Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9264. 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 18-Jan-2016 ****************************************** %chk=H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_gauche. chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.63384 1.13792 0.57698 H -5.35221 0.80507 1.55412 H -4.90404 1.5801 -0.06859 C -6.91488 0.99946 0.15705 H -7.19652 1.33231 -0.82008 C -7.96525 0.36306 1.08619 H -7.70944 0.56557 2.10524 H -8.92857 0.77631 0.87139 C -7.99734 -1.15958 0.85783 H -7.03402 -1.57283 1.07264 H -8.72715 -1.60175 1.50341 C -8.36552 -1.45104 -0.60883 H -7.59551 -1.53696 -1.3468 C -9.66476 -1.59871 -0.96482 H -9.92057 -1.80122 -1.98386 H -10.43477 -1.5128 -0.22684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.633844 1.137922 0.576984 2 1 0 -5.352206 0.805070 1.554118 3 1 0 -4.904039 1.580096 -0.068590 4 6 0 -6.914878 0.999459 0.157050 5 1 0 -7.196516 1.332309 -0.820084 6 6 0 -7.965252 0.363058 1.086194 7 1 0 -7.709442 0.565567 2.105239 8 1 0 -8.928570 0.776310 0.871391 9 6 0 -7.997342 -1.159579 0.857833 10 1 0 -7.034024 -1.572831 1.072637 11 1 0 -8.727147 -1.601753 1.503408 12 6 0 -8.365517 -1.451040 -0.608829 13 1 0 -7.595507 -1.536956 -1.346802 14 6 0 -9.664760 -1.598710 -0.964818 15 1 0 -9.920570 -1.801218 -1.983862 16 1 0 -10.434769 -1.512795 -0.226845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432625 3.691218 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367700 4.234691 2.514809 3.109057 10 H 3.091012 2.952075 3.972428 2.732978 3.471114 11 H 4.234691 4.145552 5.216465 3.444314 4.043534 12 C 3.946000 4.341476 4.632654 2.948875 3.026256 13 H 3.834586 4.351186 4.312058 3.026256 2.944369 14 C 5.110244 5.542682 5.794178 3.946000 3.834586 15 H 5.794178 6.338769 6.345639 4.632653 4.312057 16 H 5.542683 5.863171 6.338770 4.341477 4.351188 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 3.109057 4.043534 3.471114 2.272510 2.483995 14 C 3.308098 4.234691 3.091012 2.509019 3.327561 15 H 4.234690 5.216464 3.972427 3.490808 4.210285 16 H 3.367701 4.145553 2.952077 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 3.691219 2.105120 2.425200 1.070000 0.000000 16 H 2.432624 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.541202 -0.415471 0.266353 2 1 0 2.829187 0.484678 0.768046 3 1 0 3.154462 -1.289122 0.340813 4 6 0 1.399734 -0.449032 -0.463369 5 1 0 1.111748 -1.349181 -0.965061 6 6 0 0.517097 0.808373 -0.570536 7 1 0 1.130358 1.682025 -0.496076 8 1 0 0.009138 0.808373 -1.512278 9 6 0 -0.517097 0.808373 0.570535 10 1 0 -0.009138 0.808374 1.512277 11 1 0 -1.130358 1.682025 0.496075 12 6 0 -1.399734 -0.449031 0.463369 13 1 0 -1.111748 -1.349181 0.965062 14 6 0 -2.541202 -0.415471 -0.266352 15 1 0 -3.154462 -1.289123 -0.340814 16 1 0 -2.829188 0.484679 -0.768044 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1248798 1.8528590 1.7493311 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2057066149 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4723265. 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) = -231.682482826 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -11.17647 -11.17629 -11.16488 -11.16471 -11.15955 Alpha occ. eigenvalues -- -11.15954 -1.09577 -1.03697 -0.96762 -0.86315 Alpha occ. eigenvalues -- -0.77419 -0.73697 -0.66542 -0.62912 -0.60754 Alpha occ. eigenvalues -- -0.56381 -0.54808 -0.54529 -0.50594 -0.47425 Alpha occ. eigenvalues -- -0.46346 -0.36030 -0.34450 Alpha virt. eigenvalues -- 0.17113 0.18823 0.27925 0.30531 0.30532 Alpha virt. eigenvalues -- 0.31342 0.34587 0.35414 0.37011 0.37081 Alpha virt. eigenvalues -- 0.38472 0.39187 0.45963 0.48691 0.50541 Alpha virt. eigenvalues -- 0.56628 0.57803 0.86386 0.88692 0.93412 Alpha virt. eigenvalues -- 0.95860 0.99130 1.01220 1.01952 1.03834 Alpha virt. eigenvalues -- 1.07560 1.07645 1.09131 1.10092 1.12918 Alpha virt. eigenvalues -- 1.19001 1.22582 1.30708 1.32056 1.34604 Alpha virt. eigenvalues -- 1.35079 1.37307 1.39722 1.39998 1.45333 Alpha virt. eigenvalues -- 1.46010 1.46183 1.58854 1.65434 1.66609 Alpha virt. eigenvalues -- 1.73755 1.78951 1.97056 2.09355 2.36041 Alpha virt. eigenvalues -- 2.51584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227702 0.400076 0.394367 0.523951 -0.039684 -0.090496 2 H 0.400076 0.465065 -0.018973 -0.054184 0.001942 -0.001953 3 H 0.394367 -0.018973 0.463304 -0.050313 -0.001248 0.002491 4 C 0.523951 -0.054184 -0.050313 5.314278 0.399266 0.278371 5 H -0.039684 0.001942 -0.001248 0.399266 0.437617 -0.030615 6 C -0.090496 -0.001953 0.002491 0.278371 -0.030615 5.456798 7 H -0.000614 0.001569 0.000047 -0.043628 0.001665 0.389011 8 H 0.002709 0.000056 -0.000053 -0.042345 -0.001140 0.384401 9 C 0.000750 0.000207 -0.000052 -0.100187 0.000431 0.244121 10 H 0.002718 0.000355 -0.000019 -0.001200 0.000100 -0.045012 11 H -0.000038 -0.000005 0.000001 0.004395 -0.000023 -0.042389 12 C 0.000134 -0.000001 -0.000001 -0.003885 0.001773 -0.100187 13 H 0.000191 -0.000001 -0.000001 0.001773 -0.000006 0.000431 14 C 0.000005 0.000000 0.000000 0.000134 0.000191 0.000750 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000001 -0.000052 16 H 0.000000 0.000000 0.000000 -0.000001 -0.000001 0.000207 7 8 9 10 11 12 1 C -0.000614 0.002709 0.000750 0.002718 -0.000038 0.000134 2 H 0.001569 0.000056 0.000207 0.000355 -0.000005 -0.000001 3 H 0.000047 -0.000053 -0.000052 -0.000019 0.000001 -0.000001 4 C -0.043628 -0.042345 -0.100187 -0.001200 0.004395 -0.003885 5 H 0.001665 -0.001140 0.000431 0.000100 -0.000023 0.001773 6 C 0.389011 0.384401 0.244121 -0.045012 -0.042389 -0.100187 7 H 0.490734 -0.021363 -0.042389 -0.000956 -0.001151 0.004395 8 H -0.021363 0.493192 -0.045012 0.003259 -0.000956 -0.001200 9 C -0.042389 -0.045012 5.456798 0.384401 0.389011 0.278371 10 H -0.000956 0.003259 0.384401 0.493192 -0.021363 -0.042345 11 H -0.001151 -0.000956 0.389011 -0.021363 0.490734 -0.043628 12 C 0.004395 -0.001200 0.278371 -0.042345 -0.043628 5.314278 13 H -0.000023 0.000100 -0.030615 -0.001140 0.001665 0.399266 14 C -0.000038 0.002718 -0.090496 0.002709 -0.000614 0.523951 15 H 0.000001 -0.000019 0.002491 -0.000053 0.000047 -0.050313 16 H -0.000005 0.000355 -0.001953 0.000056 0.001569 -0.054184 13 14 15 16 1 C 0.000191 0.000005 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H -0.000001 0.000000 0.000000 0.000000 4 C 0.001773 0.000134 -0.000001 -0.000001 5 H -0.000006 0.000191 -0.000001 -0.000001 6 C 0.000431 0.000750 -0.000052 0.000207 7 H -0.000023 -0.000038 0.000001 -0.000005 8 H 0.000100 0.002718 -0.000019 0.000355 9 C -0.030615 -0.090496 0.002491 -0.001953 10 H -0.001140 0.002709 -0.000053 0.000056 11 H 0.001665 -0.000614 0.000047 0.001569 12 C 0.399266 0.523951 -0.050313 -0.054184 13 H 0.437617 -0.039684 -0.001248 0.001942 14 C -0.039684 5.227702 0.394367 0.400076 15 H -0.001248 0.394367 0.463304 -0.018973 16 H 0.001942 0.400076 -0.018973 0.465065 Mulliken charges: 1 1 C -0.421773 2 H 0.205848 3 H 0.210450 4 C -0.226425 5 H 0.229734 6 C -0.445877 7 H 0.222745 8 H 0.225298 9 C -0.445877 10 H 0.225298 11 H 0.222745 12 C -0.226425 13 H 0.229734 14 C -0.421773 15 H 0.210450 16 H 0.205848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005475 4 C 0.003309 6 C 0.002165 9 C 0.002165 12 C 0.003309 14 C -0.005475 Electronic spatial extent (au): = 756.9016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1270 Z= 0.0000 Tot= 0.1270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1654 YY= -36.6455 ZZ= -40.3753 XY= 0.0000 XZ= 2.5613 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1033 YY= 2.4166 ZZ= -1.3132 XY= 0.0000 XZ= 2.5613 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.4727 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3916 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.6703 YYZ= 0.0000 XYZ= 2.3724 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -774.7786 YYYY= -156.7865 ZZZZ= -115.5153 XXXY= 0.0000 XXXZ= 35.3459 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.9245 ZZZY= 0.0000 XXYY= -139.3196 XXZZ= -158.6223 YYZZ= -46.2480 XXYZ= 0.0000 YYXZ= 0.1253 ZZXY= 0.0000 N-N= 2.182057066149D+02 E-N=-9.745354838613D+02 KE= 2.311267436477D+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 -0.049367336 -0.002743935 -0.023126570 2 1 0.004889743 0.001667052 0.001841087 3 1 0.005392116 -0.000710355 0.002192622 4 6 0.040947658 0.002569794 0.035545968 5 1 -0.003725434 -0.001237340 -0.001599942 6 6 0.016980551 0.002456357 -0.020605533 7 1 0.001950413 0.003904566 0.009111936 8 1 -0.009407255 0.002575224 0.000042827 9 6 -0.003648187 0.004284786 -0.026216230 10 1 0.008192224 -0.003189580 0.004224242 11 1 -0.006082490 -0.005993863 0.005399456 12 6 -0.053102544 -0.008715631 0.007140609 13 1 0.003912013 0.001331775 0.000944663 14 6 0.053850843 0.005010818 0.007381050 15 1 -0.005784679 0.000511806 -0.000813960 16 1 -0.004997635 -0.001721474 -0.001462226 ------------------------------------------------------------------- Cartesian Forces: Max 0.053850843 RMS 0.016986433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043045364 RMS 0.008855680 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.37767724D-02 EMin= 2.36824064D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04884467 RMS(Int)= 0.00108820 Iteration 2 RMS(Cart)= 0.00215629 RMS(Int)= 0.00015729 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00015729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 R2 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 R3 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R4 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R5 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 R6 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R7 2.02201 0.00946 0.00000 0.02449 0.02449 2.04650 R8 2.91018 0.00905 0.00000 0.03027 0.03027 2.94045 R9 2.02201 0.00946 0.00000 0.02449 0.02449 2.04650 R10 2.02201 0.00988 0.00000 0.02560 0.02560 2.04761 R11 2.91018 -0.01042 0.00000 -0.03485 -0.03485 2.87532 R12 2.02201 0.00206 0.00000 0.00533 0.00533 2.02733 R13 2.56096 -0.04305 0.00000 -0.07783 -0.07783 2.48313 R14 2.02201 0.00206 0.00000 0.00534 0.00534 2.02735 R15 2.02201 0.00245 0.00000 0.00635 0.00635 2.02835 A1 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 A2 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A3 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A4 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A5 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A6 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A7 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A8 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A9 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A10 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A11 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A12 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A13 1.91063 -0.00409 0.00000 -0.02204 -0.02221 1.88842 A14 1.91063 0.00017 0.00000 0.00976 0.00973 1.92037 A15 1.91063 0.00810 0.00000 0.03992 0.03979 1.95042 A16 1.91063 0.00023 0.00000 -0.01639 -0.01645 1.89419 A17 1.91063 -0.00045 0.00000 0.00659 0.00672 1.91735 A18 1.91063 -0.00395 0.00000 -0.01785 -0.01821 1.89242 A19 2.09440 -0.01000 0.00000 -0.04813 -0.04824 2.04616 A20 2.09440 0.01272 0.00000 0.05441 0.05430 2.14870 A21 2.09440 -0.00272 0.00000 -0.00628 -0.00639 2.08800 A22 2.09440 0.00405 0.00000 0.02333 0.02333 2.11772 A23 2.09440 0.00280 0.00000 0.01614 0.01614 2.11053 A24 2.09440 -0.00686 0.00000 -0.03946 -0.03946 2.05493 D1 -3.14159 -0.00062 0.00000 -0.01012 -0.00993 3.13166 D2 0.00000 -0.00134 0.00000 -0.03802 -0.03821 -0.03820 D3 0.00000 -0.00052 0.00000 -0.00783 -0.00764 -0.00764 D4 3.14159 -0.00125 0.00000 -0.03573 -0.03592 3.10568 D5 0.52360 0.00154 0.00000 -0.00198 -0.00222 0.52138 D6 2.61799 -0.00087 0.00000 -0.02895 -0.02920 2.58880 D7 -1.57080 -0.00120 0.00000 -0.02746 -0.02736 -1.59815 D8 -2.61799 0.00082 0.00000 -0.02988 -0.02986 -2.64785 D9 -0.52360 -0.00160 0.00000 -0.05684 -0.05683 -0.58043 D10 1.57080 -0.00193 0.00000 -0.05535 -0.05500 1.51580 D11 1.04720 0.00064 0.00000 0.00304 0.00316 1.05036 D12 -3.14159 -0.00149 0.00000 -0.02455 -0.02445 3.11714 D13 -1.04720 -0.00126 0.00000 -0.01598 -0.01555 -1.06275 D14 -1.04720 0.00041 0.00000 -0.00552 -0.00574 -1.05294 D15 1.04720 -0.00171 0.00000 -0.03312 -0.03335 1.01384 D16 3.14159 -0.00149 0.00000 -0.02455 -0.02445 3.11714 D17 3.14159 0.00254 0.00000 0.02207 0.02188 -3.11971 D18 -1.04720 0.00041 0.00000 -0.00552 -0.00574 -1.05294 D19 1.04720 0.00064 0.00000 0.00304 0.00316 1.05036 D20 1.57080 -0.00193 0.00000 -0.05535 -0.05500 1.51580 D21 -1.57080 -0.00120 0.00000 -0.02746 -0.02736 -1.59815 D22 -0.52360 -0.00160 0.00000 -0.05684 -0.05683 -0.58043 D23 2.61799 -0.00087 0.00000 -0.02895 -0.02920 2.58880 D24 -2.61799 0.00082 0.00000 -0.02988 -0.02986 -2.64785 D25 0.52360 0.00154 0.00000 -0.00198 -0.00222 0.52138 D26 3.14159 -0.00125 0.00000 -0.03573 -0.03591 3.10568 D27 0.00000 -0.00134 0.00000 -0.03802 -0.03820 -0.03820 D28 0.00000 -0.00052 0.00000 -0.00783 -0.00764 -0.00764 D29 3.14159 -0.00062 0.00000 -0.01012 -0.00993 3.13166 Item Value Threshold Converged? Maximum Force 0.043045 0.000450 NO RMS Force 0.008856 0.000300 NO Maximum Displacement 0.131401 0.001800 NO RMS Displacement 0.047909 0.001200 NO Predicted change in Energy=-7.339386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.623214 1.173444 0.572526 2 1 0 -5.296101 0.874604 1.550171 3 1 0 -4.895498 1.604581 -0.087402 4 6 0 -6.874105 1.016943 0.201833 5 1 0 -7.180594 1.331358 -0.777017 6 6 0 -7.928592 0.369427 1.087221 7 1 0 -7.671517 0.561144 2.122224 8 1 0 -8.897832 0.808750 0.886298 9 6 0 -8.028664 -1.163249 0.838057 10 1 0 -7.065529 -1.605659 1.060424 11 1 0 -8.768599 -1.599114 1.498807 12 6 0 -8.422136 -1.476536 -0.597966 13 1 0 -7.631417 -1.546111 -1.319675 14 6 0 -9.668878 -1.630939 -0.983230 15 1 0 -9.916308 -1.819230 -2.010011 16 1 0 -10.475402 -1.574504 -0.277234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073358 0.000000 3 H 1.072825 1.837115 0.000000 4 C 1.314014 2.080474 2.084193 0.000000 5 H 2.066794 3.029149 2.402475 1.072819 0.000000 6 C 2.495220 2.720208 3.479225 1.521556 2.227150 7 H 2.640459 2.463352 3.698309 2.128737 3.039710 8 H 3.309771 3.662995 4.195250 2.146465 2.447171 9 C 3.364050 3.482363 4.281832 2.547749 3.090429 10 H 3.168869 3.085844 4.041309 2.766200 3.466338 11 H 4.294010 4.263820 5.270733 3.480661 4.035939 12 C 4.028202 4.462561 4.710747 3.041960 3.075347 13 H 3.874182 4.421491 4.350932 3.075347 2.962693 14 C 5.162590 5.640660 5.835774 4.028202 3.874182 15 H 5.835774 6.424792 6.373966 4.710746 4.350932 16 H 5.640660 6.013543 6.424792 4.462561 4.421491 6 7 8 9 10 6 C 0.000000 7 H 1.083547 0.000000 8 H 1.082960 1.758599 0.000000 9 C 1.556019 2.179488 2.155588 0.000000 10 H 2.155588 2.487906 3.035956 1.082960 0.000000 11 H 2.179488 2.501789 2.487906 1.083547 1.758599 12 C 2.547749 3.480661 2.766200 1.521556 2.146465 13 H 3.090429 4.035939 3.466338 2.227150 2.447171 14 C 3.364050 4.294010 3.168869 2.495220 3.309771 15 H 4.281832 5.270733 4.041309 3.479225 4.195250 16 H 3.482363 4.263820 3.085844 2.720208 3.662995 11 12 13 14 15 11 H 0.000000 12 C 2.128737 0.000000 13 H 3.039710 1.072819 0.000000 14 C 2.640459 1.314014 2.066794 0.000000 15 H 3.698309 2.084193 2.402475 1.072825 0.000000 16 H 2.463352 2.080474 3.029149 1.073358 1.837115 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.567991 -0.429074 0.261736 2 1 0 2.907024 0.454561 0.768039 3 1 0 3.168116 -1.314319 0.346271 4 6 0 1.456310 -0.421427 -0.438793 5 1 0 1.141556 -1.313941 -0.944054 6 6 0 0.551522 0.796933 -0.548746 7 1 0 1.163189 1.686924 -0.460140 8 1 0 0.065703 0.808187 -1.516555 9 6 0 -0.551522 0.796933 0.548746 10 1 0 -0.065703 0.808188 1.516555 11 1 0 -1.163189 1.686925 0.460139 12 6 0 -1.456310 -0.421427 0.438794 13 1 0 -1.141556 -1.313941 0.944055 14 6 0 -2.567991 -0.429074 -0.261736 15 1 0 -3.168116 -1.314319 -0.346271 16 1 0 -2.907024 0.454560 -0.768039 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4107025 1.7992735 1.6988083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1138589709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.003576 0.000000 Ang= 0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723175. 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) = -231.689754431 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0017 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 0.000021856 0.001138814 -0.001000683 2 1 0.003057870 0.000507005 0.000436357 3 1 0.001807359 0.000180266 0.001698518 4 6 -0.004240665 -0.003871442 0.002787616 5 1 -0.001839360 -0.001029614 -0.001593275 6 6 0.002432454 0.002146217 -0.005210320 7 1 -0.001563768 -0.002267087 0.001355494 8 1 -0.000470117 0.000839568 0.000960864 9 6 0.000778337 -0.000522744 -0.006065598 10 1 -0.000033241 -0.001094079 0.000806857 11 1 0.000464293 0.001711165 0.002505744 12 6 0.001887596 0.002681636 0.005476109 13 1 0.002315544 0.001270392 -0.000079033 14 6 0.000583330 -0.000832780 -0.001124681 15 1 -0.002405855 -0.000482903 0.000403343 16 1 -0.002795633 -0.000374414 -0.001357312 ------------------------------------------------------------------- Cartesian Forces: Max 0.006065598 RMS 0.002188481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005189772 RMS 0.001774663 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.27D-03 DEPred=-7.34D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 5.0454D-01 7.6832D-01 Trust test= 9.91D-01 RLast= 2.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01243 0.01255 Eigenvalues --- 0.02681 0.02681 0.02681 0.02716 0.04081 Eigenvalues --- 0.04083 0.05320 0.05348 0.09036 0.09043 Eigenvalues --- 0.12646 0.12920 0.14536 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16017 0.20873 0.21995 Eigenvalues --- 0.22001 0.22578 0.27826 0.28519 0.28852 Eigenvalues --- 0.36786 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37426 Eigenvalues --- 0.53930 0.62306 RFO step: Lambda=-2.05230679D-03 EMin= 2.34384737D-03 Quartic linear search produced a step of 0.03261. Iteration 1 RMS(Cart)= 0.09221445 RMS(Int)= 0.00343380 Iteration 2 RMS(Cart)= 0.00611855 RMS(Int)= 0.00003112 Iteration 3 RMS(Cart)= 0.00001485 RMS(Int)= 0.00002994 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02835 0.00119 0.00021 0.00363 0.00383 2.03219 R2 2.02735 0.00025 0.00017 0.00101 0.00119 2.02853 R3 2.48313 0.00519 -0.00254 0.00511 0.00258 2.48570 R4 2.02733 0.00168 0.00017 0.00490 0.00508 2.03241 R5 2.87532 -0.00349 -0.00114 -0.01448 -0.01562 2.85970 R6 2.04761 0.00052 0.00083 0.00295 0.00379 2.05139 R7 2.04650 0.00058 0.00080 0.00305 0.00385 2.05035 R8 2.94045 -0.00246 0.00099 -0.00699 -0.00600 2.93444 R9 2.04650 0.00058 0.00080 0.00305 0.00385 2.05035 R10 2.04761 0.00052 0.00083 0.00295 0.00379 2.05139 R11 2.87532 -0.00349 -0.00114 -0.01448 -0.01562 2.85970 R12 2.02733 0.00168 0.00017 0.00490 0.00508 2.03241 R13 2.48313 0.00519 -0.00254 0.00511 0.00258 2.48570 R14 2.02735 0.00025 0.00017 0.00101 0.00119 2.02853 R15 2.02835 0.00119 0.00021 0.00363 0.00383 2.03219 A1 2.05493 -0.00361 -0.00129 -0.02503 -0.02633 2.02860 A2 2.11053 0.00226 0.00053 0.01519 0.01570 2.12623 A3 2.11772 0.00135 0.00076 0.00982 0.01057 2.12829 A4 2.08800 0.00021 -0.00021 0.00368 0.00346 2.09146 A5 2.14870 0.00312 0.00177 0.01758 0.01933 2.16803 A6 2.04616 -0.00333 -0.00157 -0.02103 -0.02262 2.02354 A7 1.89242 0.00257 -0.00059 0.02213 0.02152 1.91394 A8 1.91735 0.00026 0.00022 0.00307 0.00328 1.92063 A9 1.95042 -0.00163 0.00130 -0.00390 -0.00259 1.94783 A10 1.89419 -0.00057 -0.00054 -0.00742 -0.00809 1.88610 A11 1.92037 -0.00150 0.00032 -0.01458 -0.01428 1.90609 A12 1.88842 0.00086 -0.00072 0.00035 -0.00040 1.88803 A13 1.88842 0.00086 -0.00072 0.00035 -0.00040 1.88803 A14 1.92037 -0.00150 0.00032 -0.01458 -0.01428 1.90609 A15 1.95042 -0.00163 0.00130 -0.00390 -0.00259 1.94783 A16 1.89419 -0.00057 -0.00054 -0.00742 -0.00809 1.88610 A17 1.91735 0.00026 0.00022 0.00307 0.00328 1.92063 A18 1.89242 0.00257 -0.00059 0.02213 0.02152 1.91394 A19 2.04616 -0.00333 -0.00157 -0.02103 -0.02262 2.02354 A20 2.14870 0.00312 0.00177 0.01758 0.01933 2.16803 A21 2.08800 0.00021 -0.00021 0.00368 0.00346 2.09146 A22 2.11772 0.00135 0.00076 0.00982 0.01057 2.12829 A23 2.11053 0.00226 0.00053 0.01519 0.01570 2.12623 A24 2.05493 -0.00361 -0.00129 -0.02503 -0.02633 2.02860 D1 3.13166 -0.00001 -0.00032 -0.00372 -0.00408 3.12758 D2 -0.03820 0.00010 -0.00125 0.00570 0.00449 -0.03372 D3 -0.00764 0.00026 -0.00025 0.00584 0.00556 -0.00209 D4 3.10568 0.00037 -0.00117 0.01527 0.01412 3.11980 D5 0.52138 -0.00142 -0.00007 -0.14874 -0.14882 0.37257 D6 2.58880 -0.00044 -0.00095 -0.14286 -0.14377 2.44503 D7 -1.59815 -0.00024 -0.00089 -0.14289 -0.14376 -1.74191 D8 -2.64785 -0.00127 -0.00097 -0.13916 -0.14019 -2.78804 D9 -0.58043 -0.00029 -0.00185 -0.13329 -0.13514 -0.71558 D10 1.51580 -0.00009 -0.00179 -0.13332 -0.13513 1.38067 D11 1.05036 0.00067 0.00010 -0.00163 -0.00155 1.04881 D12 3.11714 -0.00036 -0.00080 -0.01872 -0.01949 3.09765 D13 -1.06275 0.00079 -0.00051 -0.00325 -0.00375 -1.06650 D14 -1.05294 -0.00048 -0.00019 -0.01710 -0.01729 -1.07022 D15 1.01384 -0.00151 -0.00109 -0.03418 -0.03523 0.97861 D16 3.11714 -0.00036 -0.00080 -0.01872 -0.01949 3.09765 D17 -3.11971 0.00055 0.00071 -0.00001 0.00065 -3.11906 D18 -1.05294 -0.00048 -0.00019 -0.01710 -0.01729 -1.07022 D19 1.05036 0.00067 0.00010 -0.00163 -0.00155 1.04881 D20 1.51580 -0.00009 -0.00179 -0.13332 -0.13513 1.38067 D21 -1.59815 -0.00024 -0.00089 -0.14289 -0.14376 -1.74191 D22 -0.58043 -0.00029 -0.00185 -0.13329 -0.13514 -0.71558 D23 2.58880 -0.00044 -0.00095 -0.14286 -0.14377 2.44503 D24 -2.64785 -0.00127 -0.00097 -0.13916 -0.14019 -2.78804 D25 0.52138 -0.00142 -0.00007 -0.14874 -0.14882 0.37257 D26 3.10568 0.00037 -0.00117 0.01527 0.01413 3.11980 D27 -0.03820 0.00010 -0.00125 0.00570 0.00449 -0.03372 D28 -0.00764 0.00026 -0.00025 0.00584 0.00556 -0.00209 D29 3.13166 -0.00001 -0.00032 -0.00372 -0.00408 3.12758 Item Value Threshold Converged? Maximum Force 0.005190 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.311789 0.001800 NO RMS Displacement 0.091177 0.001200 NO Predicted change in Energy=-1.314019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.590174 1.219361 0.602746 2 1 0 -5.271705 1.031013 1.612477 3 1 0 -4.851945 1.631846 -0.058446 4 6 0 -6.819007 0.970192 0.205123 5 1 0 -7.106653 1.182935 -0.809131 6 6 0 -7.891758 0.365068 1.084369 7 1 0 -7.637920 0.518899 2.128555 8 1 0 -8.844389 0.848621 0.894919 9 6 0 -8.058926 -1.155567 0.817833 10 1 0 -7.112595 -1.642306 1.029408 11 1 0 -8.803667 -1.557613 1.497643 12 6 0 -8.474304 -1.428304 -0.611545 13 1 0 -7.688922 -1.389378 -1.345283 14 6 0 -9.709257 -1.680567 -0.987672 15 1 0 -9.966389 -1.849796 -2.016043 16 1 0 -10.516772 -1.739495 -0.279928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075386 0.000000 3 H 1.073453 1.824605 0.000000 4 C 1.315377 2.092483 2.092029 0.000000 5 H 2.072301 3.042088 2.418421 1.075505 0.000000 6 C 2.501813 2.754462 3.485860 1.513289 2.206952 7 H 2.648019 2.475393 3.712584 2.138662 3.058298 8 H 3.288271 3.648592 4.178751 2.143076 2.456681 9 C 3.432387 3.630591 4.338463 2.536072 3.003735 10 H 3.269395 3.297799 4.124807 2.755138 3.370793 11 H 4.340387 4.380516 5.311324 3.463998 3.963795 12 C 4.099126 4.609897 4.774089 3.026506 2.954332 13 H 3.873638 4.522120 4.339606 2.954332 2.691336 14 C 5.282599 5.814233 5.952229 4.099126 3.873638 15 H 5.952229 6.595852 6.489341 4.774089 4.339606 16 H 5.814233 6.226366 6.595852 4.609897 4.522120 6 7 8 9 10 6 C 0.000000 7 H 1.085551 0.000000 8 H 1.084998 1.756741 0.000000 9 C 1.552841 2.167735 2.153988 0.000000 10 H 2.153988 2.480907 3.036761 1.084998 0.000000 11 H 2.167735 2.463518 2.480907 1.085551 1.756741 12 C 2.536072 3.463998 2.755138 1.513289 2.143076 13 H 3.003735 3.963795 3.370793 2.206952 2.456681 14 C 3.432387 4.340387 3.269395 2.501813 3.288271 15 H 4.338463 5.311325 4.124807 3.485860 4.178751 16 H 3.630591 4.380516 3.297799 2.754462 3.648592 11 12 13 14 15 11 H 0.000000 12 C 2.138662 0.000000 13 H 3.058298 1.075505 0.000000 14 C 2.648019 1.315377 2.072301 0.000000 15 H 3.712584 2.092029 2.418421 1.073453 0.000000 16 H 2.475393 2.092483 3.042088 1.075386 1.824605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.631294 -0.414680 0.229682 2 1 0 3.045705 0.486713 0.644665 3 1 0 3.227779 -1.301422 0.330651 4 6 0 1.465107 -0.425961 -0.378675 5 1 0 1.086878 -1.343370 -0.793423 6 6 0 0.570626 0.785687 -0.526513 7 1 0 1.159875 1.690502 -0.414632 8 1 0 0.120359 0.797299 -1.513602 9 6 0 -0.570626 0.785687 0.526513 10 1 0 -0.120359 0.797299 1.513602 11 1 0 -1.159875 1.690502 0.414632 12 6 0 -1.465107 -0.425961 0.378675 13 1 0 -1.086878 -1.343370 0.793423 14 6 0 -2.631294 -0.414680 -0.229682 15 1 0 -3.227779 -1.301422 -0.330651 16 1 0 -3.045705 0.486713 -0.644665 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9481038 1.7488815 1.6396784 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6079382463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001126 0.000000 Ang= -0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723093. 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) = -231.691121918 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0018 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 0.001118239 0.001180051 0.000804290 2 1 -0.000028881 -0.000148558 -0.000325848 3 1 0.000024229 -0.000166757 -0.000085370 4 6 -0.002265407 -0.000016766 0.000680570 5 1 0.000398905 -0.000571223 -0.000224775 6 6 0.000897556 0.001266219 0.000006381 7 1 -0.000011705 -0.000559828 -0.000632231 8 1 0.000608655 0.000411590 0.000188958 9 6 -0.000674525 -0.001153432 -0.000789641 10 1 -0.000586112 -0.000400193 -0.000268129 11 1 0.000295102 0.000703121 -0.000363035 12 6 0.001578974 -0.000330320 0.001730104 13 1 -0.000266524 0.000638155 -0.000240131 14 6 -0.001281553 -0.001262649 -0.000230730 15 1 0.000011051 0.000184611 -0.000038537 16 1 0.000181997 0.000225978 -0.000211877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002265407 RMS 0.000743973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001516349 RMS 0.000498051 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.37D-03 DEPred=-1.31D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 8.4853D-01 1.4956D+00 Trust test= 1.04D+00 RLast= 4.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00237 0.00237 0.01258 0.01277 Eigenvalues --- 0.02681 0.02682 0.02695 0.02728 0.04082 Eigenvalues --- 0.04092 0.05311 0.05377 0.08984 0.09190 Eigenvalues --- 0.12505 0.12638 0.14805 0.15998 0.16000 Eigenvalues --- 0.16000 0.16010 0.16021 0.20682 0.21976 Eigenvalues --- 0.22000 0.23730 0.27470 0.28519 0.29881 Eigenvalues --- 0.37119 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.37380 Eigenvalues --- 0.53930 0.60788 RFO step: Lambda=-4.61266279D-04 EMin= 2.08876155D-03 Quartic linear search produced a step of 0.36657. Iteration 1 RMS(Cart)= 0.09668576 RMS(Int)= 0.00335082 Iteration 2 RMS(Cart)= 0.00517171 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00001815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03219 -0.00029 0.00141 -0.00193 -0.00053 2.03166 R2 2.02853 0.00001 0.00043 -0.00021 0.00022 2.02875 R3 2.48570 0.00132 0.00094 0.00136 0.00230 2.48800 R4 2.03241 -0.00001 0.00186 -0.00128 0.00058 2.03299 R5 2.85970 -0.00092 -0.00573 -0.00065 -0.00638 2.85332 R6 2.05139 -0.00069 0.00139 -0.00305 -0.00166 2.04974 R7 2.05035 -0.00038 0.00141 -0.00200 -0.00058 2.04977 R8 2.93444 0.00152 -0.00220 0.00905 0.00685 2.94129 R9 2.05035 -0.00038 0.00141 -0.00200 -0.00058 2.04977 R10 2.05139 -0.00069 0.00139 -0.00305 -0.00166 2.04974 R11 2.85970 -0.00092 -0.00573 -0.00065 -0.00638 2.85332 R12 2.03241 -0.00001 0.00186 -0.00128 0.00058 2.03299 R13 2.48570 0.00132 0.00094 0.00136 0.00230 2.48800 R14 2.02853 0.00001 0.00043 -0.00021 0.00022 2.02875 R15 2.03219 -0.00029 0.00141 -0.00193 -0.00053 2.03166 A1 2.02860 0.00003 -0.00965 0.00672 -0.00297 2.02564 A2 2.12623 0.00003 0.00576 -0.00365 0.00207 2.12830 A3 2.12829 -0.00006 0.00388 -0.00289 0.00095 2.12924 A4 2.09146 -0.00033 0.00127 -0.00354 -0.00228 2.08918 A5 2.16803 0.00023 0.00709 -0.00292 0.00416 2.17219 A6 2.02354 0.00010 -0.00829 0.00630 -0.00201 2.02153 A7 1.91394 -0.00031 0.00789 -0.00829 -0.00039 1.91355 A8 1.92063 -0.00065 0.00120 -0.00511 -0.00393 1.91670 A9 1.94783 0.00134 -0.00095 0.01000 0.00905 1.95688 A10 1.88610 0.00019 -0.00296 0.00095 -0.00206 1.88404 A11 1.90609 -0.00057 -0.00523 -0.00030 -0.00554 1.90055 A12 1.88803 -0.00002 -0.00014 0.00267 0.00251 1.89054 A13 1.88803 -0.00002 -0.00014 0.00267 0.00251 1.89054 A14 1.90609 -0.00057 -0.00523 -0.00030 -0.00554 1.90055 A15 1.94783 0.00134 -0.00095 0.01000 0.00905 1.95688 A16 1.88610 0.00019 -0.00296 0.00095 -0.00206 1.88404 A17 1.92063 -0.00065 0.00120 -0.00511 -0.00393 1.91670 A18 1.91394 -0.00031 0.00789 -0.00829 -0.00039 1.91355 A19 2.02354 0.00010 -0.00829 0.00630 -0.00201 2.02153 A20 2.16803 0.00023 0.00709 -0.00292 0.00416 2.17219 A21 2.09146 -0.00033 0.00127 -0.00354 -0.00228 2.08918 A22 2.12829 -0.00006 0.00388 -0.00289 0.00095 2.12924 A23 2.12623 0.00003 0.00576 -0.00365 0.00207 2.12830 A24 2.02860 0.00003 -0.00965 0.00672 -0.00297 2.02564 D1 3.12758 0.00022 -0.00150 0.01391 0.01240 3.13998 D2 -0.03372 0.00015 0.00165 0.00348 0.00514 -0.02857 D3 -0.00209 -0.00012 0.00204 -0.00544 -0.00341 -0.00550 D4 3.11980 -0.00019 0.00518 -0.01586 -0.01067 3.10913 D5 0.37257 -0.00021 -0.05455 -0.08047 -0.13502 0.23755 D6 2.44503 -0.00057 -0.05270 -0.08748 -0.14016 2.30487 D7 -1.74191 -0.00016 -0.05270 -0.08103 -0.13373 -1.87564 D8 -2.78804 -0.00029 -0.05139 -0.09062 -0.14203 -2.93006 D9 -0.71558 -0.00065 -0.04954 -0.09763 -0.14716 -0.86274 D10 1.38067 -0.00024 -0.04953 -0.09118 -0.14073 1.23994 D11 1.04881 0.00001 -0.00057 -0.01895 -0.01953 1.02928 D12 3.09765 -0.00009 -0.00714 -0.01648 -0.02362 3.07403 D13 -1.06650 0.00000 -0.00137 -0.02060 -0.02200 -1.08850 D14 -1.07022 -0.00008 -0.00634 -0.01483 -0.02115 -1.09137 D15 0.97861 -0.00018 -0.01291 -0.01236 -0.02524 0.95337 D16 3.09765 -0.00009 -0.00714 -0.01648 -0.02362 3.07403 D17 -3.11906 0.00002 0.00024 -0.01729 -0.01706 -3.13612 D18 -1.07022 -0.00008 -0.00634 -0.01483 -0.02115 -1.09137 D19 1.04881 0.00001 -0.00057 -0.01895 -0.01953 1.02928 D20 1.38067 -0.00024 -0.04953 -0.09118 -0.14073 1.23994 D21 -1.74191 -0.00016 -0.05270 -0.08103 -0.13373 -1.87564 D22 -0.71558 -0.00065 -0.04954 -0.09763 -0.14716 -0.86274 D23 2.44503 -0.00057 -0.05270 -0.08748 -0.14016 2.30487 D24 -2.78804 -0.00029 -0.05139 -0.09062 -0.14203 -2.93006 D25 0.37257 -0.00021 -0.05455 -0.08047 -0.13502 0.23755 D26 3.11980 -0.00019 0.00518 -0.01586 -0.01067 3.10913 D27 -0.03372 0.00015 0.00165 0.00348 0.00514 -0.02857 D28 -0.00209 -0.00012 0.00204 -0.00544 -0.00341 -0.00550 D29 3.12758 0.00022 -0.00150 0.01391 0.01240 3.13998 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.308863 0.001800 NO RMS Displacement 0.095360 0.001200 NO Predicted change in Energy=-4.097787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.560377 1.276176 0.651312 2 1 0 -5.289251 1.179213 1.687142 3 1 0 -4.798526 1.657510 -0.001927 4 6 0 -6.755074 0.942705 0.209818 5 1 0 -6.988276 1.055988 -0.834289 6 6 0 -7.853012 0.364431 1.070034 7 1 0 -7.600336 0.490695 2.117282 8 1 0 -8.782226 0.892306 0.884403 9 6 0 -8.084608 -1.148325 0.786286 10 1 0 -7.156923 -1.676973 0.977287 11 1 0 -8.831992 -1.524727 1.476399 12 6 0 -8.533299 -1.398320 -0.633579 13 1 0 -7.786320 -1.251823 -1.393800 14 6 0 -9.755543 -1.745720 -0.978331 15 1 0 -10.039248 -1.885289 -2.004287 16 1 0 -10.529373 -1.902939 -0.248724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075108 0.000000 3 H 1.073571 1.822782 0.000000 4 C 1.316594 2.094532 2.093768 0.000000 5 H 2.072290 3.042941 2.418607 1.075814 0.000000 6 C 2.502554 2.759993 3.485833 1.509913 2.202831 7 H 2.632011 2.449529 3.701708 2.134760 3.066912 8 H 3.252998 3.595495 4.152226 2.137042 2.489769 9 C 3.502594 3.747399 4.392303 2.544088 2.947407 10 H 3.372878 3.485669 4.199961 2.759203 3.283189 11 H 4.385122 4.461695 5.346114 3.464973 3.924113 12 C 4.200254 4.749029 4.866786 3.058398 2.907062 13 H 3.940569 4.651612 4.396412 2.907062 2.505179 14 C 5.420978 5.967223 6.091580 4.200254 3.940569 15 H 6.091580 6.751318 6.635212 4.866786 4.396412 16 H 5.967223 6.380134 6.751319 4.749029 4.651612 6 7 8 9 10 6 C 0.000000 7 H 1.084674 0.000000 8 H 1.084689 1.754466 0.000000 9 C 1.556464 2.166208 2.158813 0.000000 10 H 2.158813 2.488973 3.041617 1.084689 0.000000 11 H 2.166208 2.447373 2.488973 1.084674 1.754466 12 C 2.544088 3.464973 2.759203 1.509913 2.137042 13 H 2.947406 3.924113 3.283189 2.202831 2.489769 14 C 3.502594 4.385122 3.372878 2.502554 3.252998 15 H 4.392303 5.346114 4.199961 3.485833 4.152226 16 H 3.747399 4.461695 3.485669 2.759993 3.595495 11 12 13 14 15 11 H 0.000000 12 C 2.134760 0.000000 13 H 3.066912 1.075814 0.000000 14 C 2.632011 1.316594 2.072290 0.000000 15 H 3.701708 2.093768 2.418607 1.073571 0.000000 16 H 2.449529 2.094532 3.042941 1.075108 1.822782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.702879 -0.383681 0.202963 2 1 0 3.147664 0.542883 0.518400 3 1 0 3.299891 -1.264983 0.342385 4 6 0 1.495451 -0.434455 -0.319493 5 1 0 1.085928 -1.381431 -0.624292 6 6 0 0.593281 0.762213 -0.503649 7 1 0 1.165776 1.674042 -0.371988 8 1 0 0.186803 0.765031 -1.509292 9 6 0 -0.593281 0.762213 0.503649 10 1 0 -0.186803 0.765031 1.509292 11 1 0 -1.165776 1.674042 0.371988 12 6 0 -1.495451 -0.434455 0.319493 13 1 0 -1.085928 -1.381431 0.624292 14 6 0 -2.702879 -0.383681 -0.202963 15 1 0 -3.299891 -1.264983 -0.342385 16 1 0 -3.147664 0.542883 -0.518400 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6394191 1.6816786 1.5739826 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7637242360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000683 0.000000 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722889. 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) = -231.691480614 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0018 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 0.000334176 -0.000201022 0.000078281 2 1 -0.000423039 -0.000054454 -0.000094586 3 1 -0.000459374 0.000436547 -0.000172592 4 6 0.000632403 -0.000945697 0.000055728 5 1 0.000326786 0.000448701 0.000163607 6 6 -0.000040213 0.000042682 0.000052096 7 1 0.000161016 -0.000156166 -0.000104167 8 1 -0.000375482 -0.000012930 0.000002440 9 6 0.000010544 -0.000057701 0.000052103 10 1 0.000317998 -0.000016135 0.000199450 11 1 -0.000095099 0.000189494 -0.000127326 12 6 -0.000638511 0.000942627 -0.000034289 13 1 -0.000329862 -0.000450260 -0.000152801 14 6 -0.000340422 0.000197895 -0.000056378 15 1 0.000513464 -0.000409217 -0.000017348 16 1 0.000405616 0.000045636 0.000155783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945697 RMS 0.000330483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000774827 RMS 0.000316940 Search for a local minimum. Step number 4 out of a maximum of 78 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 3 4 DE= -3.59D-04 DEPred=-4.10D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 4.90D-01 DXNew= 1.4270D+00 1.4700D+00 Trust test= 8.75D-01 RLast= 4.90D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00190 0.00237 0.00254 0.01258 0.01428 Eigenvalues --- 0.02681 0.02681 0.02689 0.02976 0.04026 Eigenvalues --- 0.04051 0.05291 0.05363 0.09069 0.09313 Eigenvalues --- 0.12688 0.12697 0.14988 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16016 0.20615 0.21983 Eigenvalues --- 0.22001 0.23122 0.27506 0.28519 0.29868 Eigenvalues --- 0.37101 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37264 0.37469 Eigenvalues --- 0.53930 0.61257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.45497885D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02708 -0.02708 Iteration 1 RMS(Cart)= 0.04708498 RMS(Int)= 0.00051500 Iteration 2 RMS(Cart)= 0.00117421 RMS(Int)= 0.00004796 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00004796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03166 -0.00019 -0.00001 -0.00063 -0.00065 2.03101 R2 2.02875 -0.00007 0.00001 -0.00013 -0.00013 2.02863 R3 2.48800 -0.00051 0.00006 -0.00080 -0.00074 2.48726 R4 2.03299 -0.00018 0.00002 -0.00042 -0.00040 2.03259 R5 2.85332 0.00016 -0.00017 -0.00057 -0.00074 2.85258 R6 2.04974 -0.00008 -0.00004 -0.00048 -0.00052 2.04922 R7 2.04977 0.00031 -0.00002 0.00081 0.00079 2.05056 R8 2.94129 -0.00041 0.00019 -0.00012 0.00007 2.94136 R9 2.04977 0.00031 -0.00002 0.00081 0.00079 2.05056 R10 2.04974 -0.00008 -0.00004 -0.00048 -0.00052 2.04922 R11 2.85332 0.00016 -0.00017 -0.00057 -0.00074 2.85258 R12 2.03299 -0.00018 0.00002 -0.00042 -0.00040 2.03259 R13 2.48800 -0.00051 0.00006 -0.00080 -0.00074 2.48726 R14 2.02875 -0.00007 0.00001 -0.00013 -0.00013 2.02863 R15 2.03166 -0.00019 -0.00001 -0.00063 -0.00065 2.03101 A1 2.02564 0.00052 -0.00008 0.00290 0.00278 2.02842 A2 2.12830 -0.00026 0.00006 -0.00134 -0.00132 2.12699 A3 2.12924 -0.00026 0.00003 -0.00151 -0.00152 2.12772 A4 2.08918 -0.00037 -0.00006 -0.00266 -0.00287 2.08631 A5 2.17219 -0.00014 0.00011 0.00030 0.00026 2.17245 A6 2.02153 0.00052 -0.00005 0.00308 0.00288 2.02441 A7 1.91355 -0.00038 -0.00001 -0.00399 -0.00399 1.90956 A8 1.91670 0.00004 -0.00011 0.00253 0.00241 1.91910 A9 1.95688 0.00077 0.00025 0.00548 0.00572 1.96260 A10 1.88404 0.00018 -0.00006 0.00010 0.00004 1.88408 A11 1.90055 -0.00028 -0.00015 -0.00409 -0.00423 1.89632 A12 1.89054 -0.00035 0.00007 -0.00020 -0.00015 1.89039 A13 1.89054 -0.00035 0.00007 -0.00020 -0.00015 1.89039 A14 1.90055 -0.00028 -0.00015 -0.00409 -0.00423 1.89632 A15 1.95688 0.00077 0.00025 0.00548 0.00572 1.96260 A16 1.88404 0.00018 -0.00006 0.00010 0.00004 1.88408 A17 1.91670 0.00004 -0.00011 0.00253 0.00241 1.91910 A18 1.91355 -0.00038 -0.00001 -0.00399 -0.00399 1.90956 A19 2.02153 0.00052 -0.00005 0.00308 0.00288 2.02441 A20 2.17219 -0.00014 0.00011 0.00030 0.00026 2.17245 A21 2.08918 -0.00037 -0.00006 -0.00266 -0.00287 2.08631 A22 2.12924 -0.00026 0.00003 -0.00151 -0.00152 2.12772 A23 2.12830 -0.00026 0.00006 -0.00134 -0.00132 2.12699 A24 2.02564 0.00052 -0.00008 0.00290 0.00278 2.02842 D1 3.13998 -0.00028 0.00034 -0.01773 -0.01736 3.12262 D2 -0.02857 0.00016 0.00014 0.01610 0.01621 -0.01236 D3 -0.00550 0.00023 -0.00009 -0.00105 -0.00112 -0.00662 D4 3.10913 0.00067 -0.00029 0.03278 0.03246 -3.14159 D5 0.23755 -0.00027 -0.00366 -0.05067 -0.05435 0.18320 D6 2.30487 -0.00026 -0.00380 -0.05144 -0.05526 2.24961 D7 -1.87564 -0.00016 -0.00362 -0.04637 -0.05000 -1.92564 D8 -2.93006 0.00015 -0.00385 -0.01810 -0.02193 -2.95199 D9 -0.86274 0.00016 -0.00399 -0.01887 -0.02284 -0.88558 D10 1.23994 0.00026 -0.00381 -0.01380 -0.01758 1.22236 D11 1.02928 -0.00007 -0.00053 -0.03011 -0.03064 0.99864 D12 3.07403 -0.00021 -0.00064 -0.03234 -0.03298 3.04104 D13 -1.08850 -0.00038 -0.00060 -0.03662 -0.03722 -1.12572 D14 -1.09137 0.00010 -0.00057 -0.02583 -0.02640 -1.11778 D15 0.95337 -0.00003 -0.00068 -0.02807 -0.02875 0.92462 D16 3.07403 -0.00021 -0.00064 -0.03234 -0.03298 3.04104 D17 -3.13612 0.00024 -0.00046 -0.02360 -0.02406 3.12301 D18 -1.09137 0.00010 -0.00057 -0.02583 -0.02640 -1.11778 D19 1.02928 -0.00007 -0.00053 -0.03011 -0.03064 0.99864 D20 1.23994 0.00026 -0.00381 -0.01380 -0.01758 1.22236 D21 -1.87564 -0.00016 -0.00362 -0.04637 -0.05000 -1.92564 D22 -0.86274 0.00016 -0.00399 -0.01887 -0.02284 -0.88558 D23 2.30487 -0.00026 -0.00380 -0.05144 -0.05526 2.24961 D24 -2.93006 0.00015 -0.00385 -0.01810 -0.02193 -2.95199 D25 0.23755 -0.00027 -0.00366 -0.05067 -0.05435 0.18320 D26 3.10913 0.00067 -0.00029 0.03278 0.03246 -3.14159 D27 -0.02857 0.00016 0.00014 0.01610 0.01621 -0.01236 D28 -0.00550 0.00023 -0.00009 -0.00105 -0.00112 -0.00662 D29 3.13998 -0.00028 0.00034 -0.01773 -0.01736 3.12262 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.130315 0.001800 NO RMS Displacement 0.046395 0.001200 NO Predicted change in Energy=-7.806124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.541565 1.296345 0.685473 2 1 0 -5.303145 1.221699 1.730797 3 1 0 -4.772951 1.695200 0.051001 4 6 0 -6.714575 0.931977 0.212530 5 1 0 -6.919317 1.039180 -0.837949 6 6 0 -7.835063 0.365288 1.050400 7 1 0 -7.593128 0.480582 2.101159 8 1 0 -8.753755 0.909438 0.857101 9 6 0 -8.089703 -1.142682 0.760780 10 1 0 -7.165817 -1.684206 0.935838 11 1 0 -8.830558 -1.510245 1.462172 12 6 0 -8.570038 -1.385691 -0.649497 13 1 0 -7.844489 -1.229559 -1.428034 14 6 0 -9.787742 -1.772658 -0.965477 15 1 0 -10.085612 -1.933491 -1.984210 16 1 0 -10.536926 -1.956269 -0.217059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074764 0.000000 3 H 1.073503 1.824013 0.000000 4 C 1.316203 2.093133 2.092487 0.000000 5 H 2.070060 3.040359 2.414017 1.075601 0.000000 6 C 2.502033 2.758077 3.484823 1.509522 2.204219 7 H 2.622698 2.435251 3.692133 2.131322 3.066661 8 H 3.239956 3.573173 4.136910 2.138746 2.501038 9 C 3.528106 3.781024 4.422466 2.548680 2.947246 10 H 3.403610 3.542004 4.234280 2.751583 3.259435 11 H 4.392913 4.469712 5.360080 3.464598 3.929754 12 C 4.259943 4.810081 4.939682 3.091509 2.939455 13 H 4.018776 4.737648 4.491782 2.939456 2.520183 14 C 5.493126 6.028904 6.181213 4.259943 4.018776 15 H 6.181213 6.828505 6.747877 4.939682 4.491782 16 H 6.028904 6.425425 6.828505 4.810081 4.737648 6 7 8 9 10 6 C 0.000000 7 H 1.084398 0.000000 8 H 1.085108 1.754609 0.000000 9 C 1.556501 2.162913 2.159037 0.000000 10 H 2.159037 2.495371 3.042160 1.085108 0.000000 11 H 2.162913 2.429595 2.495371 1.084398 1.754609 12 C 2.548680 3.464598 2.751583 1.509522 2.138746 13 H 2.947246 3.929754 3.259435 2.204219 2.501038 14 C 3.528106 4.392913 3.403610 2.502033 3.239956 15 H 4.422466 5.360080 4.234281 3.484823 4.136909 16 H 3.781024 4.469712 3.542004 2.758077 3.573173 11 12 13 14 15 11 H 0.000000 12 C 2.131322 0.000000 13 H 3.066661 1.075601 0.000000 14 C 2.622698 1.316203 2.070060 0.000000 15 H 3.692133 2.092487 2.414017 1.073503 0.000000 16 H 2.435251 2.093133 3.040359 1.074764 1.824013 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.739643 -0.357714 0.194840 2 1 0 3.177850 0.583706 0.472008 3 1 0 3.358277 -1.225374 0.324709 4 6 0 1.518457 -0.440093 -0.289213 5 1 0 1.123352 -1.400026 -0.570885 6 6 0 0.599875 0.739814 -0.495806 7 1 0 1.159133 1.659406 -0.363515 8 1 0 0.206391 0.730241 -1.507013 9 6 0 -0.599875 0.739814 0.495806 10 1 0 -0.206391 0.730241 1.507013 11 1 0 -1.159133 1.659406 0.363515 12 6 0 -1.518457 -0.440093 0.289213 13 1 0 -1.123352 -1.400026 0.570885 14 6 0 -2.739643 -0.357714 -0.194840 15 1 0 -3.358277 -1.225374 -0.324709 16 1 0 -3.177850 0.583706 -0.472008 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0876742 1.6434254 1.5422263 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2991274727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000369 0.000000 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722833. 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) = -231.691502400 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0018 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 0.000210680 0.000443689 0.000231210 2 1 0.000023444 -0.000276539 0.000000346 3 1 0.000018261 -0.000375130 -0.000125335 4 6 -0.000858585 0.001192612 -0.000155546 5 1 0.000246138 -0.000476738 -0.000231291 6 6 0.000353712 -0.001255944 0.000189409 7 1 0.000019661 0.000141567 0.000179172 8 1 0.000048981 0.000089512 -0.000144654 9 6 -0.000493019 0.001185518 0.000299813 10 1 0.000039656 -0.000044695 -0.000166635 11 1 -0.000098840 -0.000181600 0.000098901 12 6 0.000901376 -0.001171002 0.000005295 13 1 -0.000125845 0.000537572 -0.000191177 14 6 -0.000266155 -0.000471759 -0.000036368 15 1 0.000021289 0.000395140 -0.000013573 16 1 -0.000040754 0.000267796 0.000060436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255944 RMS 0.000450733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543322 RMS 0.000196496 Search for a local minimum. Step number 5 out of a maximum of 78 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 4 5 DE= -2.18D-05 DEPred=-7.81D-05 R= 2.79D-01 Trust test= 2.79D-01 RLast= 1.77D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Eigenvalues --- 0.00204 0.00237 0.00254 0.01253 0.01777 Eigenvalues --- 0.02651 0.02681 0.02682 0.03496 0.03994 Eigenvalues --- 0.04645 0.05305 0.05360 0.09117 0.09491 Eigenvalues --- 0.12660 0.12731 0.14507 0.15933 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.20649 0.21991 Eigenvalues --- 0.22000 0.22707 0.27488 0.28519 0.29872 Eigenvalues --- 0.37122 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37302 0.37402 Eigenvalues --- 0.53930 0.61297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.10465211D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57971 0.45037 -0.03007 Iteration 1 RMS(Cart)= 0.01474975 RMS(Int)= 0.00005641 Iteration 2 RMS(Cart)= 0.00012997 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03101 0.00002 0.00026 -0.00021 0.00005 2.03106 R2 2.02863 -0.00005 0.00006 -0.00019 -0.00013 2.02850 R3 2.48726 0.00021 0.00038 -0.00014 0.00024 2.48750 R4 2.03259 0.00013 0.00019 -0.00006 0.00012 2.03272 R5 2.85258 0.00008 0.00012 0.00072 0.00084 2.85342 R6 2.04922 0.00019 0.00017 0.00020 0.00037 2.04959 R7 2.05056 0.00003 -0.00035 0.00045 0.00010 2.05065 R8 2.94136 -0.00050 0.00018 -0.00211 -0.00193 2.93943 R9 2.05056 0.00003 -0.00035 0.00045 0.00010 2.05065 R10 2.04922 0.00019 0.00017 0.00020 0.00037 2.04959 R11 2.85258 0.00008 0.00012 0.00072 0.00084 2.85342 R12 2.03259 0.00013 0.00019 -0.00006 0.00012 2.03272 R13 2.48726 0.00021 0.00038 -0.00014 0.00024 2.48750 R14 2.02863 -0.00005 0.00006 -0.00019 -0.00013 2.02850 R15 2.03101 0.00002 0.00026 -0.00021 0.00005 2.03106 A1 2.02842 0.00014 -0.00126 0.00228 0.00102 2.02944 A2 2.12699 -0.00002 0.00062 -0.00097 -0.00035 2.12664 A3 2.12772 -0.00011 0.00067 -0.00129 -0.00062 2.12710 A4 2.08631 -0.00002 0.00114 -0.00125 -0.00009 2.08622 A5 2.17245 -0.00013 0.00001 -0.00090 -0.00086 2.17159 A6 2.02441 0.00015 -0.00127 0.00217 0.00092 2.02533 A7 1.90956 0.00010 0.00167 -0.00062 0.00105 1.91060 A8 1.91910 -0.00013 -0.00113 -0.00004 -0.00117 1.91794 A9 1.96260 -0.00019 -0.00213 0.00083 -0.00130 1.96130 A10 1.88408 -0.00002 -0.00008 0.00049 0.00041 1.88449 A11 1.89632 0.00017 0.00161 0.00011 0.00172 1.89804 A12 1.89039 0.00008 0.00014 -0.00078 -0.00063 1.88976 A13 1.89039 0.00008 0.00014 -0.00078 -0.00063 1.88976 A14 1.89632 0.00017 0.00161 0.00011 0.00172 1.89804 A15 1.96260 -0.00019 -0.00213 0.00083 -0.00130 1.96130 A16 1.88408 -0.00002 -0.00008 0.00049 0.00041 1.88449 A17 1.91910 -0.00013 -0.00113 -0.00004 -0.00117 1.91794 A18 1.90956 0.00010 0.00167 -0.00062 0.00105 1.91060 A19 2.02441 0.00015 -0.00127 0.00217 0.00092 2.02533 A20 2.17245 -0.00013 0.00001 -0.00090 -0.00086 2.17159 A21 2.08631 -0.00002 0.00114 -0.00125 -0.00009 2.08622 A22 2.12772 -0.00011 0.00067 -0.00129 -0.00062 2.12710 A23 2.12699 -0.00002 0.00062 -0.00097 -0.00035 2.12664 A24 2.02842 0.00014 -0.00126 0.00228 0.00102 2.02944 D1 3.12262 0.00045 0.00767 0.00489 0.01254 3.13516 D2 -0.01236 0.00000 -0.00666 0.00205 -0.00460 -0.01696 D3 -0.00662 -0.00010 0.00037 0.00338 0.00373 -0.00288 D4 -3.14159 -0.00054 -0.01396 0.00054 -0.01340 3.12819 D5 0.18320 0.00028 0.01878 -0.00048 0.01831 0.20151 D6 2.24961 0.00024 0.01901 -0.00028 0.01875 2.26835 D7 -1.92564 0.00012 0.01699 -0.00074 0.01626 -1.90937 D8 -2.95199 -0.00015 0.00495 -0.00321 0.00172 -2.95027 D9 -0.88558 -0.00020 0.00518 -0.00301 0.00215 -0.88343 D10 1.22236 -0.00032 0.00316 -0.00347 -0.00033 1.22203 D11 0.99864 0.00005 0.01229 -0.00166 0.01064 1.00928 D12 3.04104 0.00016 0.01315 -0.00144 0.01171 3.05276 D13 -1.12572 0.00028 0.01498 -0.00161 0.01338 -1.11234 D14 -1.11778 -0.00008 0.01046 -0.00149 0.00897 -1.10881 D15 0.92462 0.00003 0.01132 -0.00128 0.01005 0.93467 D16 3.04104 0.00016 0.01315 -0.00144 0.01171 3.05276 D17 3.12301 -0.00018 0.00960 -0.00170 0.00790 3.13090 D18 -1.11778 -0.00008 0.01046 -0.00149 0.00897 -1.10881 D19 0.99864 0.00005 0.01229 -0.00166 0.01064 1.00928 D20 1.22236 -0.00032 0.00316 -0.00347 -0.00033 1.22203 D21 -1.92564 0.00012 0.01699 -0.00074 0.01626 -1.90937 D22 -0.88558 -0.00020 0.00517 -0.00301 0.00215 -0.88343 D23 2.24961 0.00024 0.01901 -0.00028 0.01875 2.26835 D24 -2.95199 -0.00015 0.00494 -0.00321 0.00172 -2.95027 D25 0.18320 0.00028 0.01878 -0.00048 0.01831 0.20151 D26 -3.14159 -0.00054 -0.01396 0.00054 -0.01340 3.12819 D27 -0.01236 0.00000 -0.00666 0.00205 -0.00460 -0.01696 D28 -0.00662 -0.00010 0.00037 0.00338 0.00373 -0.00288 D29 3.12262 0.00045 0.00767 0.00489 0.01254 3.13516 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.037225 0.001800 NO RMS Displacement 0.014833 0.001200 NO Predicted change in Energy=-2.820455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.548394 1.290613 0.674811 2 1 0 -5.300124 1.207089 1.717194 3 1 0 -4.781718 1.682103 0.033557 4 6 0 -6.728324 0.936176 0.211273 5 1 0 -6.939015 1.041159 -0.838321 6 6 0 -7.841055 0.364520 1.056869 7 1 0 -7.595202 0.483697 2.106486 8 1 0 -8.763729 0.902813 0.865860 9 6 0 -8.087994 -1.144080 0.769351 10 1 0 -7.162331 -1.680862 0.949866 11 1 0 -8.831311 -1.514789 1.466773 12 6 0 -8.557351 -1.390427 -0.644513 13 1 0 -7.827350 -1.232832 -1.418673 14 6 0 -9.776834 -1.764863 -0.969141 15 1 0 -10.070093 -1.916980 -1.990475 16 1 0 -10.533558 -1.938428 -0.225891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074791 0.000000 3 H 1.073435 1.824559 0.000000 4 C 1.316331 2.093070 2.092191 0.000000 5 H 2.070175 3.040420 2.413485 1.075667 0.000000 6 C 2.501982 2.757223 3.484643 1.509965 2.205280 7 H 2.624925 2.437668 3.694442 2.132616 3.068100 8 H 3.244267 3.579653 4.142032 2.138335 2.500591 9 C 3.519408 3.768105 4.411367 2.547080 2.946189 10 H 3.392656 3.520918 4.220956 2.753683 3.264487 11 H 4.390334 4.465491 5.354758 3.464977 3.927736 12 C 4.240567 4.788974 4.914837 3.080713 2.927316 13 H 3.993005 4.708900 4.458889 2.927316 2.509378 14 C 5.469755 6.007481 6.151273 4.240567 3.993005 15 H 6.151273 6.801413 6.709472 4.914837 4.458889 16 H 6.007481 6.407705 6.801413 4.788974 4.708900 6 7 8 9 10 6 C 0.000000 7 H 1.084594 0.000000 8 H 1.085160 1.755069 0.000000 9 C 1.555480 2.163430 2.157708 0.000000 10 H 2.157708 2.492081 3.040874 1.085160 0.000000 11 H 2.163430 2.435394 2.492081 1.084594 1.755069 12 C 2.547080 3.464977 2.753683 1.509965 2.138335 13 H 2.946189 3.927736 3.264487 2.205280 2.500591 14 C 3.519408 4.390334 3.392656 2.501982 3.244267 15 H 4.411367 5.354758 4.220956 3.484643 4.142032 16 H 3.768105 4.465491 3.520918 2.757223 3.579653 11 12 13 14 15 11 H 0.000000 12 C 2.132616 0.000000 13 H 3.068100 1.075667 0.000000 14 C 2.624925 1.316331 2.070175 0.000000 15 H 3.694442 2.092191 2.413485 1.073435 0.000000 16 H 2.437668 2.093070 3.040420 1.074791 1.824559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.727772 -0.365739 0.197012 2 1 0 3.166548 0.571425 0.487486 3 1 0 3.338313 -1.238325 0.331537 4 6 0 1.510925 -0.438644 -0.299672 5 1 0 1.110653 -1.395815 -0.583690 6 6 0 0.597440 0.747201 -0.497941 7 1 0 1.161479 1.664110 -0.365722 8 1 0 0.199127 0.741694 -1.507341 9 6 0 -0.597440 0.747201 0.497941 10 1 0 -0.199127 0.741694 1.507341 11 1 0 -1.161479 1.664110 0.365722 12 6 0 -1.510925 -0.438644 0.299672 13 1 0 -1.110653 -1.395815 0.583690 14 6 0 -2.727772 -0.365739 -0.197012 15 1 0 -3.338313 -1.238325 -0.331537 16 1 0 -3.166548 0.571425 -0.487486 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9406794 1.6560716 1.5525975 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4656550798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000134 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722833. 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) = -231.691529909 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0018 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 0.000112606 0.000016270 0.000064170 2 1 -0.000020612 0.000053390 0.000003133 3 1 0.000003632 -0.000033174 -0.000012173 4 6 -0.000125676 -0.000073294 0.000017623 5 1 -0.000043836 0.000057688 0.000005257 6 6 0.000010731 -0.000169364 -0.000100123 7 1 0.000020035 0.000067699 -0.000005127 8 1 0.000012058 0.000089875 0.000019706 9 6 0.000029995 0.000189958 -0.000042904 10 1 -0.000013781 -0.000090746 -0.000013658 11 1 -0.000009398 -0.000062321 -0.000032229 12 6 0.000092615 0.000056582 0.000098480 13 1 0.000038961 -0.000060156 0.000011867 14 6 -0.000127988 -0.000024053 -0.000010144 15 1 0.000000725 0.000035381 -0.000003131 16 1 0.000019932 -0.000053734 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189958 RMS 0.000064811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114956 RMS 0.000038438 Search for a local minimum. Step number 6 out of a maximum of 78 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 3 4 5 6 DE= -2.75D-05 DEPred=-2.82D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 2.4000D+00 1.8231D-01 Trust test= 9.75D-01 RLast= 6.08D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00203 0.00237 0.00250 0.01253 0.01825 Eigenvalues --- 0.02681 0.02681 0.02771 0.03494 0.04003 Eigenvalues --- 0.04702 0.05361 0.05362 0.09106 0.09254 Eigenvalues --- 0.12672 0.12722 0.14567 0.15947 0.15999 Eigenvalues --- 0.16000 0.16000 0.16027 0.20667 0.21990 Eigenvalues --- 0.22000 0.22584 0.27558 0.28519 0.29900 Eigenvalues --- 0.37094 0.37183 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37293 0.37390 Eigenvalues --- 0.53930 0.61241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.83961893D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81349 0.10549 0.09016 -0.00914 Iteration 1 RMS(Cart)= 0.00118620 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03106 -0.00001 0.00004 -0.00005 -0.00001 2.03105 R2 2.02850 0.00000 0.00004 -0.00004 -0.00001 2.02849 R3 2.48750 0.00011 0.00004 0.00016 0.00019 2.48770 R4 2.03272 0.00001 0.00001 0.00001 0.00003 2.03274 R5 2.85342 -0.00009 -0.00015 -0.00009 -0.00025 2.85317 R6 2.04959 0.00001 -0.00004 0.00007 0.00002 2.04961 R7 2.05065 0.00003 -0.00009 0.00016 0.00007 2.05073 R8 2.93943 0.00000 0.00042 -0.00047 -0.00005 2.93938 R9 2.05065 0.00003 -0.00009 0.00016 0.00007 2.05073 R10 2.04959 0.00001 -0.00004 0.00007 0.00002 2.04961 R11 2.85342 -0.00009 -0.00015 -0.00009 -0.00025 2.85317 R12 2.03272 0.00001 0.00001 0.00001 0.00003 2.03274 R13 2.48750 0.00011 0.00004 0.00016 0.00019 2.48770 R14 2.02850 0.00000 0.00004 -0.00004 -0.00001 2.02849 R15 2.03106 -0.00001 0.00004 -0.00005 -0.00001 2.03105 A1 2.02944 0.00001 -0.00044 0.00049 0.00005 2.02949 A2 2.12664 0.00001 0.00019 -0.00016 0.00003 2.12667 A3 2.12710 -0.00001 0.00025 -0.00034 -0.00009 2.12701 A4 2.08622 0.00002 0.00023 -0.00014 0.00009 2.08631 A5 2.17159 0.00000 0.00018 -0.00018 0.00000 2.17160 A6 2.02533 -0.00002 -0.00042 0.00032 -0.00009 2.02524 A7 1.91060 -0.00005 0.00012 -0.00049 -0.00036 1.91024 A8 1.91794 -0.00005 -0.00001 -0.00040 -0.00041 1.91753 A9 1.96130 0.00003 -0.00014 0.00028 0.00014 1.96144 A10 1.88449 -0.00002 -0.00010 -0.00020 -0.00030 1.88418 A11 1.89804 0.00004 -0.00003 0.00042 0.00039 1.89844 A12 1.88976 0.00006 0.00015 0.00039 0.00054 1.89030 A13 1.88976 0.00006 0.00015 0.00039 0.00054 1.89030 A14 1.89804 0.00004 -0.00003 0.00042 0.00039 1.89844 A15 1.96130 0.00003 -0.00014 0.00028 0.00014 1.96144 A16 1.88449 -0.00002 -0.00010 -0.00020 -0.00030 1.88418 A17 1.91794 -0.00005 -0.00001 -0.00040 -0.00041 1.91753 A18 1.91060 -0.00005 0.00012 -0.00049 -0.00036 1.91024 A19 2.02533 -0.00002 -0.00042 0.00032 -0.00009 2.02524 A20 2.17159 0.00000 0.00018 -0.00018 0.00000 2.17160 A21 2.08622 0.00002 0.00023 -0.00014 0.00009 2.08631 A22 2.12710 -0.00001 0.00025 -0.00034 -0.00009 2.12701 A23 2.12664 0.00001 0.00019 -0.00016 0.00003 2.12667 A24 2.02944 0.00001 -0.00044 0.00049 0.00005 2.02949 D1 3.13516 -0.00006 -0.00082 -0.00096 -0.00178 3.13338 D2 -0.01696 -0.00004 -0.00041 -0.00058 -0.00099 -0.01794 D3 -0.00288 -0.00004 -0.00064 -0.00077 -0.00141 -0.00429 D4 3.12819 -0.00002 -0.00023 -0.00039 -0.00062 3.12757 D5 0.20151 0.00003 -0.00025 0.00012 -0.00013 0.20139 D6 2.26835 -0.00006 -0.00030 -0.00066 -0.00096 2.26739 D7 -1.90937 0.00000 -0.00020 -0.00026 -0.00046 -1.90984 D8 -2.95027 0.00005 0.00016 0.00048 0.00064 -2.94963 D9 -0.88343 -0.00004 0.00010 -0.00030 -0.00019 -0.88362 D10 1.22203 0.00002 0.00020 0.00010 0.00030 1.22233 D11 1.00928 -0.00001 0.00032 0.00130 0.00162 1.01090 D12 3.05276 0.00002 0.00027 0.00150 0.00177 3.05453 D13 -1.11234 0.00000 0.00032 0.00136 0.00167 -1.11067 D14 -1.10881 0.00001 0.00027 0.00144 0.00171 -1.10709 D15 0.93467 0.00003 0.00022 0.00164 0.00186 0.93653 D16 3.05276 0.00002 0.00027 0.00150 0.00177 3.05453 D17 3.13090 -0.00002 0.00032 0.00124 0.00156 3.13246 D18 -1.10881 0.00001 0.00027 0.00144 0.00171 -1.10709 D19 1.00928 -0.00001 0.00032 0.00130 0.00162 1.01090 D20 1.22203 0.00002 0.00020 0.00010 0.00030 1.22233 D21 -1.90937 0.00000 -0.00020 -0.00026 -0.00046 -1.90984 D22 -0.88343 -0.00004 0.00010 -0.00030 -0.00019 -0.88362 D23 2.26835 -0.00006 -0.00030 -0.00066 -0.00096 2.26739 D24 -2.95027 0.00005 0.00016 0.00048 0.00064 -2.94963 D25 0.20151 0.00003 -0.00025 0.00012 -0.00013 0.20139 D26 3.12819 -0.00002 -0.00023 -0.00039 -0.00062 3.12757 D27 -0.01696 -0.00004 -0.00041 -0.00058 -0.00099 -0.01794 D28 -0.00288 -0.00004 -0.00064 -0.00077 -0.00141 -0.00429 D29 3.13516 -0.00006 -0.00082 -0.00096 -0.00178 3.13338 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003207 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-5.490937D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.548506 1.290543 0.674053 2 1 0 -5.299803 1.207870 1.716394 3 1 0 -4.782150 1.681547 0.032127 4 6 0 -6.728821 0.936025 0.211269 5 1 0 -6.940572 1.041659 -0.838061 6 6 0 -7.840860 0.364349 1.057527 7 1 0 -7.593912 0.483582 2.106894 8 1 0 -8.763288 0.903508 0.867557 9 6 0 -8.088512 -1.144073 0.769831 10 1 0 -7.163533 -1.681941 0.950839 11 1 0 -8.832630 -1.514689 1.466468 12 6 0 -8.556936 -1.390317 -0.644220 13 1 0 -7.826120 -1.233497 -1.417787 14 6 0 -9.776353 -1.764607 -0.969683 15 1 0 -10.069027 -1.916104 -1.991272 16 1 0 -10.533360 -1.938947 -0.226913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074785 0.000000 3 H 1.073431 1.824579 0.000000 4 C 1.316433 2.093178 2.092229 0.000000 5 H 2.070334 3.040558 2.413601 1.075681 0.000000 6 C 2.501955 2.757282 3.484561 1.509833 2.205112 7 H 2.624482 2.437216 3.694020 2.132248 3.067745 8 H 3.243774 3.578951 4.141588 2.137950 2.500103 9 C 3.519682 3.768888 4.411391 2.547069 2.946270 10 H 3.394199 3.522864 4.222330 2.754938 3.266171 11 H 4.391210 4.467175 5.355338 3.465189 3.927551 12 C 4.239753 4.788735 4.913533 3.079891 2.926553 13 H 3.991754 4.708040 4.457072 2.926553 2.509305 14 C 5.469050 6.007506 6.149932 4.239753 3.991754 15 H 6.149932 6.800845 6.707332 4.913533 4.457072 16 H 6.007506 6.408512 6.800845 4.788735 4.708040 6 7 8 9 10 6 C 0.000000 7 H 1.084606 0.000000 8 H 1.085197 1.754917 0.000000 9 C 1.555454 2.163706 2.158115 0.000000 10 H 2.158115 2.492224 3.041496 1.085197 0.000000 11 H 2.163706 2.436730 2.492224 1.084606 1.754917 12 C 2.547069 3.465189 2.754938 1.509833 2.137950 13 H 2.946270 3.927551 3.266171 2.205112 2.500103 14 C 3.519682 4.391210 3.394199 2.501955 3.243774 15 H 4.411391 5.355338 4.222330 3.484561 4.141588 16 H 3.768888 4.467175 3.522864 2.757282 3.578951 11 12 13 14 15 11 H 0.000000 12 C 2.132248 0.000000 13 H 3.067745 1.075681 0.000000 14 C 2.624482 1.316433 2.070334 0.000000 15 H 3.694020 2.092229 2.413601 1.073431 0.000000 16 H 2.437216 2.093178 3.040558 1.074785 1.824579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.727409 -0.366436 0.197141 2 1 0 3.166992 0.570454 0.487257 3 1 0 3.337208 -1.239508 0.331842 4 6 0 1.510489 -0.438506 -0.299758 5 1 0 1.109945 -1.395228 -0.584957 6 6 0 0.597708 0.747784 -0.497599 7 1 0 1.162497 1.664149 -0.364712 8 1 0 0.200489 0.743081 -1.507474 9 6 0 -0.597708 0.747784 0.497599 10 1 0 -0.200489 0.743081 1.507474 11 1 0 -1.162497 1.664149 0.364712 12 6 0 -1.510489 -0.438506 0.299758 13 1 0 -1.109945 -1.395228 0.584957 14 6 0 -2.727409 -0.366436 -0.197141 15 1 0 -3.337208 -1.239508 -0.331842 16 1 0 -3.166992 0.570454 -0.487257 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9344886 1.6565136 1.5528027 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4681081741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Cope_1_5_hexadiene_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530323 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0018 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 -0.000016313 0.000001169 -0.000008146 2 1 -0.000000450 -0.000014468 -0.000006302 3 1 -0.000005315 0.000010328 -0.000002051 4 6 0.000037689 0.000011162 0.000014214 5 1 0.000007797 -0.000007770 0.000000675 6 6 -0.000007927 -0.000079792 -0.000023808 7 1 -0.000005586 0.000001323 0.000006633 8 1 -0.000016206 0.000001407 0.000005952 9 6 0.000013128 0.000082422 0.000005543 10 1 0.000010849 -0.000004115 0.000012861 11 1 0.000001434 -0.000003423 0.000007949 12 6 -0.000038658 -0.000011653 -0.000010810 13 1 -0.000007577 0.000007882 -0.000001449 14 6 0.000018209 -0.000000208 0.000001486 15 1 0.000006362 -0.000009801 -0.000001624 16 1 0.000002565 0.000015536 -0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082422 RMS 0.000020376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077704 RMS 0.000012711 Search for a local minimum. Step number 7 out of a maximum of 78 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 3 4 5 6 7 DE= -4.14D-07 DEPred=-5.49D-07 R= 7.54D-01 Trust test= 7.54D-01 RLast= 6.67D-03 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 0 Eigenvalues --- 0.00203 0.00237 0.00259 0.01253 0.01819 Eigenvalues --- 0.02681 0.02681 0.03298 0.03507 0.04001 Eigenvalues --- 0.04699 0.05258 0.05359 0.09109 0.09430 Eigenvalues --- 0.12724 0.12727 0.14471 0.15939 0.16000 Eigenvalues --- 0.16000 0.16000 0.16040 0.20540 0.21990 Eigenvalues --- 0.22000 0.22252 0.27908 0.28519 0.31127 Eigenvalues --- 0.36987 0.37179 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37256 0.37288 0.37351 Eigenvalues --- 0.53930 0.62449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.25455841D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92634 0.10430 -0.01355 -0.01967 0.00258 Iteration 1 RMS(Cart)= 0.00032454 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 -0.00001 -0.00001 -0.00001 -0.00001 2.03103 R2 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 R3 2.48770 -0.00003 -0.00003 0.00000 -0.00002 2.48767 R4 2.03274 0.00000 -0.00001 0.00000 0.00000 2.03274 R5 2.85317 0.00002 0.00005 -0.00002 0.00003 2.85320 R6 2.04961 0.00001 0.00000 0.00001 0.00001 2.04962 R7 2.05073 0.00001 0.00001 0.00003 0.00004 2.05077 R8 2.93938 -0.00008 -0.00007 -0.00018 -0.00025 2.93913 R9 2.05073 0.00001 0.00001 0.00003 0.00004 2.05077 R10 2.04961 0.00001 0.00000 0.00001 0.00001 2.04962 R11 2.85317 0.00002 0.00005 -0.00002 0.00003 2.85320 R12 2.03274 0.00000 -0.00001 0.00000 0.00000 2.03274 R13 2.48770 -0.00003 -0.00003 0.00000 -0.00002 2.48767 R14 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 R15 2.03105 -0.00001 -0.00001 -0.00001 -0.00001 2.03103 A1 2.02949 0.00001 0.00008 -0.00004 0.00004 2.02953 A2 2.12667 0.00000 -0.00004 0.00003 -0.00002 2.12666 A3 2.12701 0.00000 -0.00004 0.00002 -0.00002 2.12699 A4 2.08631 -0.00001 -0.00005 0.00001 -0.00004 2.08627 A5 2.17160 0.00001 -0.00003 0.00008 0.00004 2.17164 A6 2.02524 0.00000 0.00009 -0.00009 0.00000 2.02524 A7 1.91024 0.00000 -0.00001 -0.00004 -0.00005 1.91020 A8 1.91753 0.00000 0.00005 0.00000 0.00004 1.91757 A9 1.96144 0.00001 0.00002 0.00007 0.00010 1.96154 A10 1.88418 0.00000 0.00004 -0.00014 -0.00010 1.88408 A11 1.89844 -0.00001 -0.00003 0.00002 -0.00002 1.89842 A12 1.89030 -0.00001 -0.00007 0.00009 0.00002 1.89032 A13 1.89030 -0.00001 -0.00007 0.00009 0.00002 1.89032 A14 1.89844 -0.00001 -0.00003 0.00002 -0.00002 1.89842 A15 1.96144 0.00001 0.00002 0.00007 0.00010 1.96154 A16 1.88418 0.00000 0.00004 -0.00014 -0.00010 1.88408 A17 1.91753 0.00000 0.00005 0.00000 0.00004 1.91757 A18 1.91024 0.00000 -0.00001 -0.00004 -0.00005 1.91020 A19 2.02524 0.00000 0.00009 -0.00009 0.00000 2.02524 A20 2.17160 0.00001 -0.00003 0.00008 0.00004 2.17164 A21 2.08631 -0.00001 -0.00005 0.00001 -0.00004 2.08627 A22 2.12701 0.00000 -0.00004 0.00002 -0.00002 2.12699 A23 2.12667 0.00000 -0.00004 0.00003 -0.00002 2.12666 A24 2.02949 0.00001 0.00008 -0.00004 0.00004 2.02953 D1 3.13338 0.00001 0.00019 0.00015 0.00033 3.13371 D2 -0.01794 0.00001 0.00020 0.00016 0.00035 -0.01759 D3 -0.00429 0.00001 0.00021 -0.00002 0.00019 -0.00410 D4 3.12757 0.00001 0.00022 0.00000 0.00021 3.12778 D5 0.20139 0.00000 -0.00001 0.00012 0.00011 0.20150 D6 2.26739 0.00000 0.00006 -0.00008 -0.00001 2.26738 D7 -1.90984 0.00000 0.00002 0.00008 0.00010 -1.90974 D8 -2.94963 0.00000 0.00000 0.00013 0.00013 -2.94950 D9 -0.88362 0.00000 0.00007 -0.00006 0.00001 -0.88361 D10 1.22233 0.00000 0.00003 0.00009 0.00012 1.22246 D11 1.01090 0.00000 -0.00027 -0.00005 -0.00032 1.01058 D12 3.05453 -0.00001 -0.00027 -0.00016 -0.00044 3.05409 D13 -1.11067 -0.00001 -0.00029 -0.00015 -0.00045 -1.11111 D14 -1.10709 0.00000 -0.00025 -0.00006 -0.00031 -1.10740 D15 0.93653 -0.00001 -0.00026 -0.00017 -0.00043 0.93611 D16 3.05453 -0.00001 -0.00027 -0.00016 -0.00044 3.05409 D17 3.13246 0.00001 -0.00024 0.00005 -0.00019 3.13227 D18 -1.10709 0.00000 -0.00025 -0.00006 -0.00031 -1.10740 D19 1.01090 0.00000 -0.00027 -0.00005 -0.00032 1.01058 D20 1.22233 0.00000 0.00003 0.00009 0.00012 1.22246 D21 -1.90984 0.00000 0.00002 0.00008 0.00010 -1.90974 D22 -0.88362 0.00000 0.00007 -0.00006 0.00001 -0.88361 D23 2.26739 0.00000 0.00006 -0.00008 -0.00001 2.26738 D24 -2.94963 0.00000 0.00000 0.00013 0.00013 -2.94950 D25 0.20139 0.00000 -0.00001 0.00012 0.00011 0.20150 D26 3.12757 0.00001 0.00022 0.00000 0.00021 3.12778 D27 -0.01794 0.00001 0.00020 0.00016 0.00035 -0.01759 D28 -0.00429 0.00001 0.00021 -0.00002 0.00019 -0.00410 D29 3.13338 0.00001 0.00019 0.00015 0.00033 3.13371 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000813 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-3.041512D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5555 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0852 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0846 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2813 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8494 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.869 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5369 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4233 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0376 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4489 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8661 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3823 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9558 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7723 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3062 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3062 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7723 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3823 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9558 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8661 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4489 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0376 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4233 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5369 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.869 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8494 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2813 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.5294 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0282 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2459 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1965 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 11.5386 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 129.912 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -109.4257 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -169.0013 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -50.6278 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 70.0344 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.9202 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 175.0115 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -63.6366 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -63.4318 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 53.6595 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 175.0115 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.4769 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -63.4318 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.9202 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 70.0344 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -109.4257 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -50.6278 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 129.912 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -169.0013 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 11.5386 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.1965 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.0282 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.2459 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.5294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.548506 1.290543 0.674053 2 1 0 -5.299803 1.207870 1.716394 3 1 0 -4.782150 1.681547 0.032127 4 6 0 -6.728821 0.936025 0.211269 5 1 0 -6.940572 1.041659 -0.838061 6 6 0 -7.840860 0.364349 1.057527 7 1 0 -7.593912 0.483582 2.106894 8 1 0 -8.763288 0.903508 0.867557 9 6 0 -8.088512 -1.144073 0.769831 10 1 0 -7.163533 -1.681941 0.950839 11 1 0 -8.832630 -1.514689 1.466468 12 6 0 -8.556936 -1.390317 -0.644220 13 1 0 -7.826120 -1.233497 -1.417787 14 6 0 -9.776353 -1.764607 -0.969683 15 1 0 -10.069027 -1.916104 -1.991272 16 1 0 -10.533360 -1.938947 -0.226913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074785 0.000000 3 H 1.073431 1.824579 0.000000 4 C 1.316433 2.093178 2.092229 0.000000 5 H 2.070334 3.040558 2.413601 1.075681 0.000000 6 C 2.501955 2.757282 3.484561 1.509833 2.205112 7 H 2.624482 2.437216 3.694020 2.132248 3.067745 8 H 3.243774 3.578951 4.141588 2.137950 2.500103 9 C 3.519682 3.768888 4.411391 2.547069 2.946270 10 H 3.394199 3.522864 4.222330 2.754938 3.266171 11 H 4.391210 4.467175 5.355338 3.465189 3.927551 12 C 4.239753 4.788735 4.913533 3.079891 2.926553 13 H 3.991754 4.708040 4.457072 2.926553 2.509305 14 C 5.469050 6.007506 6.149932 4.239753 3.991754 15 H 6.149932 6.800845 6.707332 4.913533 4.457072 16 H 6.007506 6.408512 6.800845 4.788735 4.708040 6 7 8 9 10 6 C 0.000000 7 H 1.084606 0.000000 8 H 1.085197 1.754917 0.000000 9 C 1.555454 2.163706 2.158115 0.000000 10 H 2.158115 2.492224 3.041496 1.085197 0.000000 11 H 2.163706 2.436730 2.492224 1.084606 1.754917 12 C 2.547069 3.465189 2.754938 1.509833 2.137950 13 H 2.946270 3.927551 3.266171 2.205112 2.500103 14 C 3.519682 4.391210 3.394199 2.501955 3.243774 15 H 4.411391 5.355338 4.222330 3.484561 4.141588 16 H 3.768888 4.467175 3.522864 2.757282 3.578951 11 12 13 14 15 11 H 0.000000 12 C 2.132248 0.000000 13 H 3.067745 1.075681 0.000000 14 C 2.624482 1.316433 2.070334 0.000000 15 H 3.694020 2.092229 2.413601 1.073431 0.000000 16 H 2.437216 2.093178 3.040558 1.074785 1.824579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.727409 -0.366436 0.197141 2 1 0 3.166992 0.570454 0.487257 3 1 0 3.337208 -1.239508 0.331842 4 6 0 1.510489 -0.438506 -0.299758 5 1 0 1.109945 -1.395228 -0.584957 6 6 0 0.597708 0.747784 -0.497599 7 1 0 1.162497 1.664149 -0.364712 8 1 0 0.200489 0.743081 -1.507474 9 6 0 -0.597708 0.747784 0.497599 10 1 0 -0.200489 0.743081 1.507474 11 1 0 -1.162497 1.664149 0.364712 12 6 0 -1.510489 -0.438506 0.299758 13 1 0 -1.109945 -1.395228 0.584957 14 6 0 -2.727409 -0.366436 -0.197141 15 1 0 -3.337208 -1.239508 -0.331842 16 1 0 -3.166992 0.570454 -0.487257 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9344886 1.6565136 1.5528027 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09949 -1.05163 -0.97615 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61204 Alpha occ. eigenvalues -- -0.56498 -0.55841 -0.53459 -0.50903 -0.47434 Alpha occ. eigenvalues -- -0.45906 -0.37321 -0.35203 Alpha virt. eigenvalues -- 0.18511 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33532 0.34624 0.36228 0.37543 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45082 0.49783 0.52815 Alpha virt. eigenvalues -- 0.58399 0.61656 0.85087 0.89120 0.94307 Alpha virt. eigenvalues -- 0.94644 0.98752 1.01037 1.02238 1.03406 Alpha virt. eigenvalues -- 1.09217 1.09382 1.11378 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20946 1.28286 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39432 1.41412 1.43198 Alpha virt. eigenvalues -- 1.43666 1.45675 1.63142 1.64858 1.67817 Alpha virt. eigenvalues -- 1.72743 1.76908 1.99123 2.09017 2.35747 Alpha virt. eigenvalues -- 2.49756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196560 0.399739 0.396480 0.541315 -0.041772 -0.081041 2 H 0.399739 0.469890 -0.021695 -0.054862 0.002279 -0.001878 3 H 0.396480 -0.021695 0.466168 -0.051304 -0.001996 0.002588 4 C 0.541315 -0.054862 -0.051304 5.292946 0.398315 0.269553 5 H -0.041772 0.002279 -0.001996 0.398315 0.454042 -0.038321 6 C -0.081041 -0.001878 0.002588 0.269553 -0.038321 5.452853 7 H 0.001129 0.002309 0.000060 -0.050738 0.002159 0.391612 8 H 0.001477 0.000056 -0.000060 -0.046038 -0.000701 0.382221 9 C 0.000614 0.000052 -0.000067 -0.089704 -0.000602 0.249767 10 H 0.001359 0.000085 -0.000012 -0.000132 0.000242 -0.048016 11 H -0.000035 -0.000002 0.000001 0.003775 -0.000032 -0.039378 12 C 0.000114 0.000000 0.000002 0.000227 0.001727 -0.089704 13 H 0.000110 0.000000 -0.000002 0.001727 0.000276 -0.000602 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000614 15 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001129 0.001477 0.000614 0.001359 -0.000035 0.000114 2 H 0.002309 0.000056 0.000052 0.000085 -0.000002 0.000000 3 H 0.000060 -0.000060 -0.000067 -0.000012 0.000001 0.000002 4 C -0.050738 -0.046038 -0.089704 -0.000132 0.003775 0.000227 5 H 0.002159 -0.000701 -0.000602 0.000242 -0.000032 0.001727 6 C 0.391612 0.382221 0.249767 -0.048016 -0.039378 -0.089704 7 H 0.496387 -0.022046 -0.039378 -0.000591 -0.002235 0.003775 8 H -0.022046 0.503025 -0.048016 0.003400 -0.000591 -0.000132 9 C -0.039378 -0.048016 5.452853 0.382221 0.391612 0.269553 10 H -0.000591 0.003400 0.382221 0.503025 -0.022046 -0.046038 11 H -0.002235 -0.000591 0.391612 -0.022046 0.496387 -0.050738 12 C 0.003775 -0.000132 0.269553 -0.046038 -0.050738 5.292946 13 H -0.000032 0.000242 -0.038321 -0.000701 0.002159 0.398315 14 C -0.000035 0.001359 -0.081041 0.001477 0.001129 0.541315 15 H 0.000001 -0.000012 0.002588 -0.000060 0.000060 -0.051304 16 H -0.000002 0.000085 -0.001878 0.000056 0.002309 -0.054862 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000002 0.000000 0.000000 0.000000 4 C 0.001727 0.000114 0.000002 0.000000 5 H 0.000276 0.000110 -0.000002 0.000000 6 C -0.000602 0.000614 -0.000067 0.000052 7 H -0.000032 -0.000035 0.000001 -0.000002 8 H 0.000242 0.001359 -0.000012 0.000085 9 C -0.038321 -0.081041 0.002588 -0.001878 10 H -0.000701 0.001477 -0.000060 0.000056 11 H 0.002159 0.001129 0.000060 0.002309 12 C 0.398315 0.541315 -0.051304 -0.054862 13 H 0.454042 -0.041772 -0.001996 0.002279 14 C -0.041772 5.196560 0.396480 0.399739 15 H -0.001996 0.396480 0.466168 -0.021695 16 H 0.002279 0.399739 -0.021695 0.469890 Mulliken charges: 1 1 C -0.416049 2 H 0.204026 3 H 0.209838 4 C -0.215196 5 H 0.224276 6 C -0.450252 7 H 0.217624 8 H 0.225733 9 C -0.450252 10 H 0.225733 11 H 0.217624 12 C -0.215196 13 H 0.224276 14 C -0.416049 15 H 0.209838 16 H 0.204026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002184 4 C 0.009080 6 C -0.006896 9 C -0.006896 12 C 0.009080 14 C -0.002184 Electronic spatial extent (au): = 815.8139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8390 YY= -36.5657 ZZ= -41.5246 XY= 0.0000 XZ= 2.1789 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1375 YY= 2.4107 ZZ= -2.5482 XY= 0.0000 XZ= 2.1789 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6810 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.4846 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.2941 YYZ= 0.0000 XYZ= 0.7448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3110 YYYY= -147.3272 ZZZZ= -92.3646 XXXY= 0.0000 XXXZ= 35.2149 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2367 ZZZY= 0.0000 XXYY= -156.3632 XXZZ= -180.4042 YYZZ= -42.7062 XXYZ= 0.0000 YYXZ= 1.9414 ZZXY= 0.0000 N-N= 2.164681081741D+02 E-N=-9.711231002193D+02 KE= 2.312813125453D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RHF|3-21G|C6H10|ZH2613|18-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-5.5485055918,1.2905434135,0.6740532386|H,-5.299803 104,1.2078699268,1.7163943017|H,-4.78215033,1.6815474775,0.0321274674| C,-6.7288208908,0.9360247485,0.2112690649|H,-6.9405720193,1.0416588252 ,-0.8380609956|C,-7.8408604549,0.3643493383,1.0575266385|H,-7.59391230 91,0.4835821772,2.1068935593|H,-8.7632883349,0.9035079399,0.8675573458 |C,-8.0885123803,-1.1440727731,0.7698313259|H,-7.1635328365,-1.6819411 798,0.9508394591|H,-8.8326300827,-1.5146889477,1.4664684531|C,-8.55693 57032,-1.3903171621,-0.6442195707|H,-7.8261198737,-1.2334970809,-1.417 7868657|C,-9.7763525946,-1.7646067352,-0.9696833026|H,-10.0690269594,- 1.9161039897,-1.9912720453|H,-10.5333602946,-1.9389470886,-0.226913144 3||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6915303|RMSD=3.251e-009| RMSF=2.038e-005|Dipole=-0.0136708,-0.0069123,0.0480102|Quadrupole=0.92 38403,-2.6153954,1.691555,0.7445545,-0.1400898,-0.4225927|PG=C01 [X(C6 H10)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 14:03:41 2016.