Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6284. 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 07-Dec-2015 ****************************************** %chk=H:\Computational\react_syn.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.00507 0.21113 0.1123 H -2.56088 -0.76152 0.15159 H -2.70213 0.70551 -0.78699 C -2.54643 1.0345 1.33021 H -2.84937 0.54012 2.2295 H -1.48064 1.1283 1.31644 C -4.53901 0.07613 0.13213 C -5.22451 -0.03546 -1.03158 H -5.06357 0.07044 1.06471 H -6.2903 -0.12926 -1.0178 H -4.69995 -0.02977 -1.96416 C -3.18573 2.43439 1.27366 C -2.5371 3.4976 1.80791 H -4.14204 2.56758 0.81254 H -2.98128 4.47026 1.76862 H -1.58078 3.36441 2.26902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(7,1,4,12) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -30.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9999 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -180.0 estimate D2E/DX2 ! ! D26 D(4,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(4,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005070 0.211134 0.112297 2 1 0 -2.560884 -0.761520 0.151593 3 1 0 -2.702130 0.705511 -0.786991 4 6 0 -2.546431 1.034497 1.330215 5 1 0 -2.849371 0.540120 2.229503 6 1 0 -1.480639 1.128297 1.316438 7 6 0 -4.539013 0.076132 0.132126 8 6 0 -5.224511 -0.035459 -1.031579 9 1 0 -5.063570 0.070438 1.064707 10 1 0 -6.290302 -0.129258 -1.017802 11 1 0 -4.699954 -0.029766 -1.964160 12 6 0 -3.185726 2.434390 1.273659 13 6 0 -2.537097 3.497603 1.807911 14 1 0 -4.142039 2.567583 0.812544 15 1 0 -2.981283 4.470257 1.768616 16 1 0 -1.580785 3.364411 2.269025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 C 2.509019 3.003658 2.640315 3.727598 4.075197 9 H 2.272510 2.790944 3.067328 2.708485 2.545589 10 H 3.490808 3.959267 3.691218 4.569910 4.778395 11 H 2.691159 3.096368 2.432624 4.077159 4.619116 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 C 3.727598 4.569911 3.815302 2.509019 3.003658 14 H 2.708485 3.744306 2.845902 2.272510 2.790944 15 H 4.569911 5.492084 4.558768 3.490808 3.959267 16 H 4.077159 4.739981 4.203142 2.691159 3.096368 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 C 4.569911 1.355200 0.000000 9 H 3.744306 1.070000 2.105120 0.000000 10 H 5.492083 2.105120 1.070000 2.425200 0.000000 11 H 4.739981 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 2.948875 3.946000 3.026256 4.632653 13 C 2.640315 4.303765 5.269480 4.322138 5.935092 14 H 3.067328 2.613022 3.368733 2.673674 3.903607 15 H 3.691219 4.940947 5.759742 4.918313 6.314211 16 H 2.432624 4.912254 5.977444 4.942715 6.722240 11 12 13 14 15 11 H 0.000000 12 C 4.341477 0.000000 13 C 5.599000 1.355200 0.000000 14 H 3.842860 1.070000 2.105120 0.000000 15 H 6.094067 2.105120 1.070000 2.425200 0.000000 16 H 6.258555 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692824 0.932272 -0.322322 2 1 0 1.116232 1.906204 -0.191628 3 1 0 0.677895 0.686651 -1.363642 4 6 0 -0.745134 0.919489 0.228780 5 1 0 -0.730205 1.165110 1.270100 6 1 0 -1.335756 1.638920 -0.298938 7 6 0 1.542877 -0.103171 0.437197 8 6 0 2.577954 -0.717780 -0.185248 9 1 0 1.316252 -0.337336 1.456367 10 1 0 3.168574 -1.437211 0.342469 11 1 0 2.804579 -0.483614 -1.204418 12 6 0 -1.354526 -0.482245 0.040679 13 6 0 -2.690451 -0.621743 -0.139352 14 1 0 -0.723152 -1.346037 0.052128 15 1 0 -3.113859 -1.595675 -0.270046 16 1 0 -3.321824 0.242049 -0.150803 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949554 1.7598772 1.5583797 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 215.8553168727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722697. 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) = -231.680690658 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446335 0.387249 0.389456 0.248611 -0.046765 -0.039105 2 H 0.387249 0.490427 -0.021378 -0.042987 -0.001435 -0.001541 3 H 0.389456 -0.021378 0.484241 -0.042144 0.003274 -0.001289 4 C 0.248611 -0.042987 -0.042144 5.448924 0.384550 0.395193 5 H -0.046765 -0.001435 0.003274 0.384550 0.502964 -0.021844 6 H -0.039105 -0.001541 -0.001289 0.395193 -0.021844 0.480606 7 C 0.272556 -0.046075 -0.046859 -0.088569 -0.002003 0.003823 8 C -0.084069 -0.001143 -0.000018 0.002681 0.000031 -0.000063 9 H -0.032774 0.001007 0.001736 -0.002099 0.001851 0.000029 10 H 0.002611 -0.000058 0.000058 -0.000076 0.000001 0.000001 11 H -0.001363 0.000254 0.001619 0.000019 0.000002 0.000001 12 C -0.089802 0.004117 -0.000067 0.270990 -0.048435 -0.045176 13 C 0.002707 -0.000049 0.000188 -0.084349 -0.001252 -0.000328 14 H -0.004335 0.000094 0.000496 -0.031507 0.001099 0.001549 15 H -0.000074 0.000000 -0.000003 0.002630 -0.000062 0.000062 16 H 0.000004 0.000000 0.000009 -0.001384 0.000284 0.001607 7 8 9 10 11 12 1 C 0.272556 -0.084069 -0.032774 0.002611 -0.001363 -0.089802 2 H -0.046075 -0.001143 0.001007 -0.000058 0.000254 0.004117 3 H -0.046859 -0.000018 0.001736 0.000058 0.001619 -0.000067 4 C -0.088569 0.002681 -0.002099 -0.000076 0.000019 0.270990 5 H -0.002003 0.000031 0.001851 0.000001 0.000002 -0.048435 6 H 0.003823 -0.000063 0.000029 0.000001 0.000001 -0.045176 7 C 5.307826 0.537397 0.397992 -0.051294 -0.054026 -0.005981 8 C 0.537397 5.214323 -0.038507 0.393950 0.400032 -0.000387 9 H 0.397992 -0.038507 0.443255 -0.001271 0.001957 0.000127 10 H -0.051294 0.393950 -0.001271 0.464194 -0.018763 -0.000002 11 H -0.054026 0.400032 0.001957 -0.018763 0.461016 -0.000002 12 C -0.005981 -0.000387 0.000127 -0.000002 -0.000002 5.311986 13 C 0.000104 0.000012 -0.000025 0.000000 0.000000 0.538754 14 H 0.004838 0.000844 0.000157 0.000027 0.000012 0.394423 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051284 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054627 13 14 15 16 1 C 0.002707 -0.004335 -0.000074 0.000004 2 H -0.000049 0.000094 0.000000 0.000000 3 H 0.000188 0.000496 -0.000003 0.000009 4 C -0.084349 -0.031507 0.002630 -0.001384 5 H -0.001252 0.001099 -0.000062 0.000284 6 H -0.000328 0.001549 0.000062 0.001607 7 C 0.000104 0.004838 0.000000 -0.000002 8 C 0.000012 0.000844 0.000000 0.000000 9 H -0.000025 0.000157 0.000000 0.000000 10 H 0.000000 0.000027 0.000000 0.000000 11 H 0.000000 0.000012 0.000000 0.000000 12 C 0.538754 0.394423 -0.051284 -0.054627 13 C 5.212627 -0.036862 0.394393 0.400392 14 H -0.036862 0.428356 -0.001150 0.001878 15 H 0.394393 -0.001150 0.465251 -0.019057 16 H 0.400392 0.001878 -0.019057 0.465645 Mulliken charges: 1 1 C -0.451244 2 H 0.231518 3 H 0.230682 4 C -0.460480 5 H 0.227743 6 H 0.226477 7 C -0.229727 8 C -0.425081 9 H 0.226565 10 H 0.210623 11 H 0.209243 12 C -0.224634 13 C -0.426312 14 H 0.240081 15 H 0.209293 16 H 0.205252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010957 4 C -0.006260 7 C -0.003161 8 C -0.005215 12 C 0.015448 13 C -0.011767 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0787 ZZ= -0.3985 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= -2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= 6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= -1.9322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2916 YYYY= -187.2897 ZZZZ= -79.2650 XXXY= -20.4574 XXXZ= -1.5537 YYYX= 4.5770 YYYZ= -1.5140 ZZZX= -3.4500 ZZZY= -0.6589 XXYY= -160.5270 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= 4.5380 ZZXY= -4.7563 N-N= 2.158553168727D+02 E-N=-9.698064479776D+02 KE= 2.311302372111D+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 -0.021965473 0.002522775 0.021074120 2 1 0.004945411 -0.010335316 -0.000998639 3 1 0.002601319 0.002162876 -0.008527239 4 6 -0.017801545 0.016035776 -0.018500256 5 1 -0.001978013 -0.006073752 0.009362440 6 1 0.009194557 0.001674507 0.003591412 7 6 -0.007628493 -0.006401163 -0.059735804 8 6 0.019883038 0.004765052 0.050296366 9 1 0.002132564 -0.001054780 0.004637784 10 1 -0.002128612 -0.001121329 -0.005312237 11 1 -0.003140391 0.000292724 -0.004162099 12 6 0.043266034 0.030530266 0.028901739 13 6 -0.031096395 -0.037767310 -0.023689971 14 1 -0.001874894 -0.003824850 -0.001234472 15 1 0.003146244 0.003880601 0.002703673 16 1 0.002444648 0.004713922 0.001593182 ------------------------------------------------------------------- Cartesian Forces: Max 0.059735804 RMS 0.018070894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042770020 RMS 0.009151993 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.56859242D-02 EMin= 2.36824108D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654514 RMS(Int)= 0.00205098 Iteration 2 RMS(Cart)= 0.00267763 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R2 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R3 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R4 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R5 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R6 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R7 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R8 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R9 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R12 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R13 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R14 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R15 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 A1 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A2 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A3 1.91063 -0.00469 0.00000 -0.02207 -0.02244 1.88819 A4 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A5 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A6 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A7 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A8 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A9 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A10 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A11 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A12 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A13 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A14 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A15 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A16 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A17 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A18 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 A19 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A20 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A21 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A22 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A23 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A24 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 D1 -1.04720 0.00007 0.00000 -0.02707 -0.02716 -1.07436 D2 1.04720 -0.00239 0.00000 -0.05914 -0.05941 0.98779 D3 3.14159 -0.00253 0.00000 -0.05856 -0.05852 3.08307 D4 3.14159 0.00240 0.00000 0.00261 0.00271 -3.13889 D5 -1.04720 -0.00006 0.00000 -0.02946 -0.02954 -1.07674 D6 1.04720 -0.00020 0.00000 -0.02887 -0.02866 1.01854 D7 1.04720 0.00066 0.00000 -0.01928 -0.01923 1.02796 D8 3.14159 -0.00180 0.00000 -0.05135 -0.05148 3.09011 D9 -1.04720 -0.00194 0.00000 -0.05077 -0.05060 -1.09780 D10 -1.57080 0.00137 0.00000 -0.02513 -0.02545 -1.59625 D11 1.57080 0.00100 0.00000 -0.03841 -0.03861 1.53219 D12 0.52360 -0.00282 0.00000 -0.06851 -0.06848 0.45512 D13 -2.61799 -0.00319 0.00000 -0.08180 -0.08163 -2.69963 D14 2.61799 -0.00086 0.00000 -0.04498 -0.04488 2.57311 D15 -0.52360 -0.00123 0.00000 -0.05826 -0.05804 -0.58164 D16 -2.61799 0.00009 0.00000 0.03038 0.03077 -2.58723 D17 0.52360 0.00003 0.00000 0.02799 0.02840 0.55200 D18 1.57080 -0.00135 0.00000 0.00745 0.00736 1.57816 D19 -1.57080 -0.00142 0.00000 0.00506 0.00500 -1.56580 D20 -0.52360 0.00292 0.00000 0.05256 0.05223 -0.47137 D21 2.61799 0.00286 0.00000 0.05018 0.04986 2.66786 D22 -3.14159 -0.00080 0.00000 -0.02101 -0.02110 3.12049 D23 0.00000 -0.00084 0.00000 -0.02208 -0.02218 -0.02217 D24 0.00000 -0.00043 0.00000 -0.00772 -0.00762 -0.00762 D25 -3.14159 -0.00047 0.00000 -0.00879 -0.00869 3.13290 D26 -3.14159 0.00024 0.00000 0.00527 0.00526 -3.13634 D27 0.00000 0.00039 0.00000 0.00887 0.00885 0.00885 D28 0.00000 0.00031 0.00000 0.00766 0.00768 0.00768 D29 -3.14159 0.00046 0.00000 0.01126 0.01128 -3.13032 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.238161 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.039478 0.220859 0.118133 2 1 0 -2.569531 -0.756852 0.159146 3 1 0 -2.720158 0.713590 -0.790868 4 6 0 -2.581832 1.064064 1.342138 5 1 0 -2.902059 0.564290 2.250768 6 1 0 -1.501384 1.131045 1.357256 7 6 0 -4.549748 0.021023 0.068381 8 6 0 -5.238430 -0.074081 -1.047131 9 1 0 -5.058999 -0.055591 1.010970 10 1 0 -6.299347 -0.233798 -1.035796 11 1 0 -4.755139 0.006926 -2.001529 12 6 0 -3.134028 2.484212 1.317642 13 6 0 -2.494802 3.520585 1.812710 14 1 0 -4.096502 2.622644 0.865490 15 1 0 -2.921277 4.504518 1.779576 16 1 0 -1.526092 3.410936 2.261214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085564 0.000000 3 H 1.082142 1.757104 0.000000 4 C 1.555193 2.171488 2.166029 0.000000 5 H 2.164477 2.496172 3.050725 1.085323 0.000000 6 H 2.174764 2.478016 2.504819 1.082628 1.755410 7 C 1.524246 2.129456 2.136669 2.565752 2.787979 8 C 2.506037 3.007374 2.650997 3.749866 4.091734 9 H 2.225320 2.723016 3.050973 2.738550 2.563931 10 H 3.487838 3.951329 3.710543 4.599884 4.793747 11 H 2.735367 3.166821 2.471077 4.125642 4.671894 12 C 2.563304 3.487874 2.784277 1.523922 2.147239 13 C 3.749194 4.586537 3.835182 2.502699 3.016195 14 H 2.728446 3.775123 2.877903 2.224992 2.753636 15 H 4.596096 5.516478 4.584622 3.484723 3.968348 16 H 4.130342 4.783086 4.244605 2.732599 3.161770 6 7 8 9 10 6 H 0.000000 7 C 3.490827 0.000000 8 C 4.604228 1.314419 0.000000 9 H 3.766251 1.074095 2.065991 0.000000 10 H 5.532626 2.084524 1.072933 2.399890 0.000000 11 H 4.809575 2.080124 1.072850 3.028431 1.837163 12 C 2.120886 3.103581 4.070076 3.201587 4.790145 13 C 2.627588 4.417286 5.350496 4.472910 6.056727 14 H 3.033371 2.758487 3.497777 2.849651 4.077582 15 H 3.684395 5.067724 5.858586 5.094624 6.464465 16 H 2.452683 5.044058 6.072227 5.105032 6.851155 11 12 13 14 15 11 H 0.000000 12 C 4.447678 0.000000 13 C 5.657150 1.314447 0.000000 14 H 3.936443 1.072362 2.066147 0.000000 15 H 6.155334 2.083334 1.072894 2.399615 0.000000 16 H 6.339165 2.081972 1.073116 3.029267 1.836964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701315 0.892583 -0.331747 2 1 0 1.116776 1.891316 -0.240247 3 1 0 0.679513 0.628337 -1.380904 4 6 0 -0.750654 0.885692 0.225357 5 1 0 -0.723357 1.153908 1.276662 6 1 0 -1.346225 1.624615 -0.295577 7 6 0 1.621898 -0.074758 0.403171 8 6 0 2.618113 -0.713524 -0.168870 9 1 0 1.435030 -0.218938 1.451013 10 1 0 3.253799 -1.371678 0.391416 11 1 0 2.821171 -0.593196 -1.215434 12 6 0 -1.437901 -0.464320 0.059534 13 6 0 -2.731095 -0.602340 -0.131178 14 1 0 -0.813335 -1.334994 0.102020 15 1 0 -3.176761 -1.572362 -0.238609 16 1 0 -3.376671 0.252989 -0.187941 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975013 1.6844120 1.5098504 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 215.3570836634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011765 -0.002033 0.001162 Ang= 1.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722599. 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) = -231.688923494 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 -0.005226304 0.003142984 0.004511296 2 1 0.002237156 0.000642775 0.001086152 3 1 0.001859416 -0.000979603 -0.001530530 4 6 -0.004961931 0.003722065 -0.005347687 5 1 -0.000328460 -0.000586732 0.000673473 6 1 0.001183343 -0.003737184 0.000958246 7 6 0.005895278 0.002285312 0.000658629 8 6 -0.000502485 0.001192405 0.001368473 9 1 0.000861647 -0.001431086 0.002656807 10 1 -0.000036845 -0.000332505 -0.002234260 11 1 -0.002081053 -0.000025832 -0.002530823 12 6 0.001909823 -0.005809698 -0.000617797 13 6 -0.001021572 -0.000139174 -0.001538986 14 1 -0.002771193 -0.001668861 -0.000389272 15 1 0.001710255 0.000930322 0.001294513 16 1 0.001272927 0.002794812 0.000981764 ------------------------------------------------------------------- Cartesian Forces: Max 0.005895278 RMS 0.002468563 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 0.006458603 RMS 0.002010561 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.23D-03 DEPred=-8.54D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9117D-01 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.60218 RFO step: Lambda=-2.83714405D-03 EMin= 2.33992181D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213028 RMS(Int)= 0.00671695 Iteration 2 RMS(Cart)= 0.00896404 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00004141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R2 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R3 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R4 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R5 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R6 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R7 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R8 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R9 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R10 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R11 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 R12 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R13 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R14 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 R15 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 A1 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A2 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A3 1.88819 0.00230 -0.00088 0.01376 0.01278 1.90097 A4 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A5 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A6 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A7 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A8 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A9 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A10 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A11 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A12 1.87989 0.00370 -0.00121 0.03283 0.03161 1.91150 A13 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A14 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A15 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A16 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A17 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A18 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 A19 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A20 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A21 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 A22 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A23 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A24 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 D1 -1.07436 -0.00046 -0.00107 -0.03523 -0.03632 -1.11068 D2 0.98779 -0.00158 -0.00233 -0.05459 -0.05692 0.93087 D3 3.08307 0.00014 -0.00230 -0.02704 -0.02936 3.05371 D4 -3.13889 0.00053 0.00011 -0.01781 -0.01772 3.12658 D5 -1.07674 -0.00058 -0.00116 -0.03717 -0.03832 -1.11506 D6 1.01854 0.00113 -0.00112 -0.00962 -0.01076 1.00778 D7 1.02796 -0.00010 -0.00075 -0.03383 -0.03458 0.99339 D8 3.09011 -0.00122 -0.00202 -0.05319 -0.05517 3.03494 D9 -1.09780 0.00050 -0.00198 -0.02565 -0.02761 -1.12541 D10 -1.59625 -0.00162 -0.00100 -0.18063 -0.18174 -1.77799 D11 1.53219 -0.00179 -0.00151 -0.19237 -0.19392 1.33827 D12 0.45512 -0.00057 -0.00269 -0.17604 -0.17871 0.27640 D13 -2.69963 -0.00074 -0.00320 -0.18778 -0.19090 -2.89053 D14 2.57311 -0.00039 -0.00176 -0.16695 -0.16872 2.40439 D15 -0.58164 -0.00055 -0.00228 -0.17869 -0.18090 -0.76254 D16 -2.58723 0.00080 0.00121 0.11247 0.11374 -2.47349 D17 0.55200 0.00098 0.00111 0.12475 0.12585 0.67785 D18 1.57816 0.00100 0.00029 0.12113 0.12147 1.69963 D19 -1.56580 0.00118 0.00020 0.13340 0.13358 -1.43221 D20 -0.47137 -0.00016 0.00205 0.11564 0.11769 -0.35369 D21 2.66786 0.00003 0.00196 0.12792 0.12980 2.79766 D22 3.12049 -0.00039 -0.00083 -0.01673 -0.01761 3.10288 D23 -0.02217 -0.00033 -0.00087 -0.01445 -0.01538 -0.03755 D24 -0.00762 -0.00020 -0.00030 -0.00450 -0.00475 -0.01237 D25 3.13290 -0.00013 -0.00034 -0.00223 -0.00252 3.13038 D26 -3.13634 0.00033 0.00021 0.01452 0.01477 -3.12156 D27 0.00885 0.00019 0.00035 0.00998 0.01038 0.01923 D28 0.00768 0.00014 0.00030 0.00196 0.00221 0.00989 D29 -3.13032 0.00001 0.00044 -0.00257 -0.00218 -3.13250 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.571562 0.001800 NO RMS Displacement 0.122131 0.001200 NO Predicted change in Energy=-1.886353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.014880 0.195455 0.152022 2 1 0 -2.518389 -0.770199 0.214165 3 1 0 -2.667650 0.687061 -0.751028 4 6 0 -2.608587 1.038076 1.380925 5 1 0 -2.974342 0.544882 2.279163 6 1 0 -1.526057 1.074033 1.447268 7 6 0 -4.511324 -0.025857 0.074023 8 6 0 -5.225716 0.046920 -1.027473 9 1 0 -4.990296 -0.282160 1.004424 10 1 0 -6.280080 -0.153680 -1.032025 11 1 0 -4.786451 0.309383 -1.972872 12 6 0 -3.158843 2.448021 1.315381 13 6 0 -2.509447 3.521935 1.707379 14 1 0 -4.156835 2.539309 0.923416 15 1 0 -2.951536 4.498697 1.656687 16 1 0 -1.508371 3.472493 2.096646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087590 0.000000 3 H 1.085239 1.754275 0.000000 4 C 1.544437 2.153909 2.161464 0.000000 5 H 2.156032 2.490291 3.048989 1.088049 0.000000 6 H 2.160129 2.430321 2.507088 1.085156 1.752022 7 C 1.514731 2.132012 2.141984 2.541723 2.747854 8 C 2.510193 3.088522 2.651397 3.692172 4.031190 9 H 2.203855 2.640647 3.068499 2.749058 2.524486 10 H 3.490759 4.010412 3.719605 4.552194 4.730736 11 H 2.768866 3.330575 2.474846 4.064732 4.628067 12 C 2.539327 3.461184 2.759040 1.514933 2.141227 13 C 3.706759 4.544467 3.755703 2.507181 3.066905 14 H 2.718963 3.760370 2.907277 2.204560 2.685903 15 H 4.559157 5.479940 4.517328 3.488489 4.002580 16 H 4.097574 4.750190 4.148712 2.765704 3.279221 6 7 8 9 10 6 H 0.000000 7 C 3.465167 0.000000 8 C 4.568017 1.314894 0.000000 9 H 3.746508 1.077382 2.071792 0.000000 10 H 5.500446 2.090019 1.073287 2.413954 0.000000 11 H 4.786671 2.092333 1.074998 3.042330 1.824979 12 C 2.138043 3.080624 3.940331 3.302242 4.692684 13 C 2.650836 4.388871 5.189726 4.595639 5.935668 14 H 3.056541 2.725290 3.340730 2.943112 3.947671 15 H 3.715395 5.040769 5.674057 5.238185 6.320838 16 H 2.484877 5.034599 5.942502 5.235855 6.760690 11 12 13 14 15 11 H 0.000000 12 C 4.246821 0.000000 13 C 5.389758 1.314789 0.000000 14 H 3.709106 1.076084 2.072207 0.000000 15 H 5.838747 2.089196 1.073348 2.414464 0.000000 16 H 6.108359 2.093795 1.075233 3.043298 1.824659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685627 0.904324 -0.384823 2 1 0 1.070852 1.921346 -0.373787 3 1 0 0.635443 0.582122 -1.419913 4 6 0 -0.736260 0.909733 0.218081 5 1 0 -0.673133 1.219137 1.259299 6 1 0 -1.342492 1.643400 -0.303244 7 6 0 1.635336 0.011061 0.386243 8 6 0 2.513846 -0.800935 -0.159492 9 1 0 1.575187 0.088585 1.459148 10 1 0 3.187918 -1.387243 0.435331 11 1 0 2.597533 -0.913601 -1.225289 12 6 0 -1.399992 -0.449277 0.131060 13 6 0 -2.673402 -0.642772 -0.132867 14 1 0 -0.756691 -1.292736 0.311887 15 1 0 -3.099712 -1.627285 -0.165565 16 1 0 -3.345828 0.173471 -0.327073 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131792 1.7603036 1.5571542 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2941332977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999469 0.032306 -0.004285 0.000795 Ang= 3.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722782. 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) = -231.691039402 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 -0.001246574 0.000501090 -0.001878353 2 1 -0.000420357 0.000260389 0.000305748 3 1 -0.000006952 -0.001090970 0.000115372 4 6 0.000563448 0.002381184 0.000050466 5 1 -0.000395184 0.000326168 -0.000422652 6 1 -0.000578822 -0.000131326 0.001139203 7 6 0.002853585 -0.001228426 0.001609309 8 6 -0.001199958 0.001407886 -0.001507005 9 1 0.000246543 -0.001132986 -0.000213691 10 1 -0.000183091 0.000461221 0.000024255 11 1 -0.000055273 -0.000375904 0.000199355 12 6 -0.000804135 -0.002813471 0.000179000 13 6 0.001357088 0.001477596 -0.000150407 14 1 -0.000033864 -0.000235892 0.000817195 15 1 0.000133225 0.000145928 -0.000246838 16 1 -0.000229680 0.000047514 -0.000020959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002853585 RMS 0.001002435 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 0.001939207 RMS 0.000593402 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.12D-03 DEPred=-1.89D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 8.4853D-01 1.6776D+00 Trust test= 1.12D+00 RLast= 5.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00241 0.01262 0.01295 Eigenvalues --- 0.02681 0.02681 0.02682 0.02751 0.03963 Eigenvalues --- 0.04001 0.05326 0.05340 0.09133 0.09590 Eigenvalues --- 0.12697 0.13068 0.15268 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20780 0.21971 Eigenvalues --- 0.22002 0.23309 0.27333 0.28519 0.31902 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37283 0.37781 Eigenvalues --- 0.53929 0.58842 RFO step: Lambda=-1.31422158D-03 EMin= 1.53720306D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176017 RMS(Int)= 0.02448763 Iteration 2 RMS(Cart)= 0.04413522 RMS(Int)= 0.00092885 Iteration 3 RMS(Cart)= 0.00138880 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R2 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R3 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R4 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R5 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R6 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R7 2.86281 -0.00146 -0.01095 -0.00214 -0.01309 2.84971 R8 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R9 2.03596 -0.00002 0.00400 -0.00202 0.00199 2.03794 R10 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R11 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 R12 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R13 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R14 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 R15 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 A1 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A2 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A3 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A4 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A5 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A6 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A7 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A8 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A9 1.95821 -0.00029 -0.00571 0.00260 -0.00311 1.95510 A10 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A11 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A12 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A13 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A14 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A15 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A16 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A17 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A18 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 A19 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A20 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A21 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 A22 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A23 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A24 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 D1 -1.11068 -0.00008 -0.02342 -0.02077 -0.04421 -1.15489 D2 0.93087 0.00000 -0.03670 -0.01406 -0.05075 0.88012 D3 3.05371 0.00010 -0.01893 -0.01899 -0.03794 3.01577 D4 3.12658 -0.00019 -0.01143 -0.02765 -0.03909 3.08749 D5 -1.11506 -0.00010 -0.02470 -0.02094 -0.04563 -1.16069 D6 1.00778 0.00000 -0.00694 -0.02587 -0.03282 0.97496 D7 0.99339 -0.00037 -0.02229 -0.02704 -0.04932 0.94406 D8 3.03494 -0.00029 -0.03557 -0.02033 -0.05587 2.97907 D9 -1.12541 -0.00019 -0.01780 -0.02526 -0.04305 -1.16846 D10 -1.77799 -0.00077 -0.11717 -0.16743 -0.28462 -2.06261 D11 1.33827 -0.00045 -0.12503 -0.13012 -0.25519 1.08308 D12 0.27640 -0.00101 -0.11522 -0.17367 -0.28886 -0.01246 D13 -2.89053 -0.00070 -0.12308 -0.13636 -0.25942 3.13323 D14 2.40439 -0.00095 -0.10877 -0.17258 -0.28133 2.12306 D15 -0.76254 -0.00064 -0.11663 -0.13527 -0.25190 -1.01444 D16 -2.47349 0.00061 0.07333 0.14076 0.21409 -2.25940 D17 0.67785 0.00038 0.08114 0.11224 0.19338 0.87123 D18 1.69963 0.00055 0.07831 0.13869 0.21701 1.91663 D19 -1.43221 0.00032 0.08612 0.11017 0.19630 -1.23592 D20 -0.35369 0.00090 0.07587 0.14706 0.22292 -0.13076 D21 2.79766 0.00067 0.08368 0.11854 0.20222 2.99987 D22 3.10288 0.00058 -0.01135 0.04466 0.03332 3.13620 D23 -0.03755 0.00044 -0.00991 0.03649 0.02659 -0.01097 D24 -0.01237 0.00025 -0.00306 0.00578 0.00270 -0.00967 D25 3.13038 0.00011 -0.00162 -0.00240 -0.00403 3.12635 D26 -3.12156 -0.00037 0.00952 -0.03086 -0.02133 3.14029 D27 0.01923 -0.00017 0.00669 -0.01884 -0.01215 0.00708 D28 0.00989 -0.00014 0.00143 -0.00117 0.00026 0.01015 D29 -3.13250 0.00007 -0.00141 0.01085 0.00945 -3.12305 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.795652 0.001800 NO RMS Displacement 0.185697 0.001200 NO Predicted change in Energy=-1.534291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976565 0.158690 0.195148 2 1 0 -2.447273 -0.788160 0.274664 3 1 0 -2.604444 0.663557 -0.690469 4 6 0 -2.658362 1.009004 1.446301 5 1 0 -3.084122 0.520282 2.320674 6 1 0 -1.583942 1.044494 1.594103 7 6 0 -4.451650 -0.120102 0.057639 8 6 0 -5.196823 0.209919 -0.977041 9 1 0 -4.897531 -0.629588 0.897063 10 1 0 -6.244608 -0.020223 -1.020331 11 1 0 -4.796381 0.730424 -1.828295 12 6 0 -3.212640 2.407076 1.335639 13 6 0 -2.526736 3.511395 1.545657 14 1 0 -4.249625 2.464447 1.051583 15 1 0 -2.972705 4.483561 1.451450 16 1 0 -1.485401 3.499593 1.814314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087656 0.000000 3 H 1.085211 1.750333 0.000000 4 C 1.545856 2.155711 2.165185 0.000000 5 H 2.158744 2.510727 3.052474 1.088416 0.000000 6 H 2.163590 2.417619 2.530969 1.085119 1.747354 7 C 1.507485 2.123895 2.141485 2.533604 2.720579 8 C 2.511215 3.181659 2.647328 3.599293 3.928709 9 H 2.191843 2.533039 3.074204 2.828520 2.576299 10 H 3.491347 4.084911 3.718489 4.472666 4.630672 11 H 2.780815 3.499549 2.470568 3.920678 4.493321 12 C 2.532132 3.452678 2.741327 1.508003 2.132323 13 C 3.642370 4.484184 3.621668 2.507819 3.139759 14 H 2.769599 3.798885 2.997427 2.192312 2.597839 15 H 4.503645 5.426965 4.394981 3.488751 4.059008 16 H 4.000863 4.656237 3.945795 2.777464 3.418861 6 7 8 9 10 6 H 0.000000 7 C 3.455540 0.000000 8 C 4.512229 1.317102 0.000000 9 H 3.777338 1.078434 2.075238 0.000000 10 H 5.448917 2.094443 1.073635 2.421227 0.000000 11 H 4.704382 2.097374 1.075134 3.047530 1.820341 12 C 2.139179 3.091126 3.756724 3.500362 4.542599 13 C 2.641365 4.371186 4.938939 4.815505 5.734038 14 H 3.068625 2.776442 3.177326 3.164919 3.800838 15 H 3.711630 5.032266 5.395210 5.491502 6.090904 16 H 2.466924 4.998674 5.691070 5.434530 6.563107 11 12 13 14 15 11 H 0.000000 12 C 3.915339 0.000000 13 C 4.926322 1.316849 0.000000 14 H 3.405800 1.076716 2.075706 0.000000 15 H 5.307406 2.093507 1.073718 2.422238 0.000000 16 H 5.647963 2.099066 1.075497 3.048643 1.819873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.672066 0.917930 -0.454736 2 1 0 1.032667 1.940089 -0.545037 3 1 0 0.566991 0.522334 -1.459795 4 6 0 -0.709620 0.941013 0.238144 5 1 0 -0.583207 1.287161 1.262278 6 1 0 -1.351787 1.658311 -0.262444 7 6 0 1.683550 0.113375 0.321218 8 6 0 2.341276 -0.931284 -0.137958 9 1 0 1.852135 0.449559 1.331950 10 1 0 3.055421 -1.462958 0.462052 11 1 0 2.193785 -1.308265 -1.133972 12 6 0 -1.360431 -0.419296 0.247030 13 6 0 -2.590822 -0.671635 -0.148639 14 1 0 -0.735112 -1.220755 0.601937 15 1 0 -3.004164 -1.662239 -0.121756 16 1 0 -3.242848 0.096142 -0.525568 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824848 1.8768839 1.6236151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2632383267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 0.035052 -0.007906 0.005793 Ang= 4.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. 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) = -231.692401985 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 0.001517696 -0.001530451 -0.003912823 2 1 -0.000166967 0.000318669 0.000643224 3 1 -0.000582564 0.000126033 0.000731288 4 6 0.001709013 0.000582783 0.003306616 5 1 -0.000462172 -0.000210829 -0.000784916 6 1 -0.000390521 0.000763969 -0.000165089 7 6 -0.001825883 -0.000082093 0.000453539 8 6 -0.000250882 0.000976683 -0.000039695 9 1 -0.000147982 -0.000295739 -0.001162942 10 1 0.000103299 -0.000333855 0.000779344 11 1 0.000990460 -0.000695544 0.000554276 12 6 -0.000839647 0.001298738 -0.000830424 13 6 0.000871594 0.000025074 -0.000819772 14 1 0.000732024 0.000569636 0.001068739 15 1 -0.000732733 -0.000454869 -0.000100989 16 1 -0.000524734 -0.001058205 0.000279623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003912823 RMS 0.001065484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490057 RMS 0.000663719 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.36D-03 DEPred=-1.53D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5471D+00 Trust test= 8.88D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00174 0.00240 0.00257 0.01268 0.01336 Eigenvalues --- 0.02681 0.02682 0.02699 0.02748 0.03983 Eigenvalues --- 0.04013 0.05326 0.05390 0.09118 0.09658 Eigenvalues --- 0.12754 0.13052 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16117 0.21060 0.21953 Eigenvalues --- 0.22009 0.23244 0.27421 0.28530 0.31627 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37722 Eigenvalues --- 0.53929 0.60016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.68994492D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09367977 RMS(Int)= 0.00379629 Iteration 2 RMS(Cart)= 0.00510209 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00002829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R2 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R3 2.92125 0.00249 0.00077 0.00763 0.00840 2.92965 R4 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R5 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R6 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R7 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R8 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R9 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R10 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R11 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 R12 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R13 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R14 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 R15 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 A1 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A2 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A3 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A4 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A5 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A6 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A7 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A8 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A9 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A10 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A11 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A12 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A13 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A14 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A15 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A16 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A17 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A18 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 A19 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A20 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A21 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 A22 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A23 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A24 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 D1 -1.15489 -0.00002 -0.01265 -0.01389 -0.02653 -1.18142 D2 0.88012 0.00029 -0.01452 -0.00688 -0.02140 0.85872 D3 3.01577 -0.00024 -0.01085 -0.01815 -0.02900 2.98677 D4 3.08749 -0.00020 -0.01118 -0.01871 -0.02989 3.05760 D5 -1.16069 0.00011 -0.01305 -0.01170 -0.02475 -1.18544 D6 0.97496 -0.00042 -0.00939 -0.02297 -0.03235 0.94261 D7 0.94406 0.00002 -0.01411 -0.01181 -0.02592 0.91814 D8 2.97907 0.00033 -0.01598 -0.00480 -0.02079 2.95829 D9 -1.16846 -0.00021 -0.01232 -0.01607 -0.02839 -1.19685 D10 -2.06261 -0.00034 -0.08142 -0.01585 -0.09726 -2.15987 D11 1.08308 -0.00047 -0.07300 -0.03700 -0.11003 0.97305 D12 -0.01246 0.00021 -0.08263 -0.00356 -0.08616 -0.09862 D13 3.13323 0.00008 -0.07421 -0.02470 -0.09893 3.03431 D14 2.12306 -0.00014 -0.08048 -0.01250 -0.09296 2.03010 D15 -1.01444 -0.00027 -0.07206 -0.03364 -0.10572 -1.12015 D16 -2.25940 0.00016 0.06125 0.09393 0.15515 -2.10425 D17 0.87123 0.00029 0.05532 0.11415 0.16948 1.04071 D18 1.91663 0.00038 0.06208 0.09448 0.15654 2.07318 D19 -1.23592 0.00051 0.05616 0.11470 0.17087 -1.06505 D20 -0.13076 0.00012 0.06377 0.08558 0.14935 0.01858 D21 2.99987 0.00025 0.05785 0.10580 0.16367 -3.11964 D22 3.13620 -0.00005 0.00953 -0.01508 -0.00552 3.13069 D23 -0.01097 0.00043 0.00761 0.00938 0.01701 0.00604 D24 -0.00967 0.00009 0.00077 0.00704 0.00778 -0.00189 D25 3.12635 0.00056 -0.00115 0.03149 0.03031 -3.12653 D26 3.14029 0.00016 -0.00610 0.01782 0.01169 -3.13121 D27 0.00708 -0.00029 -0.00348 -0.00624 -0.00974 -0.00266 D28 0.01015 0.00001 0.00008 -0.00338 -0.00328 0.00687 D29 -3.12305 -0.00044 0.00270 -0.02744 -0.02471 3.13542 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.367446 0.001800 NO RMS Displacement 0.093558 0.001200 NO Predicted change in Energy=-2.699252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961294 0.158896 0.212335 2 1 0 -2.410597 -0.774910 0.292935 3 1 0 -2.582931 0.690518 -0.653332 4 6 0 -2.691891 0.998275 1.487601 5 1 0 -3.150109 0.497767 2.337914 6 1 0 -1.624016 1.037701 1.672736 7 6 0 -4.428302 -0.147911 0.040821 8 6 0 -5.178640 0.269299 -0.956811 9 1 0 -4.860649 -0.766063 0.810357 10 1 0 -6.217832 0.010489 -1.031733 11 1 0 -4.781920 0.875595 -1.750441 12 6 0 -3.242748 2.396584 1.366244 13 6 0 -2.523973 3.495508 1.450913 14 1 0 -4.303656 2.461037 1.202086 15 1 0 -2.967617 4.469496 1.366605 16 1 0 -1.462631 3.472088 1.619870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087087 0.000000 3 H 1.084048 1.752883 0.000000 4 C 1.550303 2.156511 2.165683 0.000000 5 H 2.160688 2.519628 3.050639 1.087890 0.000000 6 H 2.166422 2.410004 2.539813 1.084521 1.750129 7 C 1.508529 2.127868 2.142477 2.534174 2.706901 8 C 2.509126 3.211588 2.647118 3.562370 3.875867 9 H 2.195616 2.504108 3.074413 2.876641 2.618519 10 H 3.489237 4.106901 3.717276 4.444663 4.582891 11 H 2.771430 3.538746 2.464438 3.855929 4.418167 12 C 2.533371 3.450050 2.724832 1.507792 2.135000 13 C 3.585847 4.426086 3.507035 2.503141 3.188301 14 H 2.842779 3.857665 3.088399 2.195217 2.544642 15 H 4.462471 5.382084 4.302185 3.484256 4.092844 16 H 3.899280 4.549329 3.762931 2.765560 3.494246 6 7 8 9 10 6 H 0.000000 7 C 3.454395 0.000000 8 C 4.487796 1.316184 0.000000 9 H 3.804347 1.077600 2.072673 0.000000 10 H 5.428855 2.092339 1.073553 2.416253 0.000000 11 H 4.660126 2.093138 1.074630 3.042848 1.823950 12 C 2.135602 3.104309 3.697242 3.595684 4.504982 13 C 2.626775 4.346186 4.822117 4.902178 5.652741 14 H 3.070483 2.858441 3.198461 3.298161 3.828734 15 H 3.698134 5.021130 5.284746 5.595003 6.016533 16 H 2.440304 4.938926 5.541287 5.492155 6.451791 11 12 13 14 15 11 H 0.000000 12 C 3.794230 0.000000 13 C 4.712848 1.315843 0.000000 14 H 3.385229 1.075466 2.073479 0.000000 15 H 5.091541 2.091091 1.073583 2.417845 0.000000 16 H 5.396151 2.095198 1.074961 3.044370 1.823169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657894 0.913338 -0.484815 2 1 0 1.004409 1.934238 -0.624279 3 1 0 0.509915 0.478887 -1.466912 4 6 0 -0.697189 0.954245 0.267192 5 1 0 -0.523452 1.311400 1.279991 6 1 0 -1.355933 1.666141 -0.218037 7 6 0 1.702283 0.139138 0.280382 8 6 0 2.271285 -0.974996 -0.128619 9 1 0 1.986004 0.565325 1.228585 10 1 0 3.017924 -1.478312 0.455949 11 1 0 2.025773 -1.423985 -1.073586 12 6 0 -1.354307 -0.401998 0.314499 13 6 0 -2.541362 -0.677658 -0.181841 14 1 0 -0.783233 -1.173834 0.799029 15 1 0 -2.968844 -1.660085 -0.113460 16 1 0 -3.144194 0.067806 -0.668069 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254176 1.9285765 1.6586717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6819652218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011827 -0.003379 0.002956 Ang= 1.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722958. 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) = -231.692602748 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 0.000464341 -0.000644486 -0.001163673 2 1 -0.000386050 0.000011898 -0.000014724 3 1 -0.000292439 0.000188361 0.000311030 4 6 0.000984642 0.000282378 0.001061245 5 1 0.000034687 0.000230058 -0.000431130 6 1 0.000026129 0.000358157 -0.000228108 7 6 -0.000065975 -0.001455677 -0.000211233 8 6 -0.000063104 -0.000394069 -0.001074805 9 1 -0.000149443 0.000726923 0.000183706 10 1 -0.000056177 0.000299617 0.000449823 11 1 0.000122017 0.000315432 0.000415750 12 6 -0.001306262 -0.000325586 0.001543996 13 6 0.000504893 0.000670965 0.000635198 14 1 0.000300754 0.000183665 -0.000627703 15 1 -0.000053254 -0.000124751 -0.000645659 16 1 -0.000064758 -0.000322885 -0.000203716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543996 RMS 0.000577466 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 0.001497857 RMS 0.000332425 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.01D-04 DEPred=-2.70D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.4000D+00 1.4178D+00 Trust test= 7.44D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00244 0.00263 0.01265 0.01534 Eigenvalues --- 0.02670 0.02682 0.02699 0.03168 0.04000 Eigenvalues --- 0.04071 0.05294 0.05351 0.09063 0.09611 Eigenvalues --- 0.12706 0.13013 0.14949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16036 0.20666 0.21970 Eigenvalues --- 0.21985 0.23187 0.27374 0.28516 0.30883 Eigenvalues --- 0.36859 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37250 0.37604 Eigenvalues --- 0.53932 0.59810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74485950D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75840 0.28811 -0.04650 Iteration 1 RMS(Cart)= 0.01520187 RMS(Int)= 0.00011109 Iteration 2 RMS(Cart)= 0.00014090 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R2 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R3 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R4 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R5 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R6 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R7 2.84931 0.00024 -0.00051 0.00191 0.00140 2.85072 R8 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R9 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R10 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R11 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 R12 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R13 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R14 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 R15 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 A1 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A2 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A3 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A4 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A5 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A6 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A7 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A8 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A9 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A10 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A11 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A12 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A13 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A14 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A15 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A16 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A17 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A18 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 A19 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A20 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A21 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 A22 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A23 2.13087 -0.00031 0.00132 -0.00336 -0.00205 2.12881 A24 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 D1 -1.18142 0.00003 0.00436 0.00940 0.01376 -1.16767 D2 0.85872 0.00023 0.00281 0.01428 0.01709 0.87581 D3 2.98677 0.00014 0.00524 0.00984 0.01508 3.00185 D4 3.05760 -0.00016 0.00540 0.00545 0.01085 3.06845 D5 -1.18544 0.00004 0.00386 0.01033 0.01419 -1.17126 D6 0.94261 -0.00005 0.00629 0.00589 0.01218 0.95478 D7 0.91814 0.00001 0.00397 0.01117 0.01514 0.93328 D8 2.95829 0.00022 0.00242 0.01605 0.01847 2.97676 D9 -1.19685 0.00012 0.00486 0.01161 0.01646 -1.18039 D10 -2.15987 -0.00012 0.01026 -0.01021 0.00005 -2.15982 D11 0.97305 0.00033 0.01472 0.00699 0.02172 0.99477 D12 -0.09862 -0.00007 0.00739 -0.00381 0.00357 -0.09505 D13 3.03431 0.00038 0.01184 0.01339 0.02524 3.05954 D14 2.03010 -0.00028 0.00938 -0.01040 -0.00103 2.02907 D15 -1.12015 0.00018 0.01383 0.00680 0.02063 -1.09952 D16 -2.10425 0.00014 -0.02753 0.03824 0.01073 -2.09352 D17 1.04071 -0.00041 -0.03195 0.01441 -0.01755 1.02316 D18 2.07318 0.00028 -0.02773 0.04056 0.01284 2.08601 D19 -1.06505 -0.00026 -0.03215 0.01673 -0.01544 -1.08049 D20 0.01858 0.00021 -0.02572 0.03533 0.00962 0.02821 D21 -3.11964 -0.00034 -0.03014 0.01150 -0.01865 -3.13829 D22 3.13069 0.00066 0.00288 0.01819 0.02107 -3.13143 D23 0.00604 -0.00015 -0.00287 0.00498 0.00210 0.00814 D24 -0.00189 0.00019 -0.00175 0.00027 -0.00148 -0.00336 D25 -3.12653 -0.00062 -0.00751 -0.01294 -0.02044 3.13621 D26 -3.13121 -0.00083 -0.00382 -0.02430 -0.02810 3.12388 D27 -0.00266 -0.00012 0.00179 -0.01372 -0.01192 -0.01457 D28 0.00687 -0.00026 0.00081 0.00055 0.00134 0.00821 D29 3.13542 0.00046 0.00641 0.01113 0.01752 -3.13024 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.056564 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-6.944545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957265 0.154104 0.213643 2 1 0 -2.410099 -0.781491 0.293514 3 1 0 -2.578585 0.687906 -0.650073 4 6 0 -2.685534 0.993095 1.491267 5 1 0 -3.134138 0.485771 2.341942 6 1 0 -1.616684 1.043567 1.667649 7 6 0 -4.426603 -0.145852 0.040695 8 6 0 -5.171772 0.277584 -0.958209 9 1 0 -4.869071 -0.745189 0.818808 10 1 0 -6.216533 0.040422 -1.025553 11 1 0 -4.767280 0.881206 -1.749805 12 6 0 -3.250730 2.387080 1.377115 13 6 0 -2.536502 3.490076 1.448271 14 1 0 -4.310266 2.444866 1.203930 15 1 0 -2.983671 4.460516 1.345007 16 1 0 -1.474073 3.470708 1.609899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086788 0.000000 3 H 1.083674 1.754387 0.000000 4 C 1.552439 2.158617 2.165621 0.000000 5 H 2.161237 2.515202 3.049861 1.087323 0.000000 6 H 2.168510 2.418386 2.534479 1.084481 1.751706 7 C 1.509582 2.129376 2.141841 2.536272 2.713882 8 C 2.508490 3.211742 2.643469 3.562761 3.884108 9 H 2.197715 2.514715 3.075337 2.870830 2.616332 10 H 3.488747 4.111498 3.714147 4.439585 4.586886 11 H 2.767663 3.534970 2.457063 3.853664 4.423337 12 C 2.534950 3.452636 2.729188 1.508533 2.135289 13 C 3.581908 4.426706 3.500997 2.501795 3.190872 14 H 2.838815 3.853423 3.085929 2.197716 2.552724 15 H 4.452625 5.377105 4.286844 3.483287 4.100624 16 H 3.892205 4.548650 3.751188 2.760486 3.493072 6 7 8 9 10 6 H 0.000000 7 C 3.457939 0.000000 8 C 4.485589 1.316200 0.000000 9 H 3.807650 1.077239 2.072554 0.000000 10 H 5.423859 2.091753 1.073456 2.415473 0.000000 11 H 4.650979 2.092079 1.074522 3.041922 1.825319 12 C 2.135309 3.095875 3.687020 3.569572 4.480581 13 C 2.622899 4.332866 4.801656 4.875918 5.618056 14 H 3.071491 2.842265 3.180275 3.261447 3.792862 15 H 3.694360 5.000191 5.252572 5.561563 5.967259 16 H 2.432013 4.925378 5.519439 5.470432 6.418988 11 12 13 14 15 11 H 0.000000 12 C 3.787507 0.000000 13 C 4.691510 1.315973 0.000000 14 H 3.373195 1.075150 2.073259 0.000000 15 H 5.056736 2.090811 1.073489 2.417147 0.000000 16 H 5.370135 2.094028 1.074828 3.043214 1.824494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658650 0.918990 -0.484545 2 1 0 1.008353 1.938944 -0.620596 3 1 0 0.510451 0.484709 -1.466271 4 6 0 -0.700202 0.961094 0.264998 5 1 0 -0.529129 1.328352 1.274020 6 1 0 -1.362287 1.662969 -0.230092 7 6 0 1.698722 0.137952 0.281658 8 6 0 2.262816 -0.977011 -0.131909 9 1 0 1.967617 0.547086 1.241214 10 1 0 2.992112 -1.496253 0.460393 11 1 0 2.016654 -1.417825 -1.080425 12 6 0 -1.349923 -0.399057 0.324380 13 6 0 -2.529696 -0.685347 -0.183517 14 1 0 -0.771075 -1.168730 0.802382 15 1 0 -2.943238 -1.674512 -0.129548 16 1 0 -3.131665 0.055534 -0.677465 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605442 1.9414714 1.6660453 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7723559877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 0.000300 -0.000277 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722985. 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) = -231.692651965 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 -0.000081461 -0.000321801 -0.000529336 2 1 -0.000078128 0.000051413 -0.000015157 3 1 -0.000049842 -0.000002204 0.000005654 4 6 -0.000214652 0.000165002 0.001023896 5 1 0.000178399 -0.000104783 -0.000049353 6 1 -0.000085092 0.000056918 -0.000097224 7 6 0.000196917 0.000272789 0.000539962 8 6 -0.000206654 0.000376984 -0.000195063 9 1 0.000101921 -0.000164450 -0.000052061 10 1 0.000041296 -0.000159374 -0.000114556 11 1 0.000017073 -0.000164193 -0.000067510 12 6 -0.000101458 -0.000385808 -0.000902331 13 6 0.000282673 0.000359322 -0.000163892 14 1 0.000036820 -0.000012888 0.000263050 15 1 -0.000004618 0.000027222 0.000218291 16 1 -0.000033194 0.000005853 0.000135630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023896 RMS 0.000276752 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 0.000472061 RMS 0.000133907 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 4 5 6 DE= -4.92D-05 DEPred=-6.94D-05 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 2.4000D+00 2.5199D-01 Trust test= 7.09D-01 RLast= 8.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00244 0.00263 0.01265 0.01727 Eigenvalues --- 0.02645 0.02681 0.02703 0.03676 0.03960 Eigenvalues --- 0.04523 0.05227 0.05356 0.09068 0.09576 Eigenvalues --- 0.12602 0.12953 0.14474 0.15994 0.15999 Eigenvalues --- 0.16000 0.16004 0.16028 0.20229 0.21965 Eigenvalues --- 0.22012 0.23115 0.27419 0.28536 0.29507 Eigenvalues --- 0.36682 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37269 0.37564 Eigenvalues --- 0.53928 0.60375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.85415657D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77500 0.22125 -0.06470 0.06846 Iteration 1 RMS(Cart)= 0.01419558 RMS(Int)= 0.00007050 Iteration 2 RMS(Cart)= 0.00010376 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R2 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R3 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R4 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R5 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R6 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R7 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R8 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R9 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R10 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R11 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 R12 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R13 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R14 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 R15 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 A1 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A2 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A3 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A4 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A5 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A6 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A7 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A8 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A9 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A10 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A11 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A12 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A13 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A14 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A15 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A16 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A17 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A18 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 A19 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A20 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A21 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 A22 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A23 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A24 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 D1 -1.16767 0.00008 0.00003 0.00267 0.00270 -1.16497 D2 0.87581 0.00005 -0.00029 0.00299 0.00270 0.87852 D3 3.00185 -0.00008 -0.00069 0.00106 0.00037 3.00222 D4 3.06845 0.00005 0.00035 0.00170 0.00205 3.07050 D5 -1.17126 0.00003 0.00003 0.00203 0.00206 -1.16920 D6 0.95478 -0.00011 -0.00037 0.00010 -0.00027 0.95451 D7 0.93328 0.00004 0.00007 0.00201 0.00207 0.93536 D8 2.97676 0.00002 -0.00025 0.00233 0.00208 2.97884 D9 -1.18039 -0.00012 -0.00065 0.00040 -0.00025 -1.18064 D10 -2.15982 0.00013 0.01984 -0.00052 0.01932 -2.14050 D11 0.99477 -0.00006 0.01300 -0.00064 0.01235 1.00712 D12 -0.09505 0.00010 0.01930 -0.00079 0.01851 -0.07655 D13 3.05954 -0.00008 0.01245 -0.00092 0.01154 3.07108 D14 2.02907 0.00015 0.01984 -0.00074 0.01910 2.04817 D15 -1.09952 -0.00003 0.01300 -0.00087 0.01213 -1.08739 D16 -2.09352 -0.00009 -0.01765 -0.00171 -0.01937 -2.11289 D17 1.02316 0.00014 -0.00993 -0.00035 -0.01028 1.01288 D18 2.08601 -0.00012 -0.01833 -0.00268 -0.02101 2.06500 D19 -1.08049 0.00011 -0.01061 -0.00132 -0.01193 -1.09241 D20 0.02821 -0.00019 -0.01799 -0.00318 -0.02117 0.00704 D21 -3.13829 0.00004 -0.01026 -0.00182 -0.01208 3.13281 D22 -3.13143 -0.00027 -0.00700 -0.00021 -0.00721 -3.13865 D23 0.00814 0.00006 -0.00236 0.00032 -0.00204 0.00610 D24 -0.00336 -0.00008 0.00012 -0.00008 0.00003 -0.00333 D25 3.13621 0.00024 0.00476 0.00044 0.00520 3.14142 D26 3.12388 0.00031 0.00774 0.00027 0.00801 3.13189 D27 -0.01457 0.00000 0.00355 -0.00059 0.00295 -0.01162 D28 0.00821 0.00007 -0.00031 -0.00114 -0.00144 0.00676 D29 -3.13024 -0.00024 -0.00450 -0.00201 -0.00650 -3.13675 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.052590 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.396963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961692 0.156301 0.210655 2 1 0 -2.416577 -0.780475 0.288977 3 1 0 -2.585994 0.688188 -0.655497 4 6 0 -2.682823 0.996448 1.486805 5 1 0 -3.126562 0.490206 2.340482 6 1 0 -1.613058 1.046665 1.656887 7 6 0 -4.431999 -0.141656 0.043598 8 6 0 -5.175469 0.265267 -0.963936 9 1 0 -4.874967 -0.729774 0.829925 10 1 0 -6.219650 0.025332 -1.030338 11 1 0 -4.768824 0.853377 -1.765968 12 6 0 -3.245972 2.391475 1.373063 13 6 0 -2.531767 3.493892 1.460680 14 1 0 -4.304389 2.451158 1.194295 15 1 0 -2.977781 4.465566 1.364263 16 1 0 -1.471281 3.472403 1.634208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086662 0.000000 3 H 1.083638 1.754338 0.000000 4 C 1.553118 2.159429 2.166531 0.000000 5 H 2.162138 2.515429 3.050787 1.087176 0.000000 6 H 2.168674 2.419765 2.534212 1.084364 1.751469 7 C 1.509467 2.128433 2.141287 2.537272 2.716449 8 C 2.508455 3.205442 2.641851 3.571281 3.894586 9 H 2.197555 2.517713 3.075141 2.866502 2.612863 10 H 3.488768 4.105275 3.712592 4.448395 4.598448 11 H 2.767432 3.524959 2.454624 3.866834 4.437550 12 C 2.535352 3.453173 2.729800 1.508700 2.136582 13 C 3.589834 4.433550 3.514701 2.502144 3.185900 14 H 2.834916 3.850569 3.079395 2.198004 2.558584 15 H 4.461035 5.384435 4.301339 3.483791 4.096173 16 H 3.904403 4.559627 3.773220 2.760420 3.483143 6 7 8 9 10 6 H 0.000000 7 C 3.458502 0.000000 8 C 4.491110 1.316609 0.000000 9 H 3.805214 1.077225 2.073246 0.000000 10 H 5.430008 2.092108 1.073448 2.416388 0.000000 11 H 4.659631 2.092384 1.074471 3.042416 1.825296 12 C 2.134356 3.096916 3.702065 3.562417 4.496412 13 C 2.621343 4.340071 4.826173 4.871118 5.642389 14 H 3.070806 2.839555 3.192939 3.252176 3.808129 15 H 3.692829 5.008533 5.281369 5.556653 5.996624 16 H 2.429984 4.935314 5.545907 5.467197 6.444308 11 12 13 14 15 11 H 0.000000 12 C 3.812917 0.000000 13 C 4.731596 1.316468 0.000000 14 H 3.395844 1.075066 2.073751 0.000000 15 H 5.104321 2.091378 1.073488 2.417978 0.000000 16 H 5.412420 2.094310 1.074805 3.043512 1.824496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660131 0.916549 -0.481272 2 1 0 1.011111 1.936370 -0.613980 3 1 0 0.517436 0.483461 -1.464300 4 6 0 -0.703110 0.957744 0.261730 5 1 0 -0.538103 1.325727 1.271340 6 1 0 -1.362985 1.658635 -0.237429 7 6 0 1.696874 0.134878 0.288562 8 6 0 2.278013 -0.968604 -0.133415 9 1 0 1.952641 0.536438 1.254868 10 1 0 3.008777 -1.485878 0.458786 11 1 0 2.048316 -1.398607 -1.090924 12 6 0 -1.352892 -0.402789 0.315656 13 6 0 -2.539479 -0.683180 -0.180813 14 1 0 -0.772506 -1.175553 0.786565 15 1 0 -2.956458 -1.670821 -0.125403 16 1 0 -3.145453 0.062644 -0.662213 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142154 1.9282355 1.6583026 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6359197416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001202 0.000505 -0.000613 Ang= -0.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660800 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -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 -0.000160175 -0.000043279 -0.000089505 2 1 0.000043939 -0.000010579 0.000050510 3 1 0.000034725 0.000020452 0.000029115 4 6 0.000018597 0.000176032 0.000050828 5 1 -0.000031463 -0.000024699 -0.000032682 6 1 0.000009903 -0.000052843 -0.000012918 7 6 -0.000002977 0.000156424 -0.000122429 8 6 0.000078060 -0.000067612 0.000157127 9 1 0.000001306 -0.000022293 0.000005802 10 1 0.000001881 -0.000012169 -0.000016272 11 1 -0.000005484 0.000004489 0.000011579 12 6 0.000134444 0.000070941 0.000014843 13 6 -0.000123027 -0.000188115 0.000006429 14 1 -0.000004522 -0.000004860 -0.000024791 15 1 -0.000000001 -0.000006909 0.000011305 16 1 0.000004794 0.000005020 -0.000038940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188115 RMS 0.000069895 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 0.000224669 RMS 0.000045247 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -8.83D-06 DEPred=-9.40D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7535D-01 Trust test= 9.40D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00244 0.00262 0.01266 0.01725 Eigenvalues --- 0.02677 0.02695 0.02700 0.03678 0.04003 Eigenvalues --- 0.04649 0.05224 0.05359 0.09054 0.09505 Eigenvalues --- 0.12726 0.13004 0.14768 0.15969 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.20511 0.21836 Eigenvalues --- 0.22008 0.22930 0.27334 0.28538 0.30018 Eigenvalues --- 0.36697 0.37219 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37243 0.37277 0.37603 Eigenvalues --- 0.53944 0.61630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66220449D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80359 0.14882 0.05455 -0.01390 0.00694 Iteration 1 RMS(Cart)= 0.00224944 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R2 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R3 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R4 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R5 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R6 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R7 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R8 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R9 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R10 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R11 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 R12 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R13 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R14 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R15 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 A1 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A2 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A3 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A4 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A5 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A6 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A7 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A8 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A9 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A10 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A11 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A12 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A13 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A14 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A15 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A16 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A17 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A18 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 A19 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A20 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A21 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 A22 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A23 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A24 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 D1 -1.16497 -0.00001 -0.00106 0.00053 -0.00053 -1.16550 D2 0.87852 -0.00002 -0.00114 0.00054 -0.00060 0.87792 D3 3.00222 0.00000 -0.00073 0.00050 -0.00023 3.00199 D4 3.07050 0.00001 -0.00086 0.00050 -0.00036 3.07015 D5 -1.16920 0.00000 -0.00093 0.00052 -0.00042 -1.16962 D6 0.95451 0.00003 -0.00052 0.00047 -0.00005 0.95446 D7 0.93536 -0.00001 -0.00097 0.00034 -0.00063 0.93473 D8 2.97884 -0.00002 -0.00104 0.00035 -0.00069 2.97815 D9 -1.18064 0.00001 -0.00063 0.00031 -0.00032 -1.18096 D10 -2.14050 -0.00003 -0.00250 0.00003 -0.00247 -2.14297 D11 1.00712 -0.00004 -0.00246 -0.00066 -0.00311 1.00401 D12 -0.07655 0.00003 -0.00240 0.00047 -0.00193 -0.07848 D13 3.07108 0.00001 -0.00236 -0.00022 -0.00258 3.06850 D14 2.04817 0.00000 -0.00240 0.00035 -0.00205 2.04612 D15 -1.08739 -0.00001 -0.00235 -0.00034 -0.00270 -1.09009 D16 -2.11289 0.00001 0.00289 0.00028 0.00317 -2.10972 D17 1.01288 0.00000 0.00269 -0.00012 0.00257 1.01545 D18 2.06500 0.00004 0.00310 0.00061 0.00371 2.06871 D19 -1.09241 0.00003 0.00291 0.00021 0.00311 -1.08930 D20 0.00704 -0.00001 0.00319 -0.00002 0.00317 0.01021 D21 3.13281 -0.00002 0.00300 -0.00043 0.00257 3.13538 D22 -3.13865 -0.00002 0.00014 -0.00083 -0.00069 -3.13933 D23 0.00610 -0.00002 0.00024 -0.00068 -0.00044 0.00566 D24 -0.00333 -0.00001 0.00010 -0.00012 -0.00002 -0.00335 D25 3.14142 0.00000 0.00019 0.00004 0.00023 -3.14154 D26 3.13189 0.00001 -0.00001 -0.00011 -0.00011 3.13178 D27 -0.01162 0.00003 0.00000 0.00057 0.00058 -0.01104 D28 0.00676 0.00001 0.00020 0.00031 0.00051 0.00727 D29 -3.13675 0.00004 0.00021 0.00099 0.00120 -3.13555 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008993 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-4.285010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961282 0.156388 0.211111 2 1 0 -2.415879 -0.780238 0.289796 3 1 0 -2.584874 0.688776 -0.654419 4 6 0 -2.683413 0.996135 1.487773 5 1 0 -3.128203 0.489510 2.340676 6 1 0 -1.613772 1.045913 1.658805 7 6 0 -4.431279 -0.141742 0.043273 8 6 0 -5.175025 0.267059 -0.963102 9 1 0 -4.873751 -0.732443 0.827972 10 1 0 -6.218955 0.026233 -1.030296 11 1 0 -4.768882 0.857565 -1.763611 12 6 0 -3.246537 2.390899 1.373682 13 6 0 -2.532174 3.493209 1.458602 14 1 0 -4.305227 2.450429 1.196456 15 1 0 -2.978302 4.464801 1.361931 16 1 0 -1.471251 3.471878 1.629449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086703 0.000000 3 H 1.083634 1.754453 0.000000 4 C 1.553142 2.159219 2.166372 0.000000 5 H 2.161915 2.515109 3.050493 1.087176 0.000000 6 H 2.168607 2.419171 2.534087 1.084372 1.751580 7 C 1.509286 2.128448 2.141436 2.537002 2.715611 8 C 2.508324 3.206162 2.642350 3.570220 3.892803 9 H 2.197288 2.516557 3.075111 2.867211 2.613117 10 H 3.488620 4.105659 3.713057 4.447633 4.596828 11 H 2.767417 3.526401 2.455338 3.865214 4.435365 12 C 2.534952 3.452668 2.729142 1.508474 2.136437 13 C 3.588140 4.431928 3.511764 2.501821 3.186772 14 H 2.835440 3.850829 3.080385 2.197753 2.557309 15 H 4.459495 5.382957 4.298699 3.483452 4.096749 16 H 3.901839 4.557136 3.768537 2.760202 3.485090 6 7 8 9 10 6 H 0.000000 7 C 3.458152 0.000000 8 C 4.490383 1.316461 0.000000 9 H 3.805299 1.077247 2.073093 0.000000 10 H 5.429431 2.092022 1.073453 2.416262 0.000000 11 H 4.658661 2.092229 1.074460 3.042272 1.825261 12 C 2.134527 3.096429 3.700044 3.563831 4.495111 13 C 2.621603 4.338506 4.822589 4.872044 5.639760 14 H 3.070889 2.839907 3.191763 3.254178 3.807559 15 H 3.693084 5.007019 5.277538 5.557803 5.993786 16 H 2.430325 4.933150 5.541672 5.467695 6.441072 11 12 13 14 15 11 H 0.000000 12 C 3.809364 0.000000 13 C 4.725690 1.316288 0.000000 14 H 3.393257 1.075071 2.073602 0.000000 15 H 5.097778 2.091209 1.073483 2.417810 0.000000 16 H 5.405725 2.094175 1.074802 3.043396 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659690 0.916514 -0.481931 2 1 0 1.010322 1.936415 -0.615288 3 1 0 0.515758 0.483097 -1.464630 4 6 0 -0.702876 0.958171 0.262333 5 1 0 -0.536471 1.326148 1.271716 6 1 0 -1.362860 1.659353 -0.236293 7 6 0 1.696837 0.135297 0.287464 8 6 0 2.276028 -0.969595 -0.133035 9 1 0 1.955198 0.539011 1.252205 10 1 0 3.007738 -1.486049 0.458724 11 1 0 2.043924 -1.401660 -1.089022 12 6 0 -1.352444 -0.402183 0.317031 13 6 0 -2.537829 -0.683556 -0.181271 14 1 0 -0.772563 -1.174215 0.789770 15 1 0 -2.954657 -1.671221 -0.125247 16 1 0 -3.142830 0.061234 -0.665483 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080433 1.9301992 1.6595864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6660765589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_syn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 -0.000082 0.000049 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661198 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000034269 -0.000018081 -0.000033700 2 1 0.000004765 -0.000000634 0.000003195 3 1 0.000007601 0.000002394 0.000008216 4 6 0.000010649 0.000043564 0.000040222 5 1 -0.000001074 -0.000003478 -0.000006188 6 1 -0.000004714 -0.000012731 -0.000003324 7 6 0.000034351 -0.000021097 -0.000012336 8 6 -0.000018074 -0.000008047 -0.000006814 9 1 -0.000003363 0.000003730 0.000009438 10 1 -0.000000651 0.000009605 0.000002551 11 1 -0.000001392 0.000004956 -0.000003340 12 6 0.000000455 -0.000028626 -0.000006635 13 6 0.000008210 0.000022755 -0.000022779 14 1 -0.000005662 -0.000000858 0.000013173 15 1 0.000003271 0.000002225 0.000002084 16 1 -0.000000102 0.000004324 0.000016238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043564 RMS 0.000015559 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 0.000043619 RMS 0.000009141 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.98D-07 DEPred=-4.29D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00242 0.00260 0.01337 0.01740 Eigenvalues --- 0.02667 0.02696 0.03033 0.03684 0.03978 Eigenvalues --- 0.04649 0.05234 0.05360 0.08822 0.09099 Eigenvalues --- 0.12675 0.12978 0.14680 0.15962 0.15999 Eigenvalues --- 0.16001 0.16010 0.16031 0.20311 0.21596 Eigenvalues --- 0.22007 0.22850 0.26985 0.28538 0.31573 Eigenvalues --- 0.36684 0.37188 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37246 0.37288 0.37624 Eigenvalues --- 0.53981 0.64802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.47930429D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86988 0.10226 0.02273 0.00887 -0.00374 Iteration 1 RMS(Cart)= 0.00049253 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R2 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R3 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R4 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R5 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R6 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R7 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R8 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R9 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R10 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R12 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R13 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A2 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A3 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A4 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A5 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A6 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A7 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A8 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A9 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A10 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A11 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A12 1.91529 0.00001 -0.00004 0.00016 0.00012 1.91541 A13 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A14 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A15 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A16 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A17 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A18 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 A19 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A20 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A21 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 A22 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A23 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A24 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 D1 -1.16550 0.00000 -0.00018 -0.00037 -0.00055 -1.16605 D2 0.87792 -0.00001 -0.00017 -0.00046 -0.00063 0.87729 D3 3.00199 0.00000 -0.00017 -0.00038 -0.00055 3.00145 D4 3.07015 0.00001 -0.00018 -0.00028 -0.00046 3.06969 D5 -1.16962 0.00000 -0.00017 -0.00036 -0.00053 -1.17015 D6 0.95446 0.00000 -0.00017 -0.00028 -0.00045 0.95401 D7 0.93473 0.00000 -0.00015 -0.00044 -0.00059 0.93414 D8 2.97815 -0.00001 -0.00014 -0.00053 -0.00067 2.97748 D9 -1.18096 0.00000 -0.00014 -0.00045 -0.00059 -1.18155 D10 -2.14297 -0.00001 -0.00058 -0.00010 -0.00068 -2.14365 D11 1.00401 0.00000 -0.00046 0.00033 -0.00013 1.00388 D12 -0.07848 0.00000 -0.00060 0.00002 -0.00058 -0.07906 D13 3.06850 0.00001 -0.00049 0.00046 -0.00003 3.06847 D14 2.04612 0.00000 -0.00061 0.00003 -0.00057 2.04554 D15 -1.09009 0.00000 -0.00049 0.00047 -0.00002 -1.09011 D16 -2.10972 0.00000 0.00065 0.00015 0.00080 -2.10892 D17 1.01545 0.00000 0.00068 0.00031 0.00099 1.01644 D18 2.06871 0.00000 0.00062 0.00026 0.00088 2.06959 D19 -1.08930 0.00001 0.00064 0.00042 0.00107 -1.08823 D20 0.01021 0.00000 0.00069 0.00007 0.00075 0.01096 D21 3.13538 0.00000 0.00071 0.00023 0.00094 3.13632 D22 -3.13933 0.00001 0.00016 0.00038 0.00054 -3.13880 D23 0.00566 0.00000 0.00017 0.00007 0.00023 0.00589 D24 -0.00335 0.00000 0.00004 -0.00007 -0.00003 -0.00338 D25 -3.14154 -0.00001 0.00004 -0.00038 -0.00034 3.14131 D26 3.13178 0.00000 -0.00002 0.00017 0.00015 3.13192 D27 -0.01104 -0.00001 -0.00013 -0.00018 -0.00032 -0.01136 D28 0.00727 0.00000 -0.00005 0.00000 -0.00005 0.00722 D29 -3.13555 -0.00002 -0.00016 -0.00035 -0.00051 -3.13606 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001445 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-3.610518D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5531 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5093 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0872 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5085 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0772 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0745 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8754 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4634 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.064 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.1939 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.2758 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.8673 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.6453 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.3261 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.775 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.5309 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.7234 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.738 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.0243 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.3003 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6747 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8438 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.7797 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3762 -DE/DX = 0.0 ! ! A19 A(4,12,13) 124.5298 -DE/DX = 0.0 ! ! A20 A(4,12,14) 115.5492 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9143 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7758 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9606 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2635 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -66.7783 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 50.301 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 172.0016 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 175.9065 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -67.0142 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 54.6864 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 53.556 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 170.6354 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -67.664 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -122.7829 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 57.5257 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -4.4965 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 175.8121 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 117.2339 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -62.4575 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) -120.8781 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) 58.1812 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 118.5284 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -62.4122 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 0.5848 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) 179.6441 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.8706 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.3243 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1917 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 180.0032 -DE/DX = 0.0 ! ! D26 D(4,12,13,15) 179.4375 -DE/DX = 0.0 ! ! D27 D(4,12,13,16) -0.6328 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.4166 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.6537 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961282 0.156388 0.211111 2 1 0 -2.415879 -0.780238 0.289796 3 1 0 -2.584874 0.688776 -0.654419 4 6 0 -2.683413 0.996135 1.487773 5 1 0 -3.128203 0.489510 2.340676 6 1 0 -1.613772 1.045913 1.658805 7 6 0 -4.431279 -0.141742 0.043273 8 6 0 -5.175025 0.267059 -0.963102 9 1 0 -4.873751 -0.732443 0.827972 10 1 0 -6.218955 0.026233 -1.030296 11 1 0 -4.768882 0.857565 -1.763611 12 6 0 -3.246537 2.390899 1.373682 13 6 0 -2.532174 3.493209 1.458602 14 1 0 -4.305227 2.450429 1.196456 15 1 0 -2.978302 4.464801 1.361931 16 1 0 -1.471251 3.471878 1.629449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086703 0.000000 3 H 1.083634 1.754453 0.000000 4 C 1.553142 2.159219 2.166372 0.000000 5 H 2.161915 2.515109 3.050493 1.087176 0.000000 6 H 2.168607 2.419171 2.534087 1.084372 1.751580 7 C 1.509286 2.128448 2.141436 2.537002 2.715611 8 C 2.508324 3.206162 2.642350 3.570220 3.892803 9 H 2.197288 2.516557 3.075111 2.867211 2.613117 10 H 3.488620 4.105659 3.713057 4.447633 4.596828 11 H 2.767417 3.526401 2.455338 3.865214 4.435365 12 C 2.534952 3.452668 2.729142 1.508474 2.136437 13 C 3.588140 4.431928 3.511764 2.501821 3.186772 14 H 2.835440 3.850829 3.080385 2.197753 2.557309 15 H 4.459495 5.382957 4.298699 3.483452 4.096749 16 H 3.901839 4.557136 3.768537 2.760202 3.485090 6 7 8 9 10 6 H 0.000000 7 C 3.458152 0.000000 8 C 4.490383 1.316461 0.000000 9 H 3.805299 1.077247 2.073093 0.000000 10 H 5.429431 2.092022 1.073453 2.416262 0.000000 11 H 4.658661 2.092229 1.074460 3.042272 1.825261 12 C 2.134527 3.096429 3.700044 3.563831 4.495111 13 C 2.621603 4.338506 4.822589 4.872044 5.639760 14 H 3.070889 2.839907 3.191763 3.254178 3.807559 15 H 3.693084 5.007019 5.277538 5.557803 5.993786 16 H 2.430325 4.933150 5.541672 5.467695 6.441072 11 12 13 14 15 11 H 0.000000 12 C 3.809364 0.000000 13 C 4.725690 1.316288 0.000000 14 H 3.393257 1.075071 2.073602 0.000000 15 H 5.097778 2.091209 1.073483 2.417810 0.000000 16 H 5.405725 2.094175 1.074802 3.043396 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659690 0.916514 -0.481931 2 1 0 1.010322 1.936415 -0.615288 3 1 0 0.515758 0.483097 -1.464630 4 6 0 -0.702876 0.958171 0.262333 5 1 0 -0.536471 1.326148 1.271716 6 1 0 -1.362860 1.659353 -0.236293 7 6 0 1.696837 0.135297 0.287464 8 6 0 2.276028 -0.969595 -0.133035 9 1 0 1.955198 0.539011 1.252205 10 1 0 3.007738 -1.486049 0.458724 11 1 0 2.043924 -1.401660 -1.089022 12 6 0 -1.352444 -0.402183 0.317031 13 6 0 -2.537829 -0.683556 -0.181271 14 1 0 -0.772563 -1.174215 0.789770 15 1 0 -2.954657 -1.671221 -0.125247 16 1 0 -3.142830 0.061234 -0.665483 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080433 1.9301992 1.6595864 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04994 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29152 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43556 0.50520 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10369 1.11576 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59663 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01327 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455954 0.386859 0.388738 0.248828 -0.048720 -0.037506 2 H 0.386859 0.503814 -0.021919 -0.044838 -0.000460 -0.002191 3 H 0.388738 -0.021919 0.489429 -0.041343 0.003157 -0.000747 4 C 0.248828 -0.044838 -0.041343 5.462642 0.383749 0.393969 5 H -0.048720 -0.000460 0.003157 0.383749 0.514265 -0.023284 6 H -0.037506 -0.002191 -0.000747 0.393969 -0.023284 0.491677 7 C 0.270173 -0.048694 -0.048867 -0.091484 -0.001454 0.003526 8 C -0.078910 0.001058 0.001851 0.000618 0.000180 -0.000048 9 H -0.040623 -0.000653 0.002209 0.000039 0.001978 -0.000037 10 H 0.002580 -0.000063 0.000054 -0.000071 0.000000 0.000001 11 H -0.001787 0.000055 0.002248 0.000001 0.000006 0.000000 12 C -0.090468 0.004086 -0.000313 0.265666 -0.048376 -0.050619 13 C 0.000544 -0.000026 0.000861 -0.080368 0.000662 0.001973 14 H -0.001729 0.000020 0.000339 -0.039525 -0.000046 0.002173 15 H -0.000070 0.000001 -0.000011 0.002671 -0.000066 0.000058 16 H 0.000013 -0.000001 0.000046 -0.001841 0.000083 0.002397 7 8 9 10 11 12 1 C 0.270173 -0.078910 -0.040623 0.002580 -0.001787 -0.090468 2 H -0.048694 0.001058 -0.000653 -0.000063 0.000055 0.004086 3 H -0.048867 0.001851 0.002209 0.000054 0.002248 -0.000313 4 C -0.091484 0.000618 0.000039 -0.000071 0.000001 0.265666 5 H -0.001454 0.000180 0.001978 0.000000 0.000006 -0.048376 6 H 0.003526 -0.000048 -0.000037 0.000001 0.000000 -0.050619 7 C 5.288933 0.541972 0.397754 -0.051580 -0.054382 -0.000178 8 C 0.541972 5.195653 -0.041053 0.395994 0.399413 0.000108 9 H 0.397754 -0.041053 0.460386 -0.002096 0.002299 0.000154 10 H -0.051580 0.395994 -0.002096 0.466345 -0.021368 0.000002 11 H -0.054382 0.399413 0.002299 -0.021368 0.464950 0.000066 12 C -0.000178 0.000108 0.000154 0.000002 0.000066 5.290744 13 C 0.000198 0.000054 0.000000 0.000000 0.000004 0.544566 14 H 0.004264 0.001674 0.000078 0.000035 0.000050 0.394983 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051777 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054823 13 14 15 16 1 C 0.000544 -0.001729 -0.000070 0.000013 2 H -0.000026 0.000020 0.000001 -0.000001 3 H 0.000861 0.000339 -0.000011 0.000046 4 C -0.080368 -0.039525 0.002671 -0.001841 5 H 0.000662 -0.000046 -0.000066 0.000083 6 H 0.001973 0.002173 0.000058 0.002397 7 C 0.000198 0.004264 0.000001 -0.000001 8 C 0.000054 0.001674 0.000000 0.000000 9 H 0.000000 0.000078 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000004 0.000050 0.000000 0.000000 12 C 0.544566 0.394983 -0.051777 -0.054823 13 C 5.195736 -0.038967 0.396780 0.399802 14 H -0.038967 0.441859 -0.001941 0.002189 15 H 0.396780 -0.001941 0.467845 -0.021970 16 H 0.399802 0.002189 -0.021970 0.472544 Mulliken charges: 1 1 C -0.453875 2 H 0.222954 3 H 0.224268 4 C -0.458712 5 H 0.218325 6 H 0.218661 7 C -0.210180 8 C -0.418563 9 H 0.219565 10 H 0.210167 11 H 0.208445 12 C -0.203821 13 C -0.421820 14 H 0.234545 15 H 0.208478 16 H 0.201564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006653 4 C -0.021726 7 C 0.009385 8 C 0.000049 12 C 0.030724 13 C -0.011778 Electronic spatial extent (au): = 772.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1592 Y= 0.2970 Z= 0.0513 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2179 XY= -0.8906 XZ= 2.1000 YZ= 0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4626 ZZ= -0.3160 XY= -0.8906 XZ= 2.1000 YZ= 0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7451 YYY= -0.4717 ZZZ= 0.0842 XYY= -0.1318 XXY= -4.9280 XXZ= -1.0574 XZZ= 4.0090 YZZ= 0.8158 YYZ= -0.1321 XYZ= 1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8325 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= -11.2331 XXXZ= 30.2735 YYYX= 2.8125 YYYZ= -1.4230 ZZZX= 2.5768 ZZZY= 2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9590 XXYZ= -1.2983 YYXZ= -0.0228 ZZXY= -3.3569 N-N= 2.176660765589D+02 E-N=-9.735491324158D+02 KE= 2.312812570360D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RHF|3-21G|C6H10|JOH13|07-Dec-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-2.9612816382,0.1563876741,0.2111114923|H,-2.4158785 3,-0.7802384925,0.2897960918|H,-2.5848742495,0.6887761551,-0.654419347 5|C,-2.6834132861,0.9961346911,1.4877728137|H,-3.1282029455,0.48950982 28,2.3406760898|H,-1.6137722324,1.0459127947,1.6588054591|C,-4.4312789 365,-0.1417424327,0.0432734622|C,-5.175025304,0.2670588707,-0.96310219 03|H,-4.8737514248,-0.7324426459,0.8279717641|H,-6.2189554363,0.026233 2944,-1.0302957656|H,-4.7688819242,0.8575645676,-1.7636109259|C,-3.246 5366788,2.3908991481,1.373681918|C,-2.5321739472,3.4932093836,1.458602 4109|H,-4.3052266242,2.4504291104,1.1964563125|H,-2.9783019832,4.46480 07081,1.361931192|H,-1.4712513992,3.4718780606,1.6294493827||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=3.905e-009|RMSF=1.556e- 005|Dipole=0.0302788,-0.1279649,0.0262897|Quadrupole=1.3953676,-0.2472 824,-1.1480851,0.061301,0.3176612,-1.4509099|PG=C01 [X(C6H10)]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 11:25:53 2015.