Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3136. 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 28-Nov-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_chair_IRC_OPT_321G.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- opt --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.51903 -0.07658 -0.27775 H 1.61514 -0.10903 -1.35032 C 2.0664 -1.02265 0.45488 C 0.73056 1.08976 0.26236 H 0.72576 1.06623 1.34698 H 1.20642 2.01792 -0.04277 H 1.98719 -1.0278 1.5269 H 2.61372 -1.83418 0.01455 C -1.51903 -0.0766 0.27775 H -1.61514 -0.10905 1.35032 C -0.73057 1.08975 -0.26236 C -2.06638 -1.02268 -0.45488 H -1.98718 -1.02783 -1.5269 H -2.6137 -1.83422 -0.01455 H -0.72577 1.06622 -1.34698 H -1.20645 2.01791 0.04277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,4) 1.5079 estimate D2E/DX2 ! ! R4 R(3,7) 1.075 estimate D2E/DX2 ! ! R5 R(3,8) 1.0733 estimate D2E/DX2 ! ! R6 R(4,5) 1.0849 estimate D2E/DX2 ! ! R7 R(4,6) 1.0868 estimate D2E/DX2 ! ! R8 R(4,11) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.5079 estimate D2E/DX2 ! ! R11 R(9,12) 1.3158 estimate D2E/DX2 ! ! R12 R(11,15) 1.0849 estimate D2E/DX2 ! ! R13 R(11,16) 1.0868 estimate D2E/DX2 ! ! R14 R(12,13) 1.075 estimate D2E/DX2 ! ! R15 R(12,14) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7052 estimate D2E/DX2 ! ! A2 A(2,1,4) 115.2484 estimate D2E/DX2 ! ! A3 A(3,1,4) 125.0449 estimate D2E/DX2 ! ! A4 A(1,3,7) 121.8742 estimate D2E/DX2 ! ! A5 A(1,3,8) 121.8254 estimate D2E/DX2 ! ! A6 A(7,3,8) 116.3 estimate D2E/DX2 ! ! A7 A(1,4,5) 110.0989 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.3343 estimate D2E/DX2 ! ! A9 A(1,4,11) 111.7808 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.5276 estimate D2E/DX2 ! ! A11 A(5,4,11) 109.4956 estimate D2E/DX2 ! ! A12 A(6,4,11) 108.4945 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.2484 estimate D2E/DX2 ! ! A14 A(10,9,12) 119.7052 estimate D2E/DX2 ! ! A15 A(11,9,12) 125.0449 estimate D2E/DX2 ! ! A16 A(4,11,9) 111.7808 estimate D2E/DX2 ! ! A17 A(4,11,15) 109.4956 estimate D2E/DX2 ! ! A18 A(4,11,16) 108.4945 estimate D2E/DX2 ! ! A19 A(9,11,15) 110.0989 estimate D2E/DX2 ! ! A20 A(9,11,16) 109.3343 estimate D2E/DX2 ! ! A21 A(15,11,16) 107.5276 estimate D2E/DX2 ! ! A22 A(9,12,13) 121.8742 estimate D2E/DX2 ! ! A23 A(9,12,14) 121.8254 estimate D2E/DX2 ! ! A24 A(13,12,14) 116.3 estimate D2E/DX2 ! ! D1 D(2,1,3,7) -179.6329 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 0.1323 estimate D2E/DX2 ! ! D3 D(4,1,3,7) -0.1016 estimate D2E/DX2 ! ! D4 D(4,1,3,8) 179.6636 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -177.3492 estimate D2E/DX2 ! ! D6 D(2,1,4,6) -59.4282 estimate D2E/DX2 ! ! D7 D(2,1,4,11) 60.7186 estimate D2E/DX2 ! ! D8 D(3,1,4,5) 3.1009 estimate D2E/DX2 ! ! D9 D(3,1,4,6) 121.0219 estimate D2E/DX2 ! ! D10 D(3,1,4,11) -118.8313 estimate D2E/DX2 ! ! D11 D(1,4,11,9) 67.1931 estimate D2E/DX2 ! ! D12 D(1,4,11,15) -55.0852 estimate D2E/DX2 ! ! D13 D(1,4,11,16) -172.1694 estimate D2E/DX2 ! ! D14 D(5,4,11,9) -55.0852 estimate D2E/DX2 ! ! D15 D(5,4,11,15) -177.3635 estimate D2E/DX2 ! ! D16 D(5,4,11,16) 65.5523 estimate D2E/DX2 ! ! D17 D(6,4,11,9) -172.1695 estimate D2E/DX2 ! ! D18 D(6,4,11,15) 65.5523 estimate D2E/DX2 ! ! D19 D(6,4,11,16) -51.532 estimate D2E/DX2 ! ! D20 D(10,9,11,4) 60.7186 estimate D2E/DX2 ! ! D21 D(10,9,11,15) -177.3492 estimate D2E/DX2 ! ! D22 D(10,9,11,16) -59.4282 estimate D2E/DX2 ! ! D23 D(12,9,11,4) -118.8313 estimate D2E/DX2 ! ! D24 D(12,9,11,15) 3.1009 estimate D2E/DX2 ! ! D25 D(12,9,11,16) 121.0219 estimate D2E/DX2 ! ! D26 D(10,9,12,13) -179.6329 estimate D2E/DX2 ! ! D27 D(10,9,12,14) 0.1323 estimate D2E/DX2 ! ! D28 D(11,9,12,13) -0.1016 estimate D2E/DX2 ! ! D29 D(11,9,12,14) 179.6635 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 1.519028 -0.076578 -0.277749 2 1 0 1.615142 -0.109029 -1.350322 3 6 0 2.066396 -1.022648 0.454876 4 6 0 0.730559 1.089756 0.262360 5 1 0 0.725755 1.066228 1.346981 6 1 0 1.206422 2.017922 -0.042772 7 1 0 1.987194 -1.027801 1.526900 8 1 0 2.613723 -1.834183 0.014548 9 6 0 -1.519027 -0.076598 0.277749 10 1 0 -1.615140 -0.109050 1.350322 11 6 0 -0.730573 1.089747 -0.262360 12 6 0 -2.066383 -1.022675 -0.454876 13 1 0 -1.987180 -1.027826 -1.526900 14 1 0 -2.613699 -1.834217 -0.014548 15 1 0 -0.725769 1.066219 -1.346981 16 1 0 -1.206448 2.017907 0.042772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072937 0.000000 4 C 1.507891 2.195522 2.506746 0.000000 5 H 2.138933 3.073708 2.637532 1.084887 0.000000 6 H 2.130696 2.529952 3.198793 1.086758 1.751621 7 H 2.093027 3.043184 1.074958 2.768075 2.451236 8 H 2.091165 2.415821 1.073333 3.486709 3.708394 9 C 3.088423 3.531952 3.712363 2.534020 2.736486 10 H 3.531951 4.210487 3.897460 2.850105 2.619366 11 C 2.534020 2.850106 3.577663 1.552494 2.170581 12 C 3.712364 3.897461 4.231727 3.577664 3.925078 13 H 3.841711 3.721840 4.512088 3.882230 4.472613 14 H 4.498667 4.758536 4.773080 4.450883 4.627990 15 H 2.736486 2.619367 3.925078 2.170581 3.060123 16 H 3.452220 3.798149 4.486236 2.159092 2.517948 6 7 8 9 10 6 H 0.000000 7 H 3.514243 0.000000 8 H 4.101523 1.824829 0.000000 9 C 3.452220 3.841712 4.498667 0.000000 10 H 3.798149 3.721840 4.758535 1.077360 0.000000 11 C 2.159092 3.882231 4.450883 1.507892 2.195522 12 C 4.486236 4.512089 4.773080 1.315827 2.072938 13 H 4.655997 5.012120 4.918799 2.093027 3.043184 14 H 5.425228 4.918799 5.227503 2.091164 2.415821 15 H 2.517948 4.472614 4.627991 2.138934 3.073708 16 H 2.414386 4.655999 5.425228 2.130697 2.529953 11 12 13 14 15 11 C 0.000000 12 C 2.506746 0.000000 13 H 2.768075 1.074958 0.000000 14 H 3.486709 1.073333 1.824829 0.000000 15 H 1.084887 2.637532 2.451235 3.708394 0.000000 16 H 1.086758 3.198794 3.514243 4.101524 1.751621 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 -1.475166 -0.079027 0.456589 2 1 0 -1.442925 -0.111478 1.532977 3 6 0 -2.105843 -1.025100 -0.205672 4 6 0 -0.756602 1.087312 -0.173533 5 1 0 -0.880938 1.063784 -1.251014 6 1 0 -1.192766 2.015475 0.186074 7 1 0 -2.154811 -1.030253 -1.279502 8 1 0 -2.596860 -1.836639 0.296675 9 6 0 1.475166 -0.079027 -0.456589 10 1 0 1.442924 -0.111479 -1.532977 11 6 0 0.756601 1.087313 0.173533 12 6 0 2.105844 -1.025101 0.205673 13 1 0 2.154810 -1.030252 1.279502 14 1 0 2.596860 -1.836639 -0.296674 15 1 0 0.880938 1.063785 1.251014 16 1 0 1.192766 2.015476 -0.186074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5325418 2.2748874 1.8234142 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 219.2358921793 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= 8.98D-03 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=4722989. 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) = -231.691578707 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59508 -0.55595 -0.51982 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35858 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95040 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71652 1.77847 1.97616 2.18222 2.27661 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267897 0.398272 0.548311 0.268846 -0.049949 -0.048455 2 H 0.398272 0.462424 -0.040426 -0.041344 0.002264 -0.000442 3 C 0.548311 -0.040426 5.185861 -0.078620 0.001886 0.000915 4 C 0.268846 -0.041344 -0.078620 5.459647 0.391173 0.387635 5 H -0.049949 0.002264 0.001886 0.391173 0.500305 -0.023300 6 H -0.048455 -0.000442 0.000915 0.387635 -0.023300 0.504489 7 H -0.054758 0.002328 0.399826 -0.002003 0.002350 0.000067 8 H -0.051179 -0.002170 0.396277 0.002621 0.000054 -0.000063 9 C 0.001074 0.000144 0.000819 -0.091709 -0.001502 0.003914 10 H 0.000144 0.000013 0.000025 -0.000211 0.001932 -0.000032 11 C -0.091709 -0.000211 0.000742 0.246643 -0.041275 -0.044728 12 C 0.000819 0.000025 -0.000011 0.000742 0.000118 -0.000048 13 H 0.000060 0.000032 0.000002 -0.000006 0.000006 0.000000 14 H 0.000007 0.000000 0.000009 -0.000071 0.000000 0.000001 15 H -0.001501 0.001932 0.000118 -0.041275 0.002894 -0.000989 16 H 0.003914 -0.000032 -0.000048 -0.044728 -0.000989 -0.001539 7 8 9 10 11 12 1 C -0.054758 -0.051179 0.001074 0.000144 -0.091709 0.000819 2 H 0.002328 -0.002170 0.000144 0.000013 -0.000211 0.000025 3 C 0.399826 0.396277 0.000819 0.000025 0.000742 -0.000011 4 C -0.002003 0.002621 -0.091709 -0.000211 0.246643 0.000742 5 H 0.002350 0.000054 -0.001502 0.001932 -0.041275 0.000118 6 H 0.000067 -0.000063 0.003914 -0.000032 -0.044728 -0.000048 7 H 0.471516 -0.021811 0.000060 0.000032 -0.000006 0.000002 8 H -0.021811 0.467700 0.000007 0.000000 -0.000071 0.000009 9 C 0.000060 0.000007 5.267897 0.398272 0.268846 0.548311 10 H 0.000032 0.000000 0.398272 0.462424 -0.041344 -0.040426 11 C -0.000006 -0.000071 0.268846 -0.041344 5.459646 -0.078620 12 C 0.000002 0.000009 0.548311 -0.040426 -0.078620 5.185861 13 H 0.000000 0.000000 -0.054759 0.002328 -0.002003 0.399826 14 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 0.396277 15 H 0.000006 0.000000 -0.049949 0.002264 0.391173 0.001886 16 H 0.000000 0.000001 -0.048454 -0.000442 0.387635 0.000915 13 14 15 16 1 C 0.000060 0.000007 -0.001501 0.003914 2 H 0.000032 0.000000 0.001932 -0.000032 3 C 0.000002 0.000009 0.000118 -0.000048 4 C -0.000006 -0.000071 -0.041275 -0.044728 5 H 0.000006 0.000000 0.002894 -0.000989 6 H 0.000000 0.000001 -0.000989 -0.001539 7 H 0.000000 0.000000 0.000006 0.000000 8 H 0.000000 0.000000 0.000000 0.000001 9 C -0.054759 -0.051179 -0.049949 -0.048454 10 H 0.002328 -0.002170 0.002264 -0.000442 11 C -0.002003 0.002621 0.391173 0.387635 12 C 0.399826 0.396277 0.001886 0.000915 13 H 0.471516 -0.021811 0.002350 0.000067 14 H -0.021811 0.467700 0.000054 -0.000063 15 H 0.002350 0.000054 0.500305 -0.023300 16 H 0.000067 -0.000063 -0.023300 0.504489 Mulliken charges: 1 1 C -0.191792 2 H 0.217191 3 C -0.415685 4 C -0.457339 5 H 0.214034 6 H 0.222574 7 H 0.202393 8 H 0.208624 9 C -0.191792 10 H 0.217191 11 C -0.457339 12 C -0.415686 13 H 0.202393 14 H 0.208624 15 H 0.214034 16 H 0.222574 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025399 3 C -0.004668 4 C -0.020731 9 C 0.025399 11 C -0.020731 12 C -0.004668 Electronic spatial extent (au): = 723.6913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3630 Z= 0.0000 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0073 YY= -38.1958 ZZ= -36.2615 XY= 0.0000 XZ= 0.0926 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1858 YY= 0.6257 ZZ= 2.5600 XY= 0.0000 XZ= 0.0926 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8837 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7073 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9500 YYZ= 0.0000 XYZ= -0.1390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8250 YYYY= -258.8072 ZZZZ= -93.3984 XXXY= 0.0000 XXXZ= 1.9582 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.8185 ZZZY= 0.0000 XXYY= -133.4783 XXZZ= -116.6342 YYZZ= -61.2695 XXYZ= 0.0000 YYXZ= -3.0789 ZZXY= 0.0000 N-N= 2.192358921793D+02 E-N=-9.767330870964D+02 KE= 2.312753340283D+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 0.000154288 -0.000370036 0.000099380 2 1 -0.000028282 -0.000063980 0.000328311 3 6 0.000028091 0.000377779 0.000027885 4 6 0.000016791 0.000000316 -0.000031787 5 1 0.000009165 0.000001611 -0.000039786 6 1 -0.000015013 -0.000029793 -0.000000421 7 1 0.000039576 0.000076401 -0.000340008 8 1 0.000012477 0.000007765 0.000028897 9 6 -0.000154201 -0.000369705 -0.000099430 10 1 0.000028242 -0.000064022 -0.000328268 11 6 -0.000016991 -0.000000044 0.000031824 12 6 -0.000027762 0.000378138 -0.000027986 13 1 -0.000039706 0.000076284 0.000340046 14 1 -0.000012604 0.000007580 -0.000028884 15 1 -0.000009133 0.000001621 0.000039779 16 1 0.000015064 -0.000029916 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378138 RMS 0.000152166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773072 RMS 0.000213859 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12730 0.12730 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.23639800D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02652414 RMS(Int)= 0.00022624 Iteration 2 RMS(Cart)= 0.00033132 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R5 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R6 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R7 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R8 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R9 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R11 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R12 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R13 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R14 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R15 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 A1 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A2 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A5 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A6 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A7 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A8 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A9 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A12 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A13 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A14 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A17 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A18 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A19 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A20 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A21 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A22 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A23 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13988 D2 0.00231 -0.00004 0.00000 -0.00285 -0.00284 -0.00054 D3 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D4 3.13572 0.00007 0.00000 0.00373 0.00373 3.13945 D5 -3.09533 0.00005 0.00000 -0.01452 -0.01452 -3.10985 D6 -1.03722 -0.00011 0.00000 -0.01637 -0.01637 -1.05359 D7 1.05974 -0.00016 0.00000 -0.01758 -0.01758 1.04216 D8 0.05412 -0.00006 0.00000 -0.02083 -0.02083 0.03329 D9 2.11223 -0.00022 0.00000 -0.02268 -0.02268 2.08955 D10 -2.07400 -0.00027 0.00000 -0.02389 -0.02389 -2.09788 D11 1.17274 -0.00001 0.00000 -0.01511 -0.01510 1.15764 D12 -0.96142 -0.00009 0.00000 -0.01731 -0.01731 -0.97873 D13 -3.00492 0.00003 0.00000 -0.01555 -0.01555 -3.02047 D14 -0.96142 -0.00009 0.00000 -0.01731 -0.01731 -0.97873 D15 -3.09558 -0.00018 0.00000 -0.01952 -0.01952 -3.11510 D16 1.14410 -0.00006 0.00000 -0.01775 -0.01776 1.12635 D17 -3.00492 0.00003 0.00000 -0.01555 -0.01555 -3.02047 D18 1.14410 -0.00006 0.00000 -0.01775 -0.01776 1.12635 D19 -0.89940 0.00006 0.00000 -0.01599 -0.01599 -0.91539 D20 1.05974 -0.00016 0.00000 -0.01758 -0.01758 1.04216 D21 -3.09533 0.00005 0.00000 -0.01452 -0.01452 -3.10985 D22 -1.03722 -0.00011 0.00000 -0.01637 -0.01637 -1.05359 D23 -2.07400 -0.00027 0.00000 -0.02389 -0.02389 -2.09788 D24 0.05412 -0.00006 0.00000 -0.02083 -0.02083 0.03329 D25 2.11223 -0.00022 0.00000 -0.02268 -0.02268 2.08955 D26 -3.13518 -0.00010 0.00000 -0.00469 -0.00469 -3.13988 D27 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00054 D28 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D29 3.13572 0.00007 0.00000 0.00373 0.00373 3.13945 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082590 0.001800 NO RMS Displacement 0.026462 0.001200 NO Predicted change in Energy=-2.637919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519923 -0.086771 -0.272292 2 1 0 1.600127 -0.137733 -1.344974 3 6 0 2.090333 -1.012166 0.468428 4 6 0 0.731771 1.083610 0.259622 5 1 0 0.731863 1.070068 1.344364 6 1 0 1.206718 2.008859 -0.055465 7 1 0 2.030897 -0.995955 1.541124 8 1 0 2.639103 -1.826242 0.034675 9 6 0 -1.519922 -0.086791 0.272292 10 1 0 -1.600124 -0.137754 1.344974 11 6 0 -0.731785 1.083601 -0.259622 12 6 0 -2.090320 -1.012193 -0.468428 13 1 0 -2.030885 -0.995981 -1.541124 14 1 0 -2.639079 -1.826277 -0.034675 15 1 0 -0.731876 1.070059 -1.344364 16 1 0 -1.206744 2.008843 0.055466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076883 0.000000 3 C 1.315443 2.072044 0.000000 4 C 1.507949 2.195552 2.506307 0.000000 5 H 2.138433 3.073305 2.635983 1.084827 0.000000 6 H 2.129971 2.534849 3.190899 1.086710 1.751096 7 H 2.091934 3.041656 1.074463 2.766690 2.448399 8 H 2.091065 2.415361 1.073317 3.486511 3.706948 9 C 3.088241 3.514662 3.732122 2.537739 2.749217 10 H 3.514661 4.180601 3.892609 2.847359 2.626213 11 C 2.537739 2.847360 3.589798 1.552935 2.171455 12 C 3.732122 3.892610 4.284340 3.589798 3.948005 13 H 3.878767 3.736216 4.585085 3.898673 4.497485 14 H 4.514382 4.747518 4.825270 4.462811 4.653366 15 H 2.749217 2.626214 3.948005 2.171455 3.061339 16 H 3.454524 3.800992 4.490852 2.157678 2.510130 6 7 8 9 10 6 H 0.000000 7 H 3.501039 0.000000 8 H 4.094857 1.824467 0.000000 9 C 3.454524 3.878766 4.514382 0.000000 10 H 3.800992 3.736214 4.747517 1.076883 0.000000 11 C 2.157678 3.898673 4.462811 1.507949 2.195552 12 C 4.490852 4.585084 4.825271 1.315443 2.072044 13 H 4.660291 5.098855 4.998126 2.091934 3.041656 14 H 5.431284 4.998125 5.278638 2.091065 2.415361 15 H 2.510130 4.497485 4.653366 2.138433 3.073306 16 H 2.416010 4.660291 5.431284 2.129971 2.534849 11 12 13 14 15 11 C 0.000000 12 C 2.506307 0.000000 13 H 2.766689 1.074463 0.000000 14 H 3.486511 1.073317 1.824467 0.000000 15 H 1.084827 2.635983 2.448399 3.706948 0.000000 16 H 1.086710 3.190898 3.501039 4.094857 1.751096 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 -1.473810 -0.087947 0.460644 2 1 0 -1.418936 -0.138909 1.534919 3 6 0 -2.132554 -1.013346 -0.202744 4 6 0 -0.758547 1.082440 -0.165857 5 1 0 -0.894594 1.068898 -1.242035 6 1 0 -1.190263 2.007685 0.206273 7 1 0 -2.208032 -0.997134 -1.274431 8 1 0 -2.622627 -1.827425 0.296368 9 6 0 1.473809 -0.087947 -0.460644 10 1 0 1.418935 -0.138910 -1.534919 11 6 0 0.758547 1.082440 0.165857 12 6 0 2.132554 -1.013345 0.202744 13 1 0 2.208033 -0.997133 1.274431 14 1 0 2.622627 -1.827425 -0.296367 15 1 0 0.894594 1.068898 1.242035 16 1 0 1.190263 2.007685 -0.206274 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5981999 2.2417512 1.8083603 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 219.0092379077 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= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002298 0.000000 Ang= -0.26 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=4722903. 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) = -231.691618410 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 -0.000057812 0.000115101 -0.000127481 2 1 -0.000208993 -0.000139094 -0.000027469 3 6 0.000224822 0.000047224 0.000103788 4 6 -0.000301925 -0.000002172 -0.000120650 5 1 -0.000114909 -0.000047532 0.000024320 6 1 0.000057825 0.000066713 0.000017022 7 1 -0.000064735 -0.000068257 0.000060667 8 1 0.000017708 0.000028015 0.000005463 9 6 0.000057876 0.000115120 0.000127448 10 1 0.000208983 -0.000139113 0.000027455 11 6 0.000301885 -0.000002217 0.000120673 12 6 -0.000224841 0.000047272 -0.000103748 13 1 0.000064739 -0.000068294 -0.000060665 14 1 -0.000017717 0.000027998 -0.000005484 15 1 0.000114917 -0.000047526 -0.000024308 16 1 -0.000057823 0.000066761 -0.000017031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301925 RMS 0.000112488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443746 RMS 0.000085335 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.97D-05 DEPred=-2.64D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 5.0454D-01 2.5702D-01 Trust test= 1.51D+00 RLast= 8.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23478 0.29581 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38607 Eigenvalues --- 0.62983 0.65769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82576123D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04817 -1.04817 Iteration 1 RMS(Cart)= 0.05568809 RMS(Int)= 0.00121099 Iteration 2 RMS(Cart)= 0.00166127 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R2 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R4 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R5 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R6 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R7 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R8 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R9 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R10 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84946 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R12 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R13 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R14 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R15 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 A1 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A2 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A5 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A6 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A7 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A8 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A9 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A10 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A11 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A12 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A13 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A14 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A15 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A16 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A17 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A18 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A19 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A20 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A21 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A22 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A23 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 D1 -3.13988 0.00009 -0.00492 0.00686 0.00194 -3.13793 D2 -0.00054 0.00004 -0.00298 0.00330 0.00032 -0.00022 D3 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D4 3.13945 0.00002 0.00391 -0.00011 0.00380 -3.13994 D5 -3.10985 -0.00013 -0.01522 -0.03103 -0.04625 3.12709 D6 -1.05359 -0.00009 -0.01716 -0.02977 -0.04694 -1.10053 D7 1.04216 -0.00011 -0.01842 -0.02943 -0.04785 0.99431 D8 0.03329 -0.00011 -0.02183 -0.02776 -0.04959 -0.01630 D9 2.08955 -0.00008 -0.02378 -0.02650 -0.05028 2.03927 D10 -2.09788 -0.00009 -0.02504 -0.02616 -0.05120 -2.14908 D11 1.15764 -0.00006 -0.01583 -0.02528 -0.04110 1.11654 D12 -0.97873 -0.00004 -0.01815 -0.02392 -0.04207 -1.02080 D13 -3.02047 -0.00003 -0.01630 -0.02414 -0.04044 -3.06091 D14 -0.97873 -0.00004 -0.01815 -0.02392 -0.04207 -1.02080 D15 -3.11510 -0.00002 -0.02046 -0.02257 -0.04304 3.12505 D16 1.12635 -0.00001 -0.01861 -0.02279 -0.04141 1.08494 D17 -3.02047 -0.00003 -0.01629 -0.02415 -0.04044 -3.06091 D18 1.12635 -0.00001 -0.01861 -0.02279 -0.04141 1.08494 D19 -0.91539 0.00000 -0.01676 -0.02301 -0.03978 -0.95517 D20 1.04216 -0.00011 -0.01842 -0.02943 -0.04785 0.99431 D21 -3.10985 -0.00013 -0.01522 -0.03103 -0.04625 3.12709 D22 -1.05359 -0.00009 -0.01716 -0.02977 -0.04694 -1.10053 D23 -2.09788 -0.00009 -0.02504 -0.02616 -0.05120 -2.14908 D24 0.03329 -0.00011 -0.02183 -0.02776 -0.04959 -0.01630 D25 2.08955 -0.00008 -0.02378 -0.02650 -0.05028 2.03927 D26 -3.13988 0.00009 -0.00492 0.00686 0.00194 -3.13793 D27 -0.00054 0.00004 -0.00298 0.00330 0.00032 -0.00022 D28 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D29 3.13945 0.00002 0.00391 -0.00011 0.00380 -3.13994 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159068 0.001800 NO RMS Displacement 0.055414 0.001200 NO Predicted change in Energy=-3.716554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513464 -0.108766 -0.259274 2 1 0 1.548465 -0.208382 -1.330601 3 6 0 2.130409 -0.989959 0.497787 4 6 0 0.733210 1.075289 0.253447 5 1 0 0.742042 1.083747 1.338229 6 1 0 1.209207 1.992256 -0.084136 7 1 0 2.115071 -0.925441 1.569953 8 1 0 2.673980 -1.815074 0.078738 9 6 0 -1.513462 -0.108785 0.259274 10 1 0 -1.548461 -0.208403 1.330601 11 6 0 -0.733224 1.075279 -0.253447 12 6 0 -2.130396 -0.989986 -0.497787 13 1 0 -2.115060 -0.925468 -1.569953 14 1 0 -2.673957 -1.815109 -0.078738 15 1 0 -0.742055 1.083737 -1.338229 16 1 0 -1.209233 1.992239 0.084136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076518 0.000000 3 C 1.315395 2.071841 0.000000 4 C 1.507867 2.195828 2.505417 0.000000 5 H 2.137567 3.072876 2.633279 1.084851 0.000000 6 H 2.130149 2.551779 3.175035 1.086906 1.751215 7 H 2.091640 3.041123 1.074215 2.765076 2.444532 8 H 2.091062 2.415467 1.073260 3.485873 3.704304 9 C 3.071022 3.451524 3.756481 2.539607 2.770122 10 H 3.451524 4.083252 3.852077 2.830928 2.629851 11 C 2.539607 2.830927 3.609702 1.551570 2.170234 12 C 3.756481 3.852077 4.375571 3.609703 3.990266 13 H 3.943485 3.740711 4.722681 3.929435 4.545052 14 H 4.525339 4.688025 4.908684 4.480350 4.698958 15 H 2.770122 2.629850 3.990266 2.170233 3.060388 16 H 3.456188 3.801199 4.496423 2.154658 2.491101 6 7 8 9 10 6 H 0.000000 7 H 3.474126 0.000000 8 H 4.082628 1.824157 0.000000 9 C 3.456188 3.943483 4.525339 0.000000 10 H 3.801199 3.740709 4.688024 1.076518 0.000000 11 C 2.154658 3.929434 4.480349 1.507867 2.195827 12 C 4.496423 4.722680 4.908684 1.315395 2.071841 13 H 4.665996 5.268114 5.142420 2.091641 3.041123 14 H 5.438292 5.142420 5.350255 2.091062 2.415467 15 H 2.491101 4.545051 4.698958 2.137567 3.072876 16 H 2.424288 4.665995 5.438291 2.130149 2.551779 11 12 13 14 15 11 C 0.000000 12 C 2.505416 0.000000 13 H 2.765077 1.074215 0.000000 14 H 3.485873 1.073261 1.824157 0.000000 15 H 1.084851 2.633279 2.444533 3.704304 0.000000 16 H 1.086905 3.175034 3.474126 4.082627 1.751215 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 -1.462304 -0.108178 0.468466 2 1 0 -1.347075 -0.207795 1.534153 3 6 0 -2.179093 -0.989375 -0.194836 4 6 0 -0.761465 1.075881 -0.148373 5 1 0 -0.921977 1.084339 -1.221250 6 1 0 -1.185556 1.992845 0.252485 7 1 0 -2.313908 -0.924857 -1.258603 8 1 0 -2.658685 -1.814495 0.296139 9 6 0 1.462304 -0.108178 -0.468466 10 1 0 1.347075 -0.207796 -1.534153 11 6 0 0.761464 1.075881 0.148373 12 6 0 2.179093 -0.989375 0.194836 13 1 0 2.313909 -0.924857 1.258603 14 1 0 2.658686 -1.814494 -0.296140 15 1 0 0.921976 1.084339 1.221250 16 1 0 1.185556 1.992844 -0.252485 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224692 2.1935078 1.7868385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7654328035 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= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 -0.005292 0.000000 Ang= -0.61 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=4722959. 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) = -231.691658987 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 -0.000169326 0.000181179 -0.000191519 2 1 -0.000112648 -0.000087530 -0.000238451 3 6 0.000082115 -0.000240412 0.000002894 4 6 -0.000289279 0.000158275 0.000044512 5 1 -0.000027225 -0.000038800 0.000059774 6 1 0.000168764 0.000021194 0.000145542 7 1 0.000015684 -0.000021112 0.000289530 8 1 0.000050421 0.000027154 -0.000027342 9 6 0.000169226 0.000180945 0.000191554 10 1 0.000112675 -0.000087495 0.000238424 11 6 0.000289465 0.000158549 -0.000044538 12 6 -0.000082348 -0.000240730 -0.000002800 13 1 -0.000015595 -0.000021005 -0.000289572 14 1 -0.000050310 0.000027317 0.000027333 15 1 0.000027196 -0.000038799 -0.000059784 16 1 -0.000168815 0.000021271 -0.000145555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289572 RMS 0.000143655 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 0.000547402 RMS 0.000157059 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.06D-05 DEPred=-3.72D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2925D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04284 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24963 0.29952 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40099 Eigenvalues --- 0.62983 0.67078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00662036D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14465 -0.37610 0.23144 Iteration 1 RMS(Cart)= 0.00839040 RMS(Int)= 0.00001870 Iteration 2 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R3 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R4 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R5 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R6 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R7 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R11 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R13 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R14 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R15 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 A1 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A2 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A4 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A5 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A6 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A7 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A8 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A12 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A13 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A14 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A16 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A17 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A18 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A19 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A20 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A21 1.87594 -0.00011 0.00014 -0.00055 -0.00041 1.87553 A22 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A23 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A24 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D2 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D3 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D4 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D5 3.12709 -0.00009 -0.00333 -0.00888 -0.01221 3.11488 D6 -1.10053 -0.00008 -0.00300 -0.00976 -0.01276 -1.11329 D7 0.99431 0.00001 -0.00285 -0.00884 -0.01169 0.98262 D8 -0.01630 -0.00005 -0.00235 -0.00988 -0.01223 -0.02853 D9 2.03927 -0.00004 -0.00202 -0.01076 -0.01278 2.02649 D10 -2.14908 0.00004 -0.00188 -0.00984 -0.01171 -2.16079 D11 1.11654 0.00001 -0.00245 0.00797 0.00552 1.12205 D12 -1.02080 0.00007 -0.00208 0.00834 0.00626 -1.01454 D13 -3.06091 -0.00003 -0.00225 0.00783 0.00557 -3.05533 D14 -1.02080 0.00007 -0.00208 0.00834 0.00626 -1.01454 D15 3.12505 0.00013 -0.00171 0.00872 0.00701 3.13206 D16 1.08494 0.00003 -0.00188 0.00820 0.00632 1.09126 D17 -3.06091 -0.00003 -0.00225 0.00783 0.00557 -3.05533 D18 1.08494 0.00003 -0.00188 0.00820 0.00632 1.09126 D19 -0.95517 -0.00007 -0.00205 0.00768 0.00563 -0.94954 D20 0.99431 0.00001 -0.00285 -0.00884 -0.01169 0.98261 D21 3.12709 -0.00009 -0.00333 -0.00888 -0.01221 3.11488 D22 -1.10053 -0.00008 -0.00300 -0.00976 -0.01276 -1.11329 D23 -2.14908 0.00004 -0.00188 -0.00984 -0.01171 -2.16079 D24 -0.01630 -0.00005 -0.00235 -0.00988 -0.01223 -0.02853 D25 2.03927 -0.00004 -0.00202 -0.01076 -0.01278 2.02649 D26 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D27 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D28 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D29 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027214 0.001800 NO RMS Displacement 0.008396 0.001200 NO Predicted change in Energy=-4.936651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513717 -0.109895 -0.257272 2 1 0 1.542935 -0.212727 -1.328690 3 6 0 2.138365 -0.986608 0.499040 4 6 0 0.731989 1.073009 0.256462 5 1 0 0.736715 1.077883 1.341368 6 1 0 1.210115 1.990848 -0.075885 7 1 0 2.129472 -0.918846 1.571362 8 1 0 2.683907 -1.809995 0.079103 9 6 0 -1.513715 -0.109914 0.257272 10 1 0 -1.542931 -0.212748 1.328690 11 6 0 -0.732003 1.072999 -0.256462 12 6 0 -2.138352 -0.986635 -0.499040 13 1 0 -2.129461 -0.918874 -1.571362 14 1 0 -2.683884 -1.810029 -0.079103 15 1 0 -0.736729 1.077873 -1.341368 16 1 0 -1.210141 1.990832 0.075885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076738 0.000000 3 C 1.315607 2.072203 0.000000 4 C 1.508072 2.196237 2.505745 0.000000 5 H 2.137802 3.073251 2.633678 1.084927 0.000000 6 H 2.130304 2.556567 3.171345 1.086962 1.751062 7 H 2.092238 3.041863 1.074497 2.765756 2.445321 8 H 2.091132 2.415567 1.073280 3.486137 3.704687 9 C 3.070847 3.445135 3.763606 2.538207 2.765965 10 H 3.445135 4.072375 3.852158 2.824554 2.619671 11 C 2.538207 2.824554 3.612725 1.551246 2.170304 12 C 3.763607 3.852159 4.391637 3.612725 3.989405 13 H 3.956516 3.747535 4.743995 3.936551 4.548186 14 H 4.532334 4.688159 4.926089 4.482488 4.696623 15 H 2.765965 2.619671 3.989405 2.170304 3.060737 16 H 3.455929 3.795778 4.500745 2.155662 2.495030 6 7 8 9 10 6 H 0.000000 7 H 3.467702 0.000000 8 H 4.079521 1.824385 0.000000 9 C 3.455929 3.956515 4.532334 0.000000 10 H 3.795778 3.747534 4.688158 1.076738 0.000000 11 C 2.155662 3.936550 4.482488 1.508072 2.196237 12 C 4.500745 4.743995 4.926089 1.315607 2.072203 13 H 4.675008 5.292940 5.165911 2.092238 3.041863 14 H 5.441499 5.165911 5.370121 2.091132 2.415566 15 H 2.495030 4.548185 4.696623 2.137802 3.073251 16 H 2.425010 4.675007 5.441498 2.130304 2.556567 11 12 13 14 15 11 C 0.000000 12 C 2.505745 0.000000 13 H 2.765756 1.074497 0.000000 14 H 3.486137 1.073280 1.824385 0.000000 15 H 1.084927 2.633678 2.445321 3.704687 0.000000 16 H 1.086962 3.171345 3.467702 4.079521 1.751062 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 -1.462235 -0.109295 0.468395 2 1 0 -1.339902 -0.212128 1.533207 3 6 0 -2.187394 -0.986012 -0.192159 4 6 0 -0.760871 1.073614 -0.150554 5 1 0 -0.918712 1.078487 -1.223927 6 1 0 -1.187295 1.991450 0.245965 7 1 0 -2.329976 -0.918251 -1.254996 8 1 0 -2.668182 -1.809403 0.300589 9 6 0 1.462235 -0.109295 -0.468395 10 1 0 1.339902 -0.212128 -1.533206 11 6 0 0.760871 1.073614 0.150554 12 6 0 2.187395 -0.986012 0.192159 13 1 0 2.329977 -0.918250 1.254996 14 1 0 2.668183 -1.809402 -0.300589 15 1 0 0.918711 1.078487 1.223927 16 1 0 1.187295 1.991450 -0.245965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477713 2.1837430 1.7825008 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038275553 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000484 0.000000 Ang= 0.06 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=4722959. 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) = -231.691665667 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 -0.000033946 -0.000024405 -0.000008688 2 1 -0.000071162 -0.000028547 -0.000064548 3 6 0.000118956 -0.000005722 -0.000014714 4 6 -0.000180762 0.000140367 -0.000090325 5 1 -0.000035613 -0.000024391 0.000001833 6 1 0.000072874 -0.000001358 0.000049188 7 1 -0.000047946 -0.000042517 0.000073479 8 1 -0.000019738 -0.000013447 -0.000007805 9 6 0.000033911 -0.000024517 0.000008709 10 1 0.000071178 -0.000028521 0.000064541 11 6 0.000180827 0.000140499 0.000090309 12 6 -0.000119066 -0.000005836 0.000014717 13 1 0.000047991 -0.000042473 -0.000073486 14 1 0.000019780 -0.000013397 0.000007813 15 1 0.000035600 -0.000024398 -0.000001832 16 1 -0.000072884 -0.000001336 -0.000049190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180827 RMS 0.000066642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266959 RMS 0.000073153 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= -6.68D-06 DEPred=-4.94D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3936D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21298 0.21965 Eigenvalues --- 0.22000 0.22617 0.28737 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37785 Eigenvalues --- 0.62983 0.65027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.62430949D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13771 0.00449 -0.47968 0.33748 Iteration 1 RMS(Cart)= 0.00230283 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R3 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R4 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R5 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R6 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R7 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R13 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R14 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R15 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 A1 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A2 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A3 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A4 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A5 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A6 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A7 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A8 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A12 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A13 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A14 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A15 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A16 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A17 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A18 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A19 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A20 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A21 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A22 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A23 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D2 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D3 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D4 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D5 3.11488 -0.00006 -0.00336 -0.00056 -0.00392 3.11096 D6 -1.11329 -0.00003 -0.00291 -0.00103 -0.00393 -1.11722 D7 0.98262 0.00003 -0.00248 -0.00008 -0.00257 0.98005 D8 -0.02853 -0.00003 -0.00171 -0.00110 -0.00280 -0.03133 D9 2.02649 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D10 -2.16079 0.00006 -0.00083 -0.00061 -0.00145 -2.16224 D11 1.12205 -0.00004 0.00001 -0.00152 -0.00151 1.12054 D12 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D13 -3.05533 -0.00004 0.00026 -0.00116 -0.00090 -3.05623 D14 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D15 3.13206 0.00007 0.00143 -0.00021 0.00123 3.13328 D16 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D17 -3.05533 -0.00004 0.00026 -0.00116 -0.00090 -3.05623 D18 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D19 -0.94954 -0.00004 0.00051 -0.00080 -0.00028 -0.94982 D20 0.98261 0.00003 -0.00248 -0.00008 -0.00257 0.98005 D21 3.11488 -0.00006 -0.00336 -0.00056 -0.00392 3.11096 D22 -1.11329 -0.00003 -0.00291 -0.00103 -0.00393 -1.11722 D23 -2.16079 0.00006 -0.00083 -0.00061 -0.00145 -2.16224 D24 -0.02853 -0.00003 -0.00171 -0.00110 -0.00280 -0.03133 D25 2.02649 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D26 -3.13838 0.00007 0.00180 0.00008 0.00188 -3.13650 D27 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D28 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D29 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008528 0.001800 NO RMS Displacement 0.002304 0.001200 NO Predicted change in Energy=-1.349299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511846 -0.109979 -0.256876 2 1 0 1.538422 -0.214392 -1.328299 3 6 0 2.136970 -0.986627 0.499226 4 6 0 0.731729 1.074285 0.256739 5 1 0 0.735746 1.078532 1.341655 6 1 0 1.211541 1.991577 -0.074728 7 1 0 2.129338 -0.918413 1.571625 8 1 0 2.680375 -1.811314 0.079043 9 6 0 -1.511844 -0.109998 0.256876 10 1 0 -1.538418 -0.214412 1.328299 11 6 0 -0.731742 1.074276 -0.256739 12 6 0 -2.136957 -0.986654 -0.499226 13 1 0 -2.129327 -0.918441 -1.571626 14 1 0 -2.680352 -1.811349 -0.079043 15 1 0 -0.735760 1.078523 -1.341655 16 1 0 -1.211566 1.991561 0.074728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.315668 2.072306 0.000000 4 C 1.508266 2.196312 2.506165 0.000000 5 H 2.137801 3.073206 2.634008 1.084932 0.000000 6 H 2.130703 2.558239 3.171047 1.086974 1.751049 7 H 2.092434 3.042103 1.074594 2.766421 2.445972 8 H 2.091135 2.415540 1.073291 3.486472 3.704995 9 C 3.067025 3.439157 3.760459 2.536956 2.764238 10 H 3.439157 4.065029 3.846057 2.821799 2.616048 11 C 2.536956 2.821799 3.612245 1.550937 2.169886 12 C 3.760460 3.846058 4.389004 3.612245 3.988265 13 H 3.954784 3.742629 4.742822 3.936942 4.547938 14 H 4.527782 4.680701 4.921499 4.481287 4.694627 15 H 2.764238 2.616048 3.988265 2.169886 3.060307 16 H 3.455923 3.794357 4.501388 2.156599 2.496147 6 7 8 9 10 6 H 0.000000 7 H 3.467113 0.000000 8 H 4.079596 1.824477 0.000000 9 C 3.455923 3.954783 4.527782 0.000000 10 H 3.794357 3.742628 4.680701 1.076826 0.000000 11 C 2.156599 3.936942 4.481286 1.508266 2.196312 12 C 4.501388 4.742822 4.921499 1.315668 2.072306 13 H 4.676569 5.293038 5.162864 2.092434 3.042103 14 H 5.441424 5.162864 5.363058 2.091135 2.415540 15 H 2.496147 4.547938 4.694627 2.137801 3.073206 16 H 2.427712 4.676569 5.441423 2.130703 2.558239 11 12 13 14 15 11 C 0.000000 12 C 2.506165 0.000000 13 H 2.766421 1.074594 0.000000 14 H 3.486472 1.073291 1.824477 0.000000 15 H 1.084932 2.634008 2.445972 3.704995 0.000000 16 H 1.086974 3.171046 3.467113 4.079596 1.751049 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 -1.460212 -0.109634 0.468447 2 1 0 -1.334746 -0.214047 1.532830 3 6 0 -2.186132 -0.986286 -0.191479 4 6 0 -0.760725 1.074635 -0.150496 5 1 0 -0.918387 1.078882 -1.223902 6 1 0 -1.188751 1.991923 0.245598 7 1 0 -2.330490 -0.918073 -1.254145 8 1 0 -2.664532 -1.810977 0.301443 9 6 0 1.460212 -0.109634 -0.468447 10 1 0 1.334745 -0.214048 -1.532830 11 6 0 0.760725 1.074635 0.150496 12 6 0 2.186132 -0.986286 0.191479 13 1 0 2.330490 -0.918072 1.254145 14 1 0 2.664532 -1.810977 -0.301443 15 1 0 0.918386 1.078882 1.223902 16 1 0 1.188751 1.991923 -0.245598 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429630 2.1870293 1.7840772 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7376014457 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000189 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.000021472 -0.000030502 -0.000009429 2 1 -0.000006398 0.000008946 -0.000002274 3 6 -0.000026310 -0.000001714 0.000005410 4 6 -0.000047435 0.000021655 0.000011073 5 1 -0.000002228 0.000001870 0.000010965 6 1 -0.000014065 -0.000013106 -0.000010027 7 1 0.000009115 0.000002195 -0.000002262 8 1 0.000004038 0.000010654 -0.000000980 9 6 -0.000021468 -0.000030519 0.000009432 10 1 0.000006399 0.000008951 0.000002273 11 6 0.000047429 0.000021672 -0.000011079 12 6 0.000026306 -0.000001710 -0.000005422 13 1 -0.000009111 0.000002195 0.000002268 14 1 -0.000004042 0.000010650 0.000000984 15 1 0.000002228 0.000001867 -0.000010959 16 1 0.000014070 -0.000013104 0.000010028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047435 RMS 0.000015806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057507 RMS 0.000010091 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= -1.33D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5129D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12632 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19917 0.21963 Eigenvalues --- 0.22000 0.22428 0.27940 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37552 Eigenvalues --- 0.62983 0.65035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68298914D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88870 0.14256 -0.00094 -0.07230 0.04198 Iteration 1 RMS(Cart)= 0.00082605 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R5 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R6 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R7 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R13 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R14 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R15 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 A1 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A2 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A5 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A6 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A7 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A8 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A12 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A13 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A14 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A17 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A18 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A19 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A20 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A21 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A22 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A23 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D2 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D3 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D4 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D5 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 D6 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D7 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D8 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D9 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D10 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D11 1.12054 0.00001 -0.00027 -0.00030 -0.00058 1.11997 D12 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D13 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D14 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D15 3.13328 0.00000 -0.00040 -0.00037 -0.00077 3.13252 D16 1.09173 0.00000 -0.00037 -0.00046 -0.00082 1.09091 D17 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D18 1.09173 0.00000 -0.00037 -0.00046 -0.00082 1.09091 D19 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D20 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D21 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 D22 -1.11722 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D23 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D24 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D25 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D26 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D27 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D28 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D29 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002405 0.001800 NO RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-3.564388D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511625 -0.110349 -0.256630 2 1 0 1.537503 -0.215408 -1.328008 3 6 0 2.137399 -0.986365 0.499653 4 6 0 0.731676 1.074173 0.256715 5 1 0 0.735771 1.078814 1.341644 6 1 0 1.211510 1.991278 -0.075181 7 1 0 2.130611 -0.917370 1.572006 8 1 0 2.680841 -1.811102 0.079633 9 6 0 -1.511623 -0.110369 0.256630 10 1 0 -1.537500 -0.215428 1.328008 11 6 0 -0.731689 1.074164 -0.256715 12 6 0 -2.137386 -0.986393 -0.499653 13 1 0 -2.130599 -0.917398 -1.572006 14 1 0 -2.680818 -1.811137 -0.079633 15 1 0 -0.735784 1.078804 -1.341644 16 1 0 -1.211535 1.991262 0.075181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 C 1.508290 2.196298 2.506171 0.000000 5 H 2.137882 3.073244 2.634098 1.084947 0.000000 6 H 2.130687 2.558380 3.170814 1.086957 1.751089 7 H 2.092448 3.042139 1.074592 2.766452 2.446098 8 H 2.091101 2.415557 1.073284 3.486462 3.705076 9 C 3.066507 3.437919 3.760557 2.536834 2.764451 10 H 3.437919 4.063259 3.845178 2.821329 2.615914 11 C 2.536834 2.821329 3.612414 1.550822 2.169842 12 C 3.760557 3.845179 4.390033 3.612414 3.988795 13 H 3.955672 3.742633 4.744716 3.937410 4.548659 14 H 4.527757 4.679639 4.922502 4.481435 4.695202 15 H 2.764451 2.615914 3.988794 2.169842 3.060313 16 H 3.455788 3.794146 4.501311 2.156403 2.495695 6 7 8 9 10 6 H 0.000000 7 H 3.466728 0.000000 8 H 4.079338 1.824469 0.000000 9 C 3.455788 3.955672 4.527757 0.000000 10 H 3.794146 3.742632 4.679639 1.076828 0.000000 11 C 2.156403 3.937409 4.481434 1.508290 2.196298 12 C 4.501311 4.744716 4.922502 1.315660 2.072341 13 H 4.676598 5.295539 5.164938 2.092448 3.042139 14 H 5.441378 5.164938 5.364024 2.091101 2.415557 15 H 2.495695 4.548659 4.695202 2.137882 3.073244 16 H 2.427706 4.676598 5.441378 2.130687 2.558380 11 12 13 14 15 11 C 0.000000 12 C 2.506171 0.000000 13 H 2.766452 1.074592 0.000000 14 H 3.486462 1.073284 1.824469 0.000000 15 H 1.084947 2.634098 2.446098 3.705076 0.000000 16 H 1.086957 3.170814 3.466728 4.079337 1.751089 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 -1.459917 -0.109956 0.468518 2 1 0 -1.333516 -0.215015 1.532728 3 6 0 -2.186663 -0.985977 -0.191324 4 6 0 -0.760705 1.074571 -0.150300 5 1 0 -0.918699 1.079211 -1.223671 6 1 0 -1.188598 1.991672 0.246322 7 1 0 -2.332100 -0.916981 -1.253791 8 1 0 -2.665005 -1.810717 0.301554 9 6 0 1.459917 -0.109956 -0.468518 10 1 0 1.333515 -0.215015 -1.532728 11 6 0 0.760705 1.074571 0.150300 12 6 0 2.186663 -0.985976 0.191324 13 1 0 2.332100 -0.916981 1.253791 14 1 0 2.665006 -1.810717 -0.301554 15 1 0 0.918699 1.079212 1.223671 16 1 0 1.188598 1.991672 -0.246323 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446587 2.1866099 1.7839107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382870348 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_chair_IRC_OPT_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 0.000014626 -0.000007115 0.000002994 2 1 -0.000003534 0.000002599 0.000001129 3 6 0.000005295 0.000006972 -0.000000127 4 6 -0.000009265 0.000004954 -0.000002046 5 1 0.000001416 -0.000001259 -0.000002364 6 1 0.000004073 -0.000001319 -0.000000554 7 1 -0.000002302 -0.000001720 -0.000001497 8 1 -0.000002848 -0.000003113 0.000000022 9 6 -0.000014631 -0.000007115 -0.000002991 10 1 0.000003534 0.000002600 -0.000001129 11 6 0.000009267 0.000004957 0.000002042 12 6 -0.000005292 0.000006972 0.000000125 13 1 0.000002302 -0.000001719 0.000001498 14 1 0.000002848 -0.000003113 -0.000000021 15 1 -0.000001416 -0.000001259 0.000002364 16 1 -0.000004073 -0.000001322 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014631 RMS 0.000004750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010275 RMS 0.000003237 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= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.40D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03731 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15446 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20599 0.21963 Eigenvalues --- 0.22000 0.22800 0.28648 0.31563 0.32099 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37723 Eigenvalues --- 0.62983 0.65005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61117677D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84600 0.15553 -0.00229 0.00476 -0.00399 Iteration 1 RMS(Cart)= 0.00009061 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R13 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A2 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A5 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A8 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A12 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A13 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A14 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A17 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A18 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A19 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A20 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A21 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D2 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D3 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D4 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D5 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D6 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D7 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D8 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D9 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D10 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D11 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D12 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D13 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D14 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D15 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D16 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D17 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D18 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D19 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D20 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D21 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D22 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D23 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D24 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D25 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D26 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D27 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D28 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D29 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.411870D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,7) 1.0746 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0733 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0849 -DE/DX = 0.0 ! ! R7 R(4,6) 1.087 -DE/DX = 0.0 ! ! R8 R(4,11) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,15) 1.0849 -DE/DX = 0.0 ! ! R13 R(11,16) 1.087 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0746 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,4) 115.3201 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,7) 121.8623 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.8382 -DE/DX = 0.0 ! ! A6 A(7,3,8) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.9836 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.2943 -DE/DX = 0.0 ! ! A9 A(1,4,11) 112.0405 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.4615 -DE/DX = 0.0 ! ! A11 A(5,4,11) 109.5498 -DE/DX = 0.0 ! ! A12 A(6,4,11) 108.389 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3201 -DE/DX = 0.0 ! ! A14 A(10,9,12) 119.7048 -DE/DX = 0.0 ! ! A15 A(11,9,12) 124.9751 -DE/DX = 0.0 ! ! A16 A(4,11,9) 112.0405 -DE/DX = 0.0 ! ! A17 A(4,11,15) 109.5498 -DE/DX = 0.0 ! ! A18 A(4,11,16) 108.389 -DE/DX = 0.0 ! ! A19 A(9,11,15) 109.9836 -DE/DX = 0.0 ! ! A20 A(9,11,16) 109.2943 -DE/DX = 0.0 ! ! A21 A(15,11,16) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,12,13) 121.8623 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.8382 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) -179.7198 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 0.1143 -DE/DX = 0.0 ! ! D3 D(4,1,3,7) 0.3267 -DE/DX = 0.0 ! ! D4 D(4,1,3,8) -179.8392 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 178.2065 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -64.0448 -DE/DX = 0.0 ! ! D7 D(2,1,4,11) 56.1091 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) -1.8382 -DE/DX = 0.0 ! ! D9 D(3,1,4,6) 115.9105 -DE/DX = 0.0 ! ! D10 D(3,1,4,11) -123.9356 -DE/DX = 0.0 ! ! D11 D(1,4,11,9) 64.1694 -DE/DX = 0.0 ! ! D12 D(1,4,11,15) -58.1754 -DE/DX = 0.0 ! ! D13 D(1,4,11,16) -175.1506 -DE/DX = 0.0 ! ! D14 D(5,4,11,9) -58.1754 -DE/DX = 0.0 ! ! D15 D(5,4,11,15) 179.4799 -DE/DX = 0.0 ! ! D16 D(5,4,11,16) 62.5047 -DE/DX = 0.0 ! ! D17 D(6,4,11,9) -175.1506 -DE/DX = 0.0 ! ! D18 D(6,4,11,15) 62.5047 -DE/DX = 0.0 ! ! D19 D(6,4,11,16) -54.4705 -DE/DX = 0.0 ! ! D20 D(10,9,11,4) 56.1091 -DE/DX = 0.0 ! ! D21 D(10,9,11,15) 178.2065 -DE/DX = 0.0 ! ! D22 D(10,9,11,16) -64.0448 -DE/DX = 0.0 ! ! D23 D(12,9,11,4) -123.9356 -DE/DX = 0.0 ! ! D24 D(12,9,11,15) -1.8382 -DE/DX = 0.0 ! ! D25 D(12,9,11,16) 115.9105 -DE/DX = 0.0 ! ! D26 D(10,9,12,13) -179.7198 -DE/DX = 0.0 ! ! D27 D(10,9,12,14) 0.1143 -DE/DX = 0.0 ! ! D28 D(11,9,12,13) 0.3267 -DE/DX = 0.0 ! ! D29 D(11,9,12,14) -179.8392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511625 -0.110349 -0.256630 2 1 0 1.537503 -0.215408 -1.328008 3 6 0 2.137399 -0.986365 0.499653 4 6 0 0.731676 1.074173 0.256715 5 1 0 0.735771 1.078814 1.341644 6 1 0 1.211510 1.991278 -0.075181 7 1 0 2.130611 -0.917370 1.572006 8 1 0 2.680841 -1.811102 0.079633 9 6 0 -1.511623 -0.110369 0.256630 10 1 0 -1.537500 -0.215428 1.328008 11 6 0 -0.731689 1.074164 -0.256715 12 6 0 -2.137386 -0.986393 -0.499653 13 1 0 -2.130599 -0.917398 -1.572006 14 1 0 -2.680818 -1.811137 -0.079633 15 1 0 -0.735784 1.078804 -1.341644 16 1 0 -1.211535 1.991262 0.075181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 C 1.508290 2.196298 2.506171 0.000000 5 H 2.137882 3.073244 2.634098 1.084947 0.000000 6 H 2.130687 2.558380 3.170814 1.086957 1.751089 7 H 2.092448 3.042139 1.074592 2.766452 2.446098 8 H 2.091101 2.415557 1.073284 3.486462 3.705076 9 C 3.066507 3.437919 3.760557 2.536834 2.764451 10 H 3.437919 4.063259 3.845178 2.821329 2.615914 11 C 2.536834 2.821329 3.612414 1.550822 2.169842 12 C 3.760557 3.845179 4.390033 3.612414 3.988795 13 H 3.955672 3.742633 4.744716 3.937410 4.548659 14 H 4.527757 4.679639 4.922502 4.481435 4.695202 15 H 2.764451 2.615914 3.988794 2.169842 3.060313 16 H 3.455788 3.794146 4.501311 2.156403 2.495695 6 7 8 9 10 6 H 0.000000 7 H 3.466728 0.000000 8 H 4.079338 1.824469 0.000000 9 C 3.455788 3.955672 4.527757 0.000000 10 H 3.794146 3.742632 4.679639 1.076828 0.000000 11 C 2.156403 3.937409 4.481434 1.508290 2.196298 12 C 4.501311 4.744716 4.922502 1.315660 2.072341 13 H 4.676598 5.295539 5.164938 2.092448 3.042139 14 H 5.441378 5.164938 5.364024 2.091101 2.415557 15 H 2.495695 4.548659 4.695202 2.137882 3.073244 16 H 2.427706 4.676598 5.441378 2.130687 2.558380 11 12 13 14 15 11 C 0.000000 12 C 2.506171 0.000000 13 H 2.766452 1.074592 0.000000 14 H 3.486462 1.073284 1.824469 0.000000 15 H 1.084947 2.634098 2.446098 3.705076 0.000000 16 H 1.086957 3.170814 3.466728 4.079337 1.751089 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 -1.459917 -0.109956 0.468518 2 1 0 -1.333516 -0.215015 1.532728 3 6 0 -2.186663 -0.985977 -0.191324 4 6 0 -0.760705 1.074571 -0.150300 5 1 0 -0.918699 1.079211 -1.223671 6 1 0 -1.188598 1.991672 0.246322 7 1 0 -2.332100 -0.916981 -1.253791 8 1 0 -2.665005 -1.810717 0.301554 9 6 0 1.459917 -0.109956 -0.468518 10 1 0 1.333515 -0.215015 -1.532728 11 6 0 0.760705 1.074571 0.150300 12 6 0 2.186663 -0.985976 0.191324 13 1 0 2.332100 -0.916981 1.253791 14 1 0 2.665006 -1.810717 -0.301554 15 1 0 0.918699 1.079212 1.223671 16 1 0 1.188598 1.991672 -0.246323 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446587 2.1866099 1.7839107 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.549010 0.267077 -0.050528 -0.048813 2 H 0.398152 0.461019 -0.040205 -0.041260 0.002267 -0.000154 3 C 0.549010 -0.040205 5.187656 -0.078349 0.001954 0.000533 4 C 0.267077 -0.041260 -0.078349 5.458653 0.391223 0.387702 5 H -0.050528 0.002267 0.001954 0.391223 0.501007 -0.023223 6 H -0.048813 -0.000154 0.000533 0.387702 -0.023223 0.503809 7 H -0.055068 0.002328 0.399978 -0.001964 0.002358 0.000080 8 H -0.051146 -0.002165 0.396374 0.002631 0.000056 -0.000064 9 C 0.001762 0.000186 0.000696 -0.090307 -0.001258 0.003923 10 H 0.000186 0.000019 0.000060 -0.000404 0.001946 -0.000024 11 C -0.090307 -0.000404 0.000848 0.248416 -0.041200 -0.045026 12 C 0.000696 0.000060 -0.000064 0.000848 0.000080 -0.000049 13 H 0.000027 0.000028 0.000000 0.000001 0.000004 0.000000 14 H 0.000006 0.000001 0.000004 -0.000071 0.000001 0.000001 15 H -0.001258 0.001946 0.000080 -0.041200 0.002908 -0.001294 16 H 0.003923 -0.000024 -0.000049 -0.045026 -0.001294 -0.001409 7 8 9 10 11 12 1 C -0.055068 -0.051146 0.001762 0.000186 -0.090307 0.000696 2 H 0.002328 -0.002165 0.000186 0.000019 -0.000404 0.000060 3 C 0.399978 0.396374 0.000696 0.000060 0.000848 -0.000064 4 C -0.001964 0.002631 -0.090307 -0.000404 0.248416 0.000848 5 H 0.002358 0.000056 -0.001258 0.001946 -0.041200 0.000080 6 H 0.000080 -0.000064 0.003923 -0.000024 -0.045026 -0.000049 7 H 0.472004 -0.021818 0.000027 0.000028 0.000001 0.000000 8 H -0.021818 0.467188 0.000006 0.000001 -0.000071 0.000004 9 C 0.000027 0.000006 5.266748 0.398152 0.267077 0.549010 10 H 0.000028 0.000001 0.398152 0.461019 -0.041260 -0.040205 11 C 0.000001 -0.000071 0.267077 -0.041260 5.458653 -0.078349 12 C 0.000000 0.000004 0.549010 -0.040205 -0.078349 5.187656 13 H 0.000000 0.000000 -0.055068 0.002328 -0.001964 0.399978 14 H 0.000000 0.000000 -0.051146 -0.002165 0.002631 0.396374 15 H 0.000004 0.000001 -0.050528 0.002267 0.391223 0.001954 16 H 0.000000 0.000001 -0.048813 -0.000154 0.387702 0.000533 13 14 15 16 1 C 0.000027 0.000006 -0.001258 0.003923 2 H 0.000028 0.000001 0.001946 -0.000024 3 C 0.000000 0.000004 0.000080 -0.000049 4 C 0.000001 -0.000071 -0.041200 -0.045026 5 H 0.000004 0.000001 0.002908 -0.001294 6 H 0.000000 0.000001 -0.001294 -0.001409 7 H 0.000000 0.000000 0.000004 0.000000 8 H 0.000000 0.000000 0.000001 0.000001 9 C -0.055068 -0.051146 -0.050528 -0.048813 10 H 0.002328 -0.002165 0.002267 -0.000154 11 C -0.001964 0.002631 0.391223 0.387702 12 C 0.399978 0.396374 0.001954 0.000533 13 H 0.472004 -0.021818 0.002358 0.000080 14 H -0.021818 0.467188 0.000056 -0.000064 15 H 0.002358 0.000056 0.501007 -0.023223 16 H 0.000080 -0.000064 -0.023223 0.503809 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.418525 4 C -0.457970 5 H 0.213698 6 H 0.224008 7 H 0.202042 8 H 0.209003 9 C -0.190465 10 H 0.218208 11 C -0.457970 12 C -0.418525 13 H 0.202042 14 H 0.209003 15 H 0.213698 16 H 0.224008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.007480 4 C -0.020263 9 C 0.027743 11 C -0.020263 12 C -0.007480 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7339 YY= -38.3910 ZZ= -36.3678 XY= 0.0000 XZ= 0.6192 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4399 ZZ= 2.4631 XY= 0.0000 XZ= 0.6192 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2178 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= 0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1546 YYYY= -250.2973 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= 8.4502 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2492 ZZZY= 0.0000 XXYY= -136.6653 XXZZ= -121.0232 YYZZ= -59.6704 XXYZ= 0.0000 YYXZ= -3.8721 ZZXY= 0.0000 N-N= 2.187382870348D+02 E-N=-9.757276541425D+02 KE= 2.312793206556D+02 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RHF|3-21G|C6H10|AM1410|28-Nov-2013 |0||# opt hf/3-21g geom=connectivity||opt||0,1|C,1.511625057,-0.110349 0301,-0.2566302541|H,1.5375033427,-0.2154078704,-1.3280082732|C,2.1373 985346,-0.9863654345,0.4996529246|C,0.7316755278,1.0741730778,0.256715 4516|H,0.7357707029,1.0788135246,1.3416444992|H,1.211509835,1.99127752 78,-0.0751805768|H,2.1306111344,-0.9173703479,1.5720062675|H,2.6808413 85,-1.8111022849,0.079633303|C,-1.5116233565,-0.110368724,0.256630238| H,-1.5375001015,-0.2154281152,1.3280082409|C,-0.7316892355,1.074163570 6,-0.2567153648|C,-2.1373856855,-0.9863930452,-0.4996529965|H,-2.13059 93576,-0.9173976739,-1.572006329|H,-2.6808178329,-1.8111369795,-0.0796 334385|H,-0.7357844673,1.0788040475,-1.341644413|H,-1.2115354826,1.991 2617573,0.0751807211||Version=EM64W-G09RevD.01|State=1-A|HF=-231.69166 7|RMSD=4.760e-009|RMSF=4.750e-006|Dipole=-0.000001,0.1497264,0.|Quadru pole=-2.2073099,0.3270814,1.8802285,-0.0000164,-0.1185293,-0.0000011|P G=C01 [X(C6H10)]||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 15:05:30 2013.