Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_sse4_2/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516091.inp" -scrdir="/scr/dsmall/289134/GAUSS_SCRDIR/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 1516092. 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 14-Nov-2025 ****************************************** %nproc=1 Will use up to 1 processors via shared memory. %mem=16GB %chk=ts.chk ---------------------------------------------------------------------- #p opt=(ts,calcfc,noeigentest,maxstep=5,nomicro) external='gau_orca_AP method1.sh' ugbs symmetry=none ---------------------------------------------------------------------- 1/5=1,8=5,10=4,11=1,18=20,26=1,38=1/1,3; 2/9=110,12=2,15=3,17=6,18=5,40=1/2; 3/5=23,11=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=1,30=1,44=-1/16; 1/5=1,8=5,10=4,11=1,18=20,26=1/3(2); 2/9=110,15=3/2; 99//99; 2/9=110,15=3/2; 3/5=23,11=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; 7/30=1,44=-1/16; 1/5=1,8=5,11=1,18=20,26=1/3(-4); 2/9=110,15=3/2; 6/7=2,8=2,9=2,10=2/1; 99//99; Leave Link 1 at Fri Nov 14 00:45:55 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l101.exe) ----- title ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10429 0.35276 0. C 0.22162 0.35276 0. H -1.69788 1.2768 0. H -1.69791 -0.57125 -0.00002 H 0.81521 0.19232 -0.91 H 0.81524 0.51321 0.90998 ITRead= 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 NAtoms= 6 NQM= 6 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 IAtWgt= 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 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= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Nov 14 00:45:56 2025, MaxMem= 2147483648 cpu: 0.4 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7159 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.718 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.5661 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 122.7159 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.718 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 114.5661 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -99.9986 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 80.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 80.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -100.0014 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=5.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 25 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 14 00:45:56 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104295 0.352761 0.000000 2 6 0 0.221621 0.352761 0.000000 3 1 0 -1.697880 1.276799 0.000000 4 1 0 -1.697911 -0.571253 -0.000022 5 1 0 0.815206 0.192325 -0.910004 6 1 0 0.815237 0.513214 0.909976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 2.884405 2.779726 0.000000 6 H 2.130353 1.098263 2.779726 2.884455 1.848052 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H4 Rotational constants (GHZ): 146.8262414 27.5626333 26.6925180 Leave Link 202 at Fri Nov 14 00:45:56 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 216 basis functions, 216 primitive gaussians, 216 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2135811242 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= 6 NActive= 6 NUniq= 6 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 off. Leave Link 301 at Fri Nov 14 00:45:56 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy, first and second derivatives. Running external command "gau_orca_APmethod1.sh R" input file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EIn" output file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EOu" message file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EMs" fchk file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EFC" mat. el file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_freq_A.inp > calc_freq_A.out Running: orca calc_freq_B.inp > calc_freq_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -78.4273653861 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -78.4273654 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Fri Nov 14 00:46:44 2025, MaxMem= 2147483648 cpu: 0.0 elap: 48.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Leave Link 601 at Fri Nov 14 00:46:44 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.084384809 0.000004451 0.000001753 2 6 0.084389927 -0.000002324 -0.000003791 3 1 -0.005656531 0.005218449 0.035904492 4 1 -0.005654967 -0.005220007 -0.035903940 5 1 0.005654062 -0.036263857 0.001107276 6 1 0.005652318 0.036263288 -0.001105790 ------------------------------------------------------------------- Cartesian Forces: Max 0.084389927 RMS 0.033028267 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.821355D+00 2 0.820265D-05 0.496577D+00 3 0.273010D-05 0.396755D-01 0.416249D-01 4 -0.547556D+00 0.000000D+00 0.000000D+00 0.821410D+00 5 0.000000D+00 -0.339157D-01 -0.930353D-02 0.428979D-05 0.690622D-01 6 0.000000D+00 -0.369565D-01 -0.257527D-01 0.742521D-05 0.115050D+00 7 -0.114533D+00 0.123787D+00 0.492746D-03 -0.223599D-01 0.232585D-01 8 0.116262D+00 -0.238920D+00 -0.129239D-01 0.581194D-02 0.654819D-02 9 -0.577439D-01 -0.449362D-02 -0.142824D-01 0.577471D-01 -0.207642D-02 10 -0.114545D+00 -0.123795D+00 -0.496707D-03 -0.223579D-01 -0.232570D-01 11 -0.116272D+00 -0.238917D+00 -0.129275D-01 -0.580953D-02 0.654921D-02 12 0.577389D-01 -0.449637D-02 -0.142805D-01 -0.577463D-01 -0.207674D-02 13 -0.223614D-01 0.173857D-01 0.205579D-01 -0.114562D+00 0.219926D-01 14 0.578882D-01 0.758950D-02 -0.225822D-02 -0.366842D-01 -0.241221D-01 15 -0.430139D-02 0.313277D-02 0.634499D-02 0.124528D+00 -0.507907D-01 16 -0.223597D-01 -0.173859D-01 -0.205562D-01 -0.114574D+00 -0.219989D-01 17 -0.578871D-01 0.758616D-02 -0.225790D-02 0.366777D-01 -0.241218D-01 18 0.430326D-02 0.313385D-02 0.634585D-02 -0.124536D+00 -0.507947D-01 6 7 8 9 10 6 0.469271D+00 7 0.135410D-01 0.131870D+00 8 0.333197D-02 -0.134589D+00 0.253856D+00 9 0.739872D-02 -0.841361D-02 0.153478D-01 -0.540268D-01 10 -0.135413D-01 0.848292D-02 0.122194D-01 0.441060D-02 0.131880D+00 11 0.333234D-02 -0.122193D-01 -0.202182D-01 -0.671188D-02 0.134596D+00 12 0.739487D-02 -0.441173D-02 -0.671071D-02 0.619827D-01 0.841898D-02 13 0.121806D+00 -0.407460D-02 -0.469480D-03 0.199110D-02 0.614544D-03 14 -0.423818D-01 0.188501D-02 -0.131266D-02 0.544913D-01 0.212410D-02 15 -0.229158D+00 -0.805252D-03 0.965092D-03 -0.110757D-01 0.404388D-03 16 -0.121814D+00 0.614479D-03 0.766278D-03 0.201022D-02 -0.407458D-02 17 -0.423840D-01 -0.212296D-02 0.463287D-04 -0.565579D-01 -0.188653D-02 18 -0.229154D+00 -0.404617D-03 -0.954690D-05 0.100036D-01 0.805670D-03 11 12 13 14 15 11 0.253852D+00 12 0.153522D-01 -0.540250D-01 13 -0.766502D-03 -0.200903D-02 0.131900D+00 14 0.464484D-04 -0.565579D-01 -0.316771D-01 -0.394577D-01 15 -0.950388D-05 0.100034D-01 -0.131086D+00 0.670589D-01 0.239332D+00 16 0.469817D-03 -0.199257D-02 0.848356D-02 0.646903D-02 0.112649D-01 17 -0.131286D-02 0.544887D-01 -0.647024D-02 0.572565D-01 -0.203538D-01 18 0.965155D-03 -0.110754D-01 -0.112648D-01 -0.203549D-01 -0.154467D-01 16 17 18 16 0.131910D+00 17 0.316844D-01 -0.394544D-01 18 0.131092D+00 0.670626D-01 0.239326D+00 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Force constants in internal coordinates: 1 2 3 4 5 1 0.643915D+00 2 0.190944D-01 0.340631D+00 3 0.190929D-01 0.567370D-02 0.340638D+00 4 0.190995D-01 0.253726D-03 0.515745D-03 0.340645D+00 5 0.190985D-01 0.515724D-03 0.253652D-03 0.567806D-02 0.340652D+00 6 0.127460D-01 0.657765D-02 -0.140920D-01 0.273173D-02 -0.132883D-02 7 0.127425D-01 -0.140932D-01 0.657713D-02 -0.132881D-02 0.273187D-02 8 -0.254885D-01 0.751547D-02 0.751491D-02 -0.140290D-02 -0.140306D-02 9 0.127447D-01 0.271555D-02 -0.131436D-02 0.660004D-02 -0.141041D-01 10 0.127417D-01 -0.131462D-02 0.271521D-02 -0.141052D-01 0.659967D-02 11 -0.254864D-01 -0.140091D-02 -0.140087D-02 0.750507D-02 0.750449D-02 12 -0.539232D-01 -0.659790D-03 -0.233541D-02 -0.663282D-03 -0.231534D-02 13 -0.539208D-01 0.369994D-03 -0.336521D-02 -0.335153D-02 0.372992D-03 14 -0.539206D-01 -0.336489D-02 0.370671D-03 0.372915D-03 -0.335158D-02 15 -0.539182D-01 -0.233511D-02 -0.659127D-03 -0.231533D-02 -0.663242D-03 6 7 8 9 10 6 0.724516D-01 7 -0.381300D-01 0.724504D-01 8 -0.343210D-01 -0.343210D-01 0.686420D-01 9 0.956461D-02 -0.862344D-02 -0.941195D-03 0.724749D-01 10 -0.862338D-02 0.956484D-02 -0.941438D-03 -0.381495D-01 0.724736D-01 11 -0.941263D-03 -0.941370D-03 0.188263D-02 -0.343248D-01 -0.343247D-01 12 -0.156874D-01 0.141393D-01 0.154782D-02 -0.156895D-01 0.141330D-01 13 -0.171005D-01 0.155524D-01 0.154798D-02 0.155617D-01 -0.171184D-01 14 0.155553D-01 -0.171035D-01 0.154834D-02 -0.171152D-01 0.155585D-01 15 0.141421D-01 -0.156904D-01 0.154850D-02 0.141361D-01 -0.156929D-01 11 12 13 14 15 11 0.686495D-01 12 0.155635D-02 -0.322517D-01 13 0.155683D-02 -0.430983D-01 -0.350760D-01 14 0.155647D-02 -0.430592D-01 -0.510774D-01 -0.350760D-01 15 0.155696D-02 -0.539058D-01 -0.430552D-01 -0.430941D-01 -0.322435D-01 Leave Link 716 at Fri Nov 14 00:46:44 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.095696306 RMS 0.029812296 Search for a saddle point. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64392 R2 0.01909 0.34063 R3 0.01909 0.00567 0.34064 R4 0.01910 0.00025 0.00052 0.34064 R5 0.01910 0.00052 0.00025 0.00568 0.34065 A1 0.01275 0.00658 -0.01409 0.00273 -0.00133 A2 0.01274 -0.01409 0.00658 -0.00133 0.00273 A3 -0.02549 0.00752 0.00751 -0.00140 -0.00140 A4 0.01274 0.00272 -0.00131 0.00660 -0.01410 A5 0.01274 -0.00131 0.00272 -0.01411 0.00660 A6 -0.02549 -0.00140 -0.00140 0.00751 0.00750 D1 -0.05392 -0.00066 -0.00234 -0.00066 -0.00232 D2 -0.05392 0.00037 -0.00337 -0.00335 0.00037 D3 -0.05392 -0.00336 0.00037 0.00037 -0.00335 D4 -0.05392 -0.00234 -0.00066 -0.00232 -0.00066 A1 A2 A3 A4 A5 A1 0.07245 A2 -0.03813 0.07245 A3 -0.03432 -0.03432 0.06864 A4 0.00956 -0.00862 -0.00094 0.07247 A5 -0.00862 0.00956 -0.00094 -0.03815 0.07247 A6 -0.00094 -0.00094 0.00188 -0.03432 -0.03432 D1 -0.01569 0.01414 0.00155 -0.01569 0.01413 D2 -0.01710 0.01555 0.00155 0.01556 -0.01712 D3 0.01556 -0.01710 0.00155 -0.01712 0.01556 D4 0.01414 -0.01569 0.00155 0.01414 -0.01569 A6 D1 D2 D3 D4 A6 0.06865 D1 0.00156 -0.03225 D2 0.00156 -0.04310 -0.03508 D3 0.00156 -0.04306 -0.05108 -0.03508 D4 0.00156 -0.05391 -0.04306 -0.04309 -0.03224 ITU= 0 Eigenvalues --- -0.18632 -0.00616 0.00671 0.09918 0.10147 Eigenvalues --- 0.11342 0.14078 0.33638 0.33765 0.34340 Eigenvalues --- 0.34651 0.66594 Eigenvectors required to have negative eigenvalues: D1 D2 D3 D4 R1 1 0.49585 0.49584 0.49583 0.49582 0.12879 R2 R3 R4 R5 A3 1 0.00095 0.00095 0.00092 0.00092 0.00069 Eigenvalue 2 is -6.16D-03 should be greater than 0.000000 Eigenvector: D3 D2 A2 A1 A5 1 -0.63827 0.63827 -0.21485 0.21484 0.21410 A4 R3 R2 R4 R5 1 -0.21409 0.01747 -0.01747 0.01738 -0.01738 RFO step: Lambda0=1.248772128D-02 Lambda=-1.59920346D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.256 Iteration 1 RMS(Cart)= 0.02182002 RMS(Int)= 0.00018687 Iteration 2 RMS(Cart)= 0.00015555 RMS(Int)= 0.00003438 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003438 ITry= 1 IFail=0 DXMaxC= 3.57D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.09570 0.00000 0.04700 0.04700 2.55262 R2 2.07542 0.00745 0.00000 0.00265 0.00265 2.07807 R3 2.07542 0.00745 0.00000 0.00377 0.00377 2.07919 R4 2.07542 0.00744 0.00000 0.00376 0.00376 2.07918 R5 2.07542 0.00744 0.00000 0.00265 0.00265 2.07806 A1 2.14180 0.00134 0.00000 0.00569 0.00563 2.14743 A2 2.14183 0.00134 0.00000 -0.00808 -0.00814 2.13369 A3 1.99956 -0.00268 0.00000 0.00239 0.00234 2.00190 A4 2.14180 0.00135 0.00000 -0.00804 -0.00809 2.13371 A5 2.14183 0.00134 0.00000 0.00567 0.00561 2.14744 A6 1.99956 -0.00269 0.00000 0.00237 0.00232 2.00187 D1 -1.74531 -0.03135 0.00000 0.02938 0.02938 -1.71592 D2 1.39626 -0.03135 0.00000 0.04976 0.04976 1.44602 D3 1.39626 -0.03135 0.00000 0.00888 0.00888 1.40514 D4 -1.74535 -0.03135 0.00000 0.02925 0.02925 -1.71610 Item Value Threshold Converged? Maximum Force 0.095696 0.000450 NO RMS Force 0.029812 0.000300 NO Maximum Displacement 0.035677 0.001800 NO RMS Displacement 0.021789 0.001200 NO Predicted change in Energy=-7.729266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 14 00:46:44 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116733 0.357246 0.004490 2 6 0 0.234055 0.357927 0.003635 3 1 0 -1.716759 1.278512 -0.018094 4 1 0 -1.703402 -0.573545 0.008938 5 1 0 0.820704 0.200764 -0.913809 6 1 0 0.834117 0.495701 0.914790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350788 0.000000 3 H 1.099670 2.157226 0.000000 4 H 1.100260 2.149746 1.852303 0.000000 5 H 2.149748 1.100255 2.898717 2.796807 0.000000 6 H 2.157228 1.099663 2.826665 2.898768 1.852280 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H4 Rotational constants (GHZ): 146.1489478 26.7174185 26.0280556 Leave Link 202 at Fri Nov 14 00:46:44 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 216 basis functions, 216 primitive gaussians, 216 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.8596958106 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= 6 NActive= 6 NUniq= 6 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 off. Leave Link 301 at Fri Nov 14 00:46:45 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy and first derivatives. Running external command "gau_orca_APmethod1.sh R" input file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EIn" output file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EOu" message file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EMs" fchk file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EFC" mat. el file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad_A.inp > calc_engrad_A.out Running: orca calc_engrad_B.inp > calc_engrad_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -78.4281415719 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -78.4281416 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Fri Nov 14 00:47:10 2025, MaxMem= 2147483648 cpu: 0.1 elap: 25.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.064248943 -0.000566338 -0.000066086 2 6 0.064249426 -0.000163226 -0.000547112 3 1 -0.004172037 0.004640971 0.027633239 4 1 -0.004236404 -0.004067089 -0.027574587 5 1 0.004236064 -0.027865541 0.000788012 6 1 0.004171895 0.028021223 -0.000233467 ------------------------------------------------------------------- Cartesian Forces: Max 0.064249426 RMS 0.025223066 Leave Link 716 at Fri Nov 14 00:47:10 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072657353 RMS 0.022745784 Search for a saddle point. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63106 R2 0.01862 0.34062 R3 0.01854 0.00567 0.34064 R4 0.01852 0.00024 0.00052 0.34064 R5 0.01859 0.00050 0.00024 0.00567 0.34064 A1 0.01279 0.00662 -0.01400 0.00282 -0.00129 A2 0.01311 -0.01413 0.00649 -0.00141 0.00270 A3 -0.02587 0.00751 0.00751 -0.00141 -0.00141 A4 0.01311 0.00268 -0.00140 0.00652 -0.01414 A5 0.01279 -0.00127 0.00280 -0.01402 0.00664 A6 -0.02587 -0.00141 -0.00140 0.00750 0.00750 D1 -0.05589 -0.00056 -0.00209 -0.00044 -0.00224 D2 -0.05875 0.00044 -0.00310 -0.00312 0.00040 D3 -0.05300 -0.00324 0.00059 0.00059 -0.00323 D4 -0.05587 -0.00224 -0.00042 -0.00209 -0.00059 A1 A2 A3 A4 A5 A1 0.07274 A2 -0.03847 0.07284 A3 -0.03427 -0.03437 0.06864 A4 0.00923 -0.00824 -0.00099 0.07285 A5 -0.00834 0.00923 -0.00089 -0.03848 0.07276 A6 -0.00089 -0.00098 0.00188 -0.03437 -0.03428 D1 -0.01458 0.01291 0.00167 -0.01691 0.01523 D2 -0.01550 0.01383 0.00167 0.01385 -0.01552 D3 0.01616 -0.01784 0.00168 -0.01785 0.01616 D4 0.01524 -0.01692 0.00167 0.01292 -0.01460 A6 D1 D2 D3 D4 A6 0.06865 D1 0.00167 -0.02834 D2 0.00166 -0.03776 -0.02811 D3 0.00168 -0.04060 -0.04738 -0.03386 D4 0.00167 -0.05001 -0.03773 -0.04064 -0.02836 ITU= 0 0 Eigenvalues --- -0.17245 -0.00439 0.00671 0.09918 0.10126 Eigenvalues --- 0.11354 0.14078 0.33638 0.33765 0.34348 Eigenvalues --- 0.34651 0.65473 Eigenvectors required to have negative eigenvalues: D3 D4 D1 D2 R1 1 0.51156 0.49504 0.49494 0.47841 0.13763 A1 A5 A2 A4 A3 1 -0.01099 -0.01091 0.01027 0.01019 0.00099 Eigenvalue 2 is -4.39D-03 should be greater than 0.000000 Eigenvector: D2 D3 A2 A4 A1 1 0.65581 -0.62691 -0.21374 -0.21310 0.20532 A5 R2 R5 R3 R4 1 0.20471 -0.01773 -0.01758 0.01661 0.01659 RFO step: Lambda0=7.977410408D-03 Lambda=-9.65313164D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.02262871 RMS(Int)= 0.00024291 Iteration 2 RMS(Cart)= 0.00019395 RMS(Int)= 0.00005273 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005273 ITry= 1 IFail=0 DXMaxC= 3.85D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55262 0.07266 0.00000 0.04498 0.04498 2.59760 R2 2.07807 0.00560 0.00000 0.00360 0.00360 2.08168 R3 2.07919 0.00559 0.00000 0.00208 0.00208 2.08127 R4 2.07918 0.00558 0.00000 0.00208 0.00208 2.08126 R5 2.07806 0.00559 0.00000 0.00360 0.00360 2.08166 A1 2.14743 0.00086 0.00000 -0.01097 -0.01105 2.13638 A2 2.13369 0.00109 0.00000 0.00832 0.00823 2.14193 A3 2.00190 -0.00195 0.00000 0.00306 0.00298 2.00487 A4 2.13371 0.00110 0.00000 0.00829 0.00820 2.14191 A5 2.14744 0.00086 0.00000 -0.01093 -0.01102 2.13643 A6 2.00187 -0.00196 0.00000 0.00305 0.00296 2.00484 D1 -1.71592 -0.02421 0.00000 0.02882 0.02882 -1.68711 D2 1.44602 -0.02414 0.00000 0.00355 0.00355 1.44957 D3 1.40514 -0.02428 0.00000 0.05424 0.05424 1.45937 D4 -1.71610 -0.02421 0.00000 0.02897 0.02897 -1.68713 Item Value Threshold Converged? Maximum Force 0.072657 0.000450 NO RMS Force 0.022746 0.000300 NO Maximum Displacement 0.038475 0.001800 NO RMS Displacement 0.022587 0.001200 NO Predicted change in Energy=-4.346519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 14 00:47:10 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128635 0.351154 -0.000991 2 6 0 0.245953 0.351510 -0.001414 3 1 0 -1.719225 1.280706 -0.025590 4 1 0 -1.723762 -0.575104 0.028408 5 1 0 0.841064 0.219654 -0.918716 6 1 0 0.836586 0.488686 0.918254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374588 0.000000 3 H 1.101575 2.173917 0.000000 4 H 1.101360 2.176989 1.856600 0.000000 5 H 2.176976 1.101356 2.911801 2.847282 0.000000 6 H 2.173941 1.101568 2.837306 2.911848 1.856571 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H4 Rotational constants (GHZ): 145.4796777 25.9450369 25.4188227 Leave Link 202 at Fri Nov 14 00:47:10 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 216 basis functions, 216 primitive gaussians, 216 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.5331603202 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= 6 NActive= 6 NUniq= 6 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 off. Leave Link 301 at Fri Nov 14 00:47:10 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy and first derivatives. Running external command "gau_orca_APmethod1.sh R" input file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EIn" output file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EOu" message file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EMs" fchk file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EFC" mat. el file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad_A.inp > calc_engrad_A.out Running: orca calc_engrad_B.inp > calc_engrad_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -78.4285584045 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -78.4285584 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Fri Nov 14 00:47:33 2025, MaxMem= 2147483648 cpu: 0.0 elap: 22.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046738990 0.000239338 -0.000063471 2 6 0.046742741 -0.000024395 0.000241182 3 1 -0.002944339 0.003285703 0.020438748 4 1 -0.002841006 -0.003471426 -0.020434793 5 1 0.002840735 -0.020729254 0.000135578 6 1 0.002940859 0.020700035 -0.000317244 ------------------------------------------------------------------- Cartesian Forces: Max 0.046742741 RMS 0.018438303 Leave Link 716 at Fri Nov 14 00:47:33 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052524298 RMS 0.016576249 Search for a saddle point. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60337 R2 0.01755 0.34062 R3 0.01753 0.00565 0.34062 R4 0.01753 0.00023 0.00049 0.34062 R5 0.01754 0.00051 0.00023 0.00566 0.34064 A1 0.01305 0.00646 -0.01409 0.00272 -0.00145 A2 0.01392 -0.01396 0.00660 -0.00130 0.00288 A3 -0.02697 0.00749 0.00749 -0.00143 -0.00143 A4 0.01392 0.00285 -0.00129 0.00663 -0.01396 A5 0.01306 -0.00143 0.00271 -0.01411 0.00648 A6 -0.02698 -0.00142 -0.00143 0.00748 0.00748 D1 -0.06012 -0.00009 -0.00188 -0.00022 -0.00176 D2 -0.05941 0.00086 -0.00287 -0.00288 0.00083 D3 -0.06084 -0.00272 0.00078 0.00078 -0.00270 D4 -0.06012 -0.00177 -0.00021 -0.00188 -0.00011 A1 A2 A3 A4 A5 A1 0.07337 A2 -0.03901 0.07326 A3 -0.03437 -0.03424 0.06861 A4 0.00869 -0.00782 -0.00087 0.07327 A5 -0.00771 0.00869 -0.00099 -0.03902 0.07338 A6 -0.00099 -0.00086 0.00185 -0.03425 -0.03437 D1 -0.01692 0.01502 0.00189 -0.01481 0.01292 D2 -0.01717 0.01525 0.00192 0.01528 -0.01718 D3 0.01316 -0.01503 0.00187 -0.01505 0.01318 D4 0.01290 -0.01480 0.00189 0.01503 -0.01692 A6 D1 D2 D3 D4 A6 0.06862 D1 0.00189 -0.02017 D2 0.00191 -0.03165 -0.02378 D3 0.00186 -0.03034 -0.03948 -0.02123 D4 0.00189 -0.04182 -0.03161 -0.03037 -0.02016 ITU= 0 0 0 Eigenvalues --- -0.14346 -0.00215 0.00671 0.09918 0.10067 Eigenvalues --- 0.11399 0.14078 0.33638 0.33765 0.34367 Eigenvalues --- 0.34651 0.63112 Eigenvectors required to have negative eigenvalues: D2 D1 D4 D3 R1 1 -0.50454 -0.49348 -0.49339 -0.48233 -0.15931 A4 A2 A1 A5 R2 1 0.01163 0.01163 -0.00932 -0.00927 0.00244 Eigenvalue 2 is -2.15D-03 should be greater than 0.000000 Eigenvector: D3 D2 A1 A5 A2 1 0.65722 -0.63495 -0.20348 -0.20295 0.20138 A4 R3 R4 R2 R5 1 0.20086 -0.01717 -0.01716 0.01639 0.01622 RFO step: Lambda0=4.983905323D-03 Lambda=-5.48663126D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.02313442 RMS(Int)= 0.00029451 Iteration 2 RMS(Cart)= 0.00023561 RMS(Int)= 0.00007207 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007207 ITry= 1 IFail=0 DXMaxC= 3.91D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59760 0.05252 0.00000 0.04356 0.04356 2.64115 R2 2.08168 0.00389 0.00000 0.00123 0.00123 2.08290 R3 2.08127 0.00391 0.00000 0.00296 0.00296 2.08423 R4 2.08126 0.00390 0.00000 0.00296 0.00296 2.08422 R5 2.08166 0.00389 0.00000 0.00123 0.00123 2.08289 A1 2.13638 0.00082 0.00000 0.00897 0.00886 2.14524 A2 2.14193 0.00048 0.00000 -0.01297 -0.01309 2.12884 A3 2.00487 -0.00130 0.00000 0.00411 0.00400 2.00887 A4 2.14191 0.00049 0.00000 -0.01293 -0.01304 2.12887 A5 2.13643 0.00082 0.00000 0.00892 0.00881 2.14524 A6 2.00484 -0.00131 0.00000 0.00412 0.00400 2.00884 D1 -1.68711 -0.01801 0.00000 0.02977 0.02977 -1.65733 D2 1.44957 -0.01805 0.00000 0.05920 0.05919 1.50876 D3 1.45937 -0.01796 0.00000 0.00018 0.00018 1.45956 D4 -1.68713 -0.01800 0.00000 0.02960 0.02960 -1.65753 Item Value Threshold Converged? Maximum Force 0.052524 0.000450 NO RMS Force 0.016576 0.000300 NO Maximum Displacement 0.039125 0.001800 NO RMS Displacement 0.023081 0.001200 NO Predicted change in Energy=-1.393471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 14 00:47:33 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140159 0.358295 0.005386 2 6 0 0.257479 0.358985 0.004508 3 1 0 -1.739558 1.281847 -0.046294 4 1 0 -1.723710 -0.577133 0.035299 5 1 0 0.841017 0.226102 -0.921918 6 1 0 0.856913 0.468508 0.922970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397638 0.000000 3 H 1.102224 2.200548 0.000000 4 H 1.102929 2.191432 1.860837 0.000000 5 H 2.191443 1.102923 2.922444 2.852942 0.000000 6 H 2.200547 1.102220 2.888365 2.922489 1.860813 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H4 Rotational constants (GHZ): 144.8084467 25.2363816 24.8603658 Leave Link 202 at Fri Nov 14 00:47:33 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 216 basis functions, 216 primitive gaussians, 216 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2321325353 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= 6 NActive= 6 NUniq= 6 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 off. Leave Link 301 at Fri Nov 14 00:47:33 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy and first derivatives. Running external command "gau_orca_APmethod1.sh R" input file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EIn" output file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EOu" message file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EMs" fchk file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EFC" mat. el file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad_A.inp > calc_engrad_A.out Running: orca calc_engrad_B.inp > calc_engrad_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -78.4286538609 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -78.4286539 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Fri Nov 14 00:47:56 2025, MaxMem= 2147483648 cpu: 0.1 elap: 22.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031032463 -0.000820294 0.000126073 2 6 0.031032693 -0.000015385 -0.000826468 3 1 -0.001667151 0.002723494 0.014196797 4 1 -0.001994793 -0.002118245 -0.014067970 5 1 0.001994207 -0.014225027 0.000357394 6 1 0.001667507 0.014455456 0.000214174 ------------------------------------------------------------------- Cartesian Forces: Max 0.031032693 RMS 0.012391252 Leave Link 716 at Fri Nov 14 00:47:56 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034694663 RMS 0.011127555 Search for a saddle point. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58645 R2 0.01685 0.34060 R3 0.01703 0.00564 0.34063 R4 0.01702 0.00021 0.00051 0.34063 R5 0.01683 0.00048 0.00021 0.00564 0.34062 A1 0.01576 0.00654 -0.01381 0.00300 -0.00138 A2 0.01219 -0.01400 0.00633 -0.00157 0.00284 A3 -0.02792 0.00746 0.00748 -0.00144 -0.00146 A4 0.01220 0.00280 -0.00156 0.00636 -0.01400 A5 0.01575 -0.00135 0.00299 -0.01384 0.00655 A6 -0.02793 -0.00146 -0.00143 0.00747 0.00745 D1 -0.06322 -0.00013 -0.00155 0.00010 -0.00181 D2 -0.06470 0.00073 -0.00245 -0.00248 0.00069 D3 -0.06172 -0.00267 0.00103 0.00102 -0.00265 D4 -0.06320 -0.00181 0.00012 -0.00155 -0.00015 A1 A2 A3 A4 A5 A1 0.07488 A2 -0.04079 0.07528 A3 -0.03410 -0.03448 0.06858 A4 0.00692 -0.00580 -0.00110 0.07528 A5 -0.00621 0.00692 -0.00072 -0.04078 0.07487 A6 -0.00072 -0.00110 0.00182 -0.03448 -0.03411 D1 -0.01397 0.01182 0.00213 -0.01799 0.01584 D2 -0.01273 0.01056 0.00216 0.01061 -0.01277 D3 0.01460 -0.01672 0.00211 -0.01674 0.01461 D4 0.01584 -0.01799 0.00213 0.01186 -0.01400 A6 D1 D2 D3 D4 A6 0.06859 D1 0.00213 -0.01377 D2 0.00215 -0.02340 -0.01321 D3 0.00210 -0.02580 -0.03356 -0.01808 D4 0.00213 -0.03543 -0.02337 -0.02584 -0.01378 ITU= 0 0 0 0 Eigenvalues --- -0.12150 0.00292 0.00671 0.09918 0.10011 Eigenvalues --- 0.11731 0.14078 0.33638 0.33765 0.34377 Eigenvalues --- 0.34651 0.61775 Eigenvectors required to have negative eigenvalues: D3 D4 D1 D2 R1 1 0.51530 0.49142 0.49132 0.46743 0.17629 A1 A5 A2 A4 R3 1 -0.02355 -0.02347 0.02045 0.02031 -0.00443 RFO step: Lambda0=2.743991664D-03 Lambda=-2.74319966D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02733973 RMS(Int)= 0.00065392 Iteration 2 RMS(Cart)= 0.00055336 RMS(Int)= 0.00022467 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00022467 ITry= 1 IFail=0 DXMaxC= 4.59D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64115 0.03469 0.00000 0.03314 0.03314 2.67429 R2 2.08290 0.00252 0.00000 0.00271 0.00271 2.08561 R3 2.08423 0.00247 0.00000 -0.00019 -0.00019 2.08405 R4 2.08422 0.00247 0.00000 -0.00019 -0.00019 2.08404 R5 2.08289 0.00252 0.00000 0.00270 0.00270 2.08559 A1 2.14524 -0.00005 0.00000 -0.01938 -0.01974 2.12550 A2 2.12884 0.00086 0.00000 0.01622 0.01586 2.14470 A3 2.00887 -0.00081 0.00000 0.00418 0.00382 2.01269 A4 2.12887 0.00086 0.00000 0.01618 0.01583 2.14470 A5 2.14524 -0.00005 0.00000 -0.01936 -0.01971 2.12553 A6 2.00884 -0.00081 0.00000 0.00418 0.00382 2.01266 D1 -1.65733 -0.01251 0.00000 0.02371 0.02371 -1.63362 D2 1.50876 -0.01256 0.00000 -0.02825 -0.02824 1.48052 D3 1.45956 -0.01246 0.00000 0.07586 0.07586 1.53541 D4 -1.65753 -0.01251 0.00000 0.02390 0.02390 -1.63363 Item Value Threshold Converged? Maximum Force 0.034695 0.000450 NO RMS Force 0.011128 0.000300 NO Maximum Displacement 0.045853 0.001800 NO RMS Displacement 0.027266 0.001200 NO Predicted change in Energy=-4.791986D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 14 00:47:56 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148926 0.346267 -0.005886 2 6 0 0.266248 0.345844 -0.005384 3 1 0 -1.729916 1.283784 -0.045594 4 1 0 -1.747970 -0.577455 0.058273 5 1 0 0.865281 0.248651 -0.926218 6 1 0 0.847264 0.469513 0.924760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415174 0.000000 3 H 1.103660 2.205906 0.000000 4 H 1.102830 2.216666 1.864223 0.000000 5 H 2.216657 1.102824 2.929513 2.912173 0.000000 6 H 2.205916 1.103649 2.871669 2.929536 1.864195 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H4 Rotational constants (GHZ): 144.2817097 24.7185083 24.4540065 Leave Link 202 at Fri Nov 14 00:47:56 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 216 basis functions, 216 primitive gaussians, 216 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0116758330 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= 6 NActive= 6 NUniq= 6 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 off. Leave Link 301 at Fri Nov 14 00:47:56 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy and first derivatives. Running external command "gau_orca_APmethod1.sh R" input file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EIn" output file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EOu" message file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EMs" fchk file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EFC" mat. el file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad_A.inp > calc_engrad_A.out Running: orca calc_engrad_B.inp > calc_engrad_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -78.4285869406 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -78.4285869 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Fri Nov 14 00:48:18 2025, MaxMem= 2147483648 cpu: 0.0 elap: 22.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019806988 0.001020423 -0.000238575 2 6 0.019804875 -0.000058726 0.001043012 3 1 -0.001375858 0.001324336 0.009599067 4 1 -0.000889922 -0.002004038 -0.009764185 5 1 0.000891611 -0.009966817 -0.000278376 6 1 0.001376282 0.009684821 -0.000360944 ------------------------------------------------------------------- Cartesian Forces: Max 0.019806988 RMS 0.008092197 Leave Link 716 at Fri Nov 14 00:48:18 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022073010 RMS 0.007281131 Search for a saddle point. Step number 5 out of a maximum of 25 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 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58149 R2 0.01683 0.34063 R3 0.01664 0.00561 0.34061 R4 0.01662 0.00019 0.00049 0.34061 R5 0.01680 0.00051 0.00019 0.00561 0.34065 A1 0.01268 0.00614 -0.01381 0.00301 -0.00177 A2 0.01589 -0.01361 0.00636 -0.00153 0.00323 A3 -0.02853 0.00747 0.00744 -0.00148 -0.00145 A4 0.01589 0.00320 -0.00152 0.00640 -0.01361 A5 0.01269 -0.00175 0.00300 -0.01383 0.00616 A6 -0.02854 -0.00145 -0.00147 0.00743 0.00746 D1 -0.06594 0.00013 -0.00184 -0.00020 -0.00156 D2 -0.06366 0.00088 -0.00250 -0.00253 0.00084 D3 -0.06822 -0.00230 0.00049 0.00047 -0.00230 D4 -0.06594 -0.00155 -0.00017 -0.00186 0.00009 A1 A2 A3 A4 A5 A1 0.07803 A2 -0.04355 0.07763 A3 -0.03448 -0.03407 0.06855 A4 0.00416 -0.00347 -0.00069 0.07761 A5 -0.00306 0.00416 -0.00110 -0.04354 0.07801 A6 -0.00110 -0.00069 0.00179 -0.03407 -0.03448 D1 -0.01819 0.01593 0.00224 -0.01389 0.01164 D2 -0.01420 0.01182 0.00237 0.01186 -0.01423 D3 0.00762 -0.00977 0.00212 -0.00980 0.00766 D4 0.01161 -0.01388 0.00224 0.01596 -0.01821 A6 D1 D2 D3 D4 A6 0.06856 D1 0.00223 -0.00993 D2 0.00236 -0.02152 -0.01316 D3 0.00211 -0.02001 -0.02984 -0.01021 D4 0.00223 -0.03159 -0.02148 -0.02004 -0.00994 ITU= 0 0 0 0 0 Eigenvalues --- -0.10874 0.00671 0.00904 0.09918 0.09980 Eigenvalues --- 0.12245 0.14078 0.33638 0.33765 0.34381 Eigenvalues --- 0.34651 0.61557 Eigenvectors required to have negative eigenvalues: D2 D4 D1 D3 R1 1 -0.50600 -0.49042 -0.49037 -0.47479 -0.18841 A4 A2 A5 A1 A6 1 0.02433 0.02426 -0.01973 -0.01973 -0.00493 RFO step: Lambda0=1.457580727D-03 Lambda=-1.13935722D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.02531418 RMS(Int)= 0.00041297 Iteration 2 RMS(Cart)= 0.00033115 RMS(Int)= 0.00010229 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010229 ITry= 1 IFail=0 DXMaxC= 4.54D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67429 0.02207 0.00000 0.04002 0.04002 2.71431 R2 2.08561 0.00150 0.00000 0.00007 0.00007 2.08569 R3 2.08405 0.00159 0.00000 0.00227 0.00227 2.08631 R4 2.08404 0.00160 0.00000 0.00229 0.00229 2.08632 R5 2.08559 0.00151 0.00000 0.00009 0.00009 2.08568 A1 2.12550 0.00093 0.00000 0.01153 0.01137 2.13687 A2 2.14470 -0.00043 0.00000 -0.01583 -0.01599 2.12871 A3 2.01269 -0.00050 0.00000 0.00506 0.00489 2.01758 A4 2.14470 -0.00043 0.00000 -0.01586 -0.01602 2.12867 A5 2.12553 0.00093 0.00000 0.01156 0.01140 2.13693 A6 2.01266 -0.00050 0.00000 0.00506 0.00490 2.01756 D1 -1.63362 -0.00860 0.00000 0.03295 0.03295 -1.60068 D2 1.48052 -0.00849 0.00000 0.06810 0.06809 1.54861 D3 1.53541 -0.00870 0.00000 -0.00212 -0.00212 1.53329 D4 -1.63363 -0.00860 0.00000 0.03303 0.03303 -1.60060 Item Value Threshold Converged? Maximum Force 0.022073 0.000450 NO RMS Force 0.007281 0.000300 NO Maximum Displacement 0.045352 0.001800 NO RMS Displacement 0.025247 0.001200 NO Predicted change in Energy= 1.414365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 14 00:48:18 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159515 0.355228 0.001529 2 6 0 0.276836 0.354725 0.002159 3 1 0 -1.751092 1.284274 -0.069593 4 1 0 -1.744367 -0.578982 0.065399 5 1 0 0.861669 0.255400 -0.928966 6 1 0 0.868450 0.445961 0.929422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436352 0.000000 3 H 1.103698 2.231973 0.000000 4 H 1.104029 2.227346 1.868153 0.000000 5 H 2.227324 1.104033 2.936601 2.911423 0.000000 6 H 2.232008 1.103697 2.926226 2.936640 1.868145 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H4 Rotational constants (GHZ): 143.6842735 24.1059641 23.9857252 Leave Link 202 at Fri Nov 14 00:48:18 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 216 basis functions, 216 primitive gaussians, 216 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.7538704971 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= 6 NActive= 6 NUniq= 6 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 off. Leave Link 301 at Fri Nov 14 00:48:19 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy and first derivatives. Running external command "gau_orca_APmethod1.sh R" input file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EIn" output file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EOu" message file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EMs" fchk file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EFC" mat. el file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad_A.inp > calc_engrad_A.out Running: orca calc_engrad_B.inp > calc_engrad_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -78.4283907423 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -78.4283907 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Fri Nov 14 00:48:41 2025, MaxMem= 2147483648 cpu: 0.1 elap: 22.8 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007033018 -0.000473761 0.000209194 2 6 0.007035957 0.000117325 -0.000511554 3 1 -0.000235527 0.000853228 0.004288636 4 1 -0.000505283 -0.000587607 -0.004245056 5 1 0.000505266 -0.004284095 0.000162995 6 1 0.000232605 0.004374910 0.000095785 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035957 RMS 0.003119358 Leave Link 716 at Fri Nov 14 00:48:41 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007773643 RMS 0.002829474 Search for a saddle point. Step number 6 out of a maximum of 25 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 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58320 R2 0.01670 0.34062 R3 0.01690 0.00561 0.34064 R4 0.01689 0.00019 0.00051 0.34064 R5 0.01668 0.00050 0.00019 0.00561 0.34064 A1 0.01591 0.00621 -0.01359 0.00323 -0.00170 A2 0.01313 -0.01365 0.00615 -0.00176 0.00318 A3 -0.02901 0.00744 0.00744 -0.00148 -0.00148 A4 0.01313 0.00316 -0.00174 0.00617 -0.01366 A5 0.01592 -0.00168 0.00322 -0.01360 0.00623 A6 -0.02901 -0.00148 -0.00147 0.00743 0.00743 D1 -0.06756 -0.00011 -0.00170 -0.00004 -0.00179 D2 -0.06561 0.00057 -0.00232 -0.00233 0.00054 D3 -0.06952 -0.00247 0.00060 0.00059 -0.00246 D4 -0.06757 -0.00179 -0.00002 -0.00169 -0.00013 A1 A2 A3 A4 A5 A1 0.07897 A2 -0.04474 0.07898 A3 -0.03423 -0.03425 0.06848 A4 0.00297 -0.00210 -0.00087 0.07898 A5 -0.00212 0.00297 -0.00084 -0.04473 0.07896 A6 -0.00085 -0.00087 0.00172 -0.03426 -0.03423 D1 -0.01525 0.01317 0.00207 -0.01667 0.01460 D2 -0.01037 0.00828 0.00210 0.00829 -0.01037 D3 0.00968 -0.01174 0.00205 -0.01178 0.00973 D4 0.01456 -0.01663 0.00207 0.01318 -0.01524 A6 D1 D2 D3 D4 A6 0.06848 D1 0.00206 -0.00548 D2 0.00209 -0.01639 -0.00746 D3 0.00204 -0.01623 -0.02529 -0.00719 D4 0.00206 -0.02714 -0.01635 -0.01625 -0.00547 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09238 0.00671 0.01032 0.09918 0.09956 Eigenvalues --- 0.12526 0.14078 0.33638 0.33765 0.34383 Eigenvalues --- 0.34651 0.61917 Eigenvectors required to have negative eigenvalues: D3 D1 D4 D2 R1 1 -0.49537 -0.49010 -0.48986 -0.48459 -0.19760 A5 A1 A6 A3 R3 1 0.01288 0.01261 -0.00879 -0.00869 0.00426 RFO step: Lambda0=3.773801696D-04 Lambda=-1.58888588D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01860046 RMS(Int)= 0.00021850 Iteration 2 RMS(Cart)= 0.00018011 RMS(Int)= 0.00004435 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004435 ITry= 1 IFail=0 DXMaxC= 3.61D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71431 0.00777 0.00000 0.02776 0.02776 2.74207 R2 2.08569 0.00057 0.00000 0.00109 0.00109 2.08677 R3 2.08631 0.00052 0.00000 -0.00022 -0.00022 2.08609 R4 2.08632 0.00052 0.00000 -0.00025 -0.00025 2.08607 R5 2.08568 0.00057 0.00000 0.00110 0.00110 2.08679 A1 2.13687 -0.00031 0.00000 -0.01002 -0.01009 2.12678 A2 2.12871 0.00044 0.00000 0.00607 0.00600 2.13472 A3 2.01758 -0.00013 0.00000 0.00409 0.00402 2.02160 A4 2.12867 0.00044 0.00000 0.00628 0.00621 2.13488 A5 2.13693 -0.00031 0.00000 -0.01024 -0.01031 2.12661 A6 2.01756 -0.00013 0.00000 0.00410 0.00403 2.02160 D1 -1.60068 -0.00380 0.00000 0.02974 0.02974 -1.57094 D2 1.54861 -0.00384 0.00000 0.00643 0.00643 1.55504 D3 1.53329 -0.00376 0.00000 0.05243 0.05242 1.58572 D4 -1.60060 -0.00380 0.00000 0.02912 0.02912 -1.57148 Item Value Threshold Converged? Maximum Force 0.007774 0.000450 NO RMS Force 0.002829 0.000300 NO Maximum Displacement 0.036120 0.001800 NO RMS Displacement 0.018568 0.001200 NO Predicted change in Energy= 1.098908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 14 00:48:42 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166856 0.349642 -0.003293 2 6 0 0.284184 0.348839 -0.002551 3 1 0 -1.749111 1.284950 -0.078092 4 1 0 -1.757460 -0.578852 0.084513 5 1 0 0.874811 0.274281 -0.932174 6 1 0 0.866413 0.437745 0.931548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451041 0.000000 3 H 1.104272 2.239710 0.000000 4 H 1.103913 2.244215 1.870900 0.000000 5 H 2.244304 1.103901 2.938686 2.947938 0.000000 6 H 2.239614 1.104280 2.928838 2.938647 1.870896 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H4 Rotational constants (GHZ): 143.2578175 23.6879133 23.6859461 Leave Link 202 at Fri Nov 14 00:48:42 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 216 basis functions, 216 primitive gaussians, 216 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.5824992666 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= 6 NActive= 6 NUniq= 6 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 off. Leave Link 301 at Fri Nov 14 00:48:42 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy and first derivatives. Running external command "gau_orca_APmethod1.sh R" input file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EIn" output file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EOu" message file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EMs" fchk file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EFC" mat. el file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad_A.inp > calc_engrad_A.out Running: orca calc_engrad_B.inp > calc_engrad_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -78.4282536506 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -78.4282537 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Fri Nov 14 00:49:04 2025, MaxMem= 2147483648 cpu: 0.1 elap: 22.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001622531 0.000449668 -0.000098299 2 6 -0.001623104 0.000007012 0.000490677 3 1 -0.000101445 -0.000118198 -0.000008981 4 1 0.000184735 -0.000140507 -0.000137873 5 1 -0.000189257 -0.000165895 -0.000122725 6 1 0.000106540 -0.000032081 -0.000122798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623104 RMS 0.000573625 Leave Link 716 at Fri Nov 14 00:49:04 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001705590 RMS 0.000490754 Search for a saddle point. Step number 7 out of a maximum of 25 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 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60725 R2 0.01749 0.34065 R3 0.01717 0.00562 0.34064 R4 0.01713 0.00019 0.00052 0.34064 R5 0.01751 0.00053 0.00020 0.00562 0.34067 A1 0.01211 0.00606 -0.01362 0.00321 -0.00185 A2 0.01639 -0.01353 0.00618 -0.00173 0.00331 A3 -0.02849 0.00746 0.00745 -0.00148 -0.00146 A4 0.01655 0.00329 -0.00171 0.00620 -0.01352 A5 0.01195 -0.00183 0.00319 -0.01363 0.00607 A6 -0.02850 -0.00145 -0.00147 0.00743 0.00745 D1 -0.06121 0.00002 -0.00184 -0.00021 -0.00164 D2 -0.06301 0.00059 -0.00246 -0.00248 0.00057 D3 -0.05954 -0.00224 0.00045 0.00041 -0.00220 D4 -0.06135 -0.00166 -0.00017 -0.00186 0.00001 A1 A2 A3 A4 A5 A1 0.07985 A2 -0.04547 0.07956 A3 -0.03436 -0.03410 0.06845 A4 0.00221 -0.00151 -0.00071 0.07960 A5 -0.00121 0.00221 -0.00098 -0.04552 0.07990 A6 -0.00098 -0.00071 0.00169 -0.03409 -0.03437 D1 -0.01692 0.01540 0.00151 -0.01435 0.01284 D2 -0.01130 0.00963 0.00168 0.00969 -0.01135 D3 0.00729 -0.00866 0.00135 -0.00858 0.00721 D4 0.01291 -0.01443 0.00152 0.01547 -0.01698 A6 D1 D2 D3 D4 A6 0.06846 D1 0.00150 -0.00712 D2 0.00167 -0.01821 -0.00927 D3 0.00134 -0.01769 -0.02710 -0.00834 D4 0.00151 -0.02878 -0.01816 -0.01774 -0.00712 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09351 0.00671 0.01196 0.09918 0.09988 Eigenvalues --- 0.12714 0.14078 0.33638 0.33765 0.34384 Eigenvalues --- 0.34651 0.63727 Eigenvectors required to have negative eigenvalues: D2 D4 D1 D3 R1 1 -0.50365 -0.49235 -0.49167 -0.48037 -0.17387 A4 A2 A6 A3 A5 1 0.02004 0.01917 -0.01025 -0.01015 -0.00995 RFO step: Lambda0=1.576760247D-06 Lambda=-2.16084181D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00922456 RMS(Int)= 0.00010240 Iteration 2 RMS(Cart)= 0.00009355 RMS(Int)= 0.00004004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004004 ITry= 1 IFail=0 DXMaxC= 1.31D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74207 -0.00171 0.00000 -0.00189 -0.00189 2.74018 R2 2.08677 -0.00005 0.00000 -0.00047 -0.00047 2.08630 R3 2.08609 0.00001 0.00000 0.00061 0.00061 2.08670 R4 2.08607 0.00001 0.00000 0.00067 0.00067 2.08674 R5 2.08679 -0.00005 0.00000 -0.00052 -0.00052 2.08627 A1 2.12678 0.00036 0.00000 0.00658 0.00652 2.13330 A2 2.13472 -0.00041 0.00000 -0.00626 -0.00632 2.12840 A3 2.02160 0.00005 0.00000 -0.00007 -0.00013 2.02147 A4 2.13488 -0.00043 0.00000 -0.00675 -0.00682 2.12806 A5 2.12661 0.00038 0.00000 0.00709 0.00702 2.13363 A6 2.02160 0.00005 0.00000 -0.00006 -0.00013 2.02147 D1 -1.57094 -0.00006 0.00000 0.00102 0.00102 -1.56992 D2 1.55504 0.00009 0.00000 0.02358 0.02358 1.57862 D3 1.58572 -0.00021 0.00000 -0.01998 -0.01998 1.56574 D4 -1.57148 -0.00006 0.00000 0.00258 0.00258 -1.56891 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.013121 0.001800 NO RMS Displacement 0.009230 0.001200 NO Predicted change in Energy=-1.002790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 14 00:49:04 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166357 0.354440 0.001218 2 6 0 0.283684 0.354531 0.001489 3 1 0 -1.755181 1.284466 -0.083681 4 1 0 -1.750622 -0.579187 0.080633 5 1 0 0.867867 0.270301 -0.931791 6 1 0 0.872590 0.432056 0.932083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450041 0.000000 3 H 1.104024 2.242544 0.000000 4 H 1.104234 2.239753 1.870889 0.000000 5 H 2.239565 1.104254 2.937380 2.933108 0.000000 6 H 2.242730 1.104004 2.943392 2.937485 1.870886 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H4 Rotational constants (GHZ): 143.2634377 23.7135715 23.7082306 Leave Link 202 at Fri Nov 14 00:49:04 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 216 basis functions, 216 primitive gaussians, 216 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.5933777163 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= 6 NActive= 6 NUniq= 6 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 off. Leave Link 301 at Fri Nov 14 00:49:04 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy and first derivatives. Running external command "gau_orca_APmethod1.sh R" input file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EIn" output file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EOu" message file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EMs" fchk file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EFC" mat. el file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad_A.inp > calc_engrad_A.out Running: orca calc_engrad_B.inp > calc_engrad_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -78.4282588274 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -78.4282588 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Fri Nov 14 00:49:27 2025, MaxMem= 2147483648 cpu: 0.0 elap: 22.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001010305 -0.000287955 0.000141084 2 6 -0.001010307 0.000039110 -0.000367586 3 1 0.000115216 0.000058414 -0.000162760 4 1 -0.000066701 0.000097780 0.000213152 5 1 0.000076612 0.000233691 0.000075038 6 1 -0.000125126 -0.000141040 0.000101072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010307 RMS 0.000372335 Leave Link 716 at Fri Nov 14 00:49:27 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058848 RMS 0.000318538 Search for a saddle point. Step number 8 out of a maximum of 25 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 8 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62692 R2 0.01721 0.34065 R3 0.01803 0.00561 0.34068 R4 0.01812 0.00019 0.00056 0.34070 R5 0.01711 0.00053 0.00018 0.00560 0.34067 A1 0.01927 0.00600 -0.01329 0.00360 -0.00197 A2 0.00918 -0.01349 0.00587 -0.00210 0.00340 A3 -0.02837 0.00748 0.00743 -0.00150 -0.00144 A4 0.00854 0.00334 -0.00206 0.00579 -0.01341 A5 0.01992 -0.00190 0.00355 -0.01319 0.00594 A6 -0.02837 -0.00144 -0.00149 0.00741 0.00747 D1 -0.05639 0.00007 -0.00175 -0.00007 -0.00162 D2 -0.03787 0.00065 -0.00181 -0.00162 0.00043 D3 -0.07342 -0.00218 0.00002 -0.00013 -0.00204 D4 -0.05490 -0.00160 -0.00003 -0.00167 0.00001 A1 A2 A3 A4 A5 A1 0.08255 A2 -0.04800 0.08177 A3 -0.03452 -0.03379 0.06830 A4 -0.00062 0.00099 -0.00039 0.08241 A5 0.00179 -0.00060 -0.00115 -0.04867 0.08324 A6 -0.00113 -0.00041 0.00154 -0.03377 -0.03454 D1 -0.01628 0.01497 0.00129 -0.01491 0.01361 D2 -0.00609 0.00507 0.00103 0.00434 -0.00535 D3 0.00373 -0.00528 0.00152 -0.00472 0.00317 D4 0.01392 -0.01519 0.00125 0.01453 -0.01579 A6 D1 D2 D3 D4 A6 0.06831 D1 0.00128 -0.00951 D2 0.00102 -0.02442 -0.01905 D3 0.00151 -0.01651 -0.02984 -0.00362 D4 0.00124 -0.03142 -0.02447 -0.01695 -0.01000 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09989 0.00672 0.01610 0.09918 0.09965 Eigenvalues --- 0.13336 0.14082 0.33638 0.33765 0.34393 Eigenvalues --- 0.34651 0.65359 Eigenvectors required to have negative eigenvalues: D2 D4 D1 D3 R1 1 -0.53558 -0.49401 -0.49269 -0.45113 -0.15022 A6 A3 A2 A4 R2 1 -0.00880 -0.00873 0.00761 0.00638 0.00298 RFO step: Lambda0=2.630021387D-07 Lambda=-4.58106872D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00254503 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 ITry= 1 IFail=0 DXMaxC= 4.27D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74018 -0.00106 0.00000 -0.00155 -0.00155 2.73863 R2 2.08630 0.00000 0.00000 0.00018 0.00018 2.08649 R3 2.08670 -0.00003 0.00000 -0.00010 -0.00010 2.08660 R4 2.08674 -0.00004 0.00000 -0.00018 -0.00018 2.08656 R5 2.08627 0.00001 0.00000 0.00027 0.00027 2.08653 A1 2.13330 -0.00026 0.00000 -0.00179 -0.00180 2.13150 A2 2.12840 0.00023 0.00000 0.00201 0.00201 2.13041 A3 2.02147 0.00003 0.00000 -0.00020 -0.00020 2.02127 A4 2.12806 0.00027 0.00000 0.00275 0.00274 2.13080 A5 2.13363 -0.00029 0.00000 -0.00252 -0.00252 2.13111 A6 2.02147 0.00003 0.00000 -0.00020 -0.00020 2.02127 D1 -1.56992 0.00017 0.00000 0.00062 0.00062 -1.56930 D2 1.57862 0.00010 0.00000 -0.00513 -0.00513 1.57349 D3 1.56574 0.00023 0.00000 0.00415 0.00415 1.56988 D4 -1.56891 0.00016 0.00000 -0.00160 -0.00160 -1.57051 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.004271 0.001800 NO RMS Displacement 0.002546 0.001200 NO Predicted change in Energy=-2.159027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 14 00:49:27 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165947 0.353141 0.000567 2 6 0 0.283273 0.353069 0.000178 3 1 0 -1.753078 1.284535 -0.082300 4 1 0 -1.752136 -0.579083 0.081561 5 1 0 0.869539 0.271374 -0.931908 6 1 0 0.870330 0.433571 0.931853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449220 0.000000 3 H 1.104121 2.240793 0.000000 4 H 1.104183 2.240183 1.870808 0.000000 5 H 2.240401 1.104158 2.937081 2.936593 0.000000 6 H 2.240577 1.104145 2.938522 2.936970 1.870806 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H4 Rotational constants (GHZ): 143.2761320 23.7322306 23.7287242 Leave Link 202 at Fri Nov 14 00:49:27 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 216 basis functions, 216 primitive gaussians, 216 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.6024103068 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= 6 NActive= 6 NUniq= 6 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 off. Leave Link 301 at Fri Nov 14 00:49:27 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy and first derivatives. Running external command "gau_orca_APmethod1.sh R" input file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EIn" output file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EOu" message file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EMs" fchk file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EFC" mat. el file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad_A.inp > calc_engrad_A.out Running: orca calc_engrad_B.inp > calc_engrad_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -78.4282647722 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -78.4282648 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Fri Nov 14 00:49:49 2025, MaxMem= 2147483648 cpu: 0.0 elap: 22.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502952 -0.000079102 -0.000024114 2 6 -0.000502349 0.000020855 -0.000003934 3 1 0.000029495 0.000010107 -0.000110993 4 1 -0.000006252 0.000034118 0.000136374 5 1 -0.000005536 0.000129626 -0.000008243 6 1 -0.000018310 -0.000115604 0.000010910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502952 RMS 0.000178950 Leave Link 716 at Fri Nov 14 00:49:49 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000526196 RMS 0.000148940 Search for a saddle point. Step number 9 out of a maximum of 25 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 8 9 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.57363 R2 0.01857 0.34064 R3 0.01645 0.00565 0.34063 R4 0.01641 0.00019 0.00052 0.34068 R5 0.01858 0.00056 0.00022 0.00558 0.34076 A1 0.00208 0.00613 -0.01376 0.00338 -0.00209 A2 0.02633 -0.01357 0.00637 -0.00190 0.00362 A3 -0.02820 0.00744 0.00740 -0.00147 -0.00153 A4 0.02956 0.00340 -0.00146 0.00591 -0.01286 A5 -0.00114 -0.00192 0.00298 -0.01334 0.00549 A6 -0.02816 -0.00148 -0.00152 0.00744 0.00738 D1 -0.03969 -0.00017 -0.00126 0.00028 -0.00172 D2 -0.05851 0.00031 -0.00243 -0.00151 -0.00065 D3 -0.03796 -0.00245 0.00110 0.00040 -0.00173 D4 -0.05678 -0.00196 -0.00007 -0.00139 -0.00066 A1 A2 A3 A4 A5 A1 0.07998 A2 -0.04580 0.07979 A3 -0.03416 -0.03400 0.06815 A4 0.00078 0.00017 -0.00093 0.08387 A5 0.00001 0.00046 -0.00047 -0.04952 0.08335 A6 -0.00077 -0.00063 0.00139 -0.03433 -0.03384 D1 -0.01256 0.01146 0.00108 -0.01837 0.01728 D2 -0.00533 0.00333 0.00191 -0.00153 -0.00051 D3 0.00948 -0.01035 0.00086 -0.00790 0.00707 D4 0.01672 -0.01848 0.00169 0.00894 -0.01072 A6 D1 D2 D3 D4 A6 0.06815 D1 0.00106 -0.01377 D2 0.00192 -0.02226 -0.00593 D3 0.00082 -0.02432 -0.03183 -0.01547 D4 0.00168 -0.03280 -0.01551 -0.02298 -0.00568 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09972 0.00732 0.02015 0.09841 0.09918 Eigenvalues --- 0.12858 0.14161 0.33638 0.33766 0.34325 Eigenvalues --- 0.34651 0.59948 Eigenvectors required to have negative eigenvalues: D3 D1 D4 D2 R1 1 -0.52406 -0.51872 -0.46885 -0.46352 -0.13900 A5 A4 A1 A2 A6 1 0.03192 -0.02577 0.01879 -0.01270 -0.00621 RFO step: Lambda0=2.145445932D-07 Lambda=-8.22355981D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111045 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 ITry= 1 IFail=0 DXMaxC= 2.07D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73863 -0.00053 0.00000 -0.00124 -0.00124 2.73739 R2 2.08649 0.00000 0.00000 0.00018 0.00018 2.08667 R3 2.08660 -0.00002 0.00000 -0.00010 -0.00010 2.08650 R4 2.08656 -0.00001 0.00000 0.00007 0.00007 2.08663 R5 2.08653 -0.00001 0.00000 0.00000 0.00000 2.08653 A1 2.13150 -0.00006 0.00000 -0.00124 -0.00124 2.13026 A2 2.13041 0.00005 0.00000 0.00142 0.00142 2.13183 A3 2.02127 0.00001 0.00000 -0.00017 -0.00017 2.02110 A4 2.13080 0.00001 0.00000 -0.00012 -0.00012 2.13068 A5 2.13111 -0.00002 0.00000 0.00029 0.00029 2.13140 A6 2.02127 0.00001 0.00000 -0.00017 -0.00017 2.02110 D1 -1.56930 0.00010 0.00000 -0.00300 -0.00300 -1.57230 D2 1.57349 0.00009 0.00000 -0.00300 -0.00300 1.57050 D3 1.56988 0.00013 0.00000 0.00164 0.00164 1.57152 D4 -1.57051 0.00012 0.00000 0.00164 0.00164 -1.56887 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.002074 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-3.039051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 14 00:49:49 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165619 0.352426 -0.000531 2 6 0 0.282947 0.353105 -0.000026 3 1 0 -1.752069 1.284542 -0.081351 4 1 0 -1.752672 -0.579066 0.081868 5 1 0 0.869738 0.271386 -0.931825 6 1 0 0.869656 0.434213 0.931816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448566 0.000000 3 H 1.104217 2.239526 0.000000 4 H 1.104128 2.240400 1.870741 0.000000 5 H 2.239767 1.104197 2.936607 2.937325 0.000000 6 H 2.240157 1.104146 2.936496 2.936963 1.870741 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H4 Rotational constants (GHZ): 143.2862445 23.7464997 23.7456727 Leave Link 202 at Fri Nov 14 00:49:49 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: UGBS (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 216 basis functions, 216 primitive gaussians, 216 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.6095969474 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= 6 NActive= 6 NUniq= 6 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 off. Leave Link 301 at Fri Nov 14 00:49:50 2025, MaxMem= 2147483648 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l402.exe) External calculation of energy and first derivatives. Running external command "gau_orca_APmethod1.sh R" input file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EIn" output file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EOu" message file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EMs" fchk file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EFC" mat. el file "/scr/dsmall/289134/GAUSS_SCRDIR/Gau-1516092.EUF" Generating mol.tmp Generating mol.xyz via genxyz Running: orca calc_engrad_A.inp > calc_engrad_A.out Running: orca calc_engrad_B.inp > calc_engrad_B.out orca running finished! Extracting data from xtb-converted outputs via extderi Recovered energy= -78.4282579167 dipole= 0.000000000000 0.000000000000 0.000000000000 Energy= -78.4282579 NIter= 0. Dipole moment= 0.000000 0.000000 0.000000 Leave Link 402 at Fri Nov 14 00:50:12 2025, MaxMem= 2147483648 cpu: 0.1 elap: 22.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 0.00000000D+00 0.00000000D+00 0.00000000D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094638 0.000142342 0.000058362 2 6 -0.000094898 -0.000090283 -0.000074904 3 1 -0.000021624 -0.000039470 -0.000042412 4 1 0.000028099 -0.000032246 0.000018285 5 1 0.000005272 0.000039038 0.000018796 6 1 -0.000011487 -0.000019381 0.000021873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142342 RMS 0.000059754 Leave Link 716 at Fri Nov 14 00:50:12 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101157 RMS 0.000045833 Search for a saddle point. Step number 10 out of a maximum of 25 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 8 9 10 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.49577 R2 0.01821 0.34090 R3 0.01617 0.00551 0.34075 R4 0.01552 0.00033 0.00046 0.34073 R5 0.01880 0.00054 0.00026 0.00561 0.34074 A1 -0.00039 0.00475 -0.01285 0.00253 -0.00171 A2 0.03043 -0.01199 0.00544 -0.00088 0.00324 A3 -0.02969 0.00725 0.00742 -0.00165 -0.00152 A4 0.03132 0.00343 -0.00146 0.00611 -0.01303 A5 -0.00131 -0.00176 0.00297 -0.01336 0.00567 A6 -0.02959 -0.00166 -0.00150 0.00727 0.00738 D1 -0.04122 -0.00195 -0.00023 -0.00112 -0.00105 D2 -0.04108 -0.00167 -0.00054 -0.00322 0.00098 D3 -0.03414 -0.00146 -0.00018 0.00145 -0.00308 D4 -0.03400 -0.00118 -0.00049 -0.00064 -0.00105 A1 A2 A3 A4 A5 A1 0.08737 A2 -0.05382 0.08846 A3 -0.03354 -0.03462 0.06813 A4 0.00137 -0.00072 -0.00061 0.08286 A5 -0.00119 0.00198 -0.00080 -0.04880 0.08295 A6 -0.00017 -0.00123 0.00137 -0.03401 -0.03416 D1 -0.00494 0.00266 0.00218 -0.01620 0.01394 D2 0.00416 -0.00657 0.00228 0.00403 -0.00643 D3 0.00510 -0.00681 0.00163 -0.01255 0.01085 D4 0.01421 -0.01604 0.00173 0.00768 -0.00952 A6 D1 D2 D3 D4 A6 0.06813 D1 0.00213 -0.00675 D2 0.00224 -0.02033 -0.01518 D3 0.00160 -0.02114 -0.02746 -0.01762 D4 0.00171 -0.03472 -0.02232 -0.02393 -0.01153 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09828 0.00776 0.01877 0.09648 0.09918 Eigenvalues --- 0.13210 0.14615 0.33637 0.33769 0.34169 Eigenvalues --- 0.34651 0.52129 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D1 R1 1 -0.51331 -0.50535 -0.48471 -0.47676 -0.12177 A2 A1 A4 A5 R3 1 -0.04143 0.04024 -0.01904 0.01802 0.00439 RFO step: Lambda0=1.149035977D-08 Lambda=-3.09505648D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050471 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000045 ITry= 1 IFail=0 DXMaxC= 1.36D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73739 -0.00010 0.00000 -0.00022 -0.00022 2.73717 R2 2.08667 -0.00002 0.00000 -0.00010 -0.00010 2.08657 R3 2.08650 0.00001 0.00000 0.00011 0.00011 2.08661 R4 2.08663 -0.00002 0.00000 -0.00010 -0.00010 2.08653 R5 2.08653 0.00001 0.00000 0.00011 0.00011 2.08664 A1 2.13026 0.00008 0.00000 0.00088 0.00088 2.13114 A2 2.13183 -0.00008 0.00000 -0.00084 -0.00084 2.13099 A3 2.02110 0.00000 0.00000 -0.00004 -0.00004 2.02106 A4 2.13068 0.00004 0.00000 0.00079 0.00078 2.13147 A5 2.13140 -0.00004 0.00000 -0.00074 -0.00074 2.13066 A6 2.02110 0.00000 0.00000 -0.00004 -0.00004 2.02106 D1 -1.57230 0.00005 0.00000 0.00202 0.00202 -1.57028 D2 1.57050 0.00003 0.00000 -0.00067 -0.00067 1.56982 D3 1.57152 0.00002 0.00000 0.00046 0.00046 1.57198 D4 -1.56887 0.00001 0.00000 -0.00223 -0.00223 -1.57110 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-1.490076D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4486 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1042 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1041 -DE/DX = 0.0 ! ! R4 R(2,5) 1.1042 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1041 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.0549 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 122.1446 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 115.8004 -DE/DX = 0.0 ! ! A4 A(1,2,5) 122.0792 -DE/DX = 0.0 ! ! A5 A(1,2,6) 122.1203 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.8005 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -90.0861 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 89.9827 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 90.0415 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -89.8897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Largest change from initial coordinates is atom 4 0.098 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Nov 14 00:50:12 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165619 0.352426 -0.000531 2 6 0 0.282947 0.353105 -0.000026 3 1 0 -1.752069 1.284542 -0.081351 4 1 0 -1.752672 -0.579066 0.081868 5 1 0 0.869738 0.271386 -0.931825 6 1 0 0.869656 0.434213 0.931816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448566 0.000000 3 H 1.104217 2.239526 0.000000 4 H 1.104128 2.240400 1.870741 0.000000 5 H 2.239767 1.104197 2.936607 2.937325 0.000000 6 H 2.240157 1.104146 2.936496 2.936963 1.870741 6 6 H 0.000000 Symmetry turned off by external request. Stoichiometry C2H4 Rotational constants (GHZ): 143.2862445 23.7464997 23.7456727 Leave Link 202 at Fri Nov 14 00:50:12 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Leave Link 601 at Fri Nov 14 00:50:12 2025, MaxMem= 2147483648 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l9999.exe) 1\1\GINC-COMPUTE-0-10\FTS\RExternal='gau_orca_APmethod1.sh'\ZDO\C2H4\D SMALL\14-Nov-2025\0\\#p opt=(ts,calcfc,noeigentest,maxstep=5,nomicro) external='gau_orca_APmethod1.sh' ugbs symmetry=none\\title\\0,1\C,-1.1 656188191,0.3524264632,-0.0005310704\C,0.2829466665,0.3531046542,-0.00 00264998\H,-1.7520690093,1.2845415209,-0.0813508337\H,-1.7526722902,-0 .5790657281,0.081867994\H,0.8697381945,0.2713862125,-0.9318252059\H,0. 8696561976,0.4342127573,0.9318161557\\Version=ES64L-G16RevA.03\HF=-78. 4282579\RMSD=0.000e+00\RMSF=5.975e-05\Dipole=0.,0.,0.\PG=Unknown\\@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 16.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Nov 14 00:50:12 2025.