076 -0.00036 D31 0.00402 -0.00000 0.00000 -0.00180 -0.00180 0.00222 D32 -0.42515 0.00000 0.00000 -0.00046 -0.00046 -0.42561 D33 -1.70501 -0.00001 0.00000 0.00271 0.00271 -1.70229 D34 1.73406 0.00001 0.00000 -0.00472 -0.00472 1.72934 D35 0.43080 0.00001 0.00000 -0.00133 -0.00133 0.42947 D36 0.00162 0.00001 0.00000 0.00002 0.00002 0.00164 D37 -1.27823 0.00000 0.00000 0.00319 0.00319 -1.27505 D38 2.16083 0.00002 0.00000 -0.00425 -0.00425 2.15658 D39 1.70843 -0.00001 0.00000 -0.00202 -0.00202 1.70641 D40 1.27925 -0.00001 0.00000 -0.00067 -0.00068 1.27858 D41 -0.00060 -0.00003 0.00000 0.00249 0.00249 0.00189 D42 -2.84472 -0.00000 0.00000 -0.00494 -0.00494 -2.84966 D43 -1.72435 -0.00002 0.00000 -0.00368 -0.00368 -1.72802 D44 -2.15352 -0.00001 0.00000 -0.00233 -0.00233 -2.15585 D45 2.84981 -0.00003 0.00000 0.00084 0.00084 2.85064 D46 0.00569 -0.00001 0.00000 -0.00660 -0.00660 -0.00091 D47 2.15716 0.00002 0.00000 0.00170 0.00170 2.15886 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008546 0.001800 NO RMS Displacement 0.002243 0.001200 NO Predicted change in Energy= 7.080290D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Feb 21 17:33:38 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519623 -0.573327 1.434414 2 6 0 0.518722 -0.575087 -1.435001 3 6 0 -0.277232 -1.392820 0.708346 4 6 0 -0.278043 -1.393201 -0.707571 5 6 0 -0.304915 1.450907 0.675346 6 6 0 -0.303695 1.452111 -0.675355 7 1 0 0.405591 -0.508545 2.504424 8 1 0 1.452064 -0.207437 1.046305 9 1 0 0.403843 -0.510936 -2.504936 10 1 0 1.451145 -0.208361 -1.047719 11 1 0 -1.084358 -1.918035 1.201938 12 1 0 -1.085526 -1.918963 -1.199973 13 1 0 0.494766 1.909211 1.231164 14 1 0 -1.206109 1.241644 1.224469 15 1 0 0.497685 1.909794 -1.229176 16 1 0 -1.203560 1.243045 -1.226674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.869416 0.000000 3 C 1.354149 2.428203 0.000000 4 C 2.428284 1.353994 1.415918 0.000000 5 C 2.313778 3.039177 2.844054 3.162615 0.000000 6 C 3.038318 2.315807 3.163694 2.845610 1.350702 7 H 1.078018 3.941611 2.115203 3.401013 2.773048 8 H 1.074222 2.676410 2.123633 2.734116 2.444318 9 H 3.941544 1.077994 3.400994 2.115155 3.803335 10 H 2.676176 1.074192 2.733861 2.123591 2.967469 11 H 2.105953 3.365535 1.082098 2.138181 3.497800 12 H 3.365595 2.105909 2.138188 1.082087 3.934743 13 H 2.490969 3.644276 3.431142 3.906643 1.076320 14 H 2.513235 3.653537 2.840704 3.396542 1.075862 15 H 3.641577 2.493480 3.906629 3.432726 2.117061 16 H 3.653759 2.513017 3.398554 2.841803 2.113871 6 7 8 9 10 6 C 0.000000 7 H 3.802400 0.000000 8 H 2.966631 1.819859 0.000000 9 H 2.775163 5.009360 3.715129 0.000000 10 H 2.444439 3.714972 2.094024 1.819855 0.000000 11 H 3.935930 2.429626 3.063300 4.235042 3.796409 12 H 3.500089 4.235005 3.796637 2.429750 3.063338 13 H 2.116906 2.733988 2.330406 4.452395 3.254548 14 H 2.113759 2.701671 3.032732 4.424019 3.785017 15 H 1.076291 4.449339 3.251356 2.737938 2.329934 16 H 1.075835 4.424763 3.784530 2.700768 3.030852 11 12 13 14 15 11 H 0.000000 12 H 2.401911 0.000000 13 H 4.140326 4.802361 0.000000 14 H 3.162105 3.985210 1.827202 0.000000 15 H 4.802651 4.143283 2.460342 3.060999 0.000000 16 H 3.988081 3.164322 3.060892 2.451145 1.827238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.02D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481302 -1.434923 0.513739 2 6 0 0.485970 1.434489 0.512953 3 6 0 1.268047 -0.709609 -0.316125 4 6 0 1.269848 0.706308 -0.316859 5 6 0 -1.574375 -0.673695 -0.226730 6 6 0 -1.574140 0.677006 -0.225374 7 1 0 0.410782 -2.504854 0.402400 8 1 0 0.154501 -1.046539 1.460476 9 1 0 0.418244 2.504501 0.400882 10 1 0 0.157537 1.047482 1.459656 11 1 0 1.759087 -1.203651 -1.144218 12 1 0 1.762433 1.198258 -1.145266 13 1 0 -1.999945 -1.229129 0.591101 14 1 0 -1.402948 -1.222935 -1.135810 15 1 0 -1.997881 1.231209 0.594202 16 1 0 -1.401724 1.228208 -1.133046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3314103 3.5374716 2.3116861 Leave Link 202 at Wed Feb 21 17:33:38 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 120 primitive gaussians, 40 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0887392536 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Feb 21 17:33:38 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.1 (Enter /share/xacs_apps/g16/l402.exe) External calculation of energy and first derivatives. Running external command "/share/apps/anaconda3/bin/python3 /export/home/xacscloud/mlatom_versions/mlatom/interfaces/gaussian_interface.py R" input file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EIn" output file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EOu" message file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EMs" fchk file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EFC" mat. el file "/job_dir/opt_ts_xtb_1689366/Gau-138816.EUF" Recovered energy= -17.8122592324 dipole= -0.074000000000 0.000000000000 0.076000000000 Energy= -17.8122592 NIter= 0. Dipole moment= -0.074000 0.000000 0.076000 Leave Link 402 at Wed Feb 21 17:33:42 2024, MaxMem= 104857600 cpu: 0.0 elap: 3.9 (Enter /share/xacs_apps/g16/l716.exe) Dipole =-7.40000000D-02 0.00000000D+00 7.60000000D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003820 0.000024538 0.000027516 2 6 0.000026788 0.000106941 -0.000076974 3 6 -0.000057966 0.000042923 -0.000042978 4 6 -0.000022788 -0.000052714 0.000091341 5 6 0.000008239 0.000052648 0.000076297 6 6 -0.000014673 -0.000073840 -0.000059858 7 1 0.000005495 -0.000002409 -0.000007062 8 1 0.000001315 0.000000386 -0.000003262 9 1 0.000001700 0.000001452 -0.000003075 10 1 0.000016949 -0.000017762 0.000003331 11 1 0.000011057 -0.000008399 -0.000002967 12 1 0.000006464 -0.000003479 -0.000001615 13 1 0.000003254 -0.000031743 -0.000002935 14 1 0.000005174 -0.000019400 -0.000003034 15 1 0.000007933 -0.000015547 0.000004462 16 1 -0.000002762 -0.000003595 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106941 RMS 0.000035007 Leave Link 716 at Wed Feb 21 17:33:42 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080863 RMS 0.000015194 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01941 0.00429 0.00506 0.00701 0.01140 Eigenvalues --- 0.01214 0.01474 0.01524 0.01612 0.01755 Eigenvalues --- 0.01864 0.01946 0.02093 0.02430 0.02902 Eigenvalues --- 0.03400 0.03822 0.04188 0.04871 0.05741 Eigenvalues --- 0.06007 0.06568 0.07806 0.08746 0.09418 Eigenvalues --- 0.10963 0.11077 0.16221 0.27772 0.28370 Eigenvalues --- 0.30173 0.31350 0.31739 0.31982 0.32340 Eigenvalues --- 0.32556 0.32719 0.33197 0.35942 0.44613 Eigenvalues --- 0.45140 0.50775 Eigenvectors required to have negative eigenvalues: R6 R2 D19 D5 D20 1 -0.55690 -0.52406 0.22927 -0.19298 0.17885 R13 R16 A34 D6 D45 1 -0.17731 -0.16295 -0.16112 -0.15897 -0.14657 RFO step: Lambda0=1.415766033D-07 Lambda=-3.51027519D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032789 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 ITry= 1 IFail=0 DXMaxC= 9.53D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55897 0.00002 0.00000 -0.00010 -0.00010 2.55887 R2 4.37241 -0.00004 0.00000 0.00198 0.00198 4.37439 R3 2.03716 -0.00001 0.00000 -0.00005 -0.00005 2.03711 R4 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 R5 2.55868 0.00008 0.00000 0.00021 0.00021 2.55889 R6 4.37624 -0.00005 0.00000 -0.00025 -0.00025 4.37599 R7 2.03711 0.00000 0.00000 -0.00000 -0.00000 2.03711 R8 2.02993 0.00000 0.00000 0.00004 0.00004 2.02997 R9 2.67570 -0.00002 0.00000 -0.00001 -0.00001 2.67568 R10 2.04487 -0.00001 0.00000 -0.00002 -0.00002 2.04485 R11 2.04485 -0.00000 0.00000 -0.00000 -0.00000 2.04485 R12 2.55246 0.00006 0.00000 -0.00004 -0.00004 2.55241 R13 4.61909 -0.00000 0.00000 0.00090 0.00090 4.62000 R14 2.03395 -0.00001 0.00000 -0.00007 -0.00007 2.03388 R15 2.03308 -0.00000 0.00000 -0.00004 -0.00004 2.03305 R16 4.61932 0.00001 0.00000 0.00082 0.00082 4.62014 R17 2.03389 -0.00000 0.00000 -0.00002 -0.00002 2.03387 R18 2.03303 0.00000 0.00000 0.00001 0.00001 2.03304 R19 4.40383 -0.00001 0.00000 -0.00073 -0.00073 4.40310 A1 1.71514 -0.00002 0.00000 -0.00082 -0.00082 1.71431 A2 2.10171 0.00001 0.00000 0.00019 0.00019 2.10190 A3 2.12139 -0.00000 0.00000 0.00003 0.00003 2.12143 A4 1.80838 0.00000 0.00000 0.00024 0.00024 1.80862 A5 2.01524 -0.00000 0.00000 0.00011 0.00011 2.01536 A6 1.71501 -0.00004 0.00000 -0.00040 -0.00040 1.71460 A7 2.10189 0.00001 0.00000 0.00000 0.00000 2.10189 A8 2.12161 -0.00002 0.00000 -0.00012 -0.00012 2.12148 A9 1.80867 0.00001 0.00000 0.00009 0.00009 1.80876 A10 2.01532 0.00001 0.00000 0.00006 0.00006 2.01538 A11 2.13729 0.00001 0.00000 0.00022 0.00022 2.13751 A12 2.08068 -0.00000 0.00000 0.00003 0.00003 2.08071 A13 2.04383 -0.00001 0.00000 -0.00001 -0.00001 2.04382 A14 2.13737 0.00001 0.00000 0.00013 0.00013 2.13751 A15 2.08085 -0.00001 0.00000 -0.00010 -0.00010 2.08075 A16 2.04385 -0.00001 0.00000 -0.00005 -0.00005 2.04380 A17 1.90553 -0.00001 0.00000 -0.00039 -0.00039 1.90514 A18 1.50910 -0.00000 0.00000 -0.00082 -0.00082 1.50828 A19 1.53168 -0.00001 0.00000 -0.00059 -0.00059 1.53109 A20 1.72310 -0.00001 0.00000 -0.00029 -0.00029 1.72281 A21 2.11222 0.00001 0.00000 0.00019 0.00019 2.11240 A22 2.10753 -0.00000 0.00000 0.00012 0.00012 2.10765 A23 1.97434 -0.00000 0.00000 -0.00069 -0.00069 1.97365 A24 2.02818 0.00000 0.00000 0.00021 0.00021 2.02839 A25 1.90452 0.00002 0.00000 0.00046 0.00046 1.90499 A26 1.50979 -0.00002 0.00000 -0.00054 -0.00054 1.50925 A27 1.52962 -0.00000 0.00000 -0.00007 -0.00007 1.52955 A28 1.72377 0.00001 0.00000 0.00032 0.00032 1.72408 A29 2.11252 -0.00000 0.00000 -0.00001 -0.00001 2.11251 A30 2.10776 -0.00000 0.00000 -0.00007 -0.00007 2.10769 A31 1.24079 -0.00001 0.00000 -0.00041 -0.00041 1.24038 A32 1.97186 -0.00000 0.00000 -0.00008 -0.00008 1.97178 A33 2.02833 0.00000 0.00000 0.00012 0.00012 2.02845 A34 1.49486 -0.00002 0.00000 0.00047 0.00047 1.49533 D1 1.06409 0.00001 0.00000 0.00069 0.00069 1.06478 D2 -1.85028 0.00000 0.00000 -0.00058 -0.00058 -1.85085 D3 3.00438 0.00001 0.00000 0.00048 0.00048 3.00486 D4 0.09001 -0.00001 0.00000 -0.00078 -0.00078 0.08923 D5 -0.46883 0.00001 0.00000 0.00172 0.00172 -0.46711 D6 2.89998 -0.00000 0.00000 0.00046 0.00046 2.90044 D7 -0.89814 0.00000 0.00000 0.00001 0.00001 -0.89813 D8 -3.02188 -0.00000 0.00000 0.00017 0.00017 -3.02171 D9 1.22911 -0.00000 0.00000 -0.00016 -0.00016 1.22895 D10 -3.06529 0.00000 0.00000 0.00004 0.00004 -3.06524 D11 1.09416 -0.00000 0.00000 0.00020 0.00020 1.09436 D12 -0.93803 -0.00000 0.00000 -0.00012 -0.00012 -0.93816 D13 2.04782 -0.00001 0.00000 -0.00128 -0.00128 2.04654 D14 -1.40998 -0.00001 0.00000 -0.00009 -0.00009 -1.41007 D15 -1.06412 0.00000 0.00000 -0.00003 -0.00003 -1.06415 D16 1.85169 0.00000 0.00000 -0.00013 -0.00013 1.85156 D17 -3.00474 0.00001 0.00000 0.00013 0.00013 -3.00461 D18 -0.08892 0.00000 0.00000 0.00003 0.00003 -0.08890 D19 0.46677 0.00001 0.00000 0.00034 0.00034 0.46712 D20 -2.90060 0.00001 0.00000 0.00024 0.00024 -2.90035 D21 0.89429 -0.00000 0.00000 0.00026 0.00026 0.89455 D22 3.01846 -0.00001 0.00000 0.00011 0.00011 3.01858 D23 -1.23225 -0.00000 0.00000 0.00028 0.00028 -1.23197 D24 3.06168 0.00000 0.00000 0.00014 0.00014 3.06181 D25 -1.09733 -0.00000 0.00000 -0.00001 -0.00001 -1.09734 D26 0.93514 0.00000 0.00000 0.00016 0.00016 0.93530 D27 0.00107 -0.00001 0.00000 -0.00082 -0.00082 0.00025 D28 -2.91925 -0.00001 0.00000 -0.00071 -0.00071 -2.91996 D29 2.91995 0.00001 0.00000 0.00043 0.00043 2.92038 D30 -0.00036 0.00001 0.00000 0.00053 0.00053 0.00017 D31 0.00222 -0.00001 0.00000 -0.00024 -0.00024 0.00198 D32 -0.42561 -0.00001 0.00000 -0.00017 -0.00017 -0.42578 D33 -1.70229 -0.00000 0.00000 0.00013 0.00013 -1.70217 D34 1.72934 -0.00000 0.00000 -0.00006 -0.00006 1.72928 D35 0.42947 -0.00001 0.00000 -0.00037 -0.00037 0.42909 D36 0.00164 -0.00001 0.00000 -0.00030 -0.00030 0.00134 D37 -1.27505 -0.00000 0.00000 -0.00000 -0.00000 -1.27505 D38 2.15658 -0.00000 0.00000 -0.00019 -0.00019 2.15640 D39 1.70641 -0.00002 0.00000 -0.00144 -0.00144 1.70497 D40 1.27858 -0.00001 0.00000 -0.00136 -0.00136 1.27722 D41 0.00189 -0.00001 0.00000 -0.00106 -0.00106 0.00083 D42 -2.84966 -0.00001 0.00000 -0.00125 -0.00125 -2.85091 D43 -1.72802 0.00000 0.00000 0.00069 0.00069 -1.72733 D44 -2.15585 0.00000 0.00000 0.00077 0.00077 -2.15509 D45 2.85064 0.00001 0.00000 0.00107 0.00107 2.85171 D46 -0.00091 0.00001 0.00000 0.00088 0.00088 -0.00003 D47 2.15886 -0.00000 0.00000 -0.00010 -0.00010 2.15876 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000953 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-1.047280D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3541 -DE/DX = 0.0 ! ! R2 R(1,5) 2.3138 -DE/DX = 0.0 ! ! R3 R(1,7) 1.078 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,4) 1.354 -DE/DX = 0.0001 ! ! R6 R(2,6) 2.3158 -DE/DX = -0.0001 ! ! R7 R(2,9) 1.078 -DE/DX = 0.0 ! ! R8 R(2,10) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4159 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0821 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0821 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3507 -DE/DX = 0.0001 ! ! R13 R(5,8) 2.4443 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0763 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0759 -DE/DX = 0.0 ! ! R16 R(6,10) 2.4444 -DE/DX = 0.0 ! ! R17 R(6,15) 1.0763 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0758 -DE/DX = 0.0 ! ! R19 R(8,13) 2.3304 -DE/DX = 0.0 ! ! A1 A(3,1,5) 98.27 -DE/DX = 0.0 ! ! A2 A(3,1,7) 120.4189 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.547 -DE/DX = 0.0 ! ! A4 A(5,1,7) 103.6127 -DE/DX = 0.0 ! ! A5 A(7,1,8) 115.465 -DE/DX = 0.0 ! ! A6 A(4,2,6) 98.2626 -DE/DX = 0.0 ! ! A7 A(4,2,9) 120.4295 -DE/DX = 0.0 ! ! A8 A(4,2,10) 121.559 -DE/DX = 0.0 ! ! A9 A(6,2,9) 103.6291 -DE/DX = 0.0 ! ! A10 A(9,2,10) 115.4691 -DE/DX = 0.0 ! ! A11 A(1,3,4) 122.4579 -DE/DX = 0.0 ! ! A12 A(1,3,11) 119.2143 -DE/DX = 0.0 ! ! A13 A(4,3,11) 117.1026 -DE/DX = 0.0 ! ! A14 A(2,4,3) 122.4625 -DE/DX = 0.0 ! ! A15 A(2,4,12) 119.224 -DE/DX = 0.0 ! ! A16 A(3,4,12) 117.104 -DE/DX = 0.0 ! ! A17 A(1,5,6) 109.1791 -DE/DX = 0.0 ! ! A18 A(1,5,13) 86.4649 -DE/DX = 0.0 ! ! A19 A(1,5,14) 87.7587 -DE/DX = 0.0 ! ! A20 A(6,5,8) 98.7265 -DE/DX = 0.0 ! ! A21 A(6,5,13) 121.0212 -DE/DX = 0.0 ! ! A22 A(6,5,14) 120.7526 -DE/DX = 0.0 ! ! A23 A(8,5,14) 113.1213 -DE/DX = 0.0 ! ! A24 A(13,5,14) 116.2061 -DE/DX = 0.0 ! ! A25 A(2,6,5) 109.1212 -DE/DX = 0.0 ! ! A26 A(2,6,15) 86.5046 -DE/DX = 0.0 ! ! A27 A(2,6,16) 87.6407 -DE/DX = 0.0 ! ! A28 A(5,6,10) 98.7645 -DE/DX = 0.0 ! ! A29 A(5,6,15) 121.0386 -DE/DX = 0.0 ! ! A30 A(5,6,16) 120.7657 -DE/DX = 0.0 ! ! A31 A(10,6,15) 71.0921 -DE/DX = 0.0 ! ! A32 A(10,6,16) 112.9794 -DE/DX = 0.0 ! ! A33 A(15,6,16) 116.2145 -DE/DX = 0.0 ! ! A34 A(1,8,13) 85.6493 -DE/DX = 0.0 ! ! D1 D(5,1,3,4) 60.9681 -DE/DX = 0.0 ! ! D2 D(5,1,3,11) -106.013 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 172.1381 -DE/DX = 0.0 ! ! D4 D(7,1,3,11) 5.1569 -DE/DX = 0.0 ! ! D5 D(8,1,3,4) -26.8619 -DE/DX = 0.0 ! ! D6 D(8,1,3,11) 166.1569 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -51.4597 -DE/DX = 0.0 ! ! D8 D(3,1,5,13) -173.1409 -DE/DX = 0.0 ! ! D9 D(3,1,5,14) 70.423 -DE/DX = 0.0 ! ! D10 D(7,1,5,6) -175.628 -DE/DX = 0.0 ! ! D11 D(7,1,5,13) 62.6909 -DE/DX = 0.0 ! ! D12 D(7,1,5,14) -53.7453 -DE/DX = 0.0 ! ! D13 D(3,1,8,13) 117.3315 -DE/DX = 0.0 ! ! D14 D(7,1,8,13) -80.7858 -DE/DX = 0.0 ! ! D15 D(6,2,4,3) -60.9697 -DE/DX = 0.0 ! ! D16 D(6,2,4,12) 106.0941 -DE/DX = 0.0 ! ! D17 D(9,2,4,3) -172.1586 -DE/DX = 0.0 ! ! D18 D(9,2,4,12) -5.0948 -DE/DX = 0.0 ! ! D19 D(10,2,4,3) 26.7442 -DE/DX = 0.0 ! ! D20 D(10,2,4,12) -166.192 -DE/DX = 0.0 ! ! D21 D(4,2,6,5) 51.2389 -DE/DX = 0.0 ! ! D22 D(4,2,6,15) 172.9452 -DE/DX = 0.0 ! ! D23 D(4,2,6,16) -70.6027 -DE/DX = 0.0 ! ! D24 D(9,2,6,5) 175.4213 -DE/DX = 0.0 ! ! D25 D(9,2,6,15) -62.8724 -DE/DX = 0.0 ! ! D26 D(9,2,6,16) 53.5797 -DE/DX = 0.0 ! ! D27 D(1,3,4,2) 0.0612 -DE/DX = 0.0 ! ! D28 D(1,3,4,12) -167.2606 -DE/DX = 0.0 ! ! D29 D(11,3,4,2) 167.3011 -DE/DX = 0.0 ! ! D30 D(11,3,4,12) -0.0208 -DE/DX = 0.0 ! ! D31 D(1,5,6,2) 0.1274 -DE/DX = 0.0 ! ! D32 D(1,5,6,10) -24.3855 -DE/DX = 0.0 ! ! D33 D(1,5,6,15) -97.5343 -DE/DX = 0.0 ! ! D34 D(1,5,6,16) 99.0838 -DE/DX = 0.0 ! ! D35 D(8,5,6,2) 24.6067 -DE/DX = 0.0 ! ! D36 D(8,5,6,10) 0.0939 -DE/DX = 0.0 ! ! D37 D(8,5,6,15) -73.0549 -DE/DX = 0.0 ! ! D38 D(8,5,6,16) 123.5632 -DE/DX = 0.0 ! ! D39 D(13,5,6,2) 97.7699 -DE/DX = 0.0 ! ! D40 D(13,5,6,10) 73.2571 -DE/DX = 0.0 ! ! D41 D(13,5,6,15) 0.1083 -DE/DX = 0.0 ! ! D42 D(13,5,6,16) -163.2736 -DE/DX = 0.0 ! ! D43 D(14,5,6,2) -99.0085 -DE/DX = 0.0 ! ! D44 D(14,5,6,10) -123.5214 -DE/DX = 0.0 ! ! D45 D(14,5,6,15) 163.3299 -DE/DX = 0.0 ! ! D46 D(14,5,6,16) -0.052 -DE/DX = 0.0 ! ! D47 D(13,5,8,1) 123.6934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Largest change from initial coordinates is atom 13 0.321 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Feb 21 17:33:42 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519623 -0.573327 1.434414 2 6 0 0.518722 -0.575087 -1.435001 3 6 0 -0.277232 -1.392820 0.708346 4 6 0 -0.278043 -1.393201 -0.707571 5 6 0 -0.304915 1.450907 0.675346 6 6 0 -0.303695 1.452111 -0.675355 7 1 0 0.405591 -0.508545 2.504424 8 1 0 1.452064 -0.207437 1.046305 9 1 0 0.403843 -0.510936 -2.504936 10 1 0 1.451145 -0.208361 -1.047719 11 1 0 -1.084358 -1.918035 1.201938 12 1 0 -1.085526 -1.918963 -1.199973 13 1 0 0.494766 1.909211 1.231164 14 1 0 -1.206109 1.241644 1.224469 15 1 0 0.497685 1.909794 -1.229176 16 1 0 -1.203560 1.243045 -1.226674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.869416 0.000000 3 C 1.354149 2.428203 0.000000 4 C 2.428284 1.353994 1.415918 0.000000 5 C 2.313778 3.039177 2.844054 3.162615 0.000000 6 C 3.038318 2.315807 3.163694 2.845610 1.350702 7 H 1.078018 3.941611 2.115203 3.401013 2.773048 8 H 1.074222 2.676410 2.123633 2.734116 2.444318 9 H 3.941544 1.077994 3.400994 2.115155 3.803335 10 H 2.676176 1.074192 2.733861 2.123591 2.967469 11 H 2.105953 3.365535 1.082098 2.138181 3.497800 12 H 3.365595 2.105909 2.138188 1.082087 3.934743 13 H 2.490969 3.644276 3.431142 3.906643 1.076320 14 H 2.513235 3.653537 2.840704 3.396542 1.075862 15 H 3.641577 2.493480 3.906629 3.432726 2.117061 16 H 3.653759 2.513017 3.398554 2.841803 2.113871 6 7 8 9 10 6 C 0.000000 7 H 3.802400 0.000000 8 H 2.966631 1.819859 0.000000 9 H 2.775163 5.009360 3.715129 0.000000 10 H 2.444439 3.714972 2.094024 1.819855 0.000000 11 H 3.935930 2.429626 3.063300 4.235042 3.796409 12 H 3.500089 4.235005 3.796637 2.429750 3.063338 13 H 2.116906 2.733988 2.330406 4.452395 3.254548 14 H 2.113759 2.701671 3.032732 4.424019 3.785017 15 H 1.076291 4.449339 3.251356 2.737938 2.329934 16 H 1.075835 4.424763 3.784530 2.700768 3.030852 11 12 13 14 15 11 H 0.000000 12 H 2.401911 0.000000 13 H 4.140326 4.802361 0.000000 14 H 3.162105 3.985210 1.827202 0.000000 15 H 4.802651 4.143283 2.460342 3.060999 0.000000 16 H 3.988081 3.164322 3.060892 2.451145 1.827238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=3 Diff= 5.77D-16 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481302 -1.434923 0.513739 2 6 0 0.485970 1.434489 0.512953 3 6 0 1.268047 -0.709609 -0.316125 4 6 0 1.269848 0.706308 -0.316859 5 6 0 -1.574375 -0.673695 -0.226730 6 6 0 -1.574140 0.677006 -0.225374 7 1 0 0.410782 -2.504854 0.402400 8 1 0 0.154501 -1.046539 1.460476 9 1 0 0.418244 2.504501 0.400882 10 1 0 0.157537 1.047482 1.459656 11 1 0 1.759087 -1.203651 -1.144218 12 1 0 1.762433 1.198258 -1.145266 13 1 0 -1.999945 -1.229129 0.591101 14 1 0 -1.402948 -1.222935 -1.135810 15 1 0 -1.997881 1.231209 0.594202 16 1 0 -1.401724 1.228208 -1.133046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3314103 3.5374716 2.3116861 Leave Link 202 at Wed Feb 21 17:33:42 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l601.exe) Leave Link 601 at Wed Feb 21 17:33:42 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 (Enter /share/xacs_apps/g16/l9999.exe) 1\1\GINC-W010\FTS\RExternal='/share/apps/anaconda3/bin/python3 /export /home/xacscloud/mlatom_versio\ZDO\C6H10\XACS0584\21-Feb-2024\0\\#p opt (ts,calcfc,noeigen,nomicro) external='/share/apps/anaconda3/bin/python 3 /export/home/xacscloud/mlatom_versions/mlatom/interfaces/gaussian_in terface.py'\\13649202-d21e-4272-989a-1459ec184fb1\\0,1\C,0.5196225318, -0.5733274751,1.4344136478\C,0.5187218033,-0.5750866652,-1.4350012428\ C,-0.2772322401,-1.3928203878,0.7083461625\C,-0.2780434197,-1.39320143 5,-0.7075713705\C,-0.3049146716,1.4509071398,0.6753461719\C,-0.3036946 151,1.4521109917,-0.6753546101\H,0.4055907565,-0.5085449138,2.50442395 38\H,1.4520641566,-0.2074365084,1.0463045276\H,0.4038433409,-0.5109360 257,-2.5049355438\H,1.4511449013,-0.2083608933,-1.047719108\H,-1.08435 81117,-1.9180353149,1.2019376931\H,-1.0855258172,-1.9189629396,-1.1999 731591\H,0.494765917,1.9092112653,1.2311639205\H,-1.206109383,1.241644 1824,1.2244688762\H,0.4976851178,1.909794387,-1.2291758376\H,-1.203560 2268,1.2430445726,-1.2266740816\\Version=ES64L-G16RevA.03\HF=-17.81225 92\RMSD=0.000e+00\RMSF=3.501e-05\Dipole=0.0728897,0.0770655,0.0000711\ PG=C01 [X(C6H10)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 29.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 21 17:33:42 2024.