Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_HF_optfreq.ch k Default route: MaxDisk=10GB ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- Cis-butadiene - Optimisation - HF --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.50417 -0.50726 -0.03577 H 1.10997 -1.52063 -0.18659 H 2.59724 -0.4412 0.03959 C 0.72347 0.57241 0.04673 H 1.17468 1.57082 0.19088 C -0.7234 0.57238 -0.04672 C -1.5042 -0.50723 0.03576 H -1.17465 1.5708 -0.19089 H -2.59727 -0.44095 -0.03966 H -1.11018 -1.52064 0.18666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 estimate D2E/DX2 ! ! R2 R(1,3) 1.0977 estimate D2E/DX2 ! ! R3 R(1,4) 1.3349 estimate D2E/DX2 ! ! R4 R(4,5) 1.1051 estimate D2E/DX2 ! ! R5 R(4,6) 1.4499 estimate D2E/DX2 ! ! R6 R(6,7) 1.3349 estimate D2E/DX2 ! ! R7 R(6,8) 1.1051 estimate D2E/DX2 ! ! R8 R(7,9) 1.0977 estimate D2E/DX2 ! ! R9 R(7,10) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9981 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.032 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.9695 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.9998 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.4232 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5755 estimate D2E/DX2 ! ! A7 A(4,6,7) 125.4314 estimate D2E/DX2 ! ! A8 A(4,6,8) 114.5736 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.9935 estimate D2E/DX2 ! ! A10 A(6,7,9) 121.9629 estimate D2E/DX2 ! ! A11 A(6,7,10) 123.0358 estimate D2E/DX2 ! ! A12 A(9,7,10) 115.0009 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.4935 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0377 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2635 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.7948 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 14.0076 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -166.4376 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -166.4388 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 13.116 estimate D2E/DX2 ! ! D9 D(4,6,7,9) 179.7963 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0425 estimate D2E/DX2 ! ! D11 D(8,6,7,9) 0.2638 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.49 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504170 -0.507261 -0.035769 2 1 0 1.109974 -1.520626 -0.186594 3 1 0 2.597237 -0.441198 0.039589 4 6 0 0.723471 0.572414 0.046730 5 1 0 1.174682 1.570816 0.190878 6 6 0 -0.723403 0.572377 -0.046717 7 6 0 -1.504204 -0.507232 0.035759 8 1 0 -1.174645 1.570800 -0.190890 9 1 0 -2.597268 -0.440947 -0.039658 10 1 0 -1.110178 -1.520640 0.186655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097746 0.000000 3 H 1.097651 1.851560 0.000000 4 C 1.334914 2.141178 2.130366 0.000000 5 H 2.116208 3.115074 2.468755 1.105069 0.000000 6 C 2.475443 2.785947 3.472957 1.449889 2.157790 7 C 3.009224 2.812532 4.101974 2.475539 3.393932 8 H 3.393884 3.844011 4.281162 2.157796 2.380144 9 H 4.101976 3.864057 5.195109 3.472992 4.281115 10 H 2.812690 2.251308 3.864162 2.786166 3.844178 6 7 8 9 10 6 C 0.000000 7 C 1.334919 0.000000 8 H 1.105103 2.116175 0.000000 9 H 2.130316 1.097666 2.468573 0.000000 10 H 2.141209 1.097735 3.115076 1.851592 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.504170 -0.507261 -0.035769 2 1 0 1.109974 -1.520626 -0.186594 3 1 0 2.597237 -0.441198 0.039589 4 6 0 0.723471 0.572414 0.046730 5 1 0 1.174682 1.570816 0.190878 6 6 0 -0.723403 0.572377 -0.046717 7 6 0 -1.504204 -0.507232 0.035759 8 1 0 -1.174645 1.570800 -0.190890 9 1 0 -2.597268 -0.440947 -0.039658 10 1 0 -1.110178 -1.520640 0.186655 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8120279 5.8796073 4.6035996 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0892691467 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.81D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1534391. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -154.049862768 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18231 -11.18179 -11.17381 -11.17371 -1.09088 Alpha occ. eigenvalues -- -0.98869 -0.84080 -0.71771 -0.66928 -0.61501 Alpha occ. eigenvalues -- -0.57673 -0.50912 -0.48935 -0.44281 -0.32069 Alpha virt. eigenvalues -- 0.11937 0.26090 0.27863 0.28212 0.32909 Alpha virt. eigenvalues -- 0.36779 0.38464 0.39488 0.51037 0.57619 Alpha virt. eigenvalues -- 0.66544 0.85630 0.90866 0.96518 0.97782 Alpha virt. eigenvalues -- 1.03900 1.08471 1.09706 1.11854 1.12567 Alpha virt. eigenvalues -- 1.12854 1.29065 1.29730 1.35915 1.37945 Alpha virt. eigenvalues -- 1.43520 1.50045 1.58980 1.66972 1.69672 Alpha virt. eigenvalues -- 1.81303 1.97138 2.19278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192245 0.395528 0.391547 0.543798 -0.033774 -0.087570 2 H 0.395528 0.464626 -0.021991 -0.051478 0.001813 -0.000949 3 H 0.391547 -0.021991 0.463897 -0.046990 -0.002169 0.002436 4 C 0.543798 -0.051478 -0.046990 5.229541 0.398079 0.304698 5 H -0.033774 0.001813 -0.002169 0.398079 0.447481 -0.040539 6 C -0.087570 -0.000949 0.002436 0.304698 -0.040539 5.229524 7 C -0.004696 0.000559 -0.000016 -0.087538 0.001979 0.543802 8 H 0.001980 0.000054 -0.000039 -0.040545 -0.000749 0.398080 9 H -0.000016 -0.000026 0.000000 0.002435 -0.000039 -0.047001 10 H 0.000559 0.002423 -0.000026 -0.000948 0.000054 -0.051471 7 8 9 10 1 C -0.004696 0.001980 -0.000016 0.000559 2 H 0.000559 0.000054 -0.000026 0.002423 3 H -0.000016 -0.000039 0.000000 -0.000026 4 C -0.087538 -0.040545 0.002435 -0.000948 5 H 0.001979 -0.000749 -0.000039 0.000054 6 C 0.543802 0.398080 -0.047001 -0.051471 7 C 5.192248 -0.033787 0.391554 0.395524 8 H -0.033787 0.447519 -0.002171 0.001814 9 H 0.391554 -0.002171 0.463904 -0.021988 10 H 0.395524 0.001814 -0.021988 0.464618 Mulliken charges: 1 1 C -0.399601 2 H 0.209441 3 H 0.213351 4 C -0.251052 5 H 0.227865 6 C -0.251009 7 C -0.399629 8 H 0.227844 9 H 0.213347 10 H 0.209442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023191 4 C -0.023187 6 C -0.023164 7 C 0.023160 Electronic spatial extent (au): = 303.3336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0169 Z= 0.0000 Tot= 0.0169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2219 YY= -22.4936 ZZ= -29.4070 XY= -0.0001 XZ= 0.3592 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8190 YY= 2.5472 ZZ= -4.3662 XY= -0.0001 XZ= 0.3592 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.5478 ZZZ= 0.0001 XYY= 0.0004 XXY= -0.7044 XXZ= -0.0003 XZZ= 0.0001 YZZ= 0.0514 YYZ= 0.0002 XYZ= 0.9559 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.0323 YYYY= -92.2000 ZZZZ= -32.0142 XXXY= -0.0026 XXXZ= 2.5542 YYYX= 0.0013 YYYZ= -0.0003 ZZZX= 0.2876 ZZZY= -0.0001 XXYY= -61.5621 XXZZ= -59.2825 YYZZ= -23.7831 XXYZ= -0.0002 YYXZ= 0.3832 ZZXY= 0.0001 N-N= 1.050892691467D+02 E-N=-5.678026893059D+02 KE= 1.534697801464D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006241505 0.001288056 0.000385169 2 1 0.004726724 0.017303509 0.001173262 3 1 -0.017663475 0.000754567 -0.000291249 4 6 0.032114208 0.000896816 0.001703506 5 1 -0.004859020 -0.020254798 -0.003053381 6 6 -0.032137811 0.000935349 -0.001707674 7 6 -0.006243083 0.001306952 -0.000381747 8 1 0.004869959 -0.020269721 0.003054954 9 1 0.017672105 0.000741292 0.000293810 10 1 -0.004721111 0.017297979 -0.001176650 ------------------------------------------------------------------- Cartesian Forces: Max 0.032137811 RMS 0.011988839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020700078 RMS 0.010376257 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01429 0.02226 0.02227 0.02950 0.02950 Eigenvalues --- 0.02950 0.02950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33124 0.33128 0.33933 0.33934 0.33942 Eigenvalues --- 0.33943 0.38260 0.58359 0.58360 RFO step: Lambda=-9.92711880D-03 EMin= 1.42882628D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06407567 RMS(Int)= 0.00102140 Iteration 2 RMS(Cart)= 0.00157059 RMS(Int)= 0.00003413 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00003412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07444 -0.01783 0.00000 -0.05106 -0.05106 2.02338 R2 2.07426 -0.01756 0.00000 -0.05028 -0.05028 2.02398 R3 2.52262 -0.01964 0.00000 -0.03309 -0.03309 2.48953 R4 2.08828 -0.02068 0.00000 -0.06061 -0.06061 2.02766 R5 2.73989 0.02051 0.00000 0.05226 0.05226 2.79215 R6 2.52263 -0.01965 0.00000 -0.03310 -0.03310 2.48953 R7 2.08834 -0.02070 0.00000 -0.06067 -0.06067 2.02767 R8 2.07429 -0.01757 0.00000 -0.05030 -0.05030 2.02398 R9 2.07442 -0.01783 0.00000 -0.05104 -0.05104 2.02338 A1 2.00710 0.00263 0.00000 0.01545 0.01543 2.02253 A2 2.14731 -0.00129 0.00000 -0.00760 -0.00762 2.13970 A3 2.12877 -0.00134 0.00000 -0.00790 -0.00792 2.12085 A4 2.09439 -0.00769 0.00000 -0.03973 -0.03974 2.05466 A5 2.18905 0.00719 0.00000 0.03126 0.03126 2.22030 A6 1.99972 0.00049 0.00000 0.00842 0.00841 2.00813 A7 2.18919 0.00717 0.00000 0.03115 0.03115 2.22034 A8 1.99969 0.00050 0.00000 0.00845 0.00844 2.00813 A9 2.09428 -0.00767 0.00000 -0.03965 -0.03966 2.05462 A10 2.12865 -0.00133 0.00000 -0.00782 -0.00784 2.12081 A11 2.14738 -0.00130 0.00000 -0.00764 -0.00766 2.13972 A12 2.00714 0.00262 0.00000 0.01542 0.01540 2.02254 D1 -3.13275 0.00121 0.00000 0.03174 0.03169 -3.10106 D2 0.00066 0.00098 0.00000 0.02404 0.02409 0.02475 D3 0.00460 0.00073 0.00000 0.01935 0.01931 0.02390 D4 3.13801 0.00050 0.00000 0.01165 0.01170 -3.13347 D5 0.24448 0.00104 0.00000 0.04012 0.04021 0.28469 D6 -2.90488 0.00079 0.00000 0.03256 0.03256 -2.87232 D7 -2.90490 0.00079 0.00000 0.03258 0.03258 -2.87233 D8 0.22892 0.00053 0.00000 0.02503 0.02493 0.25385 D9 3.13804 0.00050 0.00000 0.01165 0.01170 -3.13345 D10 0.00074 0.00098 0.00000 0.02396 0.02401 0.02475 D11 0.00460 0.00073 0.00000 0.01936 0.01931 0.02392 D12 -3.13269 0.00121 0.00000 0.03167 0.03163 -3.10107 Item Value Threshold Converged? Maximum Force 0.020700 0.000450 NO RMS Force 0.010376 0.000300 NO Maximum Displacement 0.141542 0.001800 NO RMS Displacement 0.063342 0.001200 NO Predicted change in Energy=-5.147498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542102 -0.495997 -0.043497 2 1 0 1.184875 -1.487430 -0.232991 3 1 0 2.603807 -0.391817 0.051738 4 6 0 0.737051 0.542561 0.050510 5 1 0 1.182029 1.506745 0.204322 6 6 0 -0.737033 0.542586 -0.050511 7 6 0 -1.542153 -0.495918 0.043504 8 1 0 -1.181982 1.506783 -0.204345 9 1 0 -2.603844 -0.391631 -0.051762 10 1 0 -1.185016 -1.487379 0.233015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070728 0.000000 3 H 1.071047 1.815161 0.000000 4 C 1.317402 2.098043 2.087545 0.000000 5 H 2.049888 3.025943 2.376819 1.072993 0.000000 6 C 2.504628 2.801427 3.470559 1.477541 2.162716 7 C 3.085482 2.914828 4.147275 2.504647 3.384920 8 H 3.384913 3.816823 4.242930 2.162720 2.399074 9 H 4.147268 3.948165 5.208680 3.470555 4.242905 10 H 2.914871 2.415273 3.948203 2.801483 3.816871 6 7 8 9 10 6 C 0.000000 7 C 1.317401 0.000000 8 H 1.072996 2.049869 0.000000 9 H 2.087521 1.071046 2.376752 0.000000 10 H 2.098055 1.070727 3.025938 1.815167 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.542246 -0.489782 -0.038988 2 1 0 1.185598 -1.481222 -0.229531 3 1 0 2.603665 -0.385576 0.059353 4 6 0 0.736897 0.548757 0.052669 5 1 0 1.181400 1.512950 0.207787 6 6 0 -0.736885 0.548746 -0.052665 7 6 0 -1.542251 -0.489777 0.038989 8 1 0 -1.181404 1.512933 -0.207795 9 1 0 -2.603661 -0.385516 -0.059382 10 1 0 -1.185646 -1.481231 0.229539 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3484005 5.6321454 4.5228321 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4773302071 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.80D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000696 -0.000008 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1534391. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -154.054155546 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706119 -0.003677260 -0.001409516 2 1 -0.001283301 -0.002086669 -0.000186980 3 1 0.001191557 0.000879759 0.000289095 4 6 -0.000488771 0.002351939 0.000748331 5 1 -0.000987504 0.002530505 0.001062880 6 6 0.000487169 0.002358947 -0.000748685 7 6 0.000705334 -0.003677171 0.001408231 8 1 0.000990601 0.002529928 -0.001062736 9 1 -0.001192673 0.000876698 -0.000287887 10 1 0.001283708 -0.002086675 0.000187268 ------------------------------------------------------------------- Cartesian Forces: Max 0.003677260 RMS 0.001616033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004510451 RMS 0.002002511 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.29D-03 DEPred=-5.15D-03 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D-01 5.7741D-01 Trust test= 8.34D-01 RLast= 1.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01421 0.02207 0.02209 0.02949 0.02950 Eigenvalues --- 0.02950 0.02975 0.15855 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16368 0.22000 0.23002 Eigenvalues --- 0.33126 0.33368 0.33862 0.33933 0.33942 Eigenvalues --- 0.35877 0.39143 0.58359 0.60322 RFO step: Lambda=-2.98123156D-04 EMin= 1.42066105D-02 Quartic linear search produced a step of -0.12633. Iteration 1 RMS(Cart)= 0.02839504 RMS(Int)= 0.00030757 Iteration 2 RMS(Cart)= 0.00036650 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02338 0.00239 0.00645 -0.00194 0.00451 2.02790 R2 2.02398 0.00129 0.00635 -0.00464 0.00171 2.02569 R3 2.48953 0.00346 0.00418 0.00003 0.00421 2.49374 R4 2.02766 0.00202 0.00766 -0.00430 0.00335 2.03102 R5 2.79215 -0.00223 -0.00660 0.00314 -0.00346 2.78869 R6 2.48953 0.00346 0.00418 0.00003 0.00422 2.49374 R7 2.02767 0.00201 0.00767 -0.00432 0.00335 2.03102 R8 2.02398 0.00129 0.00636 -0.00465 0.00171 2.02569 R9 2.02338 0.00239 0.00645 -0.00193 0.00451 2.02790 A1 2.02253 0.00086 -0.00195 0.00727 0.00532 2.02784 A2 2.13970 -0.00014 0.00096 -0.00201 -0.00105 2.13864 A3 2.12085 -0.00071 0.00100 -0.00519 -0.00419 2.11666 A4 2.05466 0.00423 0.00502 0.01317 0.01819 2.07285 A5 2.22030 -0.00451 -0.00395 -0.01277 -0.01672 2.20358 A6 2.00813 0.00027 -0.00106 -0.00037 -0.00143 2.00670 A7 2.22034 -0.00451 -0.00393 -0.01281 -0.01675 2.20359 A8 2.00813 0.00027 -0.00107 -0.00037 -0.00143 2.00670 A9 2.05462 0.00424 0.00501 0.01321 0.01822 2.07284 A10 2.12081 -0.00071 0.00099 -0.00515 -0.00416 2.11665 A11 2.13972 -0.00014 0.00097 -0.00204 -0.00107 2.13865 A12 2.02254 0.00086 -0.00195 0.00725 0.00530 2.02784 D1 -3.10106 -0.00026 -0.00400 -0.00064 -0.00464 -3.10571 D2 0.02475 -0.00017 -0.00304 0.00148 -0.00157 0.02318 D3 0.02390 0.00001 -0.00244 0.00417 0.00173 0.02563 D4 -3.13347 0.00010 -0.00148 0.00628 0.00481 -3.12867 D5 0.28469 0.00040 -0.00508 0.03971 0.03463 0.31932 D6 -2.87232 0.00052 -0.00411 0.04187 0.03776 -2.83456 D7 -2.87233 0.00052 -0.00412 0.04189 0.03777 -2.83456 D8 0.25385 0.00064 -0.00315 0.04405 0.04090 0.29475 D9 -3.13345 0.00010 -0.00148 0.00626 0.00478 -3.12867 D10 0.02475 -0.00017 -0.00303 0.00146 -0.00157 0.02318 D11 0.02392 0.00001 -0.00244 0.00415 0.00171 0.02563 D12 -3.10107 -0.00026 -0.00400 -0.00064 -0.00464 -3.10571 Item Value Threshold Converged? Maximum Force 0.004510 0.000450 NO RMS Force 0.002003 0.000300 NO Maximum Displacement 0.058994 0.001800 NO RMS Displacement 0.028425 0.001200 NO Predicted change in Energy=-2.401510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526763 -0.499316 -0.051968 2 1 0 1.153675 -1.483539 -0.260989 3 1 0 2.589411 -0.409395 0.056518 4 6 0 0.735675 0.551300 0.056713 5 1 0 1.177156 1.514995 0.234228 6 6 0 -0.735668 0.551339 -0.056725 7 6 0 -1.526820 -0.499228 0.051970 8 1 0 -1.177097 1.515055 -0.234252 9 1 0 -2.589462 -0.409235 -0.056515 10 1 0 -1.153798 -1.483474 0.261002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073117 0.000000 3 H 1.071950 1.820971 0.000000 4 C 1.319631 2.101483 2.087887 0.000000 5 H 2.064360 3.039243 2.393600 1.074767 0.000000 6 C 2.494492 2.784254 3.462944 1.475710 2.161523 7 C 3.055351 2.872606 4.117213 2.494497 3.376655 8 H 3.376651 3.797997 4.239650 2.161523 2.400413 9 H 4.117213 3.899617 5.180106 3.462945 4.239647 10 H 2.872616 2.365778 3.899624 2.784268 3.798010 6 7 8 9 10 6 C 0.000000 7 C 1.319632 0.000000 8 H 1.074767 2.064356 0.000000 9 H 2.087883 1.071950 2.393587 0.000000 10 H 2.101486 1.073116 3.039242 1.820971 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.526984 -0.494906 -0.045931 2 1 0 1.154753 -1.479138 -0.256432 3 1 0 2.589192 -0.404955 0.066755 4 6 0 0.735444 0.555688 0.059627 5 1 0 1.176192 1.519394 0.238893 6 6 0 -0.735440 0.555686 -0.059628 7 6 0 -1.526986 -0.494904 0.045932 8 1 0 -1.176190 1.519391 -0.238892 9 1 0 -2.589193 -0.404940 -0.066754 10 1 0 -1.154766 -1.479140 0.256430 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9113865 5.7219446 4.5692314 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.5829209334 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 6.85D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000326 -0.000001 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1534391. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -154.054463375 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133750 -0.000432362 -0.000485584 2 1 -0.000317700 -0.000008959 -0.000261064 3 1 0.000664562 0.000083947 0.000055391 4 6 0.000548891 0.000045829 0.000566895 5 1 0.000109841 0.000310880 0.000566067 6 6 -0.000550011 0.000046362 -0.000566751 7 6 0.000134344 -0.000431184 0.000485369 8 1 -0.000109540 0.000311089 -0.000566076 9 1 -0.000664650 0.000083440 -0.000055454 10 1 0.000318013 -0.000009043 0.000261207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664650 RMS 0.000375558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000903217 RMS 0.000427393 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.08D-04 DEPred=-2.40D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5565D-01 Trust test= 1.28D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00801 0.02215 0.02234 0.02950 0.02950 Eigenvalues --- 0.02950 0.03020 0.15629 0.15999 0.16000 Eigenvalues --- 0.16000 0.16018 0.17126 0.22000 0.24030 Eigenvalues --- 0.33126 0.33295 0.33899 0.33933 0.33942 Eigenvalues --- 0.35134 0.42113 0.58359 0.60937 RFO step: Lambda=-2.24132682D-04 EMin= 8.01023010D-03 Quartic linear search produced a step of 0.39530. Iteration 1 RMS(Cart)= 0.04998047 RMS(Int)= 0.00119706 Iteration 2 RMS(Cart)= 0.00174149 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02790 0.00017 0.00178 -0.00013 0.00165 2.02955 R2 2.02569 0.00067 0.00067 0.00167 0.00234 2.02804 R3 2.49374 0.00047 0.00166 0.00080 0.00246 2.49620 R4 2.03102 0.00042 0.00133 0.00055 0.00188 2.03289 R5 2.78869 0.00090 -0.00137 0.00441 0.00305 2.79173 R6 2.49374 0.00047 0.00167 0.00080 0.00246 2.49621 R7 2.03102 0.00042 0.00132 0.00055 0.00187 2.03289 R8 2.02569 0.00067 0.00068 0.00167 0.00234 2.02804 R9 2.02790 0.00017 0.00178 -0.00013 0.00166 2.02955 A1 2.02784 0.00022 0.00210 0.00309 0.00518 2.03302 A2 2.13864 -0.00039 -0.00042 -0.00389 -0.00432 2.13432 A3 2.11666 0.00017 -0.00166 0.00073 -0.00094 2.11572 A4 2.07285 0.00032 0.00719 0.00325 0.01044 2.08328 A5 2.20358 -0.00059 -0.00661 -0.00512 -0.01173 2.19185 A6 2.00670 0.00027 -0.00057 0.00180 0.00123 2.00792 A7 2.20359 -0.00060 -0.00662 -0.00513 -0.01176 2.19183 A8 2.00670 0.00027 -0.00057 0.00180 0.00123 2.00792 A9 2.07284 0.00032 0.00720 0.00327 0.01046 2.08330 A10 2.11665 0.00017 -0.00165 0.00074 -0.00091 2.11574 A11 2.13865 -0.00039 -0.00042 -0.00390 -0.00434 2.13431 A12 2.02784 0.00022 0.00210 0.00308 0.00517 2.03301 D1 -3.10571 0.00025 -0.00184 0.01381 0.01198 -3.09373 D2 0.02318 0.00014 -0.00062 0.00685 0.00623 0.02941 D3 0.02563 0.00004 0.00068 0.00386 0.00455 0.03019 D4 -3.12867 -0.00007 0.00190 -0.00310 -0.00120 -3.12987 D5 0.31932 0.00077 0.01369 0.07913 0.09281 0.41214 D6 -2.83456 0.00066 0.01493 0.07242 0.08734 -2.74722 D7 -2.83456 0.00066 0.01493 0.07241 0.08734 -2.74721 D8 0.29475 0.00056 0.01617 0.06569 0.08187 0.37662 D9 -3.12867 -0.00007 0.00189 -0.00309 -0.00121 -3.12988 D10 0.02318 0.00014 -0.00062 0.00685 0.00623 0.02940 D11 0.02563 0.00004 0.00068 0.00387 0.00455 0.03018 D12 -3.10571 0.00025 -0.00183 0.01381 0.01198 -3.09373 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.143978 0.001800 NO RMS Displacement 0.049960 0.001200 NO Predicted change in Energy=-1.420460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521668 -0.499195 -0.068354 2 1 0 1.142316 -1.467329 -0.337179 3 1 0 2.583648 -0.421573 0.065478 4 6 0 0.734974 0.552379 0.073678 5 1 0 1.169946 1.509743 0.300639 6 6 0 -0.734978 0.552432 -0.073694 7 6 0 -1.521731 -0.499097 0.068354 8 1 0 -1.169880 1.509824 -0.300662 9 1 0 -2.583710 -0.421436 -0.065463 10 1 0 -1.142419 -1.467246 0.337186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073992 0.000000 3 H 1.073190 1.825699 0.000000 4 C 1.320935 2.100941 2.089556 0.000000 5 H 2.072606 3.044755 2.404961 1.075759 0.000000 6 C 2.489658 2.770035 3.461406 1.477321 2.164557 7 C 3.046468 2.863403 4.106112 2.489648 3.366678 8 H 3.366683 3.769751 4.237137 2.164556 2.415854 9 H 4.106115 3.879561 5.169016 3.461407 4.237147 10 H 2.863380 2.382181 3.879540 2.770005 3.769726 6 7 8 9 10 6 C 0.000000 7 C 1.320935 0.000000 8 H 1.075757 2.072615 0.000000 9 H 2.089568 1.073190 2.404994 0.000000 10 H 2.100935 1.073992 3.044757 1.825695 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.522098 -0.495181 -0.058866 2 1 0 1.144461 -1.463326 -0.330057 3 1 0 2.583220 -0.417525 0.081585 4 6 0 0.734499 0.556366 0.078266 5 1 0 1.168016 1.513743 0.307940 6 6 0 -0.734506 0.556371 -0.078268 7 6 0 -1.522094 -0.495184 0.058866 8 1 0 -1.168017 1.513751 -0.307936 9 1 0 -2.583221 -0.417557 -0.081568 10 1 0 -1.144434 -1.463322 0.330051 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7431619 5.7399972 4.5950629 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.5791690437 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 7.12D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000056 -0.000002 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1534391. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -154.054704811 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128925 0.001730778 -0.000434264 2 1 0.000221534 0.000595810 0.000055460 3 1 -0.000224564 -0.000406297 0.000049618 4 6 -0.000149456 -0.001162238 -0.000198182 5 1 0.000473533 -0.000756941 0.000553657 6 6 0.000150735 -0.001166266 0.000198545 7 6 -0.000128812 0.001730191 0.000434663 8 1 -0.000475029 -0.000756255 -0.000553803 9 1 0.000224963 -0.000404713 -0.000050247 10 1 -0.000221831 0.000595933 -0.000055447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730778 RMS 0.000650437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001419305 RMS 0.000625291 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.41D-04 DEPred=-1.42D-04 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 8.4853D-01 5.3345D-01 Trust test= 1.70D+00 RLast= 1.78D-01 DXMaxT set to 5.33D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00131 0.02219 0.02265 0.02942 0.02950 Eigenvalues --- 0.02951 0.03134 0.15791 0.15999 0.16000 Eigenvalues --- 0.16000 0.16011 0.17566 0.22000 0.30439 Eigenvalues --- 0.33126 0.33334 0.33933 0.33942 0.34552 Eigenvalues --- 0.38882 0.41462 0.58359 0.77583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.71028169D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.56402 -2.56402 Iteration 1 RMS(Cart)= 0.12916551 RMS(Int)= 0.09678576 Iteration 2 RMS(Cart)= 0.10986512 RMS(Int)= 0.02715932 Iteration 3 RMS(Cart)= 0.04365507 RMS(Int)= 0.00071381 Iteration 4 RMS(Cart)= 0.00098307 RMS(Int)= 0.00005028 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00005028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02955 -0.00063 0.00424 -0.00244 0.00181 2.03136 R2 2.02804 -0.00025 0.00601 -0.00408 0.00193 2.02997 R3 2.49620 -0.00142 0.00632 -0.00287 0.00344 2.49965 R4 2.03289 -0.00037 0.00481 -0.00327 0.00154 2.03443 R5 2.79173 0.00045 0.00781 0.00314 0.01095 2.80268 R6 2.49621 -0.00142 0.00632 -0.00287 0.00344 2.49965 R7 2.03289 -0.00036 0.00480 -0.00328 0.00152 2.03441 R8 2.02804 -0.00025 0.00601 -0.00408 0.00193 2.02997 R9 2.02955 -0.00063 0.00425 -0.00243 0.00181 2.03136 A1 2.03302 -0.00024 0.01328 0.00798 0.02124 2.05426 A2 2.13432 -0.00027 -0.01108 -0.00878 -0.01988 2.11445 A3 2.11572 0.00050 -0.00241 0.00102 -0.00141 2.11430 A4 2.08328 -0.00120 0.02676 0.01110 0.03783 2.12111 A5 2.19185 0.00086 -0.03009 -0.01842 -0.04854 2.14331 A6 2.00792 0.00034 0.00314 0.00738 0.01050 2.01842 A7 2.19183 0.00086 -0.03015 -0.01844 -0.04862 2.14321 A8 2.00792 0.00034 0.00315 0.00738 0.01050 2.01842 A9 2.08330 -0.00120 0.02682 0.01112 0.03791 2.12121 A10 2.11574 0.00050 -0.00235 0.00104 -0.00132 2.11441 A11 2.13431 -0.00026 -0.01112 -0.00879 -0.01993 2.11438 A12 2.03301 -0.00024 0.01325 0.00797 0.02121 2.05422 D1 -3.09373 0.00009 0.03072 0.00478 0.03556 -3.05816 D2 0.02941 0.00009 0.01596 0.00876 0.02466 0.05407 D3 0.03019 0.00014 0.01167 0.02081 0.03255 0.06273 D4 -3.12987 0.00014 -0.00308 0.02479 0.02165 -3.10822 D5 0.41214 0.00073 0.23798 0.24275 0.48059 0.89273 D6 -2.74722 0.00072 0.22395 0.24663 0.47058 -2.27664 D7 -2.74721 0.00072 0.22395 0.24664 0.47059 -2.27663 D8 0.37662 0.00071 0.20992 0.25051 0.46058 0.83719 D9 -3.12988 0.00014 -0.00309 0.02478 0.02162 -3.10826 D10 0.02940 0.00009 0.01596 0.00876 0.02465 0.05405 D11 0.03018 0.00014 0.01166 0.02080 0.03253 0.06271 D12 -3.09373 0.00009 0.03072 0.00478 0.03556 -3.05817 Item Value Threshold Converged? Maximum Force 0.001419 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.719746 0.001800 NO RMS Displacement 0.259645 0.001200 NO Predicted change in Energy=-6.015086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525641 -0.476837 -0.169554 2 1 0 1.159744 -1.325826 -0.718052 3 1 0 2.567546 -0.462298 0.091514 4 6 0 0.725653 0.526112 0.152624 5 1 0 1.100492 1.412797 0.634598 6 6 0 -0.725698 0.526210 -0.152679 7 6 0 -1.525714 -0.476704 0.169540 8 1 0 -1.100420 1.412945 -0.634625 9 1 0 -2.567651 -0.462211 -0.091402 10 1 0 -1.159756 -1.325685 0.718018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074947 0.000000 3 H 1.074214 1.839289 0.000000 4 C 1.322757 2.091933 2.091234 0.000000 5 H 2.097171 3.055033 2.441960 1.076574 0.000000 6 C 2.464734 2.702698 3.447063 1.483115 2.177340 7 C 3.070139 2.953052 4.094030 2.464667 3.268555 8 H 3.268602 3.551924 4.183036 2.177332 2.540657 9 H 4.094064 3.877112 5.138454 3.447055 4.183061 10 H 2.952911 2.728072 3.876948 2.702515 3.551754 6 7 8 9 10 6 C 0.000000 7 C 1.322758 0.000000 8 H 1.076562 2.097220 0.000000 9 H 2.091297 1.074213 2.442144 0.000000 10 H 2.091897 1.074952 3.055037 1.839270 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.530260 -0.471504 -0.121581 2 1 0 1.181802 -1.320501 -0.681307 3 1 0 2.563457 -0.456918 0.172061 4 6 0 0.720503 0.531399 0.175347 5 1 0 1.079985 1.418093 0.668863 6 6 0 -0.720551 0.531430 -0.175359 7 6 0 -1.530235 -0.471531 0.121574 8 1 0 -1.080006 1.418154 -0.668814 9 1 0 -2.563469 -0.457085 -0.171942 10 1 0 -1.181629 -1.320503 0.681253 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8996681 5.6115500 4.7156603 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.5667441087 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 9.09D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000003 0.002945 -0.000006 Ang= -0.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1534419. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -154.054216753 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000788040 0.006544621 0.003445088 2 1 0.001206213 0.000169171 0.002233718 3 1 -0.000304902 -0.001112095 -0.001800828 4 6 -0.002729226 -0.003584553 -0.004490823 5 1 0.002430277 -0.002010314 0.000361961 6 6 0.002739933 -0.003604164 0.004494617 7 6 0.000786785 0.006538513 -0.003439972 8 1 -0.002438276 -0.002006809 -0.000364625 9 1 0.000306539 -0.001104080 0.001795693 10 1 -0.001209303 0.000169710 -0.002234830 ------------------------------------------------------------------- Cartesian Forces: Max 0.006544621 RMS 0.002792509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005217889 RMS 0.002342838 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 4.88D-04 DEPred=-6.02D-04 R=-8.11D-01 Trust test=-8.11D-01 RLast= 9.50D-01 DXMaxT set to 2.67D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00399 0.02233 0.02303 0.02950 0.02951 Eigenvalues --- 0.03143 0.03370 0.15877 0.15997 0.16000 Eigenvalues --- 0.16000 0.16036 0.17785 0.22001 0.31684 Eigenvalues --- 0.33126 0.33538 0.33886 0.33933 0.33942 Eigenvalues --- 0.37372 0.41121 0.58359 0.65212 RFO step: Lambda=-1.80660471D-04 EMin= 3.99411871D-03 Quartic linear search produced a step of -0.57406. Iteration 1 RMS(Cart)= 0.11801298 RMS(Int)= 0.01364663 Iteration 2 RMS(Cart)= 0.02056269 RMS(Int)= 0.00019000 Iteration 3 RMS(Cart)= 0.00028775 RMS(Int)= 0.00001397 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03136 -0.00168 -0.00104 -0.00302 -0.00405 2.02730 R2 2.02997 -0.00075 -0.00111 -0.00182 -0.00293 2.02704 R3 2.49965 -0.00512 -0.00198 -0.00345 -0.00543 2.49422 R4 2.03443 -0.00065 -0.00088 -0.00222 -0.00311 2.03132 R5 2.80268 -0.00023 -0.00629 0.00321 -0.00307 2.79961 R6 2.49965 -0.00512 -0.00198 -0.00345 -0.00543 2.49422 R7 2.03441 -0.00064 -0.00087 -0.00222 -0.00310 2.03131 R8 2.02997 -0.00075 -0.00111 -0.00182 -0.00293 2.02704 R9 2.03136 -0.00169 -0.00104 -0.00302 -0.00406 2.02731 A1 2.05426 -0.00191 -0.01219 -0.00112 -0.01331 2.04094 A2 2.11445 0.00030 0.01141 -0.00168 0.00973 2.12417 A3 2.11430 0.00162 0.00081 0.00287 0.00367 2.11798 A4 2.12111 -0.00520 -0.02172 -0.00634 -0.02807 2.09305 A5 2.14331 0.00433 0.02786 0.00194 0.02980 2.17311 A6 2.01842 0.00088 -0.00603 0.00452 -0.00151 2.01691 A7 2.14321 0.00435 0.02791 0.00196 0.02986 2.17307 A8 2.01842 0.00088 -0.00603 0.00452 -0.00151 2.01691 A9 2.12121 -0.00522 -0.02176 -0.00636 -0.02813 2.09308 A10 2.11441 0.00160 0.00076 0.00285 0.00361 2.11802 A11 2.11438 0.00031 0.01144 -0.00167 0.00977 2.12415 A12 2.05422 -0.00190 -0.01217 -0.00111 -0.01329 2.04093 D1 -3.05816 -0.00163 -0.02041 -0.01741 -0.03780 -3.09597 D2 0.05407 -0.00113 -0.01416 -0.01193 -0.02610 0.02796 D3 0.06273 -0.00110 -0.01868 -0.01332 -0.03198 0.03075 D4 -3.10822 -0.00061 -0.01243 -0.00784 -0.02028 -3.12851 D5 0.89273 -0.00130 -0.27588 0.03073 -0.24519 0.64753 D6 -2.27664 -0.00093 -0.27014 0.03574 -0.23439 -2.51103 D7 -2.27663 -0.00093 -0.27014 0.03574 -0.23440 -2.51103 D8 0.83719 -0.00057 -0.26440 0.04076 -0.22360 0.61359 D9 -3.10826 -0.00061 -0.01241 -0.00783 -0.02026 -3.12852 D10 0.05405 -0.00113 -0.01415 -0.01193 -0.02610 0.02795 D11 0.06271 -0.00110 -0.01867 -0.01331 -0.03196 0.03074 D12 -3.05817 -0.00163 -0.02041 -0.01741 -0.03781 -3.09597 Item Value Threshold Converged? Maximum Force 0.005218 0.000450 NO RMS Force 0.002343 0.000300 NO Maximum Displacement 0.380105 0.001800 NO RMS Displacement 0.136551 0.001200 NO Predicted change in Energy=-5.832692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523470 -0.488499 -0.119615 2 1 0 1.146225 -1.410860 -0.516909 3 1 0 2.577898 -0.436369 0.070301 4 6 0 0.732414 0.542652 0.110723 5 1 0 1.147254 1.467081 0.469627 6 6 0 -0.732428 0.542717 -0.110747 7 6 0 -1.523536 -0.488390 0.119614 8 1 0 -1.147185 1.467176 -0.469651 9 1 0 -2.577968 -0.436244 -0.070266 10 1 0 -1.146308 -1.410762 0.516905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072803 0.000000 3 H 1.072662 1.828698 0.000000 4 C 1.319886 2.093173 2.089481 0.000000 5 H 2.076785 3.042335 2.414400 1.074929 0.000000 6 C 2.480435 2.740578 3.456826 1.481489 2.173588 7 C 3.056383 2.895468 4.102060 2.480410 3.328587 8 H 3.328602 3.680361 4.217971 2.173585 2.479253 9 H 4.102068 3.875434 5.157783 3.456823 4.217986 10 H 2.895418 2.514853 3.875386 2.740513 3.680305 6 7 8 9 10 6 C 0.000000 7 C 1.319886 0.000000 8 H 1.074924 2.076804 0.000000 9 H 2.089503 1.072661 2.414468 0.000000 10 H 2.093161 1.072805 3.042339 1.828690 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.525468 -0.484804 -0.091270 2 1 0 1.155709 -1.407176 -0.495517 3 1 0 2.576181 -0.432636 0.118216 4 6 0 0.730227 0.546315 0.124330 5 1 0 1.138288 1.470756 0.490892 6 6 0 -0.730244 0.546327 -0.124335 7 6 0 -1.525459 -0.484812 0.091270 8 1 0 -1.138292 1.470774 -0.490880 9 1 0 -2.576182 -0.432703 -0.118180 10 1 0 -1.155648 -1.407173 0.495498 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8790288 5.6843213 4.6426941 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6238674225 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 7.98D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000793 -0.000001 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000003 -0.002303 0.000005 Ang= 0.26 deg. Keep R1 ints in memory in canonical form, NReq=1534419. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -154.055095867 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045170 0.002170856 0.000769314 2 1 0.000371997 -0.000340600 -0.000448718 3 1 0.000263970 -0.000672070 0.000040817 4 6 -0.003195325 -0.001375928 -0.001215689 5 1 0.000827888 0.000220387 -0.000005885 6 6 0.003199461 -0.001384222 0.001217143 7 6 0.000045214 0.002168232 -0.000768644 8 1 -0.000831078 0.000221978 0.000005148 9 1 -0.000264065 -0.000668800 -0.000042194 10 1 -0.000372891 -0.000339833 0.000448709 ------------------------------------------------------------------- Cartesian Forces: Max 0.003199461 RMS 0.001172508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001885263 RMS 0.000663279 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 6 DE= -3.91D-04 DEPred=-5.83D-04 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 4.4858D-01 1.4219D+00 Trust test= 6.70D-01 RLast= 4.74D-01 DXMaxT set to 4.49D-01 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.02220 0.02291 0.02950 0.02950 Eigenvalues --- 0.03143 0.03494 0.15926 0.15999 0.16000 Eigenvalues --- 0.16000 0.16129 0.17585 0.22000 0.30125 Eigenvalues --- 0.33126 0.33531 0.33933 0.33942 0.34239 Eigenvalues --- 0.36687 0.42256 0.58359 0.62148 RFO step: Lambda=-5.43014052D-05 EMin= 2.57434531D-03 Quartic linear search produced a step of 0.03230. Iteration 1 RMS(Cart)= 0.01417188 RMS(Int)= 0.00010193 Iteration 2 RMS(Cart)= 0.00011591 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02730 0.00033 -0.00007 0.00092 0.00085 2.02815 R2 2.02704 0.00023 -0.00003 0.00021 0.00018 2.02722 R3 2.49422 -0.00061 -0.00006 -0.00056 -0.00062 2.49360 R4 2.03132 0.00051 -0.00005 0.00105 0.00100 2.03232 R5 2.79961 -0.00189 0.00025 -0.00397 -0.00371 2.79590 R6 2.49422 -0.00061 -0.00006 -0.00056 -0.00063 2.49360 R7 2.03131 0.00051 -0.00005 0.00105 0.00100 2.03232 R8 2.02704 0.00023 -0.00003 0.00021 0.00018 2.02722 R9 2.02731 0.00033 -0.00007 0.00092 0.00085 2.02816 A1 2.04094 -0.00075 0.00026 -0.00295 -0.00270 2.03824 A2 2.12417 0.00019 -0.00033 0.00075 0.00042 2.12459 A3 2.11798 0.00056 0.00007 0.00214 0.00221 2.12019 A4 2.09305 -0.00133 0.00032 -0.00338 -0.00307 2.08998 A5 2.17311 0.00130 -0.00061 0.00233 0.00172 2.17483 A6 2.01691 0.00003 0.00029 0.00103 0.00132 2.01822 A7 2.17307 0.00130 -0.00061 0.00235 0.00174 2.17481 A8 2.01691 0.00003 0.00029 0.00103 0.00132 2.01823 A9 2.09308 -0.00133 0.00032 -0.00340 -0.00309 2.08999 A10 2.11802 0.00056 0.00007 0.00212 0.00219 2.12021 A11 2.12415 0.00019 -0.00033 0.00077 0.00044 2.12458 A12 2.04093 -0.00075 0.00026 -0.00294 -0.00269 2.03824 D1 -3.09597 0.00033 -0.00007 0.01059 0.01052 -3.08545 D2 0.02796 0.00029 -0.00005 0.00842 0.00838 0.03634 D3 0.03075 0.00021 0.00002 0.00565 0.00567 0.03642 D4 -3.12851 0.00017 0.00004 0.00348 0.00352 -3.12498 D5 0.64753 0.00020 0.00760 0.01415 0.02176 0.66929 D6 -2.51103 0.00014 0.00763 0.01202 0.01965 -2.49138 D7 -2.51103 0.00014 0.00763 0.01202 0.01965 -2.49138 D8 0.61359 0.00009 0.00765 0.00990 0.01755 0.63114 D9 -3.12852 0.00017 0.00004 0.00348 0.00353 -3.12499 D10 0.02795 0.00029 -0.00005 0.00843 0.00839 0.03634 D11 0.03074 0.00021 0.00002 0.00565 0.00567 0.03641 D12 -3.09597 0.00033 -0.00007 0.01060 0.01053 -3.08545 Item Value Threshold Converged? Maximum Force 0.001885 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.043103 0.001800 NO RMS Displacement 0.014183 0.001200 NO Predicted change in Energy=-2.842893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526298 -0.486468 -0.123770 2 1 0 1.155514 -1.403738 -0.539709 3 1 0 2.579492 -0.436226 0.073887 4 6 0 0.730984 0.539378 0.113598 5 1 0 1.144580 1.461077 0.482403 6 6 0 -0.730989 0.539430 -0.113615 7 6 0 -1.526359 -0.486368 0.123768 8 1 0 -1.144518 1.461156 -0.482425 9 1 0 -2.579554 -0.436085 -0.073868 10 1 0 -1.155612 -1.403652 0.539715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073253 0.000000 3 H 1.072758 1.827647 0.000000 4 C 1.319555 2.093498 2.090541 0.000000 5 H 2.075111 3.041710 2.413631 1.075458 0.000000 6 C 2.479499 2.741597 3.456349 1.479524 2.173116 7 C 3.062676 2.911050 4.106459 2.479487 3.324918 8 H 3.324925 3.674377 4.216372 2.173114 2.484122 9 H 4.106464 3.886398 5.161161 3.456347 4.216378 10 H 2.911027 2.550776 3.886375 2.741566 3.674349 6 7 8 9 10 6 C 0.000000 7 C 1.319555 0.000000 8 H 1.075456 2.075120 0.000000 9 H 2.090551 1.072758 2.413663 0.000000 10 H 2.093493 1.073254 3.041712 1.827643 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.528501 -0.482361 -0.093209 2 1 0 1.166144 -1.399641 -0.516489 3 1 0 2.577528 -0.432086 0.125479 4 6 0 0.728563 0.543456 0.128207 5 1 0 1.134667 1.465167 0.505218 6 6 0 -0.728572 0.543461 -0.128209 7 6 0 -1.528497 -0.482365 0.093208 8 1 0 -1.134670 1.465176 -0.505212 9 1 0 -2.577529 -0.432117 -0.125459 10 1 0 -1.166115 -1.399640 0.516482 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9752026 5.6640877 4.6425964 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6212850961 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.07D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000364 0.000001 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1534419. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -154.055129448 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058169 0.001033700 0.000082622 2 1 0.000147788 -0.000209084 0.000115750 3 1 0.000192135 -0.000295574 -0.000035913 4 6 -0.001888896 -0.000543713 -0.000624630 5 1 0.000432703 0.000015944 0.000196337 6 6 0.001890909 -0.000547434 0.000625144 7 6 0.000057875 0.001032613 -0.000081767 8 1 -0.000434124 0.000016531 -0.000196674 9 1 -0.000192079 -0.000294105 0.000035073 10 1 -0.000148143 -0.000208878 -0.000115941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890909 RMS 0.000620119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001201331 RMS 0.000337954 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 6 7 DE= -3.36D-05 DEPred=-2.84D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 7.5442D-01 1.3668D-01 Trust test= 1.18D+00 RLast= 4.56D-02 DXMaxT set to 4.49D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00306 0.02219 0.02289 0.02950 0.02951 Eigenvalues --- 0.03062 0.04272 0.14262 0.15970 0.15999 Eigenvalues --- 0.16000 0.16000 0.16316 0.22000 0.22285 Eigenvalues --- 0.33118 0.33127 0.33933 0.33942 0.34207 Eigenvalues --- 0.34390 0.39528 0.58359 0.59470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-8.55720747D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25033 -0.25033 Iteration 1 RMS(Cart)= 0.00483741 RMS(Int)= 0.00001560 Iteration 2 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02815 0.00008 0.00021 0.00019 0.00040 2.02856 R2 2.02722 0.00017 0.00005 0.00040 0.00045 2.02766 R3 2.49360 -0.00027 -0.00016 -0.00031 -0.00046 2.49314 R4 2.03232 0.00025 0.00025 0.00060 0.00085 2.03317 R5 2.79590 -0.00120 -0.00093 -0.00344 -0.00437 2.79153 R6 2.49360 -0.00027 -0.00016 -0.00031 -0.00046 2.49314 R7 2.03232 0.00025 0.00025 0.00060 0.00085 2.03317 R8 2.02722 0.00017 0.00005 0.00040 0.00045 2.02766 R9 2.02816 0.00008 0.00021 0.00019 0.00040 2.02856 A1 2.03824 -0.00036 -0.00068 -0.00239 -0.00307 2.03518 A2 2.12459 0.00009 0.00011 0.00107 0.00117 2.12577 A3 2.12019 0.00027 0.00055 0.00140 0.00195 2.12213 A4 2.08998 -0.00066 -0.00077 -0.00376 -0.00453 2.08544 A5 2.17483 0.00053 0.00043 0.00286 0.00330 2.17812 A6 2.01822 0.00013 0.00033 0.00092 0.00125 2.01948 A7 2.17481 0.00054 0.00044 0.00288 0.00332 2.17813 A8 2.01823 0.00013 0.00033 0.00092 0.00125 2.01948 A9 2.08999 -0.00066 -0.00077 -0.00378 -0.00455 2.08544 A10 2.12021 0.00027 0.00055 0.00138 0.00193 2.12213 A11 2.12458 0.00009 0.00011 0.00108 0.00119 2.12577 A12 2.03824 -0.00036 -0.00067 -0.00238 -0.00306 2.03518 D1 -3.08545 -0.00016 0.00263 -0.00586 -0.00322 -3.08867 D2 0.03634 -0.00011 0.00210 -0.00420 -0.00210 0.03424 D3 0.03642 0.00001 0.00142 -0.00102 0.00040 0.03681 D4 -3.12498 0.00006 0.00088 0.00064 0.00152 -3.12346 D5 0.66929 -0.00003 0.00545 -0.01214 -0.00670 0.66259 D6 -2.49138 0.00001 0.00492 -0.01059 -0.00567 -2.49705 D7 -2.49138 0.00001 0.00492 -0.01059 -0.00567 -2.49705 D8 0.63114 0.00005 0.00439 -0.00904 -0.00464 0.62650 D9 -3.12499 0.00006 0.00088 0.00065 0.00153 -3.12346 D10 0.03634 -0.00011 0.00210 -0.00420 -0.00210 0.03424 D11 0.03641 0.00001 0.00142 -0.00102 0.00040 0.03681 D12 -3.08545 -0.00016 0.00264 -0.00586 -0.00323 -3.08867 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.011922 0.001800 NO RMS Displacement 0.004844 0.001200 NO Predicted change in Energy=-1.044997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527575 -0.485470 -0.123255 2 1 0 1.159257 -1.406586 -0.533400 3 1 0 2.581188 -0.434190 0.073179 4 6 0 0.730148 0.539028 0.111466 5 1 0 1.146450 1.461257 0.477198 6 6 0 -0.730144 0.539070 -0.111475 7 6 0 -1.527633 -0.485377 0.123257 8 1 0 -1.146392 1.461318 -0.477220 9 1 0 -2.581242 -0.434036 -0.073180 10 1 0 -1.159372 -1.406511 0.533413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073467 0.000000 3 H 1.072994 1.826302 0.000000 4 C 1.319311 2.094134 2.091642 0.000000 5 H 2.072570 3.040722 2.411311 1.075906 0.000000 6 C 2.479338 2.744710 3.456335 1.477213 2.172227 7 C 3.065137 2.915339 4.109445 2.479339 3.326467 8 H 3.326467 3.680224 4.217908 2.172228 2.483554 9 H 4.109444 3.892171 5.164505 3.456335 4.217907 10 H 2.915341 2.552280 3.892173 2.744712 3.680226 6 7 8 9 10 6 C 0.000000 7 C 1.319310 0.000000 8 H 1.075906 2.072569 0.000000 9 H 2.091641 1.072994 2.411308 0.000000 10 H 2.094135 1.073466 3.040722 1.826302 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.529788 -0.481583 -0.092282 2 1 0 1.169883 -1.402706 -0.509810 3 1 0 2.579203 -0.430272 0.125458 4 6 0 0.727738 0.542891 0.126240 5 1 0 1.136518 1.465130 0.500336 6 6 0 -0.727738 0.542890 -0.126240 7 6 0 -1.529788 -0.481582 0.092282 8 1 0 -1.136518 1.465129 -0.500338 9 1 0 -2.579202 -0.430271 -0.125461 10 1 0 -1.169884 -1.402707 0.509810 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0316593 5.6596911 4.6387556 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6322468004 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.03D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000079 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=1534419. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -154.055139996 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028915 -0.000094061 -0.000000363 2 1 0.000005887 -0.000020443 0.000013117 3 1 -0.000018131 0.000041094 -0.000042065 4 6 -0.000198195 0.000092705 0.000012599 5 1 -0.000014464 -0.000019288 0.000041644 6 6 0.000198131 0.000093024 -0.000012723 7 6 -0.000029104 -0.000094239 0.000000095 8 1 0.000014676 -0.000019362 -0.000041536 9 1 0.000018149 0.000041012 0.000042232 10 1 -0.000005864 -0.000020441 -0.000012999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198195 RMS 0.000065568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189980 RMS 0.000044213 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 6 7 8 DE= -1.05D-05 DEPred=-1.04D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 7.5442D-01 5.0409D-02 Trust test= 1.01D+00 RLast= 1.68D-02 DXMaxT set to 4.49D-01 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00291 0.02216 0.02287 0.02950 0.02950 Eigenvalues --- 0.03156 0.04045 0.13866 0.15999 0.16000 Eigenvalues --- 0.16000 0.16098 0.16486 0.21635 0.22000 Eigenvalues --- 0.33126 0.33255 0.33933 0.33942 0.34290 Eigenvalues --- 0.34915 0.39724 0.58359 0.61065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.54516255D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99844 0.02082 -0.01927 Iteration 1 RMS(Cart)= 0.00232962 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02856 0.00001 0.00002 0.00003 0.00005 2.02860 R2 2.02766 -0.00002 0.00000 -0.00005 -0.00005 2.02761 R3 2.49314 0.00007 -0.00001 0.00009 0.00008 2.49321 R4 2.03317 -0.00001 0.00002 0.00000 0.00002 2.03319 R5 2.79153 -0.00019 -0.00006 -0.00055 -0.00061 2.79091 R6 2.49314 0.00007 -0.00001 0.00009 0.00008 2.49321 R7 2.03317 -0.00001 0.00002 0.00000 0.00002 2.03319 R8 2.02766 -0.00002 0.00000 -0.00006 -0.00005 2.02761 R9 2.02856 0.00001 0.00002 0.00003 0.00005 2.02860 A1 2.03518 0.00001 -0.00005 0.00005 0.00000 2.03518 A2 2.12577 0.00004 0.00001 0.00013 0.00013 2.12590 A3 2.12213 -0.00005 0.00004 -0.00019 -0.00015 2.12199 A4 2.08544 0.00001 -0.00005 0.00002 -0.00003 2.08542 A5 2.17812 0.00000 0.00003 -0.00016 -0.00014 2.17799 A6 2.01948 -0.00001 0.00002 0.00014 0.00016 2.01964 A7 2.17813 0.00000 0.00003 -0.00016 -0.00014 2.17799 A8 2.01948 -0.00001 0.00002 0.00014 0.00016 2.01964 A9 2.08544 0.00001 -0.00005 0.00002 -0.00003 2.08541 A10 2.12213 -0.00005 0.00004 -0.00019 -0.00015 2.12199 A11 2.12577 0.00004 0.00001 0.00013 0.00013 2.12590 A12 2.03518 0.00001 -0.00005 0.00005 0.00000 2.03518 D1 -3.08867 -0.00001 0.00021 -0.00062 -0.00041 -3.08909 D2 0.03424 -0.00002 0.00016 -0.00066 -0.00049 0.03375 D3 0.03681 -0.00004 0.00011 -0.00148 -0.00137 0.03544 D4 -3.12346 -0.00004 0.00007 -0.00151 -0.00145 -3.12491 D5 0.66259 0.00002 0.00043 0.00421 0.00464 0.66723 D6 -2.49705 0.00001 0.00039 0.00417 0.00456 -2.49249 D7 -2.49705 0.00001 0.00039 0.00418 0.00456 -2.49249 D8 0.62650 0.00001 0.00035 0.00414 0.00449 0.63098 D9 -3.12346 -0.00004 0.00007 -0.00152 -0.00145 -3.12491 D10 0.03424 -0.00002 0.00016 -0.00065 -0.00049 0.03375 D11 0.03681 -0.00004 0.00011 -0.00148 -0.00137 0.03544 D12 -3.08867 -0.00001 0.00021 -0.00062 -0.00041 -3.08908 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.006382 0.001800 NO RMS Displacement 0.002330 0.001200 NO Predicted change in Energy=-3.516930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527805 -0.485249 -0.123886 2 1 0 1.160211 -1.405726 -0.536171 3 1 0 2.581347 -0.433594 0.072683 4 6 0 0.729856 0.538557 0.112303 5 1 0 1.145575 1.460050 0.480575 6 6 0 -0.729852 0.538599 -0.112314 7 6 0 -1.527863 -0.485156 0.123887 8 1 0 -1.145517 1.460112 -0.480596 9 1 0 -2.581401 -0.433439 -0.072682 10 1 0 -1.160325 -1.405650 0.536184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073490 0.000000 3 H 1.072966 1.826299 0.000000 4 C 1.319351 2.094268 2.091570 0.000000 5 H 2.072597 3.040831 2.411162 1.075916 0.000000 6 C 2.478994 2.744520 3.455925 1.476888 2.172053 7 C 3.065697 2.916996 4.109852 2.478995 3.325406 8 H 3.325405 3.678654 4.216841 2.172053 2.484543 9 H 4.109852 3.893562 5.164794 3.455925 4.216841 10 H 2.916998 2.556332 3.893563 2.744522 3.678655 6 7 8 9 10 6 C 0.000000 7 C 1.319351 0.000000 8 H 1.075916 2.072597 0.000000 9 H 2.091570 1.072966 2.411161 0.000000 10 H 2.094268 1.073490 3.040831 1.826299 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.530045 -0.481278 -0.092663 2 1 0 1.170974 -1.401763 -0.512373 3 1 0 2.579351 -0.429593 0.125378 4 6 0 0.727409 0.542503 0.127188 5 1 0 1.135494 1.464006 0.503877 6 6 0 -0.727408 0.542502 -0.127188 7 6 0 -1.530045 -0.481278 0.092663 8 1 0 -1.135494 1.464005 -0.503877 9 1 0 -2.579352 -0.429591 -0.125378 10 1 0 -1.170976 -1.401763 0.512374 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0416437 5.6578362 4.6396438 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6345406462 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.05D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=1534419. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -154.055140253 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011791 -0.000027242 -0.000043700 2 1 -0.000007366 0.000008879 0.000014570 3 1 -0.000001680 0.000008068 0.000025023 4 6 0.000027956 0.000012432 -0.000016106 5 1 -0.000009820 -0.000002254 -0.000001898 6 6 -0.000028119 0.000012655 0.000016097 7 6 -0.000011752 -0.000027036 0.000043871 8 1 0.000009879 -0.000002294 0.000001867 9 1 0.000001696 0.000007958 -0.000025072 10 1 0.000007414 0.000008834 -0.000014651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043871 RMS 0.000018514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022164 RMS 0.000011371 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 6 7 8 9 DE= -2.56D-07 DEPred=-3.52D-07 R= 7.29D-01 Trust test= 7.29D-01 RLast= 9.62D-03 DXMaxT set to 4.49D-01 ITU= 0 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00319 0.02216 0.02288 0.02950 0.02951 Eigenvalues --- 0.03518 0.04309 0.14332 0.15826 0.15999 Eigenvalues --- 0.16000 0.16000 0.16472 0.21358 0.22000 Eigenvalues --- 0.33126 0.33296 0.33933 0.33942 0.34204 Eigenvalues --- 0.35196 0.39753 0.58359 0.60848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.53787195D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80967 0.20119 -0.02539 0.01452 Iteration 1 RMS(Cart)= 0.00050652 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02860 -0.00001 -0.00002 -0.00001 -0.00003 2.02857 R2 2.02761 0.00000 0.00001 -0.00001 0.00001 2.02762 R3 2.49321 0.00001 -0.00001 0.00004 0.00003 2.49324 R4 2.03319 -0.00001 -0.00001 -0.00002 -0.00002 2.03316 R5 2.79091 0.00002 0.00012 -0.00006 0.00007 2.79098 R6 2.49321 0.00001 -0.00001 0.00004 0.00003 2.49324 R7 2.03319 -0.00001 -0.00001 -0.00002 -0.00003 2.03316 R8 2.02761 0.00000 0.00001 -0.00001 0.00001 2.02762 R9 2.02860 -0.00001 -0.00002 -0.00001 -0.00003 2.02857 A1 2.03518 0.00002 0.00001 0.00009 0.00010 2.03528 A2 2.12590 0.00000 -0.00002 0.00003 0.00001 2.12592 A3 2.12199 -0.00001 0.00002 -0.00012 -0.00010 2.12188 A4 2.08542 0.00001 0.00000 0.00002 0.00003 2.08544 A5 2.17799 0.00001 0.00004 0.00004 0.00007 2.17806 A6 2.01964 -0.00001 -0.00004 -0.00006 -0.00009 2.01955 A7 2.17799 0.00001 0.00004 0.00003 0.00007 2.17806 A8 2.01964 -0.00001 -0.00004 -0.00006 -0.00009 2.01955 A9 2.08541 0.00001 0.00000 0.00003 0.00003 2.08544 A10 2.12199 -0.00001 0.00002 -0.00012 -0.00010 2.12188 A11 2.12590 0.00000 -0.00002 0.00003 0.00001 2.12592 A12 2.03518 0.00002 0.00001 0.00009 0.00010 2.03528 D1 -3.08909 -0.00001 -0.00011 -0.00018 -0.00028 -3.08937 D2 0.03375 -0.00001 -0.00005 0.00001 -0.00004 0.03371 D3 0.03544 0.00001 0.00018 0.00010 0.00028 0.03572 D4 -3.12491 0.00002 0.00024 0.00028 0.00052 -3.12438 D5 0.66723 -0.00001 -0.00127 0.00021 -0.00106 0.66617 D6 -2.49249 0.00000 -0.00122 0.00039 -0.00082 -2.49331 D7 -2.49249 0.00000 -0.00122 0.00039 -0.00082 -2.49331 D8 0.63098 0.00000 -0.00116 0.00057 -0.00059 0.63039 D9 -3.12491 0.00002 0.00024 0.00029 0.00053 -3.12438 D10 0.03375 -0.00001 -0.00005 0.00001 -0.00004 0.03371 D11 0.03544 0.00001 0.00018 0.00010 0.00028 0.03573 D12 -3.08908 -0.00001 -0.00011 -0.00018 -0.00029 -3.08937 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001285 0.001800 YES RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-3.490774D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.073 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3194 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4769 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3194 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0759 -DE/DX = 0.0 ! ! R8 R(7,9) 1.073 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6071 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8053 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.5808 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.4855 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7896 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7169 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.7896 -DE/DX = 0.0 ! ! A8 A(4,6,8) 115.7169 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.4855 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.5808 -DE/DX = 0.0 ! ! A11 A(6,7,10) 121.8054 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.6071 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -176.9916 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.9337 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 2.0307 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.044 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 38.2295 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -142.809 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -142.809 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 36.1526 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) -179.0441 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 1.9337 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 2.0307 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -176.9914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527805 -0.485249 -0.123886 2 1 0 1.160211 -1.405726 -0.536171 3 1 0 2.581347 -0.433594 0.072683 4 6 0 0.729856 0.538557 0.112303 5 1 0 1.145575 1.460050 0.480575 6 6 0 -0.729852 0.538599 -0.112314 7 6 0 -1.527863 -0.485156 0.123887 8 1 0 -1.145517 1.460112 -0.480596 9 1 0 -2.581401 -0.433439 -0.072682 10 1 0 -1.160325 -1.405650 0.536184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073490 0.000000 3 H 1.072966 1.826299 0.000000 4 C 1.319351 2.094268 2.091570 0.000000 5 H 2.072597 3.040831 2.411162 1.075916 0.000000 6 C 2.478994 2.744520 3.455925 1.476888 2.172053 7 C 3.065697 2.916996 4.109852 2.478995 3.325406 8 H 3.325405 3.678654 4.216841 2.172053 2.484543 9 H 4.109852 3.893562 5.164794 3.455925 4.216841 10 H 2.916998 2.556332 3.893563 2.744522 3.678655 6 7 8 9 10 6 C 0.000000 7 C 1.319351 0.000000 8 H 1.075916 2.072597 0.000000 9 H 2.091570 1.072966 2.411161 0.000000 10 H 2.094268 1.073490 3.040831 1.826299 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.530045 -0.481278 -0.092663 2 1 0 1.170974 -1.401763 -0.512373 3 1 0 2.579351 -0.429593 0.125378 4 6 0 0.727409 0.542503 0.127188 5 1 0 1.135494 1.464006 0.503877 6 6 0 -0.727408 0.542502 -0.127188 7 6 0 -1.530045 -0.481278 0.092663 8 1 0 -1.135494 1.464005 -0.503877 9 1 0 -2.579352 -0.429591 -0.125378 10 1 0 -1.170976 -1.401763 0.512374 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0416437 5.6578362 4.6396438 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17752 -11.17719 -11.16475 -11.16475 -1.09227 Alpha occ. eigenvalues -- -0.99938 -0.83681 -0.72885 -0.67338 -0.61041 Alpha occ. eigenvalues -- -0.59699 -0.52535 -0.48614 -0.42501 -0.33420 Alpha virt. eigenvalues -- 0.13841 0.24779 0.28835 0.30838 0.32972 Alpha virt. eigenvalues -- 0.35283 0.37525 0.40652 0.53435 0.56686 Alpha virt. eigenvalues -- 0.63072 0.85981 0.91165 0.96346 0.96963 Alpha virt. eigenvalues -- 1.03343 1.09706 1.10495 1.12010 1.12961 Alpha virt. eigenvalues -- 1.13606 1.30471 1.32843 1.36670 1.40180 Alpha virt. eigenvalues -- 1.40505 1.44314 1.61968 1.63289 1.72004 Alpha virt. eigenvalues -- 1.78395 2.03621 2.08915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197849 0.398362 0.393820 0.543500 -0.038846 -0.091016 2 H 0.398362 0.456177 -0.020518 -0.053925 0.002202 -0.001262 3 H 0.393820 -0.020518 0.462385 -0.050887 -0.001957 0.002750 4 C 0.543500 -0.053925 -0.050887 5.221708 0.397558 0.322524 5 H -0.038846 0.002202 -0.001957 0.397558 0.446351 -0.037911 6 C -0.091016 -0.001262 0.002750 0.322524 -0.037911 5.221708 7 C 0.000890 0.001900 -0.000018 -0.091015 0.001651 0.543500 8 H 0.001651 0.000094 -0.000040 -0.037911 0.000051 0.397558 9 H -0.000018 -0.000023 0.000001 0.002750 -0.000040 -0.050887 10 H 0.001900 0.001196 -0.000023 -0.001262 0.000094 -0.053925 7 8 9 10 1 C 0.000890 0.001651 -0.000018 0.001900 2 H 0.001900 0.000094 -0.000023 0.001196 3 H -0.000018 -0.000040 0.000001 -0.000023 4 C -0.091015 -0.037911 0.002750 -0.001262 5 H 0.001651 0.000051 -0.000040 0.000094 6 C 0.543500 0.397558 -0.050887 -0.053925 7 C 5.197849 -0.038847 0.393820 0.398362 8 H -0.038847 0.446352 -0.001957 0.002202 9 H 0.393820 -0.001957 0.462385 -0.020518 10 H 0.398362 0.002202 -0.020518 0.456177 Mulliken charges: 1 1 C -0.408091 2 H 0.215796 3 H 0.214488 4 C -0.253040 5 H 0.230847 6 C -0.253040 7 C -0.408091 8 H 0.230847 9 H 0.214488 10 H 0.215796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022193 4 C -0.022193 6 C -0.022193 7 C 0.022193 Electronic spatial extent (au): = 303.2104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0664 Z= 0.0000 Tot= 0.0664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2701 YY= -23.1884 ZZ= -28.3762 XY= 0.0000 XZ= 0.8898 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6748 YY= 1.7565 ZZ= -3.4313 XY= 0.0000 XZ= 0.8898 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6141 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.1904 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0128 YYZ= 0.0000 XYZ= 2.4158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.5177 YYYY= -86.5169 ZZZZ= -36.3538 XXXY= 0.0000 XXXZ= 6.9496 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.7524 ZZZY= 0.0000 XXYY= -61.4027 XXZZ= -58.9812 YYZZ= -21.0177 XXYZ= 0.0000 YYXZ= 0.5819 ZZXY= 0.0000 N-N= 1.056345406462D+02 E-N=-5.691286159605D+02 KE= 1.537352619350D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RHF|3-21G|C4H6|FV611|13-Mar-2014|0 ||# opt freq hf/3-21g geom=connectivity||Cis-butadiene - Optimisation - HF||0,1|C,1.5278053514,-0.4852485295,-0.1238864105|H,1.1602111822,-1 .4057255481,-0.5361706618|H,2.5813466287,-0.4335942864,0.0726827452|C, 0.7298557697,0.538557058,0.1123029336|H,1.1455750115,1.4600496742,0.48 05751678|C,-0.7298518024,0.5385987194,-0.1123137311|C,-1.5278630044,-0 .4851562128,0.123887365|H,-1.1455167153,1.4601118648,-0.4805962141|H,- 2.5814012419,-0.4334394129,-0.0726817567|H,-1.1603251795,-1.4056503267 ,0.5361835626||Version=EM64W-G09RevD.01|State=1-A|HF=-154.0551403|RMSD =5.666e-009|RMSF=1.851e-005|Dipole=0.0000008,0.0261149,0.0000008|Quadr upole=1.2706136,1.305917,-2.5765306,0.0000031,0.5835158,-0.0000407|PG= C01 [X(C4H6)]||@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 18:09:28 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_HF_optfreq.chk" --------------------------------- Cis-butadiene - Optimisation - HF --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5278053514,-0.4852485295,-0.1238864105 H,0,1.1602111822,-1.4057255481,-0.5361706618 H,0,2.5813466287,-0.4335942864,0.0726827452 C,0,0.7298557697,0.538557058,0.1123029336 H,0,1.1455750115,1.4600496742,0.4805751678 C,0,-0.7298518024,0.5385987194,-0.1123137311 C,0,-1.5278630044,-0.4851562128,0.123887365 H,0,-1.1455167153,1.4601118648,-0.4805962141 H,0,-2.5814012419,-0.4334394129,-0.0726817567 H,0,-1.1603251795,-1.4056503267,0.5361835626 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.073 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3194 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4769 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3194 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0759 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.073 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0735 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.6071 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8053 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.5808 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.4855 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.7896 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.7169 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 124.7896 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 115.7169 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.4855 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 121.5808 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 121.8054 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 116.6071 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -176.9916 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 1.9337 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 2.0307 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.044 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 38.2295 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -142.809 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -142.809 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 36.1526 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,9) -179.0441 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) 1.9337 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 2.0307 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -176.9914 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527805 -0.485249 -0.123886 2 1 0 1.160211 -1.405726 -0.536171 3 1 0 2.581347 -0.433594 0.072683 4 6 0 0.729856 0.538557 0.112303 5 1 0 1.145575 1.460050 0.480575 6 6 0 -0.729852 0.538599 -0.112314 7 6 0 -1.527863 -0.485156 0.123887 8 1 0 -1.145517 1.460112 -0.480596 9 1 0 -2.581401 -0.433439 -0.072682 10 1 0 -1.160325 -1.405650 0.536184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073490 0.000000 3 H 1.072966 1.826299 0.000000 4 C 1.319351 2.094268 2.091570 0.000000 5 H 2.072597 3.040831 2.411162 1.075916 0.000000 6 C 2.478994 2.744520 3.455925 1.476888 2.172053 7 C 3.065697 2.916996 4.109852 2.478995 3.325406 8 H 3.325405 3.678654 4.216841 2.172053 2.484543 9 H 4.109852 3.893562 5.164794 3.455925 4.216841 10 H 2.916998 2.556332 3.893563 2.744522 3.678655 6 7 8 9 10 6 C 0.000000 7 C 1.319351 0.000000 8 H 1.075916 2.072597 0.000000 9 H 2.091570 1.072966 2.411161 0.000000 10 H 2.094268 1.073490 3.040831 1.826299 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.530045 -0.481278 -0.092663 2 1 0 1.170974 -1.401763 -0.512373 3 1 0 2.579351 -0.429593 0.125378 4 6 0 0.727409 0.542503 0.127188 5 1 0 1.135494 1.464006 0.503877 6 6 0 -0.727408 0.542502 -0.127188 7 6 0 -1.530045 -0.481278 0.092663 8 1 0 -1.135494 1.464005 -0.503877 9 1 0 -2.579352 -0.429591 -0.125378 10 1 0 -1.170976 -1.401763 0.512374 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0416437 5.6578362 4.6396438 Standard basis: 3-21G (6D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 48 symmetry adapted basis functions of A symmetry. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.6345406462 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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. One-electron integrals computed using PRISM. NBasis= 48 RedAO= T EigKep= 8.05D-03 NBF= 48 NBsUse= 48 1.00D-06 EigRej= -1.00D+00 NBFU= 48 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Thursday\cisbutadiene_HF_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1534419. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -154.055140253 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 48 NBasis= 48 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 48 NOA= 15 NOB= 15 NVA= 33 NVB= 33 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=1514002. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.65D-14 3.33D-08 XBig12= 1.50D+01 2.89D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.65D-14 3.33D-08 XBig12= 1.13D+00 3.31D-01. 3 vectors produced by pass 2 Test12= 1.65D-14 3.33D-08 XBig12= 1.22D-01 1.38D-01. 3 vectors produced by pass 3 Test12= 1.65D-14 3.33D-08 XBig12= 2.78D-03 1.54D-02. 3 vectors produced by pass 4 Test12= 1.65D-14 3.33D-08 XBig12= 5.67D-05 2.07D-03. 3 vectors produced by pass 5 Test12= 1.65D-14 3.33D-08 XBig12= 3.52D-06 4.82D-04. 3 vectors produced by pass 6 Test12= 1.65D-14 3.33D-08 XBig12= 1.27D-07 1.40D-04. 3 vectors produced by pass 7 Test12= 1.65D-14 3.33D-08 XBig12= 4.13D-09 2.24D-05. 3 vectors produced by pass 8 Test12= 1.65D-14 3.33D-08 XBig12= 4.94D-11 1.72D-06. 1 vectors produced by pass 9 Test12= 1.65D-14 3.33D-08 XBig12= 4.57D-13 1.90D-07. InvSVY: IOpt=1 It= 1 EMax= 6.17D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 1176 ScalPx= 1.56D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1514232. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. Will reuse 3 saved solutions. 27 vectors produced by pass 0 Test12= 1.50D-15 3.03D-09 XBig12= 4.14D-02 6.15D-02. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.50D-15 3.03D-09 XBig12= 1.25D-03 1.15D-02. 27 vectors produced by pass 2 Test12= 1.50D-15 3.03D-09 XBig12= 1.50D-05 8.20D-04. 27 vectors produced by pass 3 Test12= 1.50D-15 3.03D-09 XBig12= 8.77D-08 6.17D-05. 27 vectors produced by pass 4 Test12= 1.50D-15 3.03D-09 XBig12= 5.00D-10 4.63D-06. 27 vectors produced by pass 5 Test12= 1.50D-15 3.03D-09 XBig12= 2.44D-12 2.81D-07. 12 vectors produced by pass 6 Test12= 1.50D-15 3.03D-09 XBig12= 8.05D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.33D-15 Solved reduced A of dimension 174 with 27 vectors. Isotropic polarizability for W= 0.000000 36.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17752 -11.17719 -11.16475 -11.16475 -1.09227 Alpha occ. eigenvalues -- -0.99938 -0.83681 -0.72885 -0.67338 -0.61041 Alpha occ. eigenvalues -- -0.59699 -0.52535 -0.48614 -0.42501 -0.33420 Alpha virt. eigenvalues -- 0.13841 0.24779 0.28835 0.30838 0.32972 Alpha virt. eigenvalues -- 0.35283 0.37525 0.40652 0.53435 0.56686 Alpha virt. eigenvalues -- 0.63072 0.85981 0.91165 0.96346 0.96963 Alpha virt. eigenvalues -- 1.03343 1.09706 1.10495 1.12010 1.12961 Alpha virt. eigenvalues -- 1.13606 1.30471 1.32843 1.36670 1.40180 Alpha virt. eigenvalues -- 1.40505 1.44314 1.61968 1.63289 1.72004 Alpha virt. eigenvalues -- 1.78395 2.03621 2.08915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197849 0.398362 0.393820 0.543500 -0.038846 -0.091016 2 H 0.398362 0.456177 -0.020518 -0.053925 0.002202 -0.001262 3 H 0.393820 -0.020518 0.462385 -0.050887 -0.001957 0.002750 4 C 0.543500 -0.053925 -0.050887 5.221708 0.397558 0.322524 5 H -0.038846 0.002202 -0.001957 0.397558 0.446351 -0.037911 6 C -0.091016 -0.001262 0.002750 0.322524 -0.037911 5.221708 7 C 0.000890 0.001900 -0.000018 -0.091015 0.001651 0.543500 8 H 0.001651 0.000094 -0.000040 -0.037911 0.000051 0.397558 9 H -0.000018 -0.000023 0.000001 0.002750 -0.000040 -0.050887 10 H 0.001900 0.001196 -0.000023 -0.001262 0.000094 -0.053925 7 8 9 10 1 C 0.000890 0.001651 -0.000018 0.001900 2 H 0.001900 0.000094 -0.000023 0.001196 3 H -0.000018 -0.000040 0.000001 -0.000023 4 C -0.091015 -0.037911 0.002750 -0.001262 5 H 0.001651 0.000051 -0.000040 0.000094 6 C 0.543500 0.397558 -0.050887 -0.053925 7 C 5.197849 -0.038847 0.393820 0.398362 8 H -0.038847 0.446352 -0.001957 0.002202 9 H 0.393820 -0.001957 0.462385 -0.020518 10 H 0.398362 0.002202 -0.020518 0.456177 Mulliken charges: 1 1 C -0.408091 2 H 0.215796 3 H 0.214488 4 C -0.253040 5 H 0.230847 6 C -0.253040 7 C -0.408091 8 H 0.230847 9 H 0.214488 10 H 0.215796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022193 4 C -0.022193 6 C -0.022193 7 C 0.022193 APT charges: 1 1 C -0.134401 2 H 0.047253 3 H 0.038249 4 C 0.026602 5 H 0.022297 6 C 0.026603 7 C -0.134401 8 H 0.022296 9 H 0.038249 10 H 0.047253 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048899 4 C 0.048899 6 C 0.048899 7 C -0.048899 Electronic spatial extent (au): = 303.2104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0664 Z= 0.0000 Tot= 0.0664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2701 YY= -23.1884 ZZ= -28.3762 XY= 0.0000 XZ= 0.8898 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6748 YY= 1.7565 ZZ= -3.4313 XY= 0.0000 XZ= 0.8898 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6141 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.1904 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0128 YYZ= 0.0000 XYZ= 2.4158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.5177 YYYY= -86.5169 ZZZZ= -36.3538 XXXY= 0.0000 XXXZ= 6.9496 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.7524 ZZZY= 0.0000 XXYY= -61.4027 XXZZ= -58.9812 YYZZ= -21.0177 XXYZ= 0.0000 YYXZ= 0.5819 ZZXY= 0.0000 N-N= 1.056345406462D+02 E-N=-5.691286161192D+02 KE= 1.537352619916D+02 Exact polarizability: 54.062 0.000 41.799 0.082 0.000 14.995 Approx polarizability: 41.009 0.000 38.677 0.255 0.000 13.229 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9717 -1.8506 -0.0007 -0.0007 -0.0006 1.7898 Low frequencies --- 170.9125 310.8194 518.0288 Diagonal vibrational polarizability: 0.8458574 0.8261620 4.8498700 Diagonal vibrational hyperpolarizability: 0.0002422 -17.6987551 0.0002078 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 170.9125 310.8194 518.0288 Red. masses -- 1.6148 2.3726 1.3503 Frc consts -- 0.0278 0.1351 0.2135 IR Inten -- 0.0610 0.0183 16.5953 Raman Activ -- 10.7743 11.5384 3.6888 Depolar (P) -- 0.7477 0.5899 0.7500 Depolar (U) -- 0.8557 0.7421 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.08 0.22 0.06 0.01 0.04 -0.02 0.04 2 1 -0.11 -0.17 0.42 0.43 -0.09 0.16 0.27 0.03 -0.26 3 1 -0.01 0.00 -0.09 0.22 0.36 -0.07 -0.05 0.00 0.48 4 6 0.02 0.05 -0.12 0.01 -0.09 -0.05 -0.05 -0.06 -0.08 5 1 0.12 0.14 -0.46 -0.07 0.01 -0.17 -0.12 -0.17 0.26 6 6 -0.02 0.05 0.12 -0.01 -0.09 0.05 -0.05 0.06 -0.08 7 6 0.04 -0.05 -0.08 -0.22 0.06 -0.01 0.04 0.02 0.04 8 1 -0.12 0.14 0.46 0.07 0.01 0.17 -0.12 0.17 0.26 9 1 0.01 0.00 0.09 -0.22 0.36 0.07 -0.05 0.00 0.48 10 1 0.11 -0.17 -0.42 -0.43 -0.09 -0.16 0.27 -0.03 -0.26 4 5 6 A A A Frequencies -- 701.0334 844.5008 927.2185 Red. masses -- 1.7448 1.6244 2.4807 Frc consts -- 0.5052 0.6825 1.2566 IR Inten -- 9.0332 7.0123 0.0837 Raman Activ -- 0.3321 24.8837 2.7850 Depolar (P) -- 0.7500 0.7091 0.3682 Depolar (U) -- 0.8571 0.8298 0.5382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.02 -0.04 0.03 0.00 0.13 -0.04 0.01 2 1 -0.31 0.24 -0.20 -0.15 -0.06 0.28 -0.27 0.07 0.09 3 1 -0.09 -0.39 0.26 0.06 0.18 -0.55 0.21 -0.44 -0.25 4 6 0.09 0.14 -0.04 -0.06 -0.04 0.14 0.19 0.07 0.08 5 1 -0.05 0.11 0.18 -0.10 0.08 -0.11 0.19 0.07 0.09 6 6 0.09 -0.14 -0.04 0.06 -0.04 -0.14 -0.19 0.07 -0.08 7 6 -0.05 -0.04 0.02 0.04 0.03 0.00 -0.13 -0.04 -0.01 8 1 -0.05 -0.11 0.18 0.10 0.08 0.11 -0.19 0.07 -0.09 9 1 -0.09 0.39 0.26 -0.06 0.18 0.55 -0.21 -0.44 0.25 10 1 -0.31 -0.24 -0.20 0.15 -0.06 -0.28 0.27 0.07 -0.09 7 8 9 A A A Frequencies -- 1109.6517 1118.2878 1152.7418 Red. masses -- 1.1820 1.2507 1.2609 Frc consts -- 0.8575 0.9216 0.9872 IR Inten -- 13.6852 143.9886 0.0581 Raman Activ -- 3.9479 0.8521 17.0218 Depolar (P) -- 0.4551 0.7500 0.5906 Depolar (U) -- 0.6255 0.8571 0.7426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.08 -0.02 -0.03 0.10 -0.04 -0.04 0.05 2 1 -0.07 -0.22 0.53 0.09 0.21 -0.53 0.17 -0.09 -0.01 3 1 -0.06 -0.04 0.23 0.06 0.10 -0.32 0.03 0.30 -0.33 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.04 -0.05 5 1 -0.03 -0.11 0.30 0.03 0.06 -0.19 0.14 -0.20 0.44 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.04 0.05 7 6 0.00 0.03 0.08 -0.02 0.03 0.10 0.04 -0.04 -0.05 8 1 0.03 -0.11 -0.30 0.03 -0.06 -0.19 -0.14 -0.20 -0.44 9 1 0.06 -0.04 -0.23 0.06 -0.10 -0.32 -0.03 0.30 0.33 10 1 0.07 -0.22 -0.53 0.09 -0.21 -0.53 -0.17 -0.09 0.01 10 11 12 A A A Frequencies -- 1161.9083 1194.3584 1240.5205 Red. masses -- 1.1694 1.4279 1.5470 Frc consts -- 0.9301 1.2001 1.4027 IR Inten -- 6.5831 0.2586 9.0665 Raman Activ -- 1.6996 6.8087 6.0772 Depolar (P) -- 0.7500 0.4208 0.7500 Depolar (U) -- 0.8571 0.5923 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 -0.03 -0.03 -0.05 -0.12 -0.01 -0.01 2 1 0.08 0.03 -0.15 0.30 -0.17 -0.02 0.29 -0.16 -0.01 3 1 -0.09 -0.07 0.39 -0.09 0.22 0.19 -0.16 0.46 0.10 4 6 -0.01 -0.01 0.07 0.05 0.03 0.10 0.08 0.07 -0.01 5 1 0.15 0.15 -0.51 0.45 0.00 -0.24 0.31 -0.09 0.13 6 6 -0.01 0.01 0.07 -0.05 0.03 -0.10 0.08 -0.07 -0.01 7 6 -0.01 -0.01 -0.05 0.03 -0.03 0.05 -0.12 0.01 -0.01 8 1 0.15 -0.15 -0.51 -0.45 0.00 0.24 0.31 0.09 0.13 9 1 -0.09 0.07 0.39 0.09 0.22 -0.19 -0.16 -0.46 0.10 10 1 0.08 -0.03 -0.15 -0.30 -0.17 0.02 0.29 0.16 -0.01 13 14 15 A A A Frequencies -- 1452.5516 1487.3259 1603.1108 Red. masses -- 1.3161 1.2830 1.1674 Frc consts -- 1.6361 1.6723 1.7676 IR Inten -- 0.6569 0.1376 1.4745 Raman Activ -- 23.0960 18.7142 10.4889 Depolar (P) -- 0.7500 0.1770 0.7500 Depolar (U) -- 0.8571 0.3008 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.03 -0.01 -0.08 -0.03 0.00 -0.02 -0.01 2 1 -0.29 0.21 0.02 0.28 -0.20 -0.02 -0.40 0.15 -0.02 3 1 0.00 0.04 0.01 -0.01 -0.01 -0.01 -0.06 0.45 0.14 4 6 -0.02 -0.06 -0.03 0.03 0.07 0.02 0.06 -0.06 0.00 5 1 0.51 -0.31 -0.01 -0.52 0.32 0.02 -0.27 0.09 -0.03 6 6 -0.02 0.06 -0.03 -0.03 0.07 -0.02 0.06 0.06 0.00 7 6 0.00 -0.09 0.03 0.01 -0.08 0.03 0.00 0.02 -0.01 8 1 0.51 0.31 -0.01 0.52 0.32 -0.02 -0.27 -0.09 -0.03 9 1 0.00 -0.04 0.01 0.01 -0.01 0.01 -0.06 -0.45 0.14 10 1 -0.29 -0.21 0.02 -0.28 -0.20 0.02 -0.40 -0.15 -0.02 16 17 18 A A A Frequencies -- 1620.1307 1830.1235 1849.9807 Red. masses -- 1.2524 4.3947 3.4462 Frc consts -- 1.9368 8.6725 6.9490 IR Inten -- 10.2028 1.4399 2.7062 Raman Activ -- 29.0780 105.3083 4.0419 Depolar (P) -- 0.2640 0.2112 0.7500 Depolar (U) -- 0.4178 0.3487 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.17 -0.19 -0.04 -0.14 0.17 0.03 2 1 -0.39 0.15 -0.02 -0.43 0.00 -0.03 0.35 0.00 0.08 3 1 -0.08 0.49 0.18 0.15 0.30 0.11 -0.11 -0.29 -0.15 4 6 0.10 -0.04 0.00 -0.24 0.17 0.03 0.15 -0.19 -0.02 5 1 -0.16 0.08 -0.01 0.18 0.00 0.07 -0.37 0.03 -0.08 6 6 -0.10 -0.04 0.00 0.24 0.17 -0.03 0.15 0.19 -0.02 7 6 0.01 -0.02 0.01 -0.17 -0.19 0.04 -0.14 -0.17 0.03 8 1 0.16 0.08 0.01 -0.18 0.00 -0.07 -0.37 -0.03 -0.08 9 1 0.08 0.49 -0.18 -0.15 0.30 -0.11 -0.11 0.29 -0.15 10 1 0.39 0.15 0.02 0.43 0.00 0.03 0.35 0.00 0.08 19 20 21 A A A Frequencies -- 3307.7260 3315.6935 3322.0107 Red. masses -- 1.0781 1.0641 1.0734 Frc consts -- 6.9500 6.8928 6.9794 IR Inten -- 5.3775 19.5915 12.5770 Raman Activ -- 45.5850 46.0081 37.7404 Depolar (P) -- 0.7500 0.4898 0.7500 Depolar (U) -- 0.8571 0.6576 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.03 -0.03 0.00 -0.02 0.04 0.01 2 1 0.05 0.13 0.06 0.13 0.31 0.14 -0.17 -0.43 -0.20 3 1 -0.25 -0.02 -0.05 -0.43 -0.03 -0.09 0.40 0.03 0.08 4 6 -0.02 -0.05 -0.02 -0.02 -0.03 -0.01 0.00 -0.03 -0.01 5 1 0.24 0.55 0.22 0.16 0.36 0.15 0.10 0.24 0.10 6 6 -0.02 0.05 -0.02 0.02 -0.03 0.01 0.00 0.03 -0.01 7 6 0.02 0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.04 0.01 8 1 0.24 -0.55 0.22 -0.16 0.36 -0.15 0.10 -0.24 0.10 9 1 -0.25 0.02 -0.05 0.43 -0.03 0.09 0.40 -0.03 0.08 10 1 0.05 -0.13 0.06 -0.13 0.31 -0.14 -0.17 0.43 -0.20 22 23 24 A A A Frequencies -- 3331.6435 3395.7325 3398.9206 Red. masses -- 1.0884 1.1146 1.1148 Frc consts -- 7.1181 7.5724 7.5881 IR Inten -- 3.7159 25.5256 7.5799 Raman Activ -- 218.0454 7.4844 119.6829 Depolar (P) -- 0.0959 0.7500 0.5763 Depolar (U) -- 0.1751 0.8571 0.7312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.06 -0.03 -0.02 -0.05 -0.03 -0.02 2 1 -0.13 -0.32 -0.15 0.15 0.40 0.18 0.15 0.41 0.19 3 1 0.22 0.01 0.05 0.51 0.02 0.10 0.50 0.02 0.10 4 6 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.21 0.47 0.19 0.04 0.09 0.03 0.04 0.10 0.04 6 6 0.01 -0.04 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 0.01 0.03 -0.01 -0.06 0.03 -0.02 0.05 -0.03 0.02 8 1 -0.21 0.47 -0.19 0.04 -0.09 0.03 -0.04 0.10 -0.04 9 1 -0.22 0.01 -0.05 0.51 -0.02 0.10 -0.50 0.02 -0.10 10 1 0.13 -0.32 0.15 0.15 -0.40 0.18 -0.15 0.41 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 81.87870 318.98082 388.98270 X 0.99998 0.00000 0.00682 Y 0.00000 1.00000 0.00000 Z -0.00682 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.05783 0.27153 0.22267 Rotational constants (GHZ): 22.04164 5.65784 4.63964 Zero-point vibrational energy 241435.9 (Joules/Mol) 57.70457 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.90 447.20 745.33 1008.63 1215.05 (Kelvin) 1334.06 1596.54 1608.96 1658.54 1671.72 1718.41 1784.83 2089.90 2139.93 2306.52 2331.00 2633.14 2661.71 4759.07 4770.54 4779.63 4793.49 4885.70 4890.28 Zero-point correction= 0.091958 (Hartree/Particle) Thermal correction to Energy= 0.096382 Thermal correction to Enthalpy= 0.097326 Thermal correction to Gibbs Free Energy= 0.065463 Sum of electronic and zero-point Energies= -153.963182 Sum of electronic and thermal Energies= -153.958759 Sum of electronic and thermal Enthalpies= -153.957814 Sum of electronic and thermal Free Energies= -153.989677 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.480 14.280 67.060 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.834 Vibrational 58.703 8.318 5.343 Vibration 1 0.626 1.878 2.425 Vibration 2 0.700 1.653 1.358 Vibration 3 0.873 1.210 0.615 Q Log10(Q) Ln(Q) Total Bot 0.774417D-30 -30.111025 -69.333198 Total V=0 0.153697D+13 12.186665 28.060834 Vib (Bot) 0.137431D-41 -41.861917 -96.390625 Vib (Bot) 1 0.117877D+01 0.071428 0.164468 Vib (Bot) 2 0.608080D+00 -0.216040 -0.497449 Vib (Bot) 3 0.312155D+00 -0.505629 -1.164254 Vib (V=0) 0.272756D+01 0.435774 1.003407 Vib (V=0) 1 0.178043D+01 0.250524 0.576852 Vib (V=0) 2 0.128725D+01 0.109663 0.252507 Vib (V=0) 3 0.108944D+01 0.037204 0.085665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.360811D+05 4.557279 10.493523 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011793 -0.000027242 -0.000043703 2 1 -0.000007367 0.000008879 0.000014570 3 1 -0.000001680 0.000008069 0.000025022 4 6 0.000027956 0.000012431 -0.000016103 5 1 -0.000009820 -0.000002254 -0.000001898 6 6 -0.000028119 0.000012654 0.000016094 7 6 -0.000011754 -0.000027037 0.000043873 8 1 0.000009880 -0.000002293 0.000001867 9 1 0.000001696 0.000007959 -0.000025071 10 1 0.000007415 0.000008834 -0.000014652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043873 RMS 0.000018515 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022163 RMS 0.000011372 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00401 0.02977 0.03212 0.03638 0.03793 Eigenvalues --- 0.05313 0.05396 0.12630 0.12779 0.13492 Eigenvalues --- 0.13977 0.15930 0.16076 0.19877 0.21063 Eigenvalues --- 0.36168 0.39089 0.39172 0.39814 0.39924 Eigenvalues --- 0.40111 0.40198 0.72677 0.73334 Angle between quadratic step and forces= 62.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060235 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02860 -0.00001 0.00000 -0.00003 -0.00003 2.02857 R2 2.02761 0.00000 0.00000 0.00001 0.00001 2.02762 R3 2.49321 0.00001 0.00000 0.00002 0.00002 2.49323 R4 2.03319 -0.00001 0.00000 -0.00002 -0.00002 2.03317 R5 2.79091 0.00002 0.00000 0.00006 0.00006 2.79097 R6 2.49321 0.00001 0.00000 0.00002 0.00002 2.49323 R7 2.03319 -0.00001 0.00000 -0.00002 -0.00002 2.03317 R8 2.02761 0.00000 0.00000 0.00001 0.00001 2.02762 R9 2.02860 -0.00001 0.00000 -0.00003 -0.00003 2.02857 A1 2.03518 0.00002 0.00000 0.00013 0.00013 2.03531 A2 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A3 2.12199 -0.00001 0.00000 -0.00012 -0.00012 2.12186 A4 2.08542 0.00001 0.00000 0.00002 0.00002 2.08543 A5 2.17799 0.00001 0.00000 0.00008 0.00008 2.17807 A6 2.01964 -0.00001 0.00000 -0.00010 -0.00010 2.01955 A7 2.17799 0.00001 0.00000 0.00008 0.00008 2.17807 A8 2.01964 -0.00001 0.00000 -0.00009 -0.00009 2.01955 A9 2.08541 0.00001 0.00000 0.00002 0.00002 2.08543 A10 2.12199 -0.00001 0.00000 -0.00012 -0.00012 2.12186 A11 2.12590 0.00000 0.00000 0.00000 0.00000 2.12590 A12 2.03518 0.00002 0.00000 0.00013 0.00013 2.03531 D1 -3.08909 -0.00001 0.00000 -0.00022 -0.00022 -3.08931 D2 0.03375 -0.00001 0.00000 -0.00004 -0.00004 0.03370 D3 0.03544 0.00001 0.00000 0.00026 0.00026 0.03570 D4 -3.12491 0.00002 0.00000 0.00044 0.00044 -3.12447 D5 0.66723 -0.00001 0.00000 -0.00121 -0.00121 0.66602 D6 -2.49249 0.00000 0.00000 -0.00104 -0.00104 -2.49353 D7 -2.49249 0.00000 0.00000 -0.00104 -0.00104 -2.49353 D8 0.63098 0.00000 0.00000 -0.00086 -0.00086 0.63012 D9 -3.12491 0.00002 0.00000 0.00044 0.00044 -3.12447 D10 0.03375 -0.00001 0.00000 -0.00005 -0.00005 0.03370 D11 0.03544 0.00001 0.00000 0.00026 0.00026 0.03570 D12 -3.08908 -0.00001 0.00000 -0.00023 -0.00023 -3.08931 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001554 0.001800 YES RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-3.369280D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.073 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3194 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4769 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3194 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0759 -DE/DX = 0.0 ! ! R8 R(7,9) 1.073 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6071 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8053 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.5808 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.4855 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7896 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7169 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.7896 -DE/DX = 0.0 ! ! A8 A(4,6,8) 115.7169 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.4855 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.5808 -DE/DX = 0.0 ! ! A11 A(6,7,10) 121.8054 -DE/DX = 0.0 ! ! A12 A(9,7,10) 116.6071 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -176.9916 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.9337 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 2.0307 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.044 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 38.2295 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -142.809 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -142.809 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 36.1526 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) -179.0441 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 1.9337 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 2.0307 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -176.9914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RHF|3-21G|C4H6|FV611|13-Mar-2014|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cis- butadiene - Optimisation - HF||0,1|C,1.5278053514,-0.4852485295,-0.123 8864105|H,1.1602111822,-1.4057255481,-0.5361706618|H,2.5813466287,-0.4 335942864,0.0726827452|C,0.7298557697,0.538557058,0.1123029336|H,1.145 5750115,1.4600496742,0.4805751678|C,-0.7298518024,0.5385987194,-0.1123 137311|C,-1.5278630044,-0.4851562128,0.123887365|H,-1.1455167153,1.460 1118648,-0.4805962141|H,-2.5814012419,-0.4334394129,-0.0726817567|H,-1 .1603251795,-1.4056503267,0.5361835626||Version=EM64W-G09RevD.01|State =1-A|HF=-154.0551403|RMSD=1.231e-009|RMSF=1.851e-005|ZeroPoint=0.09195 81|Thermal=0.0963817|Dipole=0.0000008,0.0261149,0.0000008|DipoleDeriv= 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 18:09:32 2014.