Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12604. 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_lowest3 .chk Default route: MaxDisk=10GB --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.78661 1.97386 -0.90649 H -0.31259 2.15539 0.03545 H -1.24212 2.87663 -1.25639 C -1.86447 0.88697 -0.73773 H -2.51863 1.15505 0.06545 H -1.39548 -0.04942 -0.51837 C -2.67583 0.76196 -2.04068 H -3.20547 1.60877 -2.42445 C -2.71901 -0.42059 -2.7012 H -3.28275 -0.50745 -3.6065 H -2.18938 -1.2674 -2.31743 C 0.26462 1.50019 -1.92735 H -0.02084 1.3127 -2.94138 C 1.55126 1.32084 -1.5414 H 2.28166 0.99173 -2.2507 H 1.83673 1.50833 -0.52737 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 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) 52.3 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -67.7 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 172.3 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -67.7 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 172.3 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 52.3 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 172.3 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 52.3 estimate D2E/DX2 ! ! D9 D(12,1,4,7) -67.7 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -177.2 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 2.8 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -57.2 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 122.8 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 62.8 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -117.2 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -59.2 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 120.8 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 60.8 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -119.2 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -179.2 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 0.8 estimate D2E/DX2 ! ! D22 D(4,7,9,10) 179.9999 estimate D2E/DX2 ! ! D23 D(4,7,9,11) 0.0001 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -0.0001 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -179.9999 estimate D2E/DX2 ! ! D26 D(1,12,14,15) -180.0 estimate D2E/DX2 ! ! D27 D(1,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 180.0 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 -0.786607 1.973864 -0.906491 2 1 0 -0.312585 2.155388 0.035450 3 1 0 -1.242122 2.876625 -1.256388 4 6 0 -1.864471 0.886974 -0.737733 5 1 0 -2.518629 1.155052 0.065454 6 1 0 -1.395481 -0.049418 -0.518374 7 6 0 -2.675830 0.761956 -2.040679 8 1 0 -3.205471 1.608772 -2.424454 9 6 0 -2.719015 -0.420588 -2.701203 10 1 0 -3.282752 -0.507451 -3.606495 11 1 0 -2.189375 -1.267404 -2.317426 12 6 0 0.264623 1.500194 -1.927351 13 1 0 -0.020845 1.312698 -2.941379 14 6 0 1.551261 1.320835 -1.541397 15 1 0 2.281660 0.991728 -2.250696 16 1 0 1.836728 1.508332 -0.527369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.422437 2.518045 1.070000 0.000000 6 H 2.148263 2.518045 3.021575 1.070000 1.747303 7 C 2.514809 3.440478 2.672538 1.540000 2.148263 8 H 2.878959 3.836496 2.612770 2.272510 2.622453 9 C 3.562105 4.462714 3.891056 2.509019 3.190170 10 H 4.435954 5.401515 4.597733 3.490808 4.102562 11 H 3.803198 4.557836 4.381332 2.691159 3.413916 12 C 1.540000 2.148263 2.148263 2.514809 3.440478 13 H 2.272510 3.107531 2.603187 2.904523 3.912139 14 C 2.509019 2.580086 3.210093 3.535722 4.378751 15 H 3.490808 3.648380 4.118073 4.414797 5.332355 16 H 2.691159 2.314086 3.447175 3.758884 4.409692 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.107861 1.070000 0.000000 9 C 2.579583 1.355200 2.105120 0.000000 10 H 3.648024 2.105120 2.425200 1.070000 0.000000 11 H 2.313082 2.105120 3.052261 1.070000 1.853294 12 C 2.672538 3.033826 3.507199 3.631851 4.408405 13 H 3.100958 2.857189 3.239863 3.215912 3.794122 14 C 3.406972 4.293009 4.846565 4.755308 5.565514 15 H 4.195985 4.967254 5.524449 5.215778 5.920170 16 H 3.588014 4.817714 5.388208 5.403802 6.305036 11 12 13 14 15 11 H 0.000000 12 C 3.719390 0.000000 13 H 3.427648 1.070000 0.000000 14 C 4.614495 1.355200 2.105120 0.000000 15 H 5.009819 2.105120 2.425200 1.070000 0.000000 16 H 5.207545 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 0.697112 0.986992 -0.267058 2 1 0 1.377165 1.631525 0.249668 3 1 0 0.518473 1.371102 -1.249630 4 6 0 -0.632647 0.917606 0.506586 5 1 0 -0.987699 1.909198 0.695222 6 1 0 -0.478319 0.411113 1.436397 7 6 0 -1.673516 0.150039 -0.329496 8 1 0 -1.945979 0.504873 -1.301482 9 6 0 -2.244394 -0.974832 0.165812 10 1 0 -2.967595 -1.508141 -0.415103 11 1 0 -1.971931 -1.329666 1.137798 12 6 0 1.305210 -0.424096 -0.370231 13 1 0 0.782638 -1.194610 -0.897608 14 6 0 2.502196 -0.689966 0.206921 15 1 0 2.924707 -1.670398 0.135235 16 1 0 3.024769 0.080548 0.734298 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7556443 1.9801182 1.7010935 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 217.3883014642 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= 1.04D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723055. 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) = -231.684247088 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -- -11.17860 -11.17373 -11.16572 -11.16557 -11.16149 Alpha occ. eigenvalues -- -11.15701 -1.09514 -1.03739 -0.97065 -0.85796 Alpha occ. eigenvalues -- -0.76884 -0.75196 -0.65152 -0.63471 -0.59418 Alpha occ. eigenvalues -- -0.59310 -0.54936 -0.52648 -0.50792 -0.47472 Alpha occ. eigenvalues -- -0.46599 -0.35916 -0.34607 Alpha virt. eigenvalues -- 0.17892 0.18794 0.29468 0.29791 0.30503 Alpha virt. eigenvalues -- 0.31225 0.33002 0.36238 0.37089 0.37572 Alpha virt. eigenvalues -- 0.38120 0.38911 0.43584 0.49439 0.50692 Alpha virt. eigenvalues -- 0.57711 0.58519 0.87370 0.88733 0.94912 Alpha virt. eigenvalues -- 0.95736 0.97179 1.01572 1.01930 1.03080 Alpha virt. eigenvalues -- 1.08669 1.09565 1.09755 1.10062 1.13876 Alpha virt. eigenvalues -- 1.16738 1.19313 1.29992 1.32545 1.35500 Alpha virt. eigenvalues -- 1.35992 1.39069 1.39372 1.40159 1.44616 Alpha virt. eigenvalues -- 1.45708 1.52653 1.57877 1.64249 1.65132 Alpha virt. eigenvalues -- 1.75794 1.78084 2.00348 2.08582 2.32165 Alpha virt. eigenvalues -- 2.48217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464262 0.394897 0.384305 0.235531 -0.045406 -0.043135 2 H 0.394897 0.484444 -0.021988 -0.040160 -0.002050 -0.000604 3 H 0.384305 -0.021988 0.507458 -0.048275 -0.000385 0.003309 4 C 0.235531 -0.040160 -0.048275 5.457884 0.385200 0.390443 5 H -0.045406 -0.002050 -0.000385 0.385200 0.499382 -0.021192 6 H -0.043135 -0.000604 0.003309 0.390443 -0.021192 0.481094 7 C -0.097114 0.003858 -0.002234 0.281708 -0.045533 -0.046142 8 H -0.000360 -0.000027 0.001717 -0.031676 -0.000086 0.001693 9 C 0.001439 -0.000062 0.000162 -0.084489 0.000979 0.001139 10 H -0.000083 0.000001 0.000001 0.002686 -0.000062 0.000096 11 H 0.000025 -0.000001 0.000005 -0.001919 0.000091 0.002159 12 C 0.279678 -0.045995 -0.046500 -0.098212 0.004348 -0.000482 13 H -0.031223 0.001662 -0.000003 -0.001017 0.000010 0.000289 14 C -0.085318 0.001004 0.001186 0.000978 -0.000040 0.001295 15 H 0.002696 0.000090 -0.000063 -0.000078 0.000001 -0.000014 16 H -0.001911 0.002260 0.000098 0.000042 -0.000002 0.000075 7 8 9 10 11 12 1 C -0.097114 -0.000360 0.001439 -0.000083 0.000025 0.279678 2 H 0.003858 -0.000027 -0.000062 0.000001 -0.000001 -0.045995 3 H -0.002234 0.001717 0.000162 0.000001 0.000005 -0.046500 4 C 0.281708 -0.031676 -0.084489 0.002686 -0.001919 -0.098212 5 H -0.045533 -0.000086 0.000979 -0.000062 0.000091 0.004348 6 H -0.046142 0.001693 0.001139 0.000096 0.002159 -0.000482 7 C 5.302496 0.396777 0.532799 -0.051867 -0.052933 -0.001345 8 H 0.396777 0.446832 -0.038808 -0.001205 0.001962 0.000187 9 C 0.532799 -0.038808 5.213402 0.393338 0.399265 0.000154 10 H -0.051867 -0.001205 0.393338 0.466061 -0.018678 0.000005 11 H -0.052933 0.001962 0.399265 -0.018678 0.458205 0.000090 12 C -0.001345 0.000187 0.000154 0.000005 0.000090 5.300918 13 H 0.004004 0.000054 0.001507 0.000033 0.000022 0.394263 14 C 0.000199 0.000000 0.000060 0.000000 0.000006 0.533113 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051613 16 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.053790 13 14 15 16 1 C -0.031223 -0.085318 0.002696 -0.001911 2 H 0.001662 0.001004 0.000090 0.002260 3 H -0.000003 0.001186 -0.000063 0.000098 4 C -0.001017 0.000978 -0.000078 0.000042 5 H 0.000010 -0.000040 0.000001 -0.000002 6 H 0.000289 0.001295 -0.000014 0.000075 7 C 0.004004 0.000199 0.000000 -0.000003 8 H 0.000054 0.000000 0.000000 0.000000 9 C 0.001507 0.000060 0.000000 0.000000 10 H 0.000033 0.000000 0.000000 0.000000 11 H 0.000022 0.000006 0.000000 0.000000 12 C 0.394263 0.533113 -0.051613 -0.053790 13 H 0.430807 -0.037558 -0.001149 0.001904 14 C -0.037558 5.216709 0.394211 0.399488 15 H -0.001149 0.394211 0.466205 -0.019091 16 H 0.001904 0.399488 -0.019091 0.466409 Mulliken charges: 1 1 C -0.458283 2 H 0.222673 3 H 0.221208 4 C -0.448647 5 H 0.224745 6 H 0.229975 7 C -0.224669 8 H 0.222939 9 C -0.420885 10 H 0.209674 11 H 0.211702 12 C -0.214819 13 H 0.236394 14 C -0.425333 15 H 0.208808 16 H 0.204521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014402 4 C 0.006073 7 C -0.001731 9 C 0.000490 12 C 0.021575 14 C -0.012005 Electronic spatial extent (au): = 759.7744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1630 Y= 0.3128 Z= -0.0779 Tot= 0.3613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6201 YY= -37.5413 ZZ= -38.8190 XY= 0.8647 XZ= 2.3260 YZ= 0.0392 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6267 YY= 1.4522 ZZ= 0.1745 XY= 0.8647 XZ= 2.3260 YZ= 0.0392 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6008 YYY= -0.1385 ZZZ= -0.2228 XYY= 0.6456 XXY= -4.4708 XXZ= 0.9476 XZZ= -4.1345 YZZ= 0.7945 YYZ= -0.1023 XYZ= 2.0649 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -755.4158 YYYY= -215.1238 ZZZZ= -94.1710 XXXY= 11.0081 XXXZ= 31.0686 YYYX= -3.3951 YYYZ= 2.4402 ZZZX= 3.2431 ZZZY= -2.8050 XXYY= -145.8040 XXZZ= -141.6089 YYZZ= -51.5864 XXYZ= 2.0321 YYXZ= -0.1217 ZZXY= 3.2006 N-N= 2.173883014642D+02 E-N=-9.728899845328D+02 KE= 2.311194532311D+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 0.009710415 -0.018951315 -0.020670422 2 1 0.005733645 0.003944774 0.006963686 3 1 -0.004882518 0.010393872 -0.001268291 4 6 -0.012055957 0.014018177 -0.025535668 5 1 -0.007220080 0.001897796 0.009301894 6 1 0.002365731 -0.007570678 0.002790873 7 6 0.009095113 -0.057552204 -0.005232572 8 1 -0.000182566 0.004958615 0.002462413 9 6 -0.002605119 0.049647963 0.020151841 10 1 0.000364189 -0.005258651 -0.002420785 11 1 -0.000756340 -0.003924912 -0.002949823 12 6 0.044358087 0.004868755 0.034543020 13 1 -0.004821739 0.000307774 -0.000164404 14 6 -0.049519571 0.004828461 -0.021147171 15 1 0.005046827 -0.001006603 0.002423865 16 1 0.005369883 -0.000601824 0.000751544 ------------------------------------------------------------------- Cartesian Forces: Max 0.057552204 RMS 0.017618607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042669004 RMS 0.009120775 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=-1.48102122D-02 EMin= 2.36824097D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04836834 RMS(Int)= 0.00107336 Iteration 2 RMS(Cart)= 0.00171313 RMS(Int)= 0.00013693 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00013693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00934 0.00000 0.02413 0.02413 2.04613 R2 2.02201 0.01126 0.00000 0.02909 0.02909 2.05110 R3 2.91018 0.01021 0.00000 0.03403 0.03403 2.94421 R4 2.91018 -0.01316 0.00000 -0.04388 -0.04388 2.86630 R5 2.02201 0.01187 0.00000 0.03067 0.03067 2.05268 R6 2.02201 0.00823 0.00000 0.02127 0.02127 2.04328 R7 2.91018 -0.01229 0.00000 -0.04098 -0.04098 2.86920 R8 2.02201 0.00313 0.00000 0.00809 0.00809 2.03010 R9 2.56096 -0.04242 0.00000 -0.07655 -0.07655 2.48440 R10 2.02201 0.00228 0.00000 0.00590 0.00590 2.02790 R11 2.02201 0.00167 0.00000 0.00432 0.00432 2.02633 R12 2.02201 0.00139 0.00000 0.00359 0.00359 2.02559 R13 2.56096 -0.04267 0.00000 -0.07700 -0.07700 2.48395 R14 2.02201 0.00215 0.00000 0.00555 0.00555 2.02756 R15 2.02201 0.00204 0.00000 0.00527 0.00527 2.02728 A1 1.91063 -0.00027 0.00000 -0.02200 -0.02210 1.88854 A2 1.91063 0.00022 0.00000 0.00963 0.00977 1.92040 A3 1.91063 -0.00432 0.00000 -0.02384 -0.02419 1.88644 A4 1.91063 -0.00284 0.00000 -0.00908 -0.00933 1.90130 A5 1.91063 -0.00101 0.00000 0.00396 0.00374 1.91437 A6 1.91063 0.00823 0.00000 0.04133 0.04113 1.95176 A7 1.91063 -0.00216 0.00000 -0.00548 -0.00552 1.90511 A8 1.91063 -0.00201 0.00000 -0.00346 -0.00356 1.90707 A9 1.91063 0.00984 0.00000 0.04755 0.04740 1.95803 A10 1.91063 0.00044 0.00000 -0.01670 -0.01690 1.89374 A11 1.91063 -0.00308 0.00000 -0.01163 -0.01183 1.89880 A12 1.91063 -0.00303 0.00000 -0.01029 -0.01058 1.90006 A13 2.09440 -0.01261 0.00000 -0.06047 -0.06048 2.03391 A14 2.09440 0.01599 0.00000 0.06811 0.06810 2.16249 A15 2.09440 -0.00338 0.00000 -0.00764 -0.00765 2.08674 A16 2.09440 0.00403 0.00000 0.02307 0.02307 2.11746 A17 2.09440 0.00271 0.00000 0.01551 0.01551 2.10991 A18 2.09440 -0.00674 0.00000 -0.03858 -0.03858 2.05582 A19 2.09440 -0.01154 0.00000 -0.05590 -0.05599 2.03840 A20 2.09440 0.01380 0.00000 0.05877 0.05867 2.15307 A21 2.09440 -0.00226 0.00000 -0.00286 -0.00296 2.09143 A22 2.09440 0.00367 0.00000 0.02097 0.02097 2.11536 A23 2.09440 0.00327 0.00000 0.01871 0.01871 2.11311 A24 2.09440 -0.00694 0.00000 -0.03968 -0.03968 2.05471 D1 0.91281 -0.00161 0.00000 -0.02343 -0.02360 0.88920 D2 -1.18159 0.00041 0.00000 0.00249 0.00241 -1.17918 D3 3.00720 -0.00068 0.00000 -0.01190 -0.01206 2.99514 D4 -1.18159 0.00032 0.00000 0.00318 0.00316 -1.17843 D5 3.00720 0.00234 0.00000 0.02910 0.02917 3.03637 D6 0.91281 0.00126 0.00000 0.01471 0.01470 0.92751 D7 3.00720 -0.00174 0.00000 -0.02142 -0.02133 2.98587 D8 0.91281 0.00028 0.00000 0.00450 0.00468 0.91749 D9 -1.18159 -0.00080 0.00000 -0.00989 -0.00978 -1.19137 D10 -3.09272 0.00169 0.00000 0.00525 0.00520 -3.08753 D11 0.04887 0.00239 0.00000 0.03113 0.03077 0.07964 D12 -0.99833 -0.00190 0.00000 -0.03387 -0.03376 -1.03209 D13 2.14326 -0.00120 0.00000 -0.00799 -0.00818 2.13508 D14 1.09607 -0.00096 0.00000 -0.01725 -0.01684 1.07922 D15 -2.04553 -0.00026 0.00000 0.00863 0.00874 -2.03679 D16 -1.03323 -0.00001 0.00000 -0.00611 -0.00616 -1.03939 D17 2.10836 -0.00025 0.00000 -0.01522 -0.01516 2.09320 D18 1.06116 0.00149 0.00000 0.00918 0.00903 1.07019 D19 -2.08043 0.00124 0.00000 0.00007 0.00003 -2.08040 D20 -3.12763 -0.00172 0.00000 -0.02470 -0.02467 3.13089 D21 0.01396 -0.00197 0.00000 -0.03380 -0.03367 -0.01970 D22 3.14159 0.00028 0.00000 0.00826 0.00833 -3.13326 D23 0.00000 0.00021 0.00000 0.00654 0.00662 0.00662 D24 0.00000 0.00003 0.00000 -0.00085 -0.00092 -0.00092 D25 -3.14159 -0.00004 0.00000 -0.00256 -0.00264 3.13896 D26 -3.14159 -0.00079 0.00000 -0.02346 -0.02368 3.11791 D27 0.00000 -0.00065 0.00000 -0.02008 -0.02030 -0.02030 D28 0.00000 -0.00009 0.00000 0.00242 0.00264 0.00264 D29 3.14159 0.00005 0.00000 0.00579 0.00601 -3.13558 Item Value Threshold Converged? Maximum Force 0.042669 0.000450 NO RMS Force 0.009121 0.000300 NO Maximum Displacement 0.139698 0.001800 NO RMS Displacement 0.048063 0.001200 NO Predicted change in Energy=-7.798230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766186 1.967329 -0.926926 2 1 0 -0.305375 2.170402 0.031614 3 1 0 -1.222610 2.884723 -1.284906 4 6 0 -1.871718 0.881062 -0.768143 5 1 0 -2.538724 1.166847 0.040141 6 1 0 -1.410205 -0.063294 -0.514542 7 6 0 -2.687742 0.703840 -2.036203 8 1 0 -3.210908 1.570680 -2.395320 9 6 0 -2.772919 -0.426964 -2.701363 10 1 0 -3.356677 -0.503831 -3.598528 11 1 0 -2.257635 -1.304528 -2.363478 12 6 0 0.321495 1.528648 -1.888765 13 1 0 0.023931 1.339854 -2.901078 14 6 0 1.573485 1.349016 -1.530946 15 1 0 2.310947 1.017112 -2.236057 16 1 0 1.891931 1.526658 -0.522031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082767 0.000000 3 H 1.085396 1.756360 0.000000 4 C 1.558008 2.180697 2.168650 0.000000 5 H 2.172068 2.448478 2.537519 1.086229 0.000000 6 H 2.169850 2.551144 3.052778 1.081256 1.759112 7 C 2.553288 3.478843 2.732638 1.518314 2.132553 8 H 2.879268 3.832989 2.629270 2.217365 2.558590 9 C 3.592804 4.506023 3.921362 2.502085 3.179767 10 H 4.467073 5.444254 4.624867 3.483405 4.086579 11 H 3.872099 4.650045 4.447968 2.733281 3.458914 12 C 1.516782 2.119593 2.141926 2.546635 3.468780 13 H 2.217045 3.065769 2.559785 2.890223 3.904856 14 C 2.494236 2.578059 3.199544 3.559533 4.405879 15 H 3.476419 3.649322 4.108368 4.434859 5.359367 16 H 2.724650 2.355649 3.482339 3.826542 4.480648 6 7 8 9 10 6 H 0.000000 7 C 2.129800 0.000000 8 H 3.074041 1.074281 0.000000 9 C 2.602197 1.314690 2.067868 0.000000 10 H 3.673390 2.084899 2.402614 1.073121 0.000000 11 H 2.382721 2.079818 3.029284 1.072288 1.836943 12 C 2.724253 3.123709 3.568787 3.749684 4.536873 13 H 3.117871 2.916453 3.282264 3.314197 3.913326 14 C 3.453998 4.339308 4.866898 4.838926 5.658130 15 H 4.240031 5.012482 5.551819 5.305427 6.024248 16 H 3.664984 4.893174 5.436002 5.506991 6.413705 11 12 13 14 15 11 H 0.000000 12 C 3.860589 0.000000 13 H 3.533739 1.071898 0.000000 14 C 4.734119 1.314451 2.068445 0.000000 15 H 5.126226 2.083315 2.403510 1.072936 0.000000 16 H 5.350274 2.081882 3.030542 1.072788 1.836599 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 0.713545 0.961015 -0.264137 2 1 0 1.391730 1.628831 0.252071 3 1 0 0.545302 1.353423 -1.262032 4 6 0 -0.648325 0.895968 0.489833 5 1 0 -1.004936 1.906164 0.669350 6 1 0 -0.504919 0.408055 1.444029 7 6 0 -1.703025 0.137328 -0.295883 8 1 0 -1.950319 0.525828 -1.266446 9 6 0 -2.303133 -0.947948 0.140531 10 1 0 -3.038332 -1.456069 -0.453510 11 1 0 -2.070897 -1.355462 1.104793 12 6 0 1.373241 -0.401732 -0.355502 13 1 0 0.839425 -1.162073 -0.890186 14 6 0 2.528203 -0.684730 0.204637 15 1 0 2.953273 -1.667480 0.136006 16 1 0 3.076637 0.059380 0.749057 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0458516 1.9095739 1.6567022 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 217.3818219893 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= 9.62D-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_lowest3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002534 0.002286 0.001063 Ang= -0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722899. 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) = -231.692027040 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 0.001856821 -0.003883573 -0.005056008 2 1 -0.002615441 0.000588234 0.002114718 3 1 -0.000606912 0.000819812 0.000694172 4 6 -0.001999316 0.002593015 -0.005745094 5 1 0.001071842 0.000551506 0.000796019 6 1 0.001050117 -0.000455433 0.002581724 7 6 0.004661076 0.000768985 0.003965775 8 1 -0.000538428 0.002435980 0.000922150 9 6 -0.000555218 0.001653724 -0.000808123 10 1 0.000207260 -0.002297051 -0.000009676 11 1 -0.000244350 -0.002579343 -0.001825941 12 6 -0.004568487 0.000605015 0.003904233 13 1 -0.002205280 -0.000166357 -0.001693279 14 6 -0.000445373 -0.000479763 -0.001848977 15 1 0.001925335 0.000379009 0.001496319 16 1 0.003006354 -0.000533758 0.000511988 ------------------------------------------------------------------- Cartesian Forces: Max 0.005745094 RMS 0.002231426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004467168 RMS 0.001801439 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= -7.78D-03 DEPred=-7.80D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D-01 6.9095D-01 Trust test= 9.98D-01 RLast= 2.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01248 0.01256 Eigenvalues --- 0.02681 0.02681 0.02681 0.02687 0.04035 Eigenvalues --- 0.04066 0.05283 0.05321 0.09105 0.09200 Eigenvalues --- 0.12696 0.12748 0.14609 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.20724 0.21992 Eigenvalues --- 0.22001 0.22833 0.27766 0.28519 0.29234 Eigenvalues --- 0.36705 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37528 Eigenvalues --- 0.53929 0.60957 RFO step: Lambda=-1.27377221D-03 EMin= 2.36611002D-03 Quartic linear search produced a step of 0.03140. Iteration 1 RMS(Cart)= 0.04051567 RMS(Int)= 0.00070716 Iteration 2 RMS(Cart)= 0.00104769 RMS(Int)= 0.00005049 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00005048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04613 0.00087 0.00076 0.00352 0.00428 2.05041 R2 2.05110 0.00072 0.00091 0.00334 0.00425 2.05535 R3 2.94421 -0.00447 0.00107 -0.01452 -0.01345 2.93076 R4 2.86630 -0.00309 -0.00138 -0.01311 -0.01449 2.85181 R5 2.05268 0.00008 0.00096 0.00165 0.00261 2.05528 R6 2.04328 0.00145 0.00067 0.00499 0.00566 2.04894 R7 2.86920 -0.00377 -0.00129 -0.01544 -0.01672 2.85248 R8 2.03010 0.00192 0.00025 0.00567 0.00593 2.03602 R9 2.48440 0.00415 -0.00240 0.00428 0.00188 2.48628 R10 2.02790 0.00006 0.00019 0.00044 0.00062 2.02853 R11 2.02633 0.00142 0.00014 0.00411 0.00425 2.03058 R12 2.02559 0.00224 0.00011 0.00635 0.00646 2.03205 R13 2.48395 0.00440 -0.00242 0.00475 0.00233 2.48628 R14 2.02756 0.00022 0.00017 0.00087 0.00105 2.02860 R15 2.02728 0.00129 0.00017 0.00379 0.00396 2.03123 A1 1.88854 -0.00069 -0.00069 -0.00929 -0.01020 1.87833 A2 1.92040 -0.00136 0.00031 -0.01216 -0.01190 1.90851 A3 1.88644 0.00315 -0.00076 0.03143 0.03066 1.91710 A4 1.90130 0.00045 -0.00029 -0.00664 -0.00699 1.89431 A5 1.91437 0.00062 0.00012 0.00293 0.00299 1.91737 A6 1.95176 -0.00212 0.00129 -0.00627 -0.00497 1.94680 A7 1.90511 -0.00032 -0.00017 -0.01205 -0.01224 1.89287 A8 1.90707 -0.00008 -0.00011 -0.00255 -0.00268 1.90439 A9 1.95803 -0.00244 0.00149 -0.00786 -0.00637 1.95166 A10 1.89374 -0.00073 -0.00053 -0.00830 -0.00900 1.88474 A11 1.89880 0.00146 -0.00037 0.00823 0.00777 1.90657 A12 1.90006 0.00216 -0.00033 0.02250 0.02213 1.92219 A13 2.03391 -0.00342 -0.00190 -0.02175 -0.02368 2.01024 A14 2.16249 0.00317 0.00214 0.01782 0.01992 2.18242 A15 2.08674 0.00026 -0.00024 0.00405 0.00378 2.09052 A16 2.11746 0.00115 0.00072 0.00835 0.00906 2.12653 A17 2.10991 0.00229 0.00049 0.01533 0.01580 2.12571 A18 2.05582 -0.00344 -0.00121 -0.02367 -0.02489 2.03093 A19 2.03840 -0.00336 -0.00176 -0.02089 -0.02267 2.01573 A20 2.15307 0.00339 0.00184 0.01848 0.02029 2.17336 A21 2.09143 -0.00003 -0.00009 0.00271 0.00259 2.09402 A22 2.11536 0.00137 0.00066 0.00970 0.01033 2.12570 A23 2.11311 0.00217 0.00059 0.01467 0.01524 2.12834 A24 2.05471 -0.00354 -0.00125 -0.02433 -0.02560 2.02911 D1 0.88920 -0.00131 -0.00074 0.00320 0.00251 0.89171 D2 -1.17918 -0.00019 0.00008 0.02180 0.02189 -1.15729 D3 2.99514 -0.00127 -0.00038 0.00029 -0.00002 2.99512 D4 -1.17843 0.00006 0.00010 0.02563 0.02570 -1.15273 D5 3.03637 0.00118 0.00092 0.04422 0.04509 3.08145 D6 0.92751 0.00010 0.00046 0.02272 0.02317 0.95068 D7 2.98587 0.00035 -0.00067 0.03050 0.02982 3.01569 D8 0.91749 0.00147 0.00015 0.04910 0.04920 0.96669 D9 -1.19137 0.00039 -0.00031 0.02759 0.02729 -1.16408 D10 -3.08753 -0.00078 0.00016 -0.03027 -0.03017 -3.11770 D11 0.07964 -0.00097 0.00097 -0.04404 -0.04308 0.03657 D12 -1.03209 0.00055 -0.00106 -0.02166 -0.02271 -1.05480 D13 2.13508 0.00036 -0.00026 -0.03543 -0.03561 2.09947 D14 1.07922 0.00014 -0.00053 -0.03217 -0.03274 1.04649 D15 -2.03679 -0.00005 0.00027 -0.04594 -0.04564 -2.08243 D16 -1.03939 -0.00003 -0.00019 -0.05039 -0.05052 -1.08992 D17 2.09320 0.00017 -0.00048 -0.03538 -0.03587 2.05733 D18 1.07019 -0.00101 0.00028 -0.06497 -0.06470 1.00549 D19 -2.08040 -0.00080 0.00000 -0.04995 -0.05006 -2.13045 D20 3.13089 0.00017 -0.00077 -0.05746 -0.05816 3.07273 D21 -0.01970 0.00038 -0.00106 -0.04245 -0.04351 -0.06321 D22 -3.13326 -0.00047 0.00026 -0.02116 -0.02096 3.12897 D23 0.00662 -0.00021 0.00021 -0.01162 -0.01147 -0.00485 D24 -0.00092 -0.00027 -0.00003 -0.00584 -0.00581 -0.00674 D25 3.13896 -0.00001 -0.00008 0.00370 0.00367 -3.14055 D26 3.11791 0.00043 -0.00074 0.01973 0.01903 3.13694 D27 -0.02030 0.00009 -0.00064 0.00720 0.00660 -0.01370 D28 0.00264 0.00028 0.00008 0.00588 0.00591 0.00855 D29 -3.13558 -0.00007 0.00019 -0.00665 -0.00651 3.14110 Item Value Threshold Converged? Maximum Force 0.004467 0.000450 NO RMS Force 0.001801 0.000300 NO Maximum Displacement 0.117131 0.001800 NO RMS Displacement 0.040657 0.001200 NO Predicted change in Energy=-6.738122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770680 1.957998 -0.914833 2 1 0 -0.333235 2.167892 0.055672 3 1 0 -1.222294 2.878238 -1.278394 4 6 0 -1.885010 0.891041 -0.756301 5 1 0 -2.559383 1.212398 0.034171 6 1 0 -1.436565 -0.048237 -0.452559 7 6 0 -2.668419 0.703943 -2.032917 8 1 0 -3.204570 1.574244 -2.373424 9 6 0 -2.735865 -0.415627 -2.720696 10 1 0 -3.319353 -0.494600 -3.618250 11 1 0 -2.215231 -1.302921 -2.410407 12 6 0 0.302396 1.500514 -1.872249 13 1 0 -0.029729 1.288788 -2.872835 14 6 0 1.568599 1.341174 -1.552305 15 1 0 2.295543 1.008936 -2.268930 16 1 0 1.934884 1.543773 -0.562275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085031 0.000000 3 H 1.087646 1.753496 0.000000 4 C 1.550891 2.167407 2.158872 0.000000 5 H 2.157774 2.422636 2.507121 1.087609 0.000000 6 H 2.163812 2.527225 3.048306 1.084253 1.756936 7 C 2.534597 3.458097 2.718114 1.509465 2.131494 8 H 2.863316 3.807557 2.613218 2.196154 2.518673 9 C 3.571721 4.489479 3.901369 2.508024 3.204825 10 H 4.451903 5.431710 4.609623 3.488280 4.102631 11 H 3.867436 4.655104 4.444037 2.767414 3.524377 12 C 1.509115 2.136890 2.139034 2.530127 3.450684 13 H 2.197867 3.072636 2.547706 2.842532 3.854305 14 C 2.501812 2.624123 3.197917 3.572626 4.424220 15 H 3.483679 3.695595 4.104952 4.447356 5.377358 16 H 2.759702 2.432231 3.501628 3.880116 4.545767 6 7 8 9 10 6 H 0.000000 7 C 2.140273 0.000000 8 H 3.073761 1.077417 0.000000 9 C 2.639621 1.315684 2.073612 0.000000 10 H 3.710220 2.091292 2.417206 1.073452 0.000000 11 H 2.452289 2.091741 3.042735 1.074537 1.825199 12 C 2.727295 3.079949 3.543363 3.690865 4.488437 13 H 3.102347 2.830229 3.226533 3.201773 3.815461 14 C 3.488684 4.311539 4.848886 4.793734 5.615182 15 H 4.283159 4.978920 5.530075 5.248670 5.967273 16 H 3.730041 4.904947 5.449328 5.505808 6.411003 11 12 13 14 15 11 H 0.000000 12 C 3.806220 0.000000 13 H 3.421580 1.075317 0.000000 14 C 4.695204 1.315683 2.073931 0.000000 15 H 5.070678 2.090847 2.418658 1.073490 0.000000 16 H 5.361223 2.093543 3.043584 1.074882 1.824499 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 0.705511 0.968281 -0.259962 2 1 0 1.367536 1.661074 0.249011 3 1 0 0.537681 1.350787 -1.264201 4 6 0 -0.655235 0.918396 0.482430 5 1 0 -1.010806 1.937215 0.618336 6 1 0 -0.508460 0.481280 1.463751 7 6 0 -1.686414 0.130386 -0.288410 8 1 0 -1.944648 0.534187 -1.253339 9 6 0 -2.267574 -0.971143 0.135751 10 1 0 -3.004469 -1.485021 -0.451799 11 1 0 -2.035301 -1.401458 1.092572 12 6 0 1.348027 -0.395345 -0.331554 13 1 0 0.776283 -1.150185 -0.841096 14 6 0 2.517995 -0.696661 0.189412 15 1 0 2.932395 -1.684211 0.115932 16 1 0 3.115925 0.032852 0.704836 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9329474 1.9477367 1.6713546 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 217.8682214420 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= 9.68D-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_lowest3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001597 -0.000805 -0.001234 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722999. 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) = -231.692625531 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 0.000592509 0.000317097 -0.000075590 2 1 -0.000104948 -0.000026063 -0.000514745 3 1 0.000619348 -0.000128758 0.000047887 4 6 0.000070982 -0.001009183 0.000171922 5 1 0.000070270 -0.000465847 -0.000670940 6 1 -0.000323162 0.000380348 0.000196531 7 6 -0.001180860 0.000933992 0.001527262 8 1 0.000023637 -0.000170045 -0.000268626 9 6 -0.000224871 -0.000803187 -0.000431187 10 1 0.000398810 0.000125216 -0.000286269 11 1 -0.000109675 0.000031292 0.000054590 12 6 -0.000791325 0.001136854 -0.000172808 13 1 0.000174863 -0.000273630 0.000279743 14 6 0.000862044 0.000440059 0.000057149 15 1 -0.000048998 -0.000299017 0.000086267 16 1 -0.000028625 -0.000189128 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527262 RMS 0.000504410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001618410 RMS 0.000375834 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 1 2 3 DE= -5.98D-04 DEPred=-6.74D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 8.4853D-01 5.9394D-01 Trust test= 8.88D-01 RLast= 1.98D-01 DXMaxT set to 5.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00251 0.01265 0.01297 Eigenvalues --- 0.02681 0.02681 0.02682 0.02751 0.03934 Eigenvalues --- 0.04099 0.05227 0.05362 0.09018 0.09438 Eigenvalues --- 0.12371 0.12736 0.14448 0.15999 0.16000 Eigenvalues --- 0.16000 0.16014 0.16048 0.20591 0.21995 Eigenvalues --- 0.22014 0.23172 0.27594 0.28520 0.30418 Eigenvalues --- 0.37038 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37317 0.37526 Eigenvalues --- 0.53931 0.60723 RFO step: Lambda=-9.18573501D-05 EMin= 2.33639859D-03 Quartic linear search produced a step of -0.07208. Iteration 1 RMS(Cart)= 0.02346887 RMS(Int)= 0.00025583 Iteration 2 RMS(Cart)= 0.00031266 RMS(Int)= 0.00001504 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05041 -0.00051 -0.00031 -0.00075 -0.00106 2.04935 R2 2.05535 -0.00038 -0.00031 -0.00046 -0.00077 2.05458 R3 2.93076 0.00162 0.00097 0.00328 0.00425 2.93501 R4 2.85181 -0.00029 0.00104 -0.00280 -0.00176 2.85005 R5 2.05528 -0.00067 -0.00019 -0.00141 -0.00160 2.05368 R6 2.04894 -0.00041 -0.00041 -0.00030 -0.00071 2.04823 R7 2.85248 0.00005 0.00121 -0.00203 -0.00083 2.85165 R8 2.03602 -0.00006 -0.00043 0.00064 0.00021 2.03623 R9 2.48628 0.00089 -0.00014 0.00207 0.00194 2.48822 R10 2.02853 0.00001 -0.00005 0.00010 0.00005 2.02858 R11 2.03058 -0.00006 -0.00031 0.00042 0.00011 2.03069 R12 2.03205 -0.00026 -0.00047 0.00024 -0.00023 2.03183 R13 2.48628 0.00080 -0.00017 0.00197 0.00180 2.48808 R14 2.02860 0.00000 -0.00008 0.00013 0.00006 2.02866 R15 2.03123 -0.00005 -0.00029 0.00042 0.00013 2.03137 A1 1.87833 0.00004 0.00074 -0.00329 -0.00254 1.87580 A2 1.90851 -0.00021 0.00086 -0.00217 -0.00131 1.90720 A3 1.91710 -0.00044 -0.00221 0.00110 -0.00111 1.91599 A4 1.89431 0.00008 0.00050 0.00203 0.00254 1.89685 A5 1.91737 -0.00053 -0.00022 -0.00206 -0.00229 1.91508 A6 1.94680 0.00103 0.00036 0.00412 0.00448 1.95127 A7 1.89287 0.00017 0.00088 -0.00119 -0.00031 1.89256 A8 1.90439 -0.00013 0.00019 0.00167 0.00185 1.90623 A9 1.95166 0.00057 0.00046 0.00201 0.00246 1.95413 A10 1.88474 -0.00006 0.00065 -0.00368 -0.00302 1.88172 A11 1.90657 -0.00065 -0.00056 -0.00539 -0.00594 1.90063 A12 1.92219 0.00008 -0.00160 0.00626 0.00465 1.92684 A13 2.01024 0.00032 0.00171 -0.00124 0.00041 2.01064 A14 2.18242 -0.00005 -0.00144 0.00235 0.00086 2.18327 A15 2.09052 -0.00027 -0.00027 -0.00102 -0.00134 2.08918 A16 2.12653 0.00004 -0.00065 0.00143 0.00076 2.12729 A17 2.12571 -0.00004 -0.00114 0.00196 0.00081 2.12652 A18 2.03093 0.00000 0.00179 -0.00333 -0.00155 2.02938 A19 2.01573 0.00017 0.00163 -0.00204 -0.00043 2.01531 A20 2.17336 -0.00003 -0.00146 0.00247 0.00099 2.17435 A21 2.09402 -0.00015 -0.00019 -0.00056 -0.00077 2.09325 A22 2.12570 0.00000 -0.00074 0.00140 0.00063 2.12633 A23 2.12834 0.00003 -0.00110 0.00224 0.00112 2.12946 A24 2.02911 -0.00002 0.00185 -0.00355 -0.00173 2.02739 D1 0.89171 0.00004 -0.00018 -0.02064 -0.02082 0.87089 D2 -1.15729 0.00009 -0.00158 -0.01649 -0.01807 -1.17536 D3 2.99512 -0.00030 0.00000 -0.02688 -0.02689 2.96824 D4 -1.15273 0.00006 -0.00185 -0.01665 -0.01849 -1.17123 D5 3.08145 0.00011 -0.00325 -0.01250 -0.01574 3.06572 D6 0.95068 -0.00028 -0.00167 -0.02289 -0.02456 0.92612 D7 3.01569 0.00001 -0.00215 -0.01802 -0.02017 2.99552 D8 0.96669 0.00006 -0.00355 -0.01388 -0.01742 0.94927 D9 -1.16408 -0.00033 -0.00197 -0.02426 -0.02624 -1.19032 D10 -3.11770 0.00006 0.00217 -0.03370 -0.03153 3.13396 D11 0.03657 0.00025 0.00311 -0.02189 -0.01878 0.01778 D12 -1.05480 -0.00047 0.00164 -0.03830 -0.03666 -1.09146 D13 2.09947 -0.00028 0.00257 -0.02648 -0.02392 2.07555 D14 1.04649 -0.00005 0.00236 -0.03445 -0.03209 1.01440 D15 -2.08243 0.00014 0.00329 -0.02263 -0.01935 -2.10178 D16 -1.08992 0.00019 0.00364 0.00491 0.00856 -1.08136 D17 2.05733 -0.00010 0.00259 -0.01428 -0.01169 2.04564 D18 1.00549 0.00034 0.00466 0.00111 0.00579 1.01128 D19 -2.13045 0.00005 0.00361 -0.01807 -0.01446 -2.14491 D20 3.07273 -0.00009 0.00419 -0.00292 0.00126 3.07400 D21 -0.06321 -0.00038 0.00314 -0.02211 -0.01898 -0.08219 D22 3.12897 0.00059 0.00151 0.02314 0.02465 -3.12957 D23 -0.00485 0.00025 0.00083 0.01265 0.01348 0.00863 D24 -0.00674 0.00028 0.00042 0.00314 0.00356 -0.00318 D25 -3.14055 -0.00006 -0.00026 -0.00735 -0.00761 3.13502 D26 3.13694 -0.00037 -0.00137 -0.01373 -0.01510 3.12184 D27 -0.01370 0.00006 -0.00048 -0.00065 -0.00113 -0.01483 D28 0.00855 -0.00017 -0.00043 -0.00141 -0.00183 0.00672 D29 3.14110 0.00026 0.00047 0.01167 0.01214 -3.12995 Item Value Threshold Converged? Maximum Force 0.001618 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.094076 0.001800 NO RMS Displacement 0.023488 0.001200 NO Predicted change in Energy=-5.009005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768429 1.951039 -0.923335 2 1 0 -0.337566 2.172067 0.047014 3 1 0 -1.217513 2.867729 -1.297625 4 6 0 -1.883272 0.882401 -0.757875 5 1 0 -2.549611 1.201462 0.039147 6 1 0 -1.434679 -0.057807 -0.458604 7 6 0 -2.685575 0.703185 -2.023319 8 1 0 -3.220125 1.577850 -2.355412 9 6 0 -2.754467 -0.408967 -2.724813 10 1 0 -3.334226 -0.476086 -3.625776 11 1 0 -2.230734 -1.299354 -2.428712 12 6 0 0.312652 1.490830 -1.868899 13 1 0 -0.017109 1.239005 -2.860812 14 6 0 1.582320 1.360385 -1.545706 15 1 0 2.313011 1.011519 -2.250566 16 1 0 1.946412 1.592295 -0.561238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084469 0.000000 3 H 1.087239 1.751086 0.000000 4 C 1.553138 2.168015 2.162427 0.000000 5 H 2.158900 2.415632 2.517516 1.086762 0.000000 6 H 2.166870 2.536069 3.051209 1.083877 1.754021 7 C 2.538219 3.457895 2.714238 1.509026 2.126154 8 H 2.863726 3.799196 2.606368 2.196122 2.514989 9 C 3.572016 4.492902 3.890479 2.509075 3.205452 10 H 4.447183 5.429739 4.591498 3.489357 4.106270 11 H 3.869051 4.665198 4.435150 2.769925 3.527902 12 C 1.508184 2.134851 2.136261 2.535082 3.452090 13 H 2.196654 3.070627 2.556808 2.834091 3.850291 14 C 2.502447 2.623270 3.189467 3.586011 4.428304 15 H 3.484180 3.694767 4.101002 4.455736 5.378100 16 H 2.762277 2.433652 3.489903 3.899884 4.552740 6 7 8 9 10 6 H 0.000000 7 C 2.142938 0.000000 8 H 3.075886 1.077529 0.000000 9 C 2.645913 1.316709 2.073822 0.000000 10 H 3.716748 2.092677 2.417746 1.073481 0.000000 11 H 2.460990 2.093176 3.043447 1.074597 1.824397 12 C 2.727705 3.103803 3.567181 3.707968 4.500565 13 H 3.076008 2.847667 3.260300 3.198035 3.811819 14 C 3.506472 4.344532 4.875079 4.829971 5.645506 15 H 4.289495 5.013240 5.563031 5.284129 5.999621 16 H 3.763662 4.937966 5.469221 5.548366 6.446296 11 12 13 14 15 11 H 0.000000 12 C 3.816717 0.000000 13 H 3.395602 1.075197 0.000000 14 C 4.732156 1.316635 2.074226 0.000000 15 H 5.100734 2.092091 2.419423 1.073520 0.000000 16 H 5.412730 2.095101 3.044384 1.074952 1.823602 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 0.702459 0.956531 -0.264370 2 1 0 1.361546 1.660726 0.231399 3 1 0 0.532215 1.323542 -1.273533 4 6 0 -0.657294 0.912174 0.484856 5 1 0 -1.006519 1.931865 0.623867 6 1 0 -0.510046 0.475451 1.465866 7 6 0 -1.700367 0.138854 -0.283998 8 1 0 -1.955460 0.546374 -1.248323 9 6 0 -2.280840 -0.967787 0.130873 10 1 0 -3.010565 -1.482898 -0.464546 11 1 0 -2.048030 -1.407319 1.083433 12 6 0 1.355798 -0.401652 -0.320103 13 1 0 0.774910 -1.175241 -0.789334 14 6 0 2.540415 -0.682203 0.181396 15 1 0 2.956332 -1.670664 0.132384 16 1 0 3.144587 0.062663 0.666859 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0236268 1.9249783 1.6570568 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 217.6003414583 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= 9.83D-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_lowest3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001219 -0.000350 -0.000557 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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) = -231.692646928 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 0.000079112 0.000559133 0.000117686 2 1 0.000068784 -0.000073513 -0.000082380 3 1 -0.000101868 -0.000078184 0.000017626 4 6 -0.000584219 -0.000255463 0.000582224 5 1 0.000174497 0.000085393 0.000191133 6 1 -0.000064757 0.000113558 -0.000231788 7 6 0.000844741 0.000110646 -0.000891383 8 1 -0.000196284 -0.000315085 0.000107697 9 6 0.000347546 0.000152024 -0.000122800 10 1 -0.000305459 0.000063869 0.000201994 11 1 -0.000090612 0.000122494 0.000215408 12 6 0.000207107 -0.000892505 0.000112815 13 1 0.000176482 0.000224331 -0.000077159 14 6 -0.000278440 -0.000267853 0.000141603 15 1 -0.000095436 0.000282760 -0.000207538 16 1 -0.000181194 0.000168395 -0.000075138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892505 RMS 0.000309623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588060 RMS 0.000194548 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 1 2 3 4 DE= -2.14D-05 DEPred=-5.01D-05 R= 4.27D-01 Trust test= 4.27D-01 RLast= 1.05D-01 DXMaxT set to 5.94D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00218 0.00237 0.00258 0.01260 0.01547 Eigenvalues --- 0.02636 0.02681 0.02685 0.03200 0.04036 Eigenvalues --- 0.04430 0.05286 0.05353 0.09053 0.09525 Eigenvalues --- 0.12671 0.12905 0.14810 0.15990 0.15998 Eigenvalues --- 0.16000 0.16001 0.16016 0.20469 0.21938 Eigenvalues --- 0.22004 0.23904 0.27452 0.28519 0.30449 Eigenvalues --- 0.36948 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37305 0.37454 Eigenvalues --- 0.53927 0.61047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.42307048D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63787 0.36213 Iteration 1 RMS(Cart)= 0.00454168 RMS(Int)= 0.00001373 Iteration 2 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04935 -0.00006 0.00038 -0.00066 -0.00027 2.04908 R2 2.05458 -0.00003 0.00028 -0.00047 -0.00020 2.05439 R3 2.93501 -0.00014 -0.00154 0.00193 0.00040 2.93540 R4 2.85005 0.00009 0.00064 -0.00025 0.00039 2.85045 R5 2.05368 0.00006 0.00058 -0.00065 -0.00007 2.05361 R6 2.04823 -0.00019 0.00026 -0.00075 -0.00049 2.04774 R7 2.85165 0.00008 0.00030 0.00019 0.00049 2.85213 R8 2.03623 -0.00019 -0.00008 -0.00036 -0.00044 2.03579 R9 2.48822 -0.00044 -0.00070 0.00026 -0.00044 2.48778 R10 2.02858 -0.00001 -0.00002 0.00000 -0.00002 2.02856 R11 2.03069 -0.00009 -0.00004 -0.00019 -0.00024 2.03046 R12 2.03183 -0.00004 0.00008 -0.00032 -0.00023 2.03159 R13 2.48808 -0.00059 -0.00065 0.00002 -0.00063 2.48745 R14 2.02866 -0.00002 -0.00002 -0.00003 -0.00005 2.02861 R15 2.03137 -0.00009 -0.00005 -0.00019 -0.00024 2.03113 A1 1.87580 0.00000 0.00092 -0.00028 0.00064 1.87643 A2 1.90720 0.00016 0.00047 0.00035 0.00082 1.90802 A3 1.91599 0.00005 0.00040 -0.00114 -0.00074 1.91525 A4 1.89685 -0.00002 -0.00092 0.00077 -0.00015 1.89670 A5 1.91508 0.00015 0.00083 -0.00076 0.00007 1.91515 A6 1.95127 -0.00033 -0.00162 0.00105 -0.00057 1.95070 A7 1.89256 0.00000 0.00011 0.00059 0.00071 1.89327 A8 1.90623 0.00016 -0.00067 0.00029 -0.00037 1.90586 A9 1.95413 -0.00051 -0.00089 -0.00032 -0.00121 1.95291 A10 1.88172 -0.00003 0.00109 -0.00053 0.00056 1.88228 A11 1.90063 0.00044 0.00215 0.00003 0.00218 1.90281 A12 1.92684 -0.00004 -0.00168 -0.00006 -0.00174 1.92510 A13 2.01064 0.00023 -0.00015 0.00153 0.00139 2.01203 A14 2.18327 -0.00015 -0.00031 -0.00048 -0.00078 2.18249 A15 2.08918 -0.00007 0.00049 -0.00101 -0.00052 2.08865 A16 2.12729 -0.00009 -0.00028 -0.00022 -0.00050 2.12679 A17 2.12652 -0.00015 -0.00029 -0.00062 -0.00091 2.12560 A18 2.02938 0.00025 0.00056 0.00085 0.00140 2.03078 A19 2.01531 0.00021 0.00015 0.00113 0.00128 2.01658 A20 2.17435 -0.00015 -0.00036 -0.00039 -0.00075 2.17360 A21 2.09325 -0.00006 0.00028 -0.00062 -0.00034 2.09291 A22 2.12633 -0.00013 -0.00023 -0.00045 -0.00067 2.12565 A23 2.12946 -0.00013 -0.00041 -0.00036 -0.00077 2.12870 A24 2.02739 0.00026 0.00063 0.00082 0.00145 2.02883 D1 0.87089 0.00001 0.00754 -0.00181 0.00574 0.87662 D2 -1.17536 -0.00004 0.00654 -0.00166 0.00488 -1.17048 D3 2.96824 0.00024 0.00974 -0.00158 0.00816 2.97639 D4 -1.17123 -0.00006 0.00670 -0.00209 0.00460 -1.16662 D5 3.06572 -0.00011 0.00570 -0.00195 0.00375 3.06946 D6 0.92612 0.00017 0.00889 -0.00187 0.00703 0.93315 D7 2.99552 -0.00003 0.00731 -0.00232 0.00499 3.00050 D8 0.94927 -0.00008 0.00631 -0.00218 0.00413 0.95340 D9 -1.19032 0.00020 0.00950 -0.00209 0.00741 -1.18291 D10 3.13396 0.00008 0.01142 -0.00844 0.00298 3.13694 D11 0.01778 -0.00016 0.00680 -0.01407 -0.00727 0.01051 D12 -1.09146 0.00021 0.01328 -0.00992 0.00336 -1.08811 D13 2.07555 -0.00004 0.00866 -0.01556 -0.00690 2.06865 D14 1.01440 0.00007 0.01162 -0.00879 0.00284 1.01723 D15 -2.10178 -0.00018 0.00701 -0.01442 -0.00742 -2.10920 D16 -1.08136 -0.00019 -0.00310 -0.00730 -0.01041 -1.09176 D17 2.04564 0.00006 0.00423 -0.00433 -0.00010 2.04554 D18 1.01128 -0.00022 -0.00210 -0.00675 -0.00884 1.00243 D19 -2.14491 0.00003 0.00524 -0.00378 0.00146 -2.14345 D20 3.07400 -0.00002 -0.00046 -0.00741 -0.00787 3.06613 D21 -0.08219 0.00023 0.00687 -0.00444 0.00244 -0.07975 D22 -3.12957 -0.00042 -0.00893 -0.00148 -0.01040 -3.13997 D23 0.00863 0.00000 -0.00488 0.00280 -0.00207 0.00656 D24 -0.00318 -0.00015 -0.00129 0.00164 0.00034 -0.00284 D25 3.13502 0.00027 0.00276 0.00592 0.00867 -3.13950 D26 3.12184 0.00039 0.00547 0.00492 0.01039 3.13222 D27 -0.01483 0.00000 0.00041 0.00244 0.00285 -0.01199 D28 0.00672 0.00014 0.00066 -0.00097 -0.00031 0.00641 D29 -3.12995 -0.00026 -0.00440 -0.00345 -0.00785 -3.13780 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.011906 0.001800 NO RMS Displacement 0.004547 0.001200 NO Predicted change in Energy=-1.463532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767490 1.949423 -0.920512 2 1 0 -0.334363 2.166503 0.049558 3 1 0 -1.213541 2.868349 -1.292638 4 6 0 -1.886195 0.884202 -0.757133 5 1 0 -2.554302 1.205517 0.037447 6 1 0 -1.440979 -0.056855 -0.456434 7 6 0 -2.682272 0.704835 -2.026788 8 1 0 -3.220720 1.576679 -2.359245 9 6 0 -2.750102 -0.408788 -2.725609 10 1 0 -3.332603 -0.478971 -3.624555 11 1 0 -2.228607 -1.298642 -2.424454 12 6 0 0.311215 1.486920 -1.867997 13 1 0 -0.018508 1.240910 -2.861245 14 6 0 1.581407 1.358654 -1.547356 15 1 0 2.311854 1.017021 -2.255960 16 1 0 1.946294 1.591797 -0.563611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084324 0.000000 3 H 1.087136 1.751295 0.000000 4 C 1.553348 2.168693 2.162421 0.000000 5 H 2.159578 2.419044 2.516302 1.086724 0.000000 6 H 2.166588 2.534550 3.050866 1.083617 1.754135 7 C 2.537565 3.458376 2.716052 1.509283 2.127940 8 H 2.868315 3.805429 2.614351 2.197099 2.515155 9 C 3.570754 4.491044 3.892820 2.508597 3.206057 10 H 4.448455 5.430201 4.597044 3.488904 4.105303 11 H 3.866088 4.660057 4.435672 2.768035 3.526733 12 C 1.508391 2.134390 2.136414 2.534936 3.452694 13 H 2.197592 3.070711 2.556793 2.835980 3.851483 14 C 2.501851 2.621627 3.186816 3.588011 4.431607 15 H 3.483555 3.693127 4.096805 4.459567 5.382818 16 H 2.760417 2.430568 3.485057 3.902066 4.556957 6 7 8 9 10 6 H 0.000000 7 C 2.141726 0.000000 8 H 3.075159 1.077296 0.000000 9 C 2.643259 1.316475 2.073110 0.000000 10 H 3.713949 2.092172 2.416449 1.073469 0.000000 11 H 2.456725 2.092336 3.042370 1.074473 1.825078 12 C 2.728724 3.098038 3.567065 3.701469 4.497515 13 H 3.080704 2.842416 3.258666 3.193979 3.811018 14 C 3.511210 4.340080 4.875154 4.824324 5.642616 15 H 4.298286 5.009119 5.561768 5.279858 5.997578 16 H 3.768708 4.934695 5.470153 5.543709 6.443929 11 12 13 14 15 11 H 0.000000 12 C 3.810473 0.000000 13 H 3.394798 1.075073 0.000000 14 C 4.727234 1.316302 2.073620 0.000000 15 H 5.099655 2.091381 2.418075 1.073492 0.000000 16 H 5.408066 2.094255 3.043467 1.074826 1.824293 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 0.702976 0.957722 -0.262768 2 1 0 1.362805 1.659397 0.235265 3 1 0 0.536385 1.325344 -1.272207 4 6 0 -0.659344 0.915695 0.482355 5 1 0 -1.009954 1.935481 0.616799 6 1 0 -0.514897 0.481938 1.464809 7 6 0 -1.697694 0.135869 -0.286824 8 1 0 -1.957721 0.541902 -1.250198 9 6 0 -2.276954 -0.969490 0.132396 10 1 0 -3.009977 -1.484449 -0.459069 11 1 0 -2.044732 -1.402978 1.087725 12 6 0 1.353094 -0.402297 -0.316953 13 1 0 0.773923 -1.174393 -0.790462 14 6 0 2.538615 -0.683143 0.181358 15 1 0 2.956152 -1.670522 0.125408 16 1 0 3.143863 0.062146 0.664547 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0123770 1.9288017 1.6587577 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 217.6449662272 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= 9.80D-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_lowest3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000648 0.000083 -0.000119 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660645 A.U. after 9 cycles NFock= 9 Conv=0.68D-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 -0.000003381 -0.000050242 0.000048882 2 1 0.000001223 -0.000024997 0.000044427 3 1 -0.000059630 -0.000023836 -0.000036682 4 6 -0.000095510 0.000015478 0.000046877 5 1 0.000045225 0.000056241 0.000023405 6 1 0.000042395 -0.000006896 -0.000052790 7 6 -0.000028750 0.000028733 -0.000002511 8 1 0.000079402 -0.000003545 -0.000050503 9 6 -0.000073851 -0.000075342 0.000059259 10 1 0.000015598 0.000044620 0.000002215 11 1 0.000079854 0.000037738 -0.000021290 12 6 0.000020441 0.000084260 -0.000083310 13 1 -0.000008654 -0.000080871 0.000009166 14 6 0.000054986 0.000066323 0.000014352 15 1 -0.000032781 -0.000008630 -0.000019464 16 1 -0.000036566 -0.000059033 0.000017967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095510 RMS 0.000047006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112397 RMS 0.000037659 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 1 2 3 4 5 DE= -1.37D-05 DEPred=-1.46D-05 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 9.9889D-01 1.0110D-01 Trust test= 9.37D-01 RLast= 3.37D-02 DXMaxT set to 5.94D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00218 0.00238 0.00255 0.01258 0.01665 Eigenvalues --- 0.02644 0.02681 0.02757 0.03644 0.04066 Eigenvalues --- 0.04420 0.05270 0.05359 0.09025 0.09534 Eigenvalues --- 0.12633 0.12765 0.14635 0.15939 0.16000 Eigenvalues --- 0.16000 0.16005 0.16032 0.20689 0.21648 Eigenvalues --- 0.22013 0.23710 0.27573 0.28530 0.30700 Eigenvalues --- 0.36866 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37260 0.37299 0.37443 Eigenvalues --- 0.53933 0.61098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.40676582D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78442 0.12921 0.08638 Iteration 1 RMS(Cart)= 0.00239299 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04908 0.00004 0.00015 -0.00010 0.00005 2.04912 R2 2.05439 0.00002 0.00011 -0.00009 0.00001 2.05440 R3 2.93540 -0.00011 -0.00045 0.00019 -0.00026 2.93514 R4 2.85045 0.00004 0.00007 0.00009 0.00016 2.85061 R5 2.05361 0.00001 0.00015 -0.00015 0.00000 2.05361 R6 2.04774 0.00001 0.00017 -0.00019 -0.00003 2.04771 R7 2.85213 -0.00003 -0.00003 0.00002 -0.00001 2.85212 R8 2.03579 -0.00003 0.00008 -0.00018 -0.00010 2.03569 R9 2.48778 -0.00003 -0.00007 -0.00001 -0.00008 2.48770 R10 2.02856 -0.00001 0.00000 -0.00003 -0.00003 2.02853 R11 2.03046 0.00000 0.00004 -0.00006 -0.00002 2.03044 R12 2.03159 0.00001 0.00007 -0.00007 0.00000 2.03159 R13 2.48745 -0.00001 -0.00002 -0.00005 -0.00007 2.48738 R14 2.02861 -0.00001 0.00001 -0.00003 -0.00002 2.02859 R15 2.03113 -0.00001 0.00004 -0.00008 -0.00004 2.03108 A1 1.87643 0.00003 0.00008 0.00034 0.00042 1.87686 A2 1.90802 -0.00001 -0.00006 0.00016 0.00010 1.90812 A3 1.91525 0.00002 0.00026 -0.00005 0.00021 1.91546 A4 1.89670 -0.00005 -0.00019 -0.00035 -0.00053 1.89616 A5 1.91515 0.00001 0.00018 -0.00028 -0.00009 1.91505 A6 1.95070 0.00000 -0.00026 0.00017 -0.00009 1.95061 A7 1.89327 -0.00003 -0.00013 0.00004 -0.00009 1.89318 A8 1.90586 0.00002 -0.00008 -0.00020 -0.00028 1.90558 A9 1.95291 -0.00010 0.00005 -0.00059 -0.00054 1.95237 A10 1.88228 0.00002 0.00014 0.00038 0.00052 1.88280 A11 1.90281 0.00009 0.00004 0.00082 0.00087 1.90368 A12 1.92510 0.00000 -0.00003 -0.00040 -0.00043 1.92468 A13 2.01203 0.00004 -0.00033 0.00065 0.00032 2.01235 A14 2.18249 -0.00006 0.00009 -0.00041 -0.00031 2.18218 A15 2.08865 0.00001 0.00023 -0.00024 -0.00001 2.08864 A16 2.12679 -0.00003 0.00004 -0.00025 -0.00021 2.12658 A17 2.12560 -0.00001 0.00013 -0.00030 -0.00017 2.12543 A18 2.03078 0.00005 -0.00017 0.00055 0.00038 2.03117 A19 2.01658 0.00001 -0.00024 0.00043 0.00019 2.01677 A20 2.17360 -0.00001 0.00008 -0.00023 -0.00015 2.17345 A21 2.09291 0.00000 0.00014 -0.00021 -0.00007 2.09284 A22 2.12565 -0.00003 0.00009 -0.00033 -0.00024 2.12541 A23 2.12870 -0.00001 0.00007 -0.00019 -0.00012 2.12857 A24 2.02883 0.00004 -0.00016 0.00053 0.00036 2.02920 D1 0.87662 -0.00001 0.00056 0.00142 0.00198 0.87860 D2 -1.17048 -0.00002 0.00051 0.00106 0.00157 -1.16891 D3 2.97639 0.00003 0.00056 0.00210 0.00267 2.97906 D4 -1.16662 -0.00001 0.00060 0.00111 0.00172 -1.16491 D5 3.06946 -0.00002 0.00055 0.00075 0.00131 3.07077 D6 0.93315 0.00003 0.00061 0.00180 0.00240 0.93555 D7 3.00050 0.00001 0.00067 0.00158 0.00225 3.00275 D8 0.95340 0.00000 0.00061 0.00123 0.00184 0.95524 D9 -1.18291 0.00005 0.00067 0.00227 0.00294 -1.17997 D10 3.13694 -0.00004 0.00208 -0.00350 -0.00142 3.13552 D11 0.01051 0.00000 0.00319 -0.00308 0.00011 0.01062 D12 -1.08811 0.00002 0.00244 -0.00328 -0.00083 -1.08894 D13 2.06865 0.00005 0.00355 -0.00286 0.00069 2.06934 D14 1.01723 -0.00004 0.00216 -0.00379 -0.00163 1.01561 D15 -2.10920 0.00000 0.00327 -0.00337 -0.00010 -2.10930 D16 -1.09176 0.00002 0.00150 -0.00057 0.00093 -1.09083 D17 2.04554 -0.00002 0.00103 -0.00189 -0.00086 2.04468 D18 1.00243 -0.00002 0.00141 -0.00035 0.00106 1.00349 D19 -2.14345 -0.00006 0.00093 -0.00167 -0.00074 -2.14419 D20 3.06613 0.00006 0.00159 0.00037 0.00196 3.06809 D21 -0.07975 0.00002 0.00111 -0.00095 0.00016 -0.07959 D22 -3.13997 0.00004 0.00011 0.00109 0.00121 -3.13876 D23 0.00656 -0.00005 -0.00072 -0.00030 -0.00102 0.00554 D24 -0.00284 0.00000 -0.00038 -0.00028 -0.00066 -0.00350 D25 -3.13950 -0.00009 -0.00121 -0.00167 -0.00288 3.14080 D26 3.13222 -0.00003 -0.00093 0.00026 -0.00067 3.13155 D27 -0.01199 0.00004 -0.00052 0.00124 0.00072 -0.01126 D28 0.00641 0.00001 0.00022 0.00069 0.00091 0.00733 D29 -3.13780 0.00008 0.00064 0.00167 0.00231 -3.13549 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.008484 0.001800 NO RMS Displacement 0.002393 0.001200 NO Predicted change in Energy=-7.863993D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767950 1.949549 -0.919309 2 1 0 -0.333881 2.165553 0.050609 3 1 0 -1.214201 2.868757 -1.290517 4 6 0 -1.887084 0.884958 -0.756074 5 1 0 -2.555490 1.207027 0.037953 6 1 0 -1.442116 -0.056092 -0.455037 7 6 0 -2.681392 0.705141 -2.026764 8 1 0 -3.218296 1.577068 -2.361321 9 6 0 -2.747762 -0.408790 -2.725155 10 1 0 -3.328113 -0.479083 -3.625461 11 1 0 -2.225548 -1.297935 -2.423194 12 6 0 0.309559 1.487261 -1.868394 13 1 0 -0.021361 1.241001 -2.861181 14 6 0 1.579918 1.357917 -1.548992 15 1 0 2.309246 1.015929 -2.258559 16 1 0 1.945562 1.589293 -0.565137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084350 0.000000 3 H 1.087143 1.751593 0.000000 4 C 1.553210 2.168664 2.161912 0.000000 5 H 2.159395 2.419603 2.515003 1.086726 0.000000 6 H 2.166251 2.533687 3.050364 1.083602 1.754454 7 C 2.536980 3.458191 2.715869 1.509275 2.128567 8 H 2.867462 3.805729 2.613710 2.197262 2.516497 9 C 3.569663 4.489869 3.892597 2.508352 3.206649 10 H 4.447016 5.428906 4.596589 3.488633 4.106156 11 H 3.864248 4.657667 4.434761 2.767466 3.527172 12 C 1.508476 2.134635 2.136427 2.534811 3.452709 13 H 2.197795 3.070991 2.557233 2.835343 3.850707 14 C 2.501802 2.621760 3.186934 3.587828 4.432015 15 H 3.483443 3.693239 4.096921 4.459126 5.382950 16 H 2.760140 2.430449 3.485299 3.901503 4.557337 6 7 8 9 10 6 H 0.000000 7 C 2.141403 0.000000 8 H 3.075052 1.077243 0.000000 9 C 2.642449 1.316434 2.073020 0.000000 10 H 3.713152 2.092001 2.416169 1.073453 0.000000 11 H 2.455521 2.092191 3.042207 1.074461 1.825271 12 C 2.729081 3.095574 3.563258 3.698143 4.492934 13 H 3.080670 2.838867 3.253183 3.189604 3.804922 14 C 3.511246 4.337412 4.871423 4.820106 5.636938 15 H 4.298214 5.005675 5.556902 5.274548 5.990267 16 H 3.767729 4.932219 5.467345 5.539431 6.438588 11 12 13 14 15 11 H 0.000000 12 C 3.806822 0.000000 13 H 3.390645 1.075071 0.000000 14 C 4.722219 1.316267 2.073548 0.000000 15 H 5.093666 2.091203 2.417755 1.073482 0.000000 16 H 5.402465 2.094133 3.043339 1.074803 1.824470 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 0.702837 0.958714 -0.262379 2 1 0 1.362972 1.659608 0.236402 3 1 0 0.536449 1.326892 -1.271656 4 6 0 -0.659799 0.917161 0.481905 5 1 0 -1.010674 1.937040 0.614973 6 1 0 -0.515612 0.484112 1.464693 7 6 0 -1.696664 0.135279 -0.287174 8 1 0 -1.955547 0.538832 -1.251838 9 6 0 -2.274538 -0.970367 0.133073 10 1 0 -3.005732 -1.487489 -0.458739 11 1 0 -2.041352 -1.402761 1.088648 12 6 0 1.351792 -0.401925 -0.317335 13 1 0 0.771690 -1.173603 -0.790381 14 6 0 2.536814 -0.684041 0.181353 15 1 0 2.953142 -1.671914 0.125312 16 1 0 3.142009 0.060354 0.665932 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0017665 1.9317197 1.6603605 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 217.6800305202 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= 9.80D-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_lowest3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000144 0.000018 -0.000054 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661126 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 0.000002397 -0.000001721 -0.000049634 2 1 -0.000002723 -0.000000084 0.000005695 3 1 -0.000007108 0.000017926 -0.000002055 4 6 -0.000018007 -0.000025424 -0.000006021 5 1 0.000014749 0.000004566 -0.000014973 6 1 0.000003913 -0.000020567 0.000012150 7 6 -0.000000533 0.000057804 0.000032502 8 1 -0.000021598 0.000006490 0.000011830 9 6 0.000025999 -0.000031468 -0.000040235 10 1 -0.000002087 -0.000003883 0.000004132 11 1 -0.000023624 -0.000016423 0.000012101 12 6 -0.000028709 -0.000006365 0.000015485 13 1 -0.000006118 0.000023774 0.000001334 14 6 0.000045983 -0.000021612 0.000020495 15 1 0.000004674 0.000005009 0.000000689 16 1 0.000012790 0.000011976 -0.000003497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057804 RMS 0.000020085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065981 RMS 0.000018461 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 1 2 3 4 5 6 DE= -4.81D-07 DEPred=-7.86D-07 R= 6.12D-01 Trust test= 6.12D-01 RLast= 8.68D-03 DXMaxT set to 5.94D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00216 0.00237 0.00290 0.01256 0.01688 Eigenvalues --- 0.02613 0.02681 0.02841 0.03950 0.04415 Eigenvalues --- 0.04605 0.05331 0.05420 0.08976 0.09369 Eigenvalues --- 0.12417 0.12696 0.14722 0.15915 0.16000 Eigenvalues --- 0.16001 0.16006 0.16026 0.20612 0.21178 Eigenvalues --- 0.22004 0.24334 0.27501 0.28503 0.31500 Eigenvalues --- 0.36923 0.37182 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37445 0.37476 Eigenvalues --- 0.53933 0.61912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.39792232D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71719 0.25396 0.02210 0.00674 Iteration 1 RMS(Cart)= 0.00142357 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04912 0.00000 0.00000 0.00002 0.00002 2.04915 R2 2.05440 0.00002 0.00001 0.00004 0.00005 2.05445 R3 2.93514 0.00004 0.00003 0.00000 0.00003 2.93517 R4 2.85061 -0.00001 -0.00005 0.00003 -0.00002 2.85059 R5 2.05361 -0.00002 0.00001 -0.00004 -0.00003 2.05359 R6 2.04771 0.00002 0.00003 0.00003 0.00005 2.04777 R7 2.85212 -0.00001 0.00000 -0.00004 -0.00005 2.85207 R8 2.03569 0.00001 0.00004 -0.00002 0.00002 2.03572 R9 2.48770 0.00006 0.00002 0.00005 0.00007 2.48777 R10 2.02853 0.00000 0.00001 -0.00002 -0.00001 2.02853 R11 2.03044 0.00001 0.00001 0.00000 0.00002 2.03045 R12 2.03159 0.00000 0.00001 -0.00001 0.00000 2.03159 R13 2.48738 0.00007 0.00002 0.00006 0.00008 2.48747 R14 2.02859 0.00000 0.00001 -0.00001 0.00000 2.02859 R15 2.03108 0.00000 0.00002 -0.00001 0.00001 2.03109 A1 1.87686 0.00001 -0.00012 0.00010 -0.00003 1.87683 A2 1.90812 -0.00002 -0.00004 -0.00012 -0.00017 1.90795 A3 1.91546 -0.00002 -0.00003 -0.00004 -0.00007 1.91539 A4 1.89616 -0.00001 0.00014 -0.00017 -0.00003 1.89613 A5 1.91505 -0.00001 0.00004 0.00004 0.00008 1.91514 A6 1.95061 0.00006 0.00001 0.00019 0.00020 1.95081 A7 1.89318 -0.00002 0.00001 -0.00026 -0.00025 1.89293 A8 1.90558 0.00000 0.00008 0.00003 0.00011 1.90568 A9 1.95237 0.00003 0.00017 -0.00012 0.00005 1.95242 A10 1.88280 0.00000 -0.00014 0.00017 0.00003 1.88282 A11 1.90368 -0.00002 -0.00027 0.00020 -0.00007 1.90361 A12 1.92468 0.00000 0.00014 0.00000 0.00014 1.92481 A13 2.01235 0.00000 -0.00013 0.00011 -0.00002 2.01232 A14 2.18218 0.00000 0.00010 -0.00012 -0.00001 2.18217 A15 2.08864 0.00001 0.00003 0.00001 0.00004 2.08868 A16 2.12658 0.00000 0.00007 -0.00008 -0.00001 2.12657 A17 2.12543 0.00001 0.00007 -0.00003 0.00004 2.12547 A18 2.03117 -0.00001 -0.00014 0.00011 -0.00003 2.03114 A19 2.01677 -0.00002 -0.00009 0.00000 -0.00009 2.01669 A20 2.17345 0.00001 0.00006 0.00000 0.00006 2.17351 A21 2.09284 0.00001 0.00003 0.00000 0.00004 2.09288 A22 2.12541 0.00000 0.00008 -0.00010 -0.00001 2.12540 A23 2.12857 0.00001 0.00005 0.00001 0.00006 2.12863 A24 2.02920 -0.00001 -0.00013 0.00009 -0.00004 2.02915 D1 0.87860 -0.00001 -0.00058 -0.00088 -0.00147 0.87713 D2 -1.16891 0.00000 -0.00046 -0.00095 -0.00141 -1.17032 D3 2.97906 -0.00002 -0.00081 -0.00088 -0.00169 2.97737 D4 -1.16491 0.00001 -0.00049 -0.00083 -0.00132 -1.16623 D5 3.07077 0.00001 -0.00037 -0.00090 -0.00127 3.06950 D6 0.93555 -0.00001 -0.00072 -0.00083 -0.00155 0.93401 D7 3.00275 -0.00001 -0.00064 -0.00089 -0.00154 3.00122 D8 0.95524 0.00000 -0.00052 -0.00096 -0.00148 0.95376 D9 -1.17997 -0.00003 -0.00087 -0.00089 -0.00176 -1.18173 D10 3.13552 0.00001 0.00053 0.00007 0.00060 3.13612 D11 0.01062 0.00000 0.00031 -0.00008 0.00023 0.01084 D12 -1.08894 0.00000 0.00039 0.00019 0.00057 -1.08837 D13 2.06934 -0.00001 0.00016 0.00004 0.00020 2.06954 D14 1.01561 0.00001 0.00060 0.00012 0.00072 1.01633 D15 -2.10930 0.00000 0.00037 -0.00002 0.00035 -2.10895 D16 -1.09083 0.00001 -0.00002 0.00099 0.00097 -1.08986 D17 2.04468 0.00002 0.00033 0.00103 0.00136 2.04603 D18 1.00349 -0.00001 -0.00008 0.00072 0.00064 1.00413 D19 -2.14419 0.00000 0.00026 0.00076 0.00103 -2.14316 D20 3.06809 -0.00001 -0.00034 0.00105 0.00071 3.06880 D21 -0.07959 0.00000 0.00001 0.00109 0.00110 -0.07849 D22 -3.13876 -0.00001 -0.00021 -0.00009 -0.00030 -3.13906 D23 0.00554 0.00002 0.00026 -0.00002 0.00024 0.00578 D24 -0.00350 0.00000 0.00015 -0.00005 0.00010 -0.00340 D25 3.14080 0.00003 0.00062 0.00002 0.00064 3.14144 D26 3.13155 0.00001 -0.00001 0.00034 0.00033 3.13189 D27 -0.01126 -0.00001 -0.00028 0.00032 0.00004 -0.01122 D28 0.00733 0.00000 -0.00024 0.00019 -0.00005 0.00728 D29 -3.13549 -0.00002 -0.00051 0.00017 -0.00034 -3.13583 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004740 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-1.117094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767826 1.949398 -0.920020 2 1 0 -0.334378 2.166046 0.050045 3 1 0 -1.214433 2.868229 -1.291807 4 6 0 -1.886524 0.884345 -0.756650 5 1 0 -2.554409 1.206026 0.037951 6 1 0 -1.441166 -0.056763 -0.456274 7 6 0 -2.681743 0.705067 -2.026817 8 1 0 -3.218430 1.577322 -2.360909 9 6 0 -2.749447 -0.408913 -2.725070 10 1 0 -3.330622 -0.478891 -3.624866 11 1 0 -2.227958 -1.298541 -2.423251 12 6 0 0.310498 1.487323 -1.868271 13 1 0 -0.019699 1.241021 -2.861289 14 6 0 1.580760 1.358580 -1.548059 15 1 0 2.310698 1.016999 -2.257198 16 1 0 1.945769 1.590308 -0.564046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084362 0.000000 3 H 1.087168 1.751607 0.000000 4 C 1.553226 2.168564 2.161919 0.000000 5 H 2.159210 2.418744 2.515296 1.086711 0.000000 6 H 2.166363 2.534210 3.050427 1.083631 1.754481 7 C 2.537014 3.458026 2.715237 1.509251 2.128484 8 H 2.867065 3.804872 2.612552 2.197234 2.516608 9 C 3.570246 4.490461 3.892323 2.508352 3.206299 10 H 4.447550 5.429378 4.596154 3.488623 4.105811 11 H 3.865333 4.658992 4.435017 2.767513 3.526605 12 C 1.508468 2.134588 2.136499 2.534993 3.452608 13 H 2.197729 3.070921 2.557043 2.835799 3.851178 14 C 2.501871 2.621773 3.187132 3.587937 4.431515 15 H 3.483493 3.693251 4.097021 4.459362 5.382630 16 H 2.760301 2.430567 3.485627 3.901532 4.556499 6 7 8 9 10 6 H 0.000000 7 C 2.141500 0.000000 8 H 3.075148 1.077255 0.000000 9 C 2.642545 1.316470 2.073087 0.000000 10 H 3.713248 2.092023 2.416234 1.073449 0.000000 11 H 2.455617 2.092254 3.042287 1.074469 1.825259 12 C 2.728784 3.096865 3.564285 3.700416 4.495484 13 H 3.080407 2.840786 3.255051 3.192548 3.808327 14 C 3.511016 4.338805 4.872454 4.822871 5.640133 15 H 4.297997 5.007479 5.558415 5.277992 5.994388 16 H 3.767730 4.933277 5.467892 5.541838 6.441313 11 12 13 14 15 11 H 0.000000 12 C 3.809567 0.000000 13 H 3.393768 1.075072 0.000000 14 C 4.725737 1.316311 2.073611 0.000000 15 H 5.097911 2.091236 2.417822 1.073482 0.000000 16 H 5.405747 2.094211 3.043418 1.074807 1.824450 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 0.702798 0.958065 -0.262614 2 1 0 1.362672 1.659544 0.235718 3 1 0 0.535853 1.325837 -1.271974 4 6 0 -0.659560 0.916241 0.482197 5 1 0 -1.009901 1.936177 0.616106 6 1 0 -0.515178 0.482410 1.464643 7 6 0 -1.697048 0.135524 -0.287178 8 1 0 -1.955515 0.539641 -1.251731 9 6 0 -2.276212 -0.969560 0.132883 10 1 0 -3.008004 -1.485717 -0.459026 11 1 0 -2.043901 -1.402169 1.088584 12 6 0 1.352635 -0.402157 -0.317233 13 1 0 0.773074 -1.174207 -0.790337 14 6 0 2.537919 -0.683433 0.181427 15 1 0 2.954956 -1.671005 0.125332 16 1 0 3.142744 0.061409 0.665793 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086949 1.9299441 1.6594941 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 217.6623539281 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= 9.80D-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_lowest3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 0.000004 0.000037 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661216 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 0.000018733 -0.000007088 0.000004413 2 1 0.000002893 0.000006068 -0.000002547 3 1 0.000008283 0.000001593 0.000000097 4 6 -0.000005001 -0.000002164 -0.000005748 5 1 -0.000003661 -0.000005145 -0.000004175 6 1 -0.000006274 0.000000587 0.000003011 7 6 -0.000000054 -0.000005745 0.000008839 8 1 -0.000002432 0.000000645 0.000001689 9 6 0.000000942 -0.000002263 -0.000004157 10 1 0.000002504 -0.000000857 -0.000002594 11 1 -0.000002993 0.000000765 0.000000181 12 6 -0.000005405 0.000013129 0.000007820 13 1 -0.000002116 0.000001412 -0.000005213 14 6 -0.000005089 -0.000000488 -0.000000690 15 1 -0.000000573 -0.000006165 0.000001847 16 1 0.000000243 0.000005717 -0.000002772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018733 RMS 0.000005173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021632 RMS 0.000004576 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 1 2 3 4 5 6 7 DE= -9.00D-08 DEPred=-1.12D-07 R= 8.06D-01 Trust test= 8.06D-01 RLast= 5.37D-03 DXMaxT set to 5.94D-01 ITU= 0 0 1 0 1 1 0 Eigenvalues --- 0.00218 0.00238 0.00364 0.01257 0.01695 Eigenvalues --- 0.02664 0.02687 0.02839 0.03904 0.04417 Eigenvalues --- 0.04744 0.05344 0.05410 0.08970 0.09707 Eigenvalues --- 0.12474 0.12678 0.14745 0.15910 0.15974 Eigenvalues --- 0.16001 0.16002 0.16030 0.20519 0.21204 Eigenvalues --- 0.21998 0.24583 0.27494 0.28585 0.31092 Eigenvalues --- 0.36941 0.37108 0.37207 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37276 0.37425 0.37494 Eigenvalues --- 0.53993 0.61291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.04487504D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.68793 0.23526 0.07889 0.00168 -0.00376 Iteration 1 RMS(Cart)= 0.00030329 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04915 0.00000 -0.00002 0.00002 0.00000 2.04915 R2 2.05445 0.00000 -0.00002 0.00002 0.00000 2.05445 R3 2.93517 0.00002 0.00003 0.00003 0.00006 2.93523 R4 2.85059 -0.00001 -0.00001 -0.00003 -0.00004 2.85055 R5 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R6 2.04777 0.00000 -0.00002 0.00002 0.00000 2.04776 R7 2.85207 0.00000 0.00001 -0.00002 -0.00001 2.85206 R8 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R9 2.48777 0.00001 -0.00001 0.00002 0.00001 2.48778 R10 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.03159 0.00001 0.00000 0.00001 0.00001 2.03160 R13 2.48747 -0.00001 -0.00002 0.00001 0.00000 2.48747 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 1.87683 0.00000 -0.00003 0.00000 -0.00003 1.87680 A2 1.90795 0.00001 0.00004 0.00001 0.00006 1.90801 A3 1.91539 0.00000 0.00000 0.00002 0.00002 1.91541 A4 1.89613 0.00001 0.00006 -0.00004 0.00002 1.89615 A5 1.91514 -0.00001 -0.00003 -0.00004 -0.00006 1.91507 A6 1.95081 -0.00001 -0.00004 0.00004 0.00000 1.95081 A7 1.89293 0.00001 0.00009 -0.00006 0.00003 1.89296 A8 1.90568 0.00000 -0.00001 0.00003 0.00002 1.90571 A9 1.95242 0.00000 0.00003 -0.00001 0.00002 1.95244 A10 1.88282 0.00000 -0.00006 0.00003 -0.00003 1.88279 A11 1.90361 0.00000 -0.00006 0.00003 -0.00003 1.90358 A12 1.92481 0.00000 0.00000 -0.00002 -0.00001 1.92480 A13 2.01232 0.00000 -0.00001 0.00000 -0.00001 2.01231 A14 2.18217 0.00000 0.00003 -0.00001 0.00002 2.18218 A15 2.08868 0.00000 -0.00002 0.00002 0.00000 2.08868 A16 2.12657 0.00000 0.00002 -0.00001 0.00001 2.12658 A17 2.12547 0.00000 0.00000 0.00000 0.00000 2.12548 A18 2.03114 0.00000 -0.00002 0.00001 -0.00001 2.03112 A19 2.01669 0.00000 0.00001 -0.00003 -0.00001 2.01667 A20 2.17351 0.00000 0.00000 0.00001 0.00001 2.17352 A21 2.09288 0.00000 -0.00001 0.00001 0.00000 2.09288 A22 2.12540 0.00000 0.00002 -0.00002 0.00000 2.12540 A23 2.12863 0.00000 -0.00001 0.00001 0.00000 2.12863 A24 2.02915 0.00000 -0.00002 0.00001 -0.00001 2.02915 D1 0.87713 0.00000 0.00024 0.00014 0.00038 0.87751 D2 -1.17032 0.00000 0.00026 0.00012 0.00038 -1.16994 D3 2.97737 0.00000 0.00024 0.00013 0.00037 2.97774 D4 -1.16623 0.00000 0.00022 0.00015 0.00037 -1.16586 D5 3.06950 0.00000 0.00024 0.00014 0.00038 3.06988 D6 0.93401 0.00000 0.00022 0.00014 0.00037 0.93437 D7 3.00122 0.00001 0.00024 0.00020 0.00044 3.00165 D8 0.95376 0.00000 0.00026 0.00018 0.00045 0.95421 D9 -1.18173 0.00001 0.00024 0.00019 0.00043 -1.18130 D10 3.13612 0.00000 -0.00019 -0.00002 -0.00021 3.13591 D11 0.01084 0.00000 -0.00016 0.00001 -0.00016 0.01068 D12 -1.08837 0.00000 -0.00025 -0.00003 -0.00028 -1.08864 D13 2.06954 0.00000 -0.00022 0.00000 -0.00022 2.06932 D14 1.01633 0.00000 -0.00021 -0.00008 -0.00029 1.01603 D15 -2.10895 0.00000 -0.00019 -0.00005 -0.00024 -2.10919 D16 -1.08986 0.00000 -0.00036 0.00010 -0.00026 -1.09012 D17 2.04603 0.00000 -0.00040 0.00010 -0.00030 2.04574 D18 1.00413 0.00000 -0.00028 0.00005 -0.00023 1.00390 D19 -2.14316 0.00000 -0.00031 0.00005 -0.00027 -2.14343 D20 3.06880 0.00000 -0.00038 0.00009 -0.00029 3.06850 D21 -0.07849 0.00000 -0.00042 0.00009 -0.00033 -0.07883 D22 -3.13906 0.00000 0.00007 0.00002 0.00009 -3.13897 D23 0.00578 0.00000 0.00005 0.00007 0.00012 0.00590 D24 -0.00340 0.00000 0.00003 0.00001 0.00005 -0.00335 D25 3.14144 0.00000 0.00001 0.00007 0.00008 3.14152 D26 3.13189 -0.00001 -0.00009 -0.00008 -0.00016 3.13172 D27 -0.01122 -0.00001 -0.00007 -0.00012 -0.00019 -0.01141 D28 0.00728 0.00000 -0.00006 -0.00005 -0.00011 0.00717 D29 -3.13583 0.00000 -0.00004 -0.00009 -0.00013 -3.13596 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000978 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-1.005878D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5085 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5093 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0745 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5346 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3176 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.7439 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6402 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7292 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.7734 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.4566 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.1877 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.8653 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8777 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.0688 -DE/DX = 0.0 ! ! A12 A(6,4,7) 110.2836 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.2977 -DE/DX = 0.0 ! ! A14 A(4,7,9) 125.0289 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6727 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.8435 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.7806 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3756 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.5476 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.5329 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.913 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7764 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9616 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2619 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 50.256 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -67.0546 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 170.5906 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -66.8201 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 175.8693 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 53.5146 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 171.957 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) 54.6465 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) -67.7083 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 179.6862 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 0.6211 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -62.3588 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 118.5762 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 58.2312 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -120.8339 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -62.4444 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 117.2292 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 57.5323 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -122.7941 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 175.8291 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -4.4974 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) -179.8549 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) 0.331 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.1946 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 179.9914 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) 179.4438 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) -0.6429 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.417 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.6697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767826 1.949398 -0.920020 2 1 0 -0.334378 2.166046 0.050045 3 1 0 -1.214433 2.868229 -1.291807 4 6 0 -1.886524 0.884345 -0.756650 5 1 0 -2.554409 1.206026 0.037951 6 1 0 -1.441166 -0.056763 -0.456274 7 6 0 -2.681743 0.705067 -2.026817 8 1 0 -3.218430 1.577322 -2.360909 9 6 0 -2.749447 -0.408913 -2.725070 10 1 0 -3.330622 -0.478891 -3.624866 11 1 0 -2.227958 -1.298541 -2.423251 12 6 0 0.310498 1.487323 -1.868271 13 1 0 -0.019699 1.241021 -2.861289 14 6 0 1.580760 1.358580 -1.548059 15 1 0 2.310698 1.016999 -2.257198 16 1 0 1.945769 1.590308 -0.564046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084362 0.000000 3 H 1.087168 1.751607 0.000000 4 C 1.553226 2.168564 2.161919 0.000000 5 H 2.159210 2.418744 2.515296 1.086711 0.000000 6 H 2.166363 2.534210 3.050427 1.083631 1.754481 7 C 2.537014 3.458026 2.715237 1.509251 2.128484 8 H 2.867065 3.804872 2.612552 2.197234 2.516608 9 C 3.570246 4.490461 3.892323 2.508352 3.206299 10 H 4.447550 5.429378 4.596154 3.488623 4.105811 11 H 3.865333 4.658992 4.435017 2.767513 3.526605 12 C 1.508468 2.134588 2.136499 2.534993 3.452608 13 H 2.197729 3.070921 2.557043 2.835799 3.851178 14 C 2.501871 2.621773 3.187132 3.587937 4.431515 15 H 3.483493 3.693251 4.097021 4.459362 5.382630 16 H 2.760301 2.430567 3.485627 3.901532 4.556499 6 7 8 9 10 6 H 0.000000 7 C 2.141500 0.000000 8 H 3.075148 1.077255 0.000000 9 C 2.642545 1.316470 2.073087 0.000000 10 H 3.713248 2.092023 2.416234 1.073449 0.000000 11 H 2.455617 2.092254 3.042287 1.074469 1.825259 12 C 2.728784 3.096865 3.564285 3.700416 4.495484 13 H 3.080407 2.840786 3.255051 3.192548 3.808327 14 C 3.511016 4.338805 4.872454 4.822871 5.640133 15 H 4.297997 5.007479 5.558415 5.277992 5.994388 16 H 3.767730 4.933277 5.467892 5.541838 6.441313 11 12 13 14 15 11 H 0.000000 12 C 3.809567 0.000000 13 H 3.393768 1.075072 0.000000 14 C 4.725737 1.316311 2.073611 0.000000 15 H 5.097911 2.091236 2.417822 1.073482 0.000000 16 H 5.405747 2.094211 3.043418 1.074807 1.824450 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 0.702798 0.958065 -0.262614 2 1 0 1.362672 1.659544 0.235718 3 1 0 0.535853 1.325837 -1.271974 4 6 0 -0.659560 0.916241 0.482197 5 1 0 -1.009901 1.936177 0.616106 6 1 0 -0.515178 0.482410 1.464643 7 6 0 -1.697048 0.135524 -0.287178 8 1 0 -1.955515 0.539641 -1.251731 9 6 0 -2.276212 -0.969560 0.132883 10 1 0 -3.008004 -1.485717 -0.459026 11 1 0 -2.043901 -1.402169 1.088584 12 6 0 1.352635 -0.402157 -0.317233 13 1 0 0.773074 -1.174207 -0.790337 14 6 0 2.537919 -0.683433 0.181427 15 1 0 2.954956 -1.671005 0.125332 16 1 0 3.142744 0.061409 0.665793 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086949 1.9299441 1.6594941 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35808 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43552 0.50526 0.52539 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86676 0.87431 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01303 1.02699 1.04080 Alpha virt. eigenvalues -- 1.08676 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17223 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38374 1.40006 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44694 1.53750 1.59655 1.63875 1.66022 Alpha virt. eigenvalues -- 1.73926 1.77060 2.01322 2.08155 2.33007 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462646 0.393967 0.383749 0.248833 -0.044843 -0.041347 2 H 0.393967 0.491675 -0.023281 -0.037517 -0.002194 -0.000743 3 H 0.383749 -0.023281 0.514249 -0.048723 -0.000456 0.003158 4 C 0.248833 -0.037517 -0.048723 5.455999 0.386852 0.388731 5 H -0.044843 -0.002194 -0.000456 0.386852 0.503822 -0.021916 6 H -0.041347 -0.000743 0.003158 0.388731 -0.021916 0.489411 7 C -0.091488 0.003526 -0.001457 0.270157 -0.048690 -0.048852 8 H 0.000036 -0.000037 0.001980 -0.040630 -0.000653 0.002209 9 C 0.000617 -0.000048 0.000181 -0.078900 0.001058 0.001850 10 H -0.000071 0.000001 0.000000 0.002579 -0.000063 0.000054 11 H 0.000001 0.000000 0.000006 -0.001786 0.000055 0.002247 12 C 0.265665 -0.050609 -0.048360 -0.090474 0.004086 -0.000315 13 H -0.039529 0.002173 -0.000049 -0.001724 0.000020 0.000339 14 C -0.080358 0.001973 0.000665 0.000539 -0.000026 0.000864 15 H 0.002671 0.000058 -0.000066 -0.000070 0.000001 -0.000011 16 H -0.001840 0.002396 0.000083 0.000013 -0.000001 0.000046 7 8 9 10 11 12 1 C -0.091488 0.000036 0.000617 -0.000071 0.000001 0.265665 2 H 0.003526 -0.000037 -0.000048 0.000001 0.000000 -0.050609 3 H -0.001457 0.001980 0.000181 0.000000 0.000006 -0.048360 4 C 0.270157 -0.040630 -0.078900 0.002579 -0.001786 -0.090474 5 H -0.048690 -0.000653 0.001058 -0.000063 0.000055 0.004086 6 H -0.048852 0.002209 0.001850 0.000054 0.002247 -0.000315 7 C 5.288887 0.397755 0.541983 -0.051580 -0.054378 -0.000159 8 H 0.397755 0.460402 -0.041056 -0.002096 0.002299 0.000154 9 C 0.541983 -0.041056 5.195645 0.395995 0.399409 0.000110 10 H -0.051580 -0.002096 0.395995 0.466346 -0.021369 0.000002 11 H -0.054378 0.002299 0.399409 -0.021369 0.464954 0.000066 12 C -0.000159 0.000154 0.000110 0.000002 0.000066 5.290687 13 H 0.004258 0.000078 0.001671 0.000035 0.000050 0.394989 14 C 0.000198 0.000000 0.000054 0.000000 0.000004 0.544567 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051774 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054818 13 14 15 16 1 C -0.039529 -0.080358 0.002671 -0.001840 2 H 0.002173 0.001973 0.000058 0.002396 3 H -0.000049 0.000665 -0.000066 0.000083 4 C -0.001724 0.000539 -0.000070 0.000013 5 H 0.000020 -0.000026 0.000001 -0.000001 6 H 0.000339 0.000864 -0.000011 0.000046 7 C 0.004258 0.000198 0.000001 -0.000001 8 H 0.000078 0.000000 0.000000 0.000000 9 C 0.001671 0.000054 0.000000 0.000000 10 H 0.000035 0.000000 0.000000 0.000000 11 H 0.000050 0.000004 0.000000 0.000000 12 C 0.394989 0.544567 -0.051774 -0.054818 13 H 0.441885 -0.038971 -0.001941 0.002189 14 C -0.038971 5.195734 0.396778 0.399796 15 H -0.001941 0.396778 0.467842 -0.021972 16 H 0.002189 0.399796 -0.021972 0.472542 Mulliken charges: 1 1 C -0.458708 2 H 0.218662 3 H 0.218321 4 C -0.453877 5 H 0.222948 6 H 0.224275 7 C -0.210161 8 H 0.219558 9 C -0.418570 10 H 0.210166 11 H 0.208443 12 C -0.203818 13 H 0.234527 14 C -0.421816 15 H 0.208482 16 H 0.201568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021726 4 C -0.006654 7 C 0.009397 9 C 0.000039 12 C 0.030709 14 C -0.011766 Electronic spatial extent (au): = 772.0748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2968 Z= -0.0516 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0493 YY= -37.4385 ZZ= -39.2183 XY= 0.8898 XZ= 2.1012 YZ= -0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1472 YY= 1.4635 ZZ= -0.3163 XY= 0.8898 XZ= 2.1012 YZ= -0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7471 YYY= -0.4713 ZZZ= -0.0857 XYY= 0.1321 XXY= -4.9295 XXZ= 1.0540 XZZ= -4.0057 YZZ= 0.8149 YYZ= 0.1328 XYZ= 1.8113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9153 YYYY= -212.8574 ZZZZ= -90.0147 XXXY= 11.2239 XXXZ= 30.2917 YYYX= -2.8086 YYYZ= 1.4245 ZZZX= 2.5802 ZZZY= -2.9706 XXYY= -148.5394 XXZZ= -145.8877 YYZZ= -50.9536 XXYZ= 1.3004 YYXZ= -0.0243 ZZXY= 3.3533 N-N= 2.176623539281D+02 E-N=-9.735414765506D+02 KE= 2.312810416917D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RHF|3-21G|C6H10|ZH2613|18-Jan-2016 |0||# opt rhf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.7 67826193,1.9493978091,-0.9200202967|H,-0.3343780911,2.1660457032,0.050 0451887|H,-1.2144330199,2.8682292734,-1.2918069983|C,-1.8865243267,0.8 843453503,-0.75665041|H,-2.554409022,1.206025757,0.0379512743|H,-1.441 166336,-0.0567634732,-0.4562742583|C,-2.6817433912,0.7050671467,-2.026 8174417|H,-3.2184304767,1.5773216821,-2.3609088558|C,-2.7494469613,-0. 4089133241,-2.7250701508|H,-3.3306217503,-0.4788912608,-3.6248660859|H ,-2.227958111,-1.2985414071,-2.4232514443|C,0.3104981146,1.4873229628, -1.8682705311|H,-0.019699358,1.2410206951,-2.8612886649|C,1.5807602204 ,1.3585804167,-1.5480592671|H,2.310697854,1.0169985059,-2.2571976294|H ,1.9457693982,1.5903080629,-0.5640462587||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-231.6926612|RMSD=2.995e-009|RMSF=5.173e-006|Dipole=-0.10265 51,0.0566927,0.0647606|Quadrupole=-0.5522579,-0.414728,0.9669858,-1.27 38232,0.8885952,0.8705743|PG=C01 [X(C6H10)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 14:55:04 2016.