Entering Link 1 = C:\G09W\l1.exe PID= 988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=D:\3rdyearlab-mod3\Diels-Alder\Regioselectivity2\MJWButadiene_AM1.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-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 -1.81978 0.4779 -0.01757 C -0.42462 0.4779 -0.01757 C 0.27292 1.68565 -0.01757 C -0.42473 2.89416 -0.01876 H -2.36954 -0.47442 -0.01712 H 0.12489 -0.47461 -0.01625 H 1.3726 1.68573 -0.01693 H 0.12547 3.8463 -0.01882 C -2.51716 1.68588 -0.01825 H -3.13473 1.6841 0.85554 H -3.13512 1.68745 -0.89176 C -1.81956 2.89408 -0.01924 H -2.12954 3.42951 0.85375 H -2.12715 3.42876 -0.89355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,5) 1.0996 estimate D2E/DX2 ! ! R3 R(1,9) 1.3948 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,6) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,7) 1.0997 estimate D2E/DX2 ! ! R8 R(4,8) 1.0997 estimate D2E/DX2 ! ! R9 R(4,12) 1.3948 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.3951 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,9) 119.9985 estimate D2E/DX2 ! ! A3 A(5,1,9) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,8) 119.9811 estimate D2E/DX2 ! ! A11 A(3,4,12) 119.994 estimate D2E/DX2 ! ! A12 A(8,4,12) 120.0249 estimate D2E/DX2 ! ! A13 A(1,9,10) 106.6624 estimate D2E/DX2 ! ! A14 A(1,9,11) 106.8835 estimate D2E/DX2 ! ! A15 A(1,9,12) 120.0 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.8949 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.6739 estimate D2E/DX2 ! ! A19 A(4,12,9) 120.0047 estimate D2E/DX2 ! ! A20 A(4,12,13) 106.8217 estimate D2E/DX2 ! ! A21 A(4,12,14) 106.7215 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.7331 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.8334 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.9729 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 0.0323 estimate D2E/DX2 ! ! D4 D(9,1,2,6) 179.9532 estimate D2E/DX2 ! ! D5 D(2,1,9,10) -121.5246 estimate D2E/DX2 ! ! D6 D(2,1,9,11) 121.4455 estimate D2E/DX2 ! ! D7 D(2,1,9,12) 0.0149 estimate D2E/DX2 ! ! D8 D(5,1,9,10) 58.4807 estimate D2E/DX2 ! ! D9 D(5,1,9,11) -58.5492 estimate D2E/DX2 ! ! D10 D(5,1,9,12) -179.9798 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 179.9619 estimate D2E/DX2 ! ! D13 D(6,2,3,4) -179.9777 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.041 estimate D2E/DX2 ! ! D15 D(2,3,4,8) -179.9964 estimate D2E/DX2 ! ! D16 D(2,3,4,12) 0.0341 estimate D2E/DX2 ! ! D17 D(7,3,4,8) -0.0151 estimate D2E/DX2 ! ! D18 D(7,3,4,12) -179.9846 estimate D2E/DX2 ! ! D19 D(3,4,12,9) 0.0131 estimate D2E/DX2 ! ! D20 D(3,4,12,13) 121.4741 estimate D2E/DX2 ! ! D21 D(3,4,12,14) -121.4972 estimate D2E/DX2 ! ! D22 D(8,4,12,9) -179.9563 estimate D2E/DX2 ! ! D23 D(8,4,12,13) -58.4954 estimate D2E/DX2 ! ! D24 D(8,4,12,14) 58.5334 estimate D2E/DX2 ! ! D25 D(1,9,12,4) -0.0376 estimate D2E/DX2 ! ! D26 D(1,9,12,13) -121.5422 estimate D2E/DX2 ! ! D27 D(1,9,12,14) 121.4176 estimate D2E/DX2 ! ! D28 D(10,9,12,4) 121.3873 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -0.1173 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -117.1574 estimate D2E/DX2 ! ! D31 D(11,9,12,4) -121.5714 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 116.924 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -0.1162 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.819779 0.477900 -0.017566 2 6 0 -0.424619 0.477900 -0.017566 3 6 0 0.272919 1.685651 -0.017566 4 6 0 -0.424735 2.894160 -0.018765 5 1 0 -2.369538 -0.474417 -0.017116 6 1 0 0.124889 -0.474613 -0.016251 7 1 0 1.372599 1.685731 -0.016932 8 1 0 0.125465 3.846303 -0.018824 9 6 0 -2.517161 1.685876 -0.018248 10 1 0 -3.134729 1.684099 0.855541 11 1 0 -3.135123 1.687450 -0.891758 12 6 0 -1.819560 2.894082 -0.019244 13 1 0 -2.129542 3.429514 0.853754 14 1 0 -2.127149 3.428761 -0.893547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 H 1.099610 2.165553 3.412986 3.889675 0.000000 6 H 2.165414 1.099655 2.165330 3.413316 2.494427 7 H 3.413229 2.165375 1.099680 2.165806 4.320860 8 H 3.889745 3.413024 2.165678 1.099680 4.989355 9 C 1.394829 2.416183 2.790080 2.416236 2.165331 10 H 1.986536 3.092237 3.517724 3.093982 2.450763 11 H 1.989310 3.094197 3.518375 3.092648 2.454544 12 C 2.416183 2.789946 2.416356 1.394825 3.413102 13 H 3.093085 3.518236 3.093877 1.988532 4.007079 14 H 3.093445 3.517604 3.092912 1.987274 4.007703 6 7 8 9 10 6 H 0.000000 7 H 2.494768 0.000000 8 H 4.320917 2.494678 0.000000 9 C 3.412938 3.889760 3.413344 0.000000 10 H 4.005642 4.590993 4.008554 1.070000 0.000000 11 H 4.008579 4.591827 4.006756 1.070000 1.747303 12 C 3.889601 3.413209 2.165606 1.395138 1.989718 13 H 4.591467 4.007975 2.453602 1.987688 2.014168 14 H 4.591041 4.006850 2.452296 1.988946 2.668028 11 12 13 14 11 H 0.000000 12 C 1.986944 0.000000 13 H 2.663229 1.070000 0.000000 14 H 2.012009 1.070000 1.747303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.059681 -1.395010 -0.000590 2 6 0 -1.268137 -0.697798 -0.000590 3 6 0 -1.268770 0.696914 -0.000590 4 6 0 -0.060542 1.395054 0.000609 5 1 0 -0.059400 -2.494621 -0.001040 6 1 0 -2.220114 -1.248233 -0.001905 7 1 0 -2.221248 1.246534 -0.001224 8 1 0 -0.061292 2.494734 0.000668 9 6 0 1.148046 -0.697196 0.000092 10 1 0 1.682081 -1.007357 -0.873697 11 1 0 1.684097 -1.004652 0.873603 12 6 0 1.147585 0.697941 0.001088 13 1 0 1.683659 1.006810 -0.871909 14 1 0 1.681211 1.007354 0.875392 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4401345 5.3364331 2.7852572 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.0106701648 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.826535101340E-01 A.U. after 12 cycles Convg = 0.5829D-08 -V/T = 1.0041 ********************************************************************** 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) Virtual (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 -- -1.48861 -1.19534 -1.16994 -0.87484 -0.85066 Alpha occ. eigenvalues -- -0.65032 -0.61755 -0.60045 -0.56322 -0.51255 Alpha occ. eigenvalues -- -0.50169 -0.46523 -0.43045 -0.42462 -0.41675 Alpha occ. eigenvalues -- -0.30353 Alpha virt. eigenvalues -- 0.00397 0.07992 0.14279 0.14326 0.14913 Alpha virt. eigenvalues -- 0.16020 0.16104 0.17623 0.17927 0.18821 Alpha virt. eigenvalues -- 0.18852 0.18904 0.20052 0.21503 0.21656 Alpha virt. eigenvalues -- 0.22487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159497 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.144644 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144693 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159495 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872103 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873376 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873336 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872083 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.120797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.914806 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.914795 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120778 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.914790 0.000000 14 H 0.000000 0.914807 Mulliken atomic charges: 1 1 C -0.159497 2 C -0.144644 3 C -0.144693 4 C -0.159495 5 H 0.127897 6 H 0.126624 7 H 0.126664 8 H 0.127917 9 C -0.120797 10 H 0.085194 11 H 0.085205 12 C -0.120778 13 H 0.085210 14 H 0.085193 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031600 2 C -0.018020 3 C -0.018029 4 C -0.031578 9 C 0.049602 12 C 0.049625 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5066 Y= 0.0004 Z= -0.0009 Tot= 0.5066 N-N= 1.340106701648D+02 E-N=-2.253273341020D+02 KE=-2.039720157967D+01 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 0.107312072 -0.080409143 -0.000173778 2 6 -0.067475257 -0.044749119 0.000130653 3 6 0.004870615 0.081034180 -0.000114730 4 6 0.123483635 -0.052948216 0.000223753 5 1 -0.000381922 0.000009600 -0.000004001 6 1 0.000395619 0.000418450 -0.000032592 7 1 -0.000203856 -0.000531642 -0.000003412 8 1 -0.000253579 0.000285681 -0.000007685 9 6 -0.069675780 -0.046644331 -0.000064374 10 1 -0.037424169 -0.004842467 0.037037560 11 1 -0.037487612 -0.005210323 -0.036993854 12 6 0.005587968 0.083680756 0.000089981 13 1 -0.014342967 0.035025555 0.036973232 14 1 -0.014404769 0.034881021 -0.037060753 ------------------------------------------------------------------- Cartesian Forces: Max 0.123483635 RMS 0.042099114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.153240943 RMS 0.030306825 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04425 0.04675 0.06619 Eigenvalues --- 0.06828 0.10962 0.10966 0.11005 0.13219 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22036 0.22188 0.33718 0.33718 0.33720 Eigenvalues --- 0.33725 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42154 0.42253 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.19655988D-01 EMin= 2.15257322D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.05695920 RMS(Int)= 0.00070084 Iteration 2 RMS(Cart)= 0.00091525 RMS(Int)= 0.00023945 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00023945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03897 0.00000 -0.04574 -0.04595 2.59052 R2 2.07796 0.00018 0.00000 0.00025 0.00025 2.07822 R3 2.63584 0.09980 0.00000 0.11202 0.11220 2.74805 R4 2.63562 0.05625 0.00000 0.05487 0.05446 2.69009 R5 2.07805 -0.00016 0.00000 -0.00023 -0.00023 2.07782 R6 2.63697 -0.03924 0.00000 -0.04608 -0.04629 2.59069 R7 2.07809 -0.00020 0.00000 -0.00028 -0.00028 2.07781 R8 2.07809 0.00012 0.00000 0.00017 0.00017 2.07826 R9 2.63584 0.09979 0.00000 0.11199 0.11218 2.74801 R10 2.02201 0.05185 0.00000 0.06716 0.06716 2.08917 R11 2.02201 0.05184 0.00000 0.06715 0.06715 2.08916 R12 2.63643 0.15324 0.00000 0.17364 0.17404 2.81047 R13 2.02201 0.05185 0.00000 0.06716 0.06716 2.08916 R14 2.02201 0.05185 0.00000 0.06716 0.06716 2.08917 A1 2.09435 -0.00562 0.00000 -0.00998 -0.00993 2.08442 A2 2.09437 0.01195 0.00000 0.02155 0.02145 2.11582 A3 2.09447 -0.00632 0.00000 -0.01157 -0.01152 2.08295 A4 2.09455 0.01981 0.00000 0.01946 0.01876 2.11331 A5 2.09406 -0.00933 0.00000 -0.00842 -0.00807 2.08599 A6 2.09458 -0.01048 0.00000 -0.01104 -0.01069 2.08389 A7 2.09429 0.01988 0.00000 0.01955 0.01886 2.11315 A8 2.09462 -0.01049 0.00000 -0.01104 -0.01069 2.08393 A9 2.09427 -0.00939 0.00000 -0.00852 -0.00817 2.08610 A10 2.09407 -0.00563 0.00000 -0.00995 -0.00990 2.08416 A11 2.09429 0.01200 0.00000 0.02163 0.02152 2.11581 A12 2.09483 -0.00638 0.00000 -0.01167 -0.01162 2.08321 A13 1.86161 0.00699 0.00000 0.00547 0.00555 1.86716 A14 1.86547 0.00658 0.00000 0.00446 0.00456 1.87003 A15 2.09440 -0.03183 0.00000 -0.04110 -0.04030 2.05410 A16 1.91063 -0.00953 0.00000 -0.02092 -0.02119 1.88944 A17 1.86567 0.01366 0.00000 0.02482 0.02457 1.89024 A18 1.86181 0.01413 0.00000 0.02601 0.02575 1.88756 A19 2.09448 -0.03181 0.00000 -0.04109 -0.04029 2.05419 A20 1.86439 0.00672 0.00000 0.00480 0.00490 1.86929 A21 1.86264 0.00684 0.00000 0.00512 0.00521 1.86785 A22 1.86284 0.01398 0.00000 0.02564 0.02538 1.88822 A23 1.86459 0.01381 0.00000 0.02520 0.02495 1.88954 A24 1.91063 -0.00953 0.00000 -0.02092 -0.02119 1.88944 D1 -3.14112 0.00003 0.00000 0.00010 0.00010 -3.14102 D2 -0.00091 0.00004 0.00000 0.00017 0.00017 -0.00074 D3 0.00056 0.00000 0.00000 -0.00002 -0.00001 0.00055 D4 3.14078 0.00000 0.00000 0.00006 0.00006 3.14083 D5 -2.12100 -0.00206 0.00000 -0.00931 -0.00942 -2.13043 D6 2.11962 0.00226 0.00000 0.00995 0.01008 2.12970 D7 0.00026 -0.00001 0.00000 -0.00001 -0.00001 0.00025 D8 1.02068 -0.00210 0.00000 -0.00943 -0.00954 1.01114 D9 -1.02188 0.00222 0.00000 0.00984 0.00997 -1.01191 D10 -3.14124 -0.00004 0.00000 -0.00012 -0.00013 -3.14137 D11 -0.00099 -0.00001 0.00000 0.00005 0.00005 -0.00094 D12 3.14093 0.00000 0.00000 0.00003 0.00003 3.14096 D13 -3.14120 -0.00001 0.00000 -0.00002 -0.00002 -3.14123 D14 0.00072 -0.00001 0.00000 -0.00004 -0.00004 0.00068 D15 -3.14153 0.00002 0.00000 0.00005 0.00005 -3.14148 D16 0.00060 -0.00003 0.00000 -0.00011 -0.00011 0.00049 D17 -0.00026 0.00001 0.00000 0.00007 0.00007 -0.00020 D18 -3.14132 -0.00003 0.00000 -0.00009 -0.00009 -3.14142 D19 0.00023 0.00002 0.00000 0.00008 0.00008 0.00031 D20 2.12012 0.00223 0.00000 0.00986 0.00998 2.13010 D21 -2.12053 -0.00210 0.00000 -0.00942 -0.00953 -2.13005 D22 -3.14083 -0.00002 0.00000 -0.00008 -0.00008 -3.14091 D23 -1.02094 0.00218 0.00000 0.00970 0.00982 -1.01112 D24 1.02160 -0.00214 0.00000 -0.00958 -0.00969 1.01191 D25 -0.00066 0.00000 0.00000 -0.00001 -0.00001 -0.00067 D26 -2.12131 0.00134 0.00000 0.00044 0.00059 -2.12073 D27 2.11914 -0.00134 0.00000 -0.00044 -0.00059 2.11855 D28 2.11861 -0.00130 0.00000 -0.00033 -0.00047 2.11814 D29 -0.00205 0.00004 0.00000 0.00013 0.00013 -0.00192 D30 -2.04478 -0.00265 0.00000 -0.00076 -0.00104 -2.04583 D31 -2.12182 0.00139 0.00000 0.00056 0.00071 -2.12111 D32 2.04071 0.00273 0.00000 0.00101 0.00131 2.04202 D33 -0.00203 0.00004 0.00000 0.00013 0.00013 -0.00190 Item Value Threshold Converged? Maximum Force 0.153241 0.000450 NO RMS Force 0.030307 0.000300 NO Maximum Displacement 0.183351 0.001800 NO RMS Displacement 0.056898 0.001200 NO Predicted change in Energy=-5.735423D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795423 0.435600 -0.017630 2 6 0 -0.424819 0.461389 -0.017604 3 6 0 0.287068 1.694136 -0.017541 4 6 0 -0.375896 2.894109 -0.018612 5 1 0 -2.317649 -0.532242 -0.017129 6 1 0 0.134825 -0.485063 -0.016378 7 1 0 1.386536 1.682525 -0.016916 8 1 0 0.201452 3.830144 -0.018643 9 6 0 -2.572597 1.664711 -0.018280 10 1 0 -3.219604 1.638079 0.877763 11 1 0 -3.220206 1.640334 -0.913945 12 6 0 -1.828903 2.952650 -0.019245 13 1 0 -2.131551 3.526539 0.875891 14 1 0 -2.129293 3.525489 -0.915818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370847 0.000000 3 C 2.433245 1.423534 0.000000 4 C 2.838895 2.433212 1.370933 0.000000 5 H 1.099745 2.137782 3.426560 3.938310 0.000000 6 H 2.138570 1.099534 2.184511 3.417549 2.452928 7 H 3.417555 2.184532 1.099530 2.138716 4.315806 8 H 3.938329 3.426474 2.137723 1.099769 5.037488 9 C 1.454205 2.461896 2.859816 2.517322 2.211697 10 H 2.067843 3.161820 3.619594 3.235394 2.514885 11 H 2.069968 3.163467 3.620414 3.234760 2.517732 12 C 2.517273 2.859691 2.461949 1.454186 3.518998 13 H 3.235006 3.620278 3.163169 2.069403 4.160026 14 H 3.235062 3.619493 3.162207 2.068338 4.160325 6 7 8 9 10 6 H 0.000000 7 H 2.503041 0.000000 8 H 4.315722 2.452895 0.000000 9 C 3.457118 3.959173 3.519154 0.000000 10 H 4.069326 4.692436 4.160807 1.105542 0.000000 11 H 4.071753 4.693454 4.159876 1.105534 1.791709 12 C 3.959054 3.457206 2.211863 1.487235 2.113474 13 H 4.693139 4.071170 2.516996 2.111982 2.179482 14 H 4.692521 4.070085 2.515970 2.112957 2.822770 11 12 13 14 11 H 0.000000 12 C 2.111488 0.000000 13 H 2.818945 1.105538 0.000000 14 H 2.178051 1.105541 1.791711 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.097584 1.419568 -0.000125 2 6 0 -1.272576 0.713442 -0.000434 3 6 0 -1.274545 -0.710090 0.000223 4 6 0 -0.101327 -1.419324 0.000079 5 1 0 -0.127830 2.518897 -0.000099 6 1 0 -2.229774 1.254503 0.000053 7 1 0 -2.233212 -1.248536 0.000559 8 1 0 -0.134721 -2.518586 0.000489 9 6 0 1.189154 0.742058 0.000198 10 1 0 1.736127 1.088297 0.896390 11 1 0 1.738734 1.085893 -0.895315 12 6 0 1.187153 -0.745176 -0.000146 13 1 0 1.735273 -1.091185 0.895429 14 1 0 1.733753 -1.092151 -0.896281 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1701242 5.1338322 2.6638140 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.1945498577 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.351121880084E-01 A.U. after 14 cycles Convg = 0.9625D-08 -V/T = 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052633369 -0.016146625 -0.000147475 2 6 -0.037635484 -0.018153325 0.000118846 3 6 -0.003173915 0.041740413 -0.000091418 4 6 0.040395397 -0.037593917 0.000149227 5 1 -0.003008952 0.002347447 -0.000007974 6 1 0.002338251 0.000948218 -0.000032337 7 1 0.000339858 -0.002491950 -0.000000004 8 1 -0.003568986 0.001430669 -0.000006590 9 6 -0.013809452 -0.010483932 -0.000059243 10 1 -0.012644278 -0.000577068 0.011088863 11 1 -0.012649599 -0.000880034 -0.011060541 12 6 0.002169155 0.017222744 0.000086901 13 1 -0.005638358 0.011363822 0.011056143 14 1 -0.005747004 0.011273539 -0.011094397 ------------------------------------------------------------------- Cartesian Forces: Max 0.052633369 RMS 0.016439727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032525880 RMS 0.009093893 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.75D-02 DEPred=-5.74D-02 R= 8.29D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0362D-01 Trust test= 8.29D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04539 0.04771 0.06605 Eigenvalues --- 0.06845 0.10721 0.10751 0.10829 0.13001 Eigenvalues --- 0.15935 0.16000 0.16000 0.16000 0.21860 Eigenvalues --- 0.22000 0.22103 0.33716 0.33718 0.33720 Eigenvalues --- 0.33724 0.37230 0.37230 0.37230 0.37827 Eigenvalues --- 0.42287 0.42920 0.45101 0.46448 0.46470 Eigenvalues --- 0.67344 RFO step: Lambda=-5.38468922D-03 EMin= 2.15256477D-02 Quartic linear search produced a step of 0.49520. Iteration 1 RMS(Cart)= 0.02898642 RMS(Int)= 0.00047512 Iteration 2 RMS(Cart)= 0.00052715 RMS(Int)= 0.00025585 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59052 -0.02682 -0.02275 -0.05252 -0.07551 2.51502 R2 2.07822 -0.00064 0.00013 -0.00298 -0.00286 2.07536 R3 2.74805 0.02592 0.05556 -0.00185 0.05391 2.80196 R4 2.69009 0.01705 0.02697 0.00615 0.03267 2.72276 R5 2.07782 0.00037 -0.00011 0.00181 0.00170 2.07952 R6 2.59069 -0.02691 -0.02292 -0.05262 -0.07578 2.51491 R7 2.07781 0.00037 -0.00014 0.00182 0.00168 2.07949 R8 2.07826 -0.00066 0.00008 -0.00300 -0.00291 2.07535 R9 2.74801 0.02593 0.05555 -0.00183 0.05392 2.80193 R10 2.08917 0.01640 0.03326 0.01180 0.04506 2.13423 R11 2.08916 0.01639 0.03325 0.01176 0.04502 2.13417 R12 2.81047 0.03253 0.08618 -0.02593 0.06071 2.87118 R13 2.08916 0.01639 0.03326 0.01178 0.04503 2.13420 R14 2.08917 0.01640 0.03326 0.01179 0.04505 2.13422 A1 2.08442 0.00016 -0.00492 0.01969 0.01485 2.09926 A2 2.11582 0.00750 0.01062 0.02988 0.04035 2.15617 A3 2.08295 -0.00766 -0.00570 -0.04957 -0.05520 2.02775 A4 2.11331 0.00329 0.00929 -0.01349 -0.00500 2.10830 A5 2.08599 0.00095 -0.00400 0.02902 0.02542 2.11141 A6 2.08389 -0.00424 -0.00529 -0.01553 -0.02042 2.06348 A7 2.11315 0.00333 0.00934 -0.01337 -0.00484 2.10831 A8 2.08393 -0.00425 -0.00529 -0.01556 -0.02045 2.06348 A9 2.08610 0.00092 -0.00405 0.02893 0.02529 2.11139 A10 2.08416 0.00018 -0.00490 0.01988 0.01505 2.09921 A11 2.11581 0.00751 0.01066 0.02988 0.04039 2.15620 A12 2.08321 -0.00769 -0.00575 -0.04976 -0.05544 2.02777 A13 1.86716 0.00359 0.00275 0.01699 0.01975 1.88691 A14 1.87003 0.00334 0.00226 0.01488 0.01721 1.88724 A15 2.05410 -0.01081 -0.01995 -0.01641 -0.03541 2.01869 A16 1.88944 -0.00364 -0.01049 -0.02127 -0.03196 1.85749 A17 1.89024 0.00368 0.01217 0.00106 0.01317 1.90341 A18 1.88756 0.00396 0.01275 0.00329 0.01593 1.90349 A19 2.05419 -0.01082 -0.01995 -0.01649 -0.03549 2.01870 A20 1.86929 0.00343 0.00243 0.01546 0.01795 1.88724 A21 1.86785 0.00351 0.00258 0.01647 0.01906 1.88691 A22 1.88822 0.00388 0.01257 0.00278 0.01525 1.90348 A23 1.88954 0.00376 0.01235 0.00160 0.01389 1.90343 A24 1.88944 -0.00364 -0.01049 -0.02128 -0.03196 1.85748 D1 -3.14102 0.00003 0.00005 -0.00036 -0.00029 -3.14131 D2 -0.00074 0.00004 0.00008 0.00097 0.00109 0.00035 D3 0.00055 0.00000 -0.00001 -0.00068 -0.00068 -0.00013 D4 3.14083 0.00001 0.00003 0.00066 0.00069 3.14153 D5 -2.13043 -0.00033 -0.00467 -0.00354 -0.00819 -2.13862 D6 2.12970 0.00048 0.00499 0.00540 0.01043 2.14014 D7 0.00025 0.00000 -0.00001 0.00033 0.00033 0.00058 D8 1.01114 -0.00035 -0.00472 -0.00386 -0.00857 1.00257 D9 -1.01191 0.00045 0.00494 0.00509 0.01005 -1.00186 D10 -3.14137 -0.00003 -0.00006 0.00001 -0.00005 -3.14141 D11 -0.00094 0.00001 0.00002 0.00095 0.00096 0.00002 D12 3.14096 0.00001 0.00002 0.00061 0.00062 3.14158 D13 -3.14123 -0.00001 -0.00001 -0.00042 -0.00041 3.14155 D14 0.00068 -0.00001 -0.00002 -0.00076 -0.00075 -0.00008 D15 -3.14148 0.00002 0.00003 -0.00008 -0.00003 -3.14150 D16 0.00049 -0.00002 -0.00005 -0.00083 -0.00089 -0.00040 D17 -0.00020 0.00001 0.00003 0.00026 0.00032 0.00012 D18 -3.14142 -0.00002 -0.00005 -0.00050 -0.00055 3.14122 D19 0.00031 0.00002 0.00004 0.00047 0.00052 0.00084 D20 2.13010 0.00046 0.00494 0.00531 0.01028 2.14038 D21 -2.13005 -0.00034 -0.00472 -0.00362 -0.00833 -2.13839 D22 -3.14091 -0.00002 -0.00004 -0.00029 -0.00032 -3.14123 D23 -1.01112 0.00042 0.00486 0.00454 0.00943 -1.00168 D24 1.01191 -0.00038 -0.00480 -0.00439 -0.00918 1.00273 D25 -0.00067 0.00000 -0.00001 -0.00021 -0.00020 -0.00087 D26 -2.12073 -0.00010 0.00029 -0.01143 -0.01106 -2.13179 D27 2.11855 0.00009 -0.00029 0.01138 0.01103 2.12957 D28 2.11814 0.00013 -0.00023 0.01169 0.01142 2.12956 D29 -0.00192 0.00004 0.00007 0.00047 0.00055 -0.00136 D30 -2.04583 0.00023 -0.00052 0.02328 0.02264 -2.02318 D31 -2.12111 -0.00006 0.00035 -0.01112 -0.01068 -2.13179 D32 2.04202 -0.00015 0.00065 -0.02234 -0.02154 2.02047 D33 -0.00190 0.00004 0.00007 0.00046 0.00055 -0.00135 Item Value Threshold Converged? Maximum Force 0.032526 0.000450 NO RMS Force 0.009094 0.000300 NO Maximum Displacement 0.094426 0.001800 NO RMS Displacement 0.028934 0.001200 NO Predicted change in Energy=-6.198023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754877 0.432518 -0.017831 2 6 0 -0.424115 0.450973 -0.017354 3 6 0 0.296343 1.698732 -0.017482 4 6 0 -0.352928 2.860440 -0.018061 5 1 0 -2.295412 -0.523484 -0.017459 6 1 0 0.155264 -0.484588 -0.016913 7 1 0 1.396237 1.664676 -0.017060 8 1 0 0.204853 3.806476 -0.018239 9 6 0 -2.591159 1.656905 -0.018354 10 1 0 -3.266214 1.621400 0.886384 11 1 0 -3.266826 1.620626 -0.922569 12 6 0 -1.831393 2.972662 -0.019108 13 1 0 -2.138660 3.576507 0.884457 14 1 0 -2.137174 3.574556 -0.924496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330890 0.000000 3 C 2.410560 1.440820 0.000000 4 C 2.803617 2.410519 1.330834 0.000000 5 H 1.098234 2.109815 3.414006 3.901818 0.000000 6 H 2.118896 1.100434 2.187873 3.383411 2.450985 7 H 3.383449 2.187865 1.100421 2.118827 4.291424 8 H 3.901812 3.413942 2.109729 1.098228 4.999988 9 C 1.482732 2.479991 2.887806 2.541294 2.200355 10 H 2.124897 3.203774 3.676244 3.292489 2.521886 11 H 2.125122 3.204451 3.677153 3.293338 2.521919 12 C 2.541296 2.887793 2.479952 1.482718 3.526804 13 H 3.293338 3.677212 3.204492 2.125118 4.200945 14 H 3.292506 3.676173 3.203653 2.124881 4.200200 6 7 8 9 10 6 H 0.000000 7 H 2.481804 0.000000 8 H 4.291351 2.450857 0.000000 9 C 3.482648 3.987404 3.526804 0.000000 10 H 4.117966 4.749372 4.200145 1.129385 0.000000 11 H 4.118596 4.750372 4.200989 1.129356 1.808953 12 C 3.987403 3.482588 2.200351 1.519362 2.168995 13 H 4.750478 4.118655 2.521864 2.169030 2.256951 14 H 4.749276 4.117775 2.521940 2.169004 2.892894 11 12 13 14 11 H 0.000000 12 C 2.169034 0.000000 13 H 2.891983 1.129368 0.000000 14 H 2.256979 1.129382 1.808954 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.128966 1.401848 0.000106 2 6 0 1.272315 0.720658 0.000096 3 6 0 1.272589 -0.720162 -0.000060 4 6 0 0.129553 -1.401769 -0.000216 5 1 0 0.138682 2.500039 -0.000044 6 1 0 2.241773 1.241335 0.000268 7 1 0 2.242232 -1.240469 -0.000075 8 1 0 0.139754 -2.499949 -0.000250 9 6 0 -1.207373 0.759436 -0.000200 10 1 0 -1.773815 1.127805 -0.905163 11 1 0 -1.774909 1.128424 0.903789 12 6 0 -1.207044 -0.759926 0.000255 13 1 0 -1.774536 -1.129145 -0.903682 14 1 0 -1.773225 -1.128555 0.905272 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1779928 5.0373167 2.6413649 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7728828541 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.286342571883E-01 A.U. after 14 cycles Convg = 0.7011D-08 -V/T = 1.0014 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 -0.015695918 0.000533605 0.000005339 2 6 0.012946702 -0.006821856 -0.000005830 3 6 0.012404631 -0.007876629 0.000013944 4 6 -0.008336479 0.013393939 -0.000026234 5 1 -0.003590216 -0.000993599 -0.000013175 6 1 0.001927132 0.000419295 0.000003928 7 1 0.000612168 -0.001882837 0.000004585 8 1 -0.000935186 0.003617047 0.000008230 9 6 -0.003599282 -0.001942339 0.000034459 10 1 0.001421177 -0.000064362 -0.002191044 11 1 0.001433757 -0.000068943 0.002183116 12 6 -0.000131403 0.004095467 -0.000021499 13 1 0.000779275 -0.001210825 -0.002186476 14 1 0.000763642 -0.001197965 0.002190659 ------------------------------------------------------------------- Cartesian Forces: Max 0.015695918 RMS 0.004933121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018570982 RMS 0.003506703 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.48D-03 DEPred=-6.20D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 2.26D-01 DXNew= 8.4853D-01 6.7812D-01 Trust test= 1.05D+00 RLast= 2.26D-01 DXMaxT set to 6.78D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04623 0.04821 0.06604 Eigenvalues --- 0.06773 0.10503 0.10541 0.10594 0.12835 Eigenvalues --- 0.14757 0.16000 0.16000 0.16001 0.21636 Eigenvalues --- 0.22000 0.22008 0.33662 0.33719 0.33721 Eigenvalues --- 0.33733 0.37230 0.37230 0.37230 0.37617 Eigenvalues --- 0.42185 0.44051 0.46447 0.46458 0.52916 Eigenvalues --- 0.58125 RFO step: Lambda=-1.33995664D-03 EMin= 2.15247537D-02 Quartic linear search produced a step of -0.14367. Iteration 1 RMS(Cart)= 0.01248426 RMS(Int)= 0.00008065 Iteration 2 RMS(Cart)= 0.00008405 RMS(Int)= 0.00002621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51502 0.01849 0.01085 0.02032 0.03120 2.54621 R2 2.07536 0.00263 0.00041 0.00620 0.00661 2.08197 R3 2.80196 0.00005 -0.00775 0.01090 0.00314 2.80510 R4 2.72276 0.00723 -0.00469 0.02174 0.01709 2.73985 R5 2.07952 0.00066 -0.00024 0.00201 0.00177 2.08128 R6 2.51491 0.01857 0.01089 0.02046 0.03138 2.54629 R7 2.07949 0.00067 -0.00024 0.00204 0.00180 2.08129 R8 2.07535 0.00264 0.00042 0.00622 0.00663 2.08198 R9 2.80193 0.00005 -0.00775 0.01092 0.00315 2.80509 R10 2.13423 -0.00260 -0.00647 0.00324 -0.00324 2.13099 R11 2.13417 -0.00260 -0.00647 0.00323 -0.00324 2.13093 R12 2.87118 0.00309 -0.00872 0.01772 0.00895 2.88013 R13 2.13420 -0.00261 -0.00647 0.00322 -0.00325 2.13094 R14 2.13422 -0.00260 -0.00647 0.00324 -0.00323 2.13099 A1 2.09926 0.00314 -0.00213 0.01911 0.01697 2.11623 A2 2.15617 -0.00081 -0.00580 0.00480 -0.00098 2.15519 A3 2.02775 -0.00233 0.00793 -0.02391 -0.01598 2.01177 A4 2.10830 -0.00202 0.00072 -0.00424 -0.00343 2.10487 A5 2.11141 0.00294 -0.00365 0.01697 0.01327 2.12468 A6 2.06348 -0.00093 0.00293 -0.01273 -0.00984 2.05364 A7 2.10831 -0.00202 0.00070 -0.00421 -0.00343 2.10488 A8 2.06348 -0.00093 0.00294 -0.01275 -0.00986 2.05362 A9 2.11139 0.00295 -0.00363 0.01697 0.01329 2.12469 A10 2.09921 0.00316 -0.00216 0.01921 0.01704 2.11625 A11 2.15620 -0.00083 -0.00580 0.00476 -0.00103 2.15517 A12 2.02777 -0.00233 0.00796 -0.02397 -0.01601 2.01176 A13 1.88691 -0.00097 -0.00284 0.00179 -0.00104 1.88587 A14 1.88724 -0.00098 -0.00247 0.00114 -0.00134 1.88591 A15 2.01869 0.00285 0.00509 -0.00053 0.00446 2.02314 A16 1.85749 0.00023 0.00459 -0.00833 -0.00373 1.85375 A17 1.90341 -0.00065 -0.00189 0.00234 0.00044 1.90385 A18 1.90349 -0.00066 -0.00229 0.00278 0.00049 1.90399 A19 2.01870 0.00284 0.00510 -0.00058 0.00442 2.02312 A20 1.88724 -0.00097 -0.00258 0.00131 -0.00127 1.88597 A21 1.88691 -0.00097 -0.00274 0.00165 -0.00109 1.88582 A22 1.90348 -0.00065 -0.00219 0.00268 0.00048 1.90396 A23 1.90343 -0.00065 -0.00200 0.00246 0.00046 1.90389 A24 1.85748 0.00023 0.00459 -0.00833 -0.00373 1.85375 D1 -3.14131 0.00000 0.00004 -0.00019 -0.00015 -3.14146 D2 0.00035 -0.00001 -0.00016 0.00000 -0.00016 0.00019 D3 -0.00013 0.00000 0.00010 -0.00012 -0.00002 -0.00015 D4 3.14153 0.00000 -0.00010 0.00007 -0.00003 3.14150 D5 -2.13862 -0.00037 0.00118 -0.00391 -0.00274 -2.14136 D6 2.14014 0.00036 -0.00150 0.00434 0.00284 2.14298 D7 0.00058 0.00000 -0.00005 0.00018 0.00013 0.00071 D8 1.00257 -0.00036 0.00123 -0.00383 -0.00261 0.99997 D9 -1.00186 0.00037 -0.00144 0.00442 0.00297 -0.99888 D10 -3.14141 0.00001 0.00001 0.00026 0.00026 -3.14115 D11 0.00002 -0.00001 -0.00014 0.00003 -0.00010 -0.00009 D12 3.14158 0.00000 -0.00009 -0.00003 -0.00012 3.14146 D13 3.14155 0.00000 0.00006 -0.00015 -0.00009 3.14146 D14 -0.00008 0.00000 0.00011 -0.00021 -0.00010 -0.00018 D15 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D16 -0.00040 0.00000 0.00013 -0.00003 0.00010 -0.00031 D17 0.00012 0.00000 -0.00005 -0.00003 -0.00008 0.00004 D18 3.14122 0.00000 0.00008 0.00003 0.00011 3.14133 D19 0.00084 0.00000 -0.00008 0.00010 0.00002 0.00086 D20 2.14038 0.00036 -0.00148 0.00422 0.00275 2.14313 D21 -2.13839 -0.00037 0.00120 -0.00401 -0.00281 -2.14120 D22 -3.14123 0.00001 0.00005 0.00017 0.00021 -3.14102 D23 -1.00168 0.00037 -0.00136 0.00429 0.00293 -0.99875 D24 1.00273 -0.00036 0.00132 -0.00394 -0.00263 1.00010 D25 -0.00087 -0.00001 0.00003 -0.00016 -0.00013 -0.00100 D26 -2.13179 -0.00023 0.00159 -0.00357 -0.00199 -2.13377 D27 2.12957 0.00022 -0.00158 0.00353 0.00194 2.13152 D28 2.12956 0.00022 -0.00164 0.00365 0.00201 2.13157 D29 -0.00136 0.00001 -0.00008 0.00024 0.00016 -0.00121 D30 -2.02318 0.00045 -0.00325 0.00734 0.00408 -2.01910 D31 -2.13179 -0.00022 0.00153 -0.00346 -0.00193 -2.13372 D32 2.02047 -0.00044 0.00310 -0.00688 -0.00378 2.01669 D33 -0.00135 0.00001 -0.00008 0.00023 0.00015 -0.00120 Item Value Threshold Converged? Maximum Force 0.018571 0.000450 NO RMS Force 0.003507 0.000300 NO Maximum Displacement 0.052969 0.001800 NO RMS Displacement 0.012474 0.001200 NO Predicted change in Energy=-8.606676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761718 0.426076 -0.017827 2 6 0 -0.414393 0.440113 -0.017362 3 6 0 0.310608 1.695693 -0.017461 4 6 0 -0.350778 2.869641 -0.018118 5 1 0 -2.323442 -0.521702 -0.017630 6 1 0 0.174646 -0.490502 -0.016947 7 1 0 1.411061 1.650740 -0.016939 8 1 0 0.189259 3.829947 -0.018197 9 6 0 -2.593496 1.655534 -0.018278 10 1 0 -3.269250 1.620600 0.883820 11 1 0 -3.269831 1.619582 -0.919862 12 6 0 -1.831392 2.975410 -0.019157 13 1 0 -2.139304 3.579641 0.881777 14 1 0 -2.138030 3.577626 -0.921904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347398 0.000000 3 C 2.430321 1.449865 0.000000 4 C 2.821659 2.430361 1.347437 0.000000 5 H 1.101734 2.137652 3.443118 3.923342 0.000000 6 H 2.142341 1.101368 2.190419 3.400976 2.498283 7 H 3.400931 2.190412 1.101371 2.142381 4.320419 8 H 3.923347 3.443163 2.137701 1.101739 5.024989 9 C 1.484393 2.495144 2.904383 2.550263 2.193920 10 H 2.124267 3.218057 3.692335 3.300163 2.509308 11 H 2.124271 3.218568 3.693192 3.301009 2.508938 12 C 2.550287 2.904415 2.495165 1.484387 3.531559 13 H 3.301035 3.693293 3.218690 2.124320 4.202839 14 H 3.300187 3.692304 3.217999 2.124227 4.201973 6 7 8 9 10 6 H 0.000000 7 H 2.472578 0.000000 8 H 4.320474 2.498348 0.000000 9 C 3.502583 4.004561 3.531544 0.000000 10 H 4.138666 4.766297 4.201921 1.127672 0.000000 11 H 4.139099 4.767284 4.202859 1.127642 1.803683 12 C 4.004591 3.502607 2.193916 1.524099 2.172168 13 H 4.767404 4.139256 2.508947 2.172228 2.261553 14 H 4.766244 4.138586 2.509308 2.172194 2.893138 11 12 13 14 11 H 0.000000 12 C 2.172245 0.000000 13 H 2.892374 1.127647 0.000000 14 H 2.261618 1.127671 1.803683 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.124754 -1.410786 0.000103 2 6 0 -1.284309 -0.724554 0.000106 3 6 0 -1.283872 0.725310 -0.000084 4 6 0 -0.123875 1.410873 -0.000168 5 1 0 -0.112568 -2.512453 0.000118 6 1 0 -2.259921 -1.235623 0.000301 7 1 0 -2.259186 1.236955 -0.000199 8 1 0 -0.111016 2.512536 -0.000315 9 6 0 1.210548 -0.762409 -0.000273 10 1 0 1.777699 -1.130922 -0.902593 11 1 0 1.778633 -1.131735 0.901089 12 6 0 1.211028 0.761689 0.000303 13 1 0 1.779465 1.130630 -0.901001 14 1 0 1.778293 1.129882 0.902682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1276915 4.9837287 2.6130321 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.4045735936 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.280957080679E-01 A.U. after 13 cycles Convg = 0.8418D-08 -V/T = 1.0014 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 0.005819168 0.001884228 0.000017557 2 6 -0.005954045 0.001973156 -0.000012920 3 6 -0.004701752 0.004216433 0.000004037 4 6 0.001306040 -0.006024909 -0.000010899 5 1 0.000345776 0.000639968 -0.000006350 6 1 -0.000566456 0.001232432 0.000000592 7 1 -0.001353745 -0.000122271 0.000001726 8 1 -0.000380959 -0.000625839 0.000003863 9 6 0.001230100 -0.000433451 0.000021385 10 1 0.001177973 0.000146339 -0.001113133 11 1 0.001175414 0.000160287 0.001102062 12 6 0.000990209 -0.000852940 -0.000017235 13 1 0.000455638 -0.001099464 -0.001103904 14 1 0.000456637 -0.001093969 0.001113220 ------------------------------------------------------------------- Cartesian Forces: Max 0.006024909 RMS 0.002031656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008144165 RMS 0.001660058 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.39D-04 DEPred=-8.61D-04 R= 6.26D-01 SS= 1.41D+00 RLast= 6.58D-02 DXNew= 1.1405D+00 1.9743D-01 Trust test= 6.26D-01 RLast= 6.58D-02 DXMaxT set to 6.78D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04601 0.04799 0.06592 Eigenvalues --- 0.06773 0.10546 0.10575 0.10635 0.12870 Eigenvalues --- 0.13956 0.16000 0.16000 0.16006 0.21796 Eigenvalues --- 0.22000 0.22005 0.33612 0.33719 0.33721 Eigenvalues --- 0.33893 0.37230 0.37230 0.37230 0.37902 Eigenvalues --- 0.42225 0.44247 0.46443 0.46448 0.56110 Eigenvalues --- 0.83348 RFO step: Lambda=-8.48659365D-05 EMin= 2.15243349D-02 Quartic linear search produced a step of -0.26980. Iteration 1 RMS(Cart)= 0.00373485 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54621 -0.00809 -0.00842 -0.00095 -0.00937 2.53684 R2 2.08197 -0.00073 -0.00178 0.00062 -0.00116 2.08081 R3 2.80510 -0.00357 -0.00085 -0.00409 -0.00494 2.80016 R4 2.73985 -0.00315 -0.00461 0.00007 -0.00454 2.73531 R5 2.08128 -0.00134 -0.00048 -0.00227 -0.00274 2.07854 R6 2.54629 -0.00814 -0.00847 -0.00099 -0.00946 2.53683 R7 2.08129 -0.00135 -0.00048 -0.00227 -0.00275 2.07854 R8 2.08198 -0.00073 -0.00179 0.00062 -0.00117 2.08081 R9 2.80509 -0.00356 -0.00085 -0.00408 -0.00493 2.80016 R10 2.13099 -0.00160 0.00087 -0.00420 -0.00333 2.12767 R11 2.13093 -0.00159 0.00087 -0.00418 -0.00331 2.12763 R12 2.88013 -0.00332 -0.00241 -0.00096 -0.00337 2.87676 R13 2.13094 -0.00160 0.00088 -0.00419 -0.00332 2.12763 R14 2.13099 -0.00160 0.00087 -0.00419 -0.00332 2.12767 A1 2.11623 0.00020 -0.00458 0.00496 0.00038 2.11661 A2 2.15519 -0.00035 0.00027 -0.00218 -0.00192 2.15327 A3 2.01177 0.00014 0.00431 -0.00277 0.00154 2.01331 A4 2.10487 0.00071 0.00093 0.00079 0.00171 2.10658 A5 2.12468 -0.00017 -0.00358 0.00311 -0.00047 2.12421 A6 2.05364 -0.00054 0.00265 -0.00390 -0.00124 2.05240 A7 2.10488 0.00071 0.00093 0.00078 0.00170 2.10658 A8 2.05362 -0.00054 0.00266 -0.00388 -0.00122 2.05240 A9 2.12469 -0.00017 -0.00359 0.00311 -0.00048 2.12421 A10 2.11625 0.00019 -0.00460 0.00495 0.00035 2.11660 A11 2.15517 -0.00034 0.00028 -0.00218 -0.00190 2.15327 A12 2.01176 0.00014 0.00432 -0.00277 0.00155 2.01332 A13 1.88587 0.00015 0.00028 -0.00083 -0.00055 1.88532 A14 1.88591 0.00016 0.00036 -0.00082 -0.00046 1.88545 A15 2.02314 -0.00038 -0.00120 0.00139 0.00019 2.02333 A16 1.85375 0.00014 0.00101 0.00102 0.00203 1.85578 A17 1.90385 -0.00001 -0.00012 -0.00031 -0.00043 1.90342 A18 1.90399 -0.00002 -0.00013 -0.00045 -0.00058 1.90340 A19 2.02312 -0.00036 -0.00119 0.00141 0.00022 2.02334 A20 1.88597 0.00015 0.00034 -0.00085 -0.00051 1.88547 A21 1.88582 0.00015 0.00029 -0.00081 -0.00052 1.88531 A22 1.90396 -0.00002 -0.00013 -0.00042 -0.00056 1.90340 A23 1.90389 -0.00002 -0.00012 -0.00035 -0.00047 1.90342 A24 1.85375 0.00014 0.00101 0.00102 0.00203 1.85578 D1 -3.14146 0.00000 0.00004 -0.00005 -0.00001 -3.14147 D2 0.00019 0.00000 0.00004 -0.00016 -0.00012 0.00007 D3 -0.00015 0.00000 0.00000 0.00007 0.00008 -0.00007 D4 3.14150 0.00000 0.00001 -0.00004 -0.00003 3.14146 D5 -2.14136 0.00016 0.00074 0.00013 0.00087 -2.14049 D6 2.14298 -0.00017 -0.00077 -0.00023 -0.00099 2.14198 D7 0.00071 0.00000 -0.00004 0.00004 0.00001 0.00071 D8 0.99997 0.00016 0.00070 0.00025 0.00095 1.00091 D9 -0.99888 -0.00016 -0.00080 -0.00011 -0.00091 -0.99980 D10 -3.14115 0.00001 -0.00007 0.00016 0.00009 -3.14107 D11 -0.00009 0.00000 0.00003 -0.00016 -0.00014 -0.00022 D12 3.14146 0.00000 0.00003 -0.00013 -0.00010 3.14137 D13 3.14146 0.00000 0.00002 -0.00006 -0.00003 3.14142 D14 -0.00018 0.00000 0.00003 -0.00002 0.00001 -0.00017 D15 3.14159 0.00000 0.00002 -0.00002 0.00000 3.14159 D16 -0.00031 0.00000 -0.00003 0.00014 0.00011 -0.00019 D17 0.00004 0.00000 0.00002 -0.00006 -0.00004 0.00000 D18 3.14133 0.00000 -0.00003 0.00010 0.00007 3.14140 D19 0.00086 0.00000 -0.00001 -0.00002 -0.00003 0.00083 D20 2.14313 -0.00016 -0.00074 -0.00026 -0.00101 2.14212 D21 -2.14120 0.00016 0.00076 0.00009 0.00085 -2.14035 D22 -3.14102 0.00000 -0.00006 0.00013 0.00008 -3.14095 D23 -0.99875 -0.00016 -0.00079 -0.00011 -0.00090 -0.99965 D24 1.00010 0.00016 0.00071 0.00024 0.00095 1.00105 D25 -0.00100 0.00000 0.00004 -0.00007 -0.00003 -0.00103 D26 -2.13377 0.00007 0.00054 0.00039 0.00092 -2.13285 D27 2.13152 -0.00007 -0.00052 -0.00041 -0.00093 2.13058 D28 2.13157 -0.00008 -0.00054 -0.00042 -0.00096 2.13061 D29 -0.00121 0.00000 -0.00004 0.00004 0.00000 -0.00121 D30 -2.01910 -0.00015 -0.00110 -0.00076 -0.00186 -2.02096 D31 -2.13372 0.00007 0.00052 0.00038 0.00091 -2.13282 D32 2.01669 0.00015 0.00102 0.00084 0.00186 2.01855 D33 -0.00120 0.00000 -0.00004 0.00004 0.00000 -0.00120 Item Value Threshold Converged? Maximum Force 0.008144 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.013050 0.001800 NO RMS Displacement 0.003735 0.001200 NO Predicted change in Energy=-1.245333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760924 0.427645 -0.017808 2 6 0 -0.418583 0.443935 -0.017395 3 6 0 0.305213 1.697435 -0.017447 4 6 0 -0.351726 2.868143 -0.018166 5 1 0 -2.321067 -0.520355 -0.017654 6 1 0 0.170836 -0.484720 -0.016954 7 1 0 1.404155 1.651200 -0.016877 8 1 0 0.189303 3.827178 -0.018211 9 6 0 -2.590991 1.655108 -0.018248 10 1 0 -3.264774 1.620278 0.883130 11 1 0 -3.265372 1.619375 -0.919117 12 6 0 -1.829760 2.973428 -0.019185 13 1 0 -2.136819 3.575869 0.881045 14 1 0 -2.135551 3.573880 -0.921199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342439 0.000000 3 C 2.425137 1.447461 0.000000 4 C 2.818132 2.425130 1.342433 0.000000 5 H 1.101119 2.132909 3.437432 3.919211 0.000000 6 H 2.136377 1.099916 2.186289 3.393340 2.492158 7 H 3.393349 2.186290 1.099915 2.136369 4.311952 8 H 3.919211 3.437421 2.132895 1.101119 5.020259 9 C 1.481781 2.487226 2.896513 2.546715 2.192144 10 H 2.120289 3.208664 3.682634 3.294745 2.506851 11 H 2.120364 3.209201 3.683501 3.295522 2.506550 12 C 2.546713 2.896508 2.487221 1.481780 3.528158 13 H 3.295534 3.683550 3.209255 2.120380 4.197696 14 H 3.294731 3.682580 3.208604 2.120275 4.196852 6 7 8 9 10 6 H 0.000000 7 H 2.466420 0.000000 8 H 4.311938 2.492138 0.000000 9 C 3.493787 3.995148 3.528162 0.000000 10 H 4.128508 4.754983 4.196841 1.125912 0.000000 11 H 4.129000 4.756000 4.197714 1.125892 1.802248 12 C 3.995144 3.493781 2.192147 1.522314 2.168974 13 H 4.756054 4.129057 2.506523 2.168945 2.257570 14 H 4.754925 4.128440 2.506889 2.168971 2.889171 11 12 13 14 11 H 0.000000 12 C 2.168944 0.000000 13 H 2.888266 1.125893 0.000000 14 H 2.257563 1.125913 1.802245 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.124890 1.409074 0.000097 2 6 0 1.279246 0.723795 0.000142 3 6 0 1.279320 -0.723666 -0.000114 4 6 0 0.125039 -1.409058 -0.000144 5 1 0 0.113793 2.510137 0.000170 6 1 0 2.254026 1.233323 0.000319 7 1 0 2.254150 -1.233097 -0.000282 8 1 0 0.114066 -2.510122 -0.000338 9 6 0 -1.207701 0.761095 -0.000297 10 1 0 -1.773327 1.128342 -0.901893 11 1 0 -1.774337 1.129040 0.900354 12 6 0 -1.207618 -0.761219 0.000317 13 1 0 -1.774288 -1.129228 -0.900288 14 1 0 -1.773138 -1.128522 0.901957 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1410745 5.0131300 2.6244421 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5689355708 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.279621570104E-01 A.U. after 13 cycles Convg = 0.7510D-08 -V/T = 1.0014 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 0.000567708 0.000216201 0.000003954 2 6 -0.000661790 -0.000269256 0.000001383 3 6 -0.000095204 0.000699196 -0.000000649 4 6 0.000093518 -0.000591921 -0.000002743 5 1 -0.000161424 0.000130035 -0.000004014 6 1 0.000257823 0.000096289 -0.000001730 7 1 0.000046279 -0.000272186 0.000002137 8 1 -0.000194006 0.000076352 0.000001571 9 6 -0.000098909 0.000176566 0.000009323 10 1 0.000232874 0.000141494 -0.000208590 11 1 0.000229847 0.000140221 0.000203027 12 6 -0.000204750 -0.000001049 -0.000008957 13 1 -0.000004975 -0.000270144 -0.000203118 14 1 -0.000006993 -0.000271798 0.000208407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699196 RMS 0.000245005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000786937 RMS 0.000168433 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.34D-04 DEPred=-1.25D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 1.92D-02 DXNew= 1.1405D+00 5.7646D-02 Trust test= 1.07D+00 RLast= 1.92D-02 DXMaxT set to 6.78D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04604 0.04802 0.06595 Eigenvalues --- 0.06743 0.10544 0.10572 0.10654 0.12868 Eigenvalues --- 0.13248 0.15973 0.16000 0.16000 0.21958 Eigenvalues --- 0.22000 0.22009 0.33676 0.33719 0.33722 Eigenvalues --- 0.34028 0.37187 0.37230 0.37230 0.37231 Eigenvalues --- 0.42221 0.44186 0.46448 0.47250 0.55090 Eigenvalues --- 0.79476 RFO step: Lambda=-6.25955372D-06 EMin= 2.15243343D-02 Quartic linear search produced a step of 0.06076. Iteration 1 RMS(Cart)= 0.00103118 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53684 -0.00038 -0.00057 -0.00020 -0.00077 2.53607 R2 2.08081 -0.00003 -0.00007 0.00003 -0.00004 2.08078 R3 2.80016 -0.00017 -0.00030 0.00027 -0.00003 2.80013 R4 2.73531 0.00006 -0.00028 0.00071 0.00044 2.73574 R5 2.07854 0.00006 -0.00017 0.00028 0.00012 2.07866 R6 2.53683 -0.00037 -0.00057 -0.00018 -0.00075 2.53608 R7 2.07854 0.00006 -0.00017 0.00029 0.00012 2.07866 R8 2.08081 -0.00003 -0.00007 0.00004 -0.00003 2.08078 R9 2.80016 -0.00017 -0.00030 0.00027 -0.00003 2.80013 R10 2.12767 -0.00031 -0.00020 -0.00057 -0.00077 2.12689 R11 2.12763 -0.00030 -0.00020 -0.00055 -0.00075 2.12687 R12 2.87676 -0.00079 -0.00020 -0.00083 -0.00103 2.87572 R13 2.12763 -0.00031 -0.00020 -0.00056 -0.00076 2.12687 R14 2.12767 -0.00031 -0.00020 -0.00057 -0.00077 2.12690 A1 2.11661 0.00018 0.00002 0.00134 0.00137 2.11797 A2 2.15327 0.00006 -0.00012 0.00040 0.00028 2.15355 A3 2.01331 -0.00024 0.00009 -0.00174 -0.00165 2.01166 A4 2.10658 -0.00010 0.00010 -0.00033 -0.00023 2.10636 A5 2.12421 0.00033 -0.00003 0.00212 0.00209 2.12630 A6 2.05240 -0.00023 -0.00008 -0.00179 -0.00187 2.05053 A7 2.10658 -0.00010 0.00010 -0.00033 -0.00022 2.10636 A8 2.05240 -0.00023 -0.00007 -0.00180 -0.00187 2.05053 A9 2.12421 0.00033 -0.00003 0.00212 0.00210 2.12630 A10 2.11660 0.00019 0.00002 0.00136 0.00138 2.11798 A11 2.15327 0.00006 -0.00012 0.00039 0.00027 2.15354 A12 2.01332 -0.00024 0.00009 -0.00175 -0.00165 2.01166 A13 1.88532 0.00007 -0.00003 0.00076 0.00073 1.88606 A14 1.88545 0.00007 -0.00003 0.00073 0.00070 1.88615 A15 2.02333 0.00004 0.00001 -0.00006 -0.00005 2.02328 A16 1.85578 0.00006 0.00012 0.00041 0.00054 1.85632 A17 1.90342 -0.00012 -0.00003 -0.00088 -0.00091 1.90252 A18 1.90340 -0.00012 -0.00004 -0.00089 -0.00093 1.90247 A19 2.02334 0.00004 0.00001 -0.00007 -0.00005 2.02328 A20 1.88547 0.00007 -0.00003 0.00073 0.00069 1.88616 A21 1.88531 0.00007 -0.00003 0.00077 0.00074 1.88604 A22 1.90340 -0.00012 -0.00003 -0.00089 -0.00092 1.90248 A23 1.90342 -0.00012 -0.00003 -0.00088 -0.00091 1.90251 A24 1.85578 0.00006 0.00012 0.00042 0.00054 1.85632 D1 -3.14147 0.00000 0.00000 -0.00007 -0.00007 -3.14153 D2 0.00007 0.00000 -0.00001 -0.00003 -0.00004 0.00003 D3 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00007 D4 3.14146 0.00000 0.00000 0.00004 0.00004 3.14150 D5 -2.14049 0.00007 0.00005 0.00064 0.00069 -2.13980 D6 2.14198 -0.00007 -0.00006 -0.00061 -0.00067 2.14132 D7 0.00071 0.00000 0.00000 0.00004 0.00004 0.00075 D8 1.00091 0.00007 0.00006 0.00070 0.00076 1.00167 D9 -0.99980 -0.00007 -0.00006 -0.00054 -0.00060 -1.00039 D10 -3.14107 0.00000 0.00001 0.00010 0.00011 -3.14096 D11 -0.00022 0.00000 -0.00001 -0.00004 -0.00005 -0.00027 D12 3.14137 0.00000 -0.00001 -0.00005 -0.00006 3.14131 D13 3.14142 0.00000 0.00000 -0.00008 -0.00008 3.14135 D14 -0.00017 0.00000 0.00000 -0.00009 -0.00009 -0.00026 D15 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D16 -0.00019 0.00000 0.00001 0.00004 0.00005 -0.00015 D17 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 3.14140 0.00000 0.00000 0.00005 0.00005 3.14145 D19 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D20 2.14212 -0.00007 -0.00006 -0.00064 -0.00070 2.14142 D21 -2.14035 0.00007 0.00005 0.00060 0.00065 -2.13970 D22 -3.14095 0.00000 0.00000 0.00006 0.00006 -3.14089 D23 -0.99965 -0.00007 -0.00005 -0.00059 -0.00064 -1.00029 D24 1.00105 0.00007 0.00006 0.00066 0.00072 1.00177 D25 -0.00103 0.00000 0.00000 -0.00004 -0.00004 -0.00107 D26 -2.13285 -0.00003 0.00006 -0.00024 -0.00019 -2.13304 D27 2.13058 0.00003 -0.00006 0.00023 0.00018 2.13076 D28 2.13061 0.00003 -0.00006 0.00023 0.00017 2.13078 D29 -0.00121 0.00000 0.00000 0.00003 0.00003 -0.00118 D30 -2.02096 0.00006 -0.00011 0.00050 0.00039 -2.02057 D31 -2.13282 -0.00003 0.00005 -0.00025 -0.00019 -2.13301 D32 2.01855 -0.00005 0.00011 -0.00046 -0.00034 2.01820 D33 -0.00120 0.00000 0.00000 0.00002 0.00002 -0.00118 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.003727 0.001800 NO RMS Displacement 0.001031 0.001200 YES Predicted change in Energy=-3.579222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760563 0.427844 -0.017794 2 6 0 -0.418628 0.443823 -0.017390 3 6 0 0.305285 1.697523 -0.017432 4 6 0 -0.351720 2.867738 -0.018190 5 1 0 -2.322206 -0.519246 -0.017711 6 1 0 0.172555 -0.483783 -0.016992 7 1 0 1.404203 1.649228 -0.016814 8 1 0 0.187764 3.827623 -0.018212 9 6 0 -2.590684 1.655248 -0.018222 10 1 0 -3.264025 1.621463 0.883016 11 1 0 -3.264645 1.620531 -0.918947 12 6 0 -1.829732 2.973097 -0.019207 13 1 0 -2.137442 3.574663 0.880885 14 1 0 -2.136223 3.572646 -0.921075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342030 0.000000 3 C 2.424833 1.447693 0.000000 4 C 2.817432 2.424838 1.342036 0.000000 5 H 1.101100 2.133333 3.437699 3.918478 0.000000 6 H 2.137291 1.099978 2.185341 3.392280 2.495013 7 H 3.392275 2.185341 1.099979 2.137297 4.311427 8 H 3.918479 3.437705 2.133339 1.101101 5.019484 9 C 1.481763 2.487042 2.896278 2.546191 2.191005 10 H 2.120515 3.208403 3.681925 3.293462 2.506185 11 H 2.120575 3.208934 3.682806 3.294240 2.505805 12 C 2.546194 2.896281 2.487045 1.481762 3.526896 13 H 3.294257 3.682849 3.208978 2.120585 4.195438 14 H 3.293451 3.681890 3.208367 2.120506 4.194548 6 7 8 9 10 6 H 0.000000 7 H 2.463066 0.000000 8 H 4.311433 2.495021 0.000000 9 C 3.494417 3.994892 3.526895 0.000000 10 H 4.129426 4.754242 4.194544 1.125504 0.000000 11 H 4.129892 4.755293 4.195438 1.125493 1.801963 12 C 3.994895 3.494420 2.191005 1.521767 2.167514 13 H 4.755340 4.129941 2.505783 2.167481 2.254814 14 H 4.754203 4.129388 2.506210 2.167508 2.886832 11 12 13 14 11 H 0.000000 12 C 2.167474 0.000000 13 H 2.885934 1.125492 0.000000 14 H 2.254793 1.125505 1.801962 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.125133 -1.408711 0.000092 2 6 0 -1.279232 -0.723800 0.000145 3 6 0 -1.279178 0.723893 -0.000127 4 6 0 -0.125025 1.408721 -0.000124 5 1 0 -0.112381 -2.509736 0.000241 6 1 0 -2.255061 -1.231451 0.000370 7 1 0 -2.254971 1.231614 -0.000343 8 1 0 -0.112191 2.509747 -0.000347 9 6 0 1.207533 -0.760928 -0.000322 10 1 0 1.773264 -1.127104 -0.901777 11 1 0 1.774282 -1.127830 0.900185 12 6 0 1.207592 0.760839 0.000333 13 1 0 1.774419 1.127709 -0.900136 14 1 0 1.773302 1.126963 0.901825 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439772 5.0132549 2.6252045 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5815462013 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879026. SCF Done: E(RAM1) = 0.279581171090E-01 A.U. after 13 cycles Convg = 0.7154D-08 -V/T = 1.0014 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 -0.000027024 0.000049359 -0.000000058 2 6 -0.000100948 -0.000176273 0.000000262 3 6 0.000099960 0.000181663 0.000000480 4 6 -0.000052085 -0.000007050 0.000000178 5 1 -0.000046228 0.000012001 -0.000001150 6 1 0.000057254 0.000023179 -0.000000745 7 1 0.000007981 -0.000060733 0.000001040 8 1 -0.000033616 0.000033154 -0.000000136 9 6 0.000004915 0.000055295 0.000003114 10 1 0.000038076 -0.000013400 -0.000014753 11 1 0.000035901 -0.000014661 0.000013734 12 6 -0.000045631 -0.000032200 -0.000004043 13 1 0.000030907 -0.000024489 -0.000013228 14 1 0.000030537 -0.000025845 0.000015306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181663 RMS 0.000052462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000154213 RMS 0.000032963 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.04D-06 DEPred=-3.58D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 6.34D-03 DXNew= 1.1405D+00 1.9006D-02 Trust test= 1.13D+00 RLast= 6.34D-03 DXMaxT set to 6.78D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.04605 0.04804 0.06598 Eigenvalues --- 0.06693 0.10540 0.10569 0.11116 0.11353 Eigenvalues --- 0.12868 0.15916 0.16000 0.16000 0.22000 Eigenvalues --- 0.22010 0.22098 0.33719 0.33720 0.33739 Eigenvalues --- 0.34115 0.37180 0.37230 0.37230 0.37242 Eigenvalues --- 0.42220 0.43530 0.46448 0.48261 0.53286 Eigenvalues --- 0.80562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.58427854D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14999 -0.14999 Iteration 1 RMS(Cart)= 0.00026339 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53607 0.00003 -0.00012 0.00007 -0.00005 2.53602 R2 2.08078 0.00001 -0.00001 0.00005 0.00004 2.08082 R3 2.80013 -0.00006 -0.00001 -0.00010 -0.00010 2.80003 R4 2.73574 0.00015 0.00007 0.00038 0.00045 2.73619 R5 2.07866 0.00001 0.00002 0.00000 0.00001 2.07867 R6 2.53608 0.00003 -0.00011 0.00004 -0.00007 2.53601 R7 2.07866 0.00001 0.00002 -0.00001 0.00001 2.07867 R8 2.08078 0.00001 -0.00001 0.00004 0.00004 2.08082 R9 2.80013 -0.00006 0.00000 -0.00009 -0.00010 2.80003 R10 2.12689 -0.00003 -0.00012 0.00000 -0.00012 2.12678 R11 2.12687 -0.00003 -0.00011 0.00001 -0.00011 2.12677 R12 2.87572 -0.00008 -0.00016 0.00002 -0.00013 2.87559 R13 2.12687 -0.00003 -0.00011 0.00001 -0.00011 2.12676 R14 2.12690 -0.00003 -0.00012 0.00000 -0.00012 2.12678 A1 2.11797 0.00005 0.00020 0.00023 0.00044 2.11841 A2 2.15355 -0.00001 0.00004 -0.00004 0.00000 2.15355 A3 2.01166 -0.00004 -0.00025 -0.00019 -0.00044 2.01123 A4 2.10636 -0.00003 -0.00003 -0.00003 -0.00007 2.10629 A5 2.12630 0.00008 0.00031 0.00029 0.00060 2.12690 A6 2.05053 -0.00005 -0.00028 -0.00026 -0.00054 2.04999 A7 2.10636 -0.00003 -0.00003 -0.00003 -0.00007 2.10629 A8 2.05053 -0.00005 -0.00028 -0.00025 -0.00053 2.05000 A9 2.12630 0.00008 0.00031 0.00028 0.00060 2.12690 A10 2.11798 0.00005 0.00021 0.00023 0.00043 2.11841 A11 2.15354 -0.00001 0.00004 -0.00004 0.00000 2.15355 A12 2.01166 -0.00004 -0.00025 -0.00019 -0.00044 2.01123 A13 1.88606 -0.00002 0.00011 -0.00026 -0.00015 1.88590 A14 1.88615 -0.00002 0.00011 -0.00028 -0.00017 1.88597 A15 2.02328 0.00004 -0.00001 0.00007 0.00006 2.02335 A16 1.85632 0.00002 0.00008 0.00011 0.00019 1.85651 A17 1.90252 0.00000 -0.00014 0.00018 0.00004 1.90256 A18 1.90247 0.00000 -0.00014 0.00018 0.00005 1.90252 A19 2.02328 0.00004 -0.00001 0.00007 0.00007 2.02335 A20 1.88616 -0.00002 0.00010 -0.00028 -0.00018 1.88598 A21 1.88604 -0.00002 0.00011 -0.00026 -0.00015 1.88589 A22 1.90248 0.00000 -0.00014 0.00018 0.00004 1.90253 A23 1.90251 0.00000 -0.00014 0.00018 0.00004 1.90255 A24 1.85632 0.00002 0.00008 0.00011 0.00019 1.85651 D1 -3.14153 0.00000 -0.00001 0.00000 -0.00001 -3.14154 D2 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00003 D3 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00006 D4 3.14150 0.00000 0.00001 0.00000 0.00001 3.14151 D5 -2.13980 0.00000 0.00010 -0.00005 0.00005 -2.13975 D6 2.14132 0.00000 -0.00010 0.00010 0.00000 2.14132 D7 0.00075 0.00000 0.00001 0.00003 0.00003 0.00078 D8 1.00167 0.00000 0.00011 -0.00005 0.00007 1.00174 D9 -1.00039 0.00000 -0.00009 0.00010 0.00001 -1.00038 D10 -3.14096 0.00000 0.00002 0.00003 0.00004 -3.14092 D11 -0.00027 0.00000 -0.00001 -0.00003 -0.00004 -0.00031 D12 3.14131 0.00000 -0.00001 -0.00002 -0.00003 3.14128 D13 3.14135 0.00000 -0.00001 -0.00003 -0.00004 3.14130 D14 -0.00026 0.00000 -0.00001 -0.00002 -0.00004 -0.00029 D15 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D16 -0.00015 0.00000 0.00001 0.00003 0.00003 -0.00011 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 3.14145 0.00000 0.00001 0.00002 0.00003 3.14148 D19 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D20 2.14142 0.00000 -0.00011 0.00007 -0.00004 2.14139 D21 -2.13970 0.00000 0.00010 -0.00008 0.00002 -2.13968 D22 -3.14089 0.00000 0.00001 0.00001 0.00002 -3.14087 D23 -1.00029 0.00000 -0.00010 0.00008 -0.00002 -1.00031 D24 1.00177 0.00000 0.00011 -0.00007 0.00003 1.00180 D25 -0.00107 0.00000 -0.00001 -0.00003 -0.00004 -0.00111 D26 -2.13304 0.00001 -0.00003 0.00015 0.00012 -2.13292 D27 2.13076 -0.00001 0.00003 -0.00018 -0.00015 2.13060 D28 2.13078 -0.00001 0.00003 -0.00019 -0.00016 2.13062 D29 -0.00118 0.00000 0.00000 -0.00001 -0.00001 -0.00119 D30 -2.02057 -0.00002 0.00006 -0.00034 -0.00028 -2.02085 D31 -2.13301 0.00001 -0.00003 0.00014 0.00011 -2.13290 D32 2.01820 0.00002 -0.00005 0.00032 0.00027 2.01847 D33 -0.00118 0.00000 0.00000 -0.00001 -0.00001 -0.00119 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.866438D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1011 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4818 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4477 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.1 -DE/DX = 0.0 ! ! R6 R(3,4) 1.342 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1 -DE/DX = 0.0 ! ! R8 R(4,8) 1.1011 -DE/DX = 0.0 ! ! R9 R(4,12) 1.4818 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.1255 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1255 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5218 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1255 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1255 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.351 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 123.3891 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.2599 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6853 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.828 -DE/DX = 0.0001 ! ! A6 A(3,2,6) 117.4867 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6853 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.4866 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.8281 -DE/DX = 0.0001 ! ! A10 A(3,4,8) 121.3511 -DE/DX = 0.0001 ! ! A11 A(3,4,12) 123.389 -DE/DX = 0.0 ! ! A12 A(8,4,12) 115.2599 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.063 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.0683 -DE/DX = 0.0 ! ! A15 A(1,9,12) 115.9257 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.3592 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0062 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0037 -DE/DX = 0.0 ! ! A19 A(4,12,9) 115.9255 -DE/DX = 0.0 ! ! A20 A(4,12,13) 108.0691 -DE/DX = 0.0 ! ! A21 A(4,12,14) 108.0623 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.0043 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.0056 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.3591 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -179.9966 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.0019 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.0038 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 179.9947 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -122.6017 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) 122.6885 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) 0.043 -DE/DX = 0.0 ! ! D8 D(5,1,9,10) 57.3916 -DE/DX = 0.0 ! ! D9 D(5,1,9,11) -57.3183 -DE/DX = 0.0 ! ! D10 D(5,1,9,12) -179.9638 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0156 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 179.9839 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) 179.9859 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -0.0147 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) -180.0011 -DE/DX = 0.0 ! ! D16 D(2,3,4,12) -0.0085 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -0.0005 -DE/DX = 0.0 ! ! D18 D(7,3,4,12) 179.9921 -DE/DX = 0.0 ! ! D19 D(3,4,12,9) 0.0475 -DE/DX = 0.0 ! ! D20 D(3,4,12,13) 122.6944 -DE/DX = 0.0 ! ! D21 D(3,4,12,14) -122.5958 -DE/DX = 0.0 ! ! D22 D(8,4,12,9) -179.9595 -DE/DX = 0.0 ! ! D23 D(8,4,12,13) -57.3126 -DE/DX = 0.0 ! ! D24 D(8,4,12,14) 57.3972 -DE/DX = 0.0 ! ! D25 D(1,9,12,4) -0.0614 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) -122.2142 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) 122.0835 -DE/DX = 0.0 ! ! D28 D(10,9,12,4) 122.0849 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -0.0679 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -115.7702 -DE/DX = 0.0 ! ! D31 D(11,9,12,4) -122.2127 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 115.6346 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -0.0678 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.760563 0.427844 -0.017794 2 6 0 -0.418628 0.443823 -0.017390 3 6 0 0.305285 1.697523 -0.017432 4 6 0 -0.351720 2.867738 -0.018190 5 1 0 -2.322206 -0.519246 -0.017711 6 1 0 0.172555 -0.483783 -0.016992 7 1 0 1.404203 1.649228 -0.016814 8 1 0 0.187764 3.827623 -0.018212 9 6 0 -2.590684 1.655248 -0.018222 10 1 0 -3.264025 1.621463 0.883016 11 1 0 -3.264645 1.620531 -0.918947 12 6 0 -1.829732 2.973097 -0.019207 13 1 0 -2.137442 3.574663 0.880885 14 1 0 -2.136223 3.572646 -0.921075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342030 0.000000 3 C 2.424833 1.447693 0.000000 4 C 2.817432 2.424838 1.342036 0.000000 5 H 1.101100 2.133333 3.437699 3.918478 0.000000 6 H 2.137291 1.099978 2.185341 3.392280 2.495013 7 H 3.392275 2.185341 1.099979 2.137297 4.311427 8 H 3.918479 3.437705 2.133339 1.101101 5.019484 9 C 1.481763 2.487042 2.896278 2.546191 2.191005 10 H 2.120515 3.208403 3.681925 3.293462 2.506185 11 H 2.120575 3.208934 3.682806 3.294240 2.505805 12 C 2.546194 2.896281 2.487045 1.481762 3.526896 13 H 3.294257 3.682849 3.208978 2.120585 4.195438 14 H 3.293451 3.681890 3.208367 2.120506 4.194548 6 7 8 9 10 6 H 0.000000 7 H 2.463066 0.000000 8 H 4.311433 2.495021 0.000000 9 C 3.494417 3.994892 3.526895 0.000000 10 H 4.129426 4.754242 4.194544 1.125504 0.000000 11 H 4.129892 4.755293 4.195438 1.125493 1.801963 12 C 3.994895 3.494420 2.191005 1.521767 2.167514 13 H 4.755340 4.129941 2.505783 2.167481 2.254814 14 H 4.754203 4.129388 2.506210 2.167508 2.886832 11 12 13 14 11 H 0.000000 12 C 2.167474 0.000000 13 H 2.885934 1.125492 0.000000 14 H 2.254793 1.125505 1.801962 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.125133 -1.408711 0.000092 2 6 0 -1.279232 -0.723800 0.000145 3 6 0 -1.279178 0.723893 -0.000127 4 6 0 -0.125025 1.408721 -0.000124 5 1 0 -0.112381 -2.509736 0.000241 6 1 0 -2.255061 -1.231451 0.000370 7 1 0 -2.254971 1.231614 -0.000343 8 1 0 -0.112191 2.509747 -0.000347 9 6 0 1.207533 -0.760928 -0.000322 10 1 0 1.773264 -1.127104 -0.901777 11 1 0 1.774282 -1.127830 0.900185 12 6 0 1.207592 0.760839 0.000333 13 1 0 1.774419 1.127709 -0.900136 14 1 0 1.773302 1.126963 0.901825 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439772 5.0132549 2.6252045 ********************************************************************** 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) Virtual (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 -- -1.41828 -1.15926 -1.15912 -0.87923 -0.83146 Alpha occ. eigenvalues -- -0.63818 -0.60793 -0.57504 -0.55090 -0.51306 Alpha occ. eigenvalues -- -0.49033 -0.45797 -0.43045 -0.42039 -0.41933 Alpha occ. eigenvalues -- -0.32074 Alpha virt. eigenvalues -- 0.01692 0.08306 0.14069 0.14202 0.14624 Alpha virt. eigenvalues -- 0.15706 0.16135 0.16395 0.17317 0.17705 Alpha virt. eigenvalues -- 0.18064 0.19097 0.19315 0.21425 0.21479 Alpha virt. eigenvalues -- 0.22622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154028 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139193 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.139194 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154029 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878268 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873053 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873053 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878268 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127737 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913859 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913861 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127737 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913860 0.000000 14 H 0.000000 0.913859 Mulliken atomic charges: 1 1 C -0.154028 2 C -0.139193 3 C -0.139194 4 C -0.154029 5 H 0.121732 6 H 0.126947 7 H 0.126947 8 H 0.121732 9 C -0.127737 10 H 0.086141 11 H 0.086139 12 C -0.127737 13 H 0.086140 14 H 0.086141 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032297 2 C -0.012247 3 C -0.012247 4 C -0.032297 9 C 0.044543 12 C 0.044543 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4558 Y= 0.0000 Z= 0.0000 Tot= 0.4558 N-N= 1.315815462013D+02 E-N=-2.211789996197D+02 KE=-2.018481469607D+01 1|1|UNPC-CHWS-280|FOpt|RAM1|ZDO|C6H8|MW1008|10-Nov-2011|0||# opt am1 g eom=connectivity||Title Card Required||0,1|C,-1.7605634259,0.427843751 8,-0.017794479|C,-0.418628184,0.4438232627,-0.0173902507|C,0.305285263 5,1.6975234286,-0.0174321439|C,-0.3517204322,2.8677381311,-0.018189832 1|H,-2.3222061067,-0.519245507,-0.0177113813|H,0.1725551898,-0.4837833 625,-0.0169924032|H,1.4042030355,1.6492276839,-0.0168138257|H,0.187764 0246,3.8276229644,-0.0182122778|C,-2.5906840599,1.6552484232,-0.018221 5718|H,-3.2640252047,1.6214627951,0.8830156581|H,-3.2646447539,1.62053 12067,-0.9189467499|C,-1.8297319975,2.9730974406,-0.0192065126|H,-2.13 74415519,3.5746627429,0.8808854266|H,-2.1362229567,3.5726461184,-0.921 0749567||Version=IA32W-G09RevB.01|State=1-A|HF=0.0279581|RMSD=7.154e-0 09|RMSF=5.246e-005|Dipole=-0.1552895,0.0896675,-0.0000934|PG=C01 [X(C6 H8)]||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 13:13:16 2011.