Entering Link 1 = C:\G09W\l1.exe PID= 1208. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Ethene\Edit_ethene\Ethene_CN_AM1_opt_freq.ch k -------------- # opt freq am1 -------------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 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; ------------------------------------ Ethene CN AM1 optimisation frequency ------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.5082 0.80328 0. C -0.18228 0.80328 0. H -2.10178 1.72485 -0.06752 H 0.41134 1.72482 0.06754 C -2.34057 -0.48893 0.09464 N -2.96756 -1.46227 0.16592 C 0.65005 -0.48895 -0.0947 N 1.277 -1.46232 -0.16603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,5) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.0983 estimate D2E/DX2 ! ! R5 R(2,7) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.16 estimate D2E/DX2 ! ! R7 R(7,8) 1.16 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,5) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,5) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,7) 122.7159 estimate D2E/DX2 ! ! A6 A(4,2,7) 114.5661 estimate D2E/DX2 ! ! A7 L(1,5,6,8,-1) 180.0 estimate D2E/DX2 ! ! A8 L(2,7,8,6,-1) 180.0 estimate D2E/DX2 ! ! A9 L(1,5,6,8,-2) 180.0 estimate D2E/DX2 ! ! A10 L(2,7,8,6,-2) 180.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 8.3818 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -171.6186 estimate D2E/DX2 ! ! D3 D(5,1,2,4) -171.6196 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 8.38 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508197 0.803279 0.000000 2 6 0 -0.182281 0.803279 0.000000 3 1 0 -2.101782 1.724847 -0.067516 4 1 0 0.411335 1.724821 0.067540 5 6 0 -2.340573 -0.488926 0.094638 6 7 0 -2.967559 -1.462275 0.165924 7 6 0 0.650050 -0.488951 -0.094698 8 7 0 1.277000 -1.462319 -0.166028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 2.130353 1.098263 2.516743 0.000000 5 C 1.540000 2.517335 2.232511 3.531913 0.000000 6 N 2.700000 3.594167 3.310862 4.645878 1.160000 7 C 2.517311 1.540000 3.531886 2.232508 2.996611 8 N 3.594137 2.700000 4.645848 3.310860 3.755300 6 7 8 6 N 0.000000 7 C 3.755313 0.000000 8 N 4.257519 1.160000 0.000000 Stoichiometry C4H2N2 Framework group C1[X(C4H2N2)] Deg. of freedom 18 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 0.661515 1.134535 0.043501 2 6 0 -0.661543 1.134543 -0.043503 3 1 0 1.249395 2.056098 0.149842 4 1 0 -1.249444 2.056090 -0.149828 5 6 0 1.498303 -0.157672 0.003656 6 7 0 2.128610 -1.131023 -0.026358 7 6 0 -1.498299 -0.157685 -0.003656 8 7 0 -2.128583 -1.131051 0.026359 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6732078 2.5979313 1.8714664 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 103.8446207390 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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=881360. SCF Done: E(RAM1) = 0.146809750843 A.U. after 13 cycles Convg = 0.4470D-08 -V/T = 1.0085 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.38141 -1.34694 -1.26354 -0.93387 -0.75873 Alpha occ. eigenvalues -- -0.62737 -0.61762 -0.54092 -0.52783 -0.51265 Alpha occ. eigenvalues -- -0.50795 -0.49162 -0.48638 -0.41811 Alpha virt. eigenvalues -- -0.02481 0.05039 0.05441 0.06074 0.06134 Alpha virt. eigenvalues -- 0.07133 0.07758 0.12391 0.14124 0.15636 Alpha virt. eigenvalues -- 0.22881 0.22898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.026364 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.026363 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829821 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829817 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.134846 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 5.008969 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 N 0.000000 0.000000 7 C 4.134851 0.000000 8 N 0.000000 5.008970 Mulliken atomic charges: 1 1 C -0.026364 2 C -0.026363 3 H 0.170179 4 H 0.170183 5 C -0.134846 6 N -0.008969 7 C -0.134851 8 N -0.008970 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.143815 2 C 0.143820 5 C -0.134846 6 N -0.008969 7 C -0.134851 8 N -0.008970 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.4077 Z= 0.0000 Tot= 4.4077 N-N= 1.038446207390D+02 E-N=-1.692353440810D+02 KE=-1.733041291796D+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 -0.051329504 -0.076726873 0.006257764 2 6 0.051324623 -0.076737113 -0.006262413 3 1 -0.002968324 -0.001213162 0.003331242 4 1 0.002967071 -0.001211270 -0.003330558 5 6 0.050419259 0.075270463 -0.009690033 6 7 0.000621141 0.002673595 0.000509202 7 6 -0.050413183 0.075271125 0.009693963 8 7 -0.000621083 0.002673235 -0.000509167 ------------------------------------------------------------------- Cartesian Forces: Max 0.076737113 RMS 0.037518930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093554133 RMS 0.028984068 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.03069 0.03069 0.03069 0.04867 0.04867 Eigenvalues --- 0.04867 0.04867 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.28519 0.28519 0.33875 0.33875 Eigenvalues --- 0.60481 1.27794 1.27794 RFO step: Lambda=-5.27199560D-02 EMin= 3.06874503D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.07523486 RMS(Int)= 0.00336222 Iteration 2 RMS(Cart)= 0.00368770 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00326 0.00000 0.00377 0.00377 2.50938 R2 2.07542 0.00038 0.00000 0.00074 0.00074 2.07616 R3 2.91018 -0.09355 0.00000 -0.21044 -0.21044 2.69973 R4 2.07542 0.00038 0.00000 0.00074 0.00074 2.07616 R5 2.91018 -0.09355 0.00000 -0.21044 -0.21044 2.69974 R6 2.19208 -0.00255 0.00000 -0.00146 -0.00146 2.19063 R7 2.19208 -0.00255 0.00000 -0.00146 -0.00146 2.19063 A1 2.14180 0.00443 0.00000 0.01503 0.01503 2.15682 A2 2.14183 -0.00205 0.00000 -0.00572 -0.00572 2.13611 A3 1.99956 -0.00238 0.00000 -0.00931 -0.00932 1.99023 A4 2.14183 0.00443 0.00000 0.01502 0.01501 2.15684 A5 2.14180 -0.00205 0.00000 -0.00570 -0.00571 2.13609 A6 1.99956 -0.00238 0.00000 -0.00931 -0.00932 1.99023 A7 3.14159 0.00210 0.00000 0.01577 0.01577 3.15737 A8 3.14159 0.00210 0.00000 0.01577 0.01577 3.15736 A9 3.14159 -0.00129 0.00000 -0.00965 -0.00965 3.13195 A10 3.14159 -0.00129 0.00000 -0.00965 -0.00965 3.13194 D1 0.14629 -0.00244 0.00000 -0.02223 -0.02223 0.12406 D2 -2.99531 -0.00321 0.00000 -0.02923 -0.02923 -3.02454 D3 -2.99533 -0.00321 0.00000 -0.02922 -0.02922 -3.02455 D4 0.14626 -0.00398 0.00000 -0.03623 -0.03623 0.11003 Item Value Threshold Converged? Maximum Force 0.093554 0.000450 NO RMS Force 0.028984 0.000300 NO Maximum Displacement 0.126246 0.001800 NO RMS Displacement 0.078616 0.001200 NO Predicted change in Energy=-2.730714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509163 0.759915 0.006578 2 6 0 -0.181319 0.759908 -0.006585 3 1 0 -2.117309 1.673500 -0.044124 4 1 0 0.426853 1.673472 0.044150 5 6 0 -2.273767 -0.444629 0.080468 6 7 0 -2.908732 -1.411853 0.151959 7 6 0 0.583250 -0.444658 -0.080527 8 7 0 1.218181 -1.411901 -0.152060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327909 0.000000 3 H 1.098659 2.141055 0.000000 4 H 2.141064 1.098656 2.545693 0.000000 5 C 1.428637 2.415952 2.127551 3.432349 0.000000 6 N 2.587761 3.490052 3.191270 4.544995 1.159230 7 C 2.415942 1.428641 3.432337 2.127552 2.861550 8 N 3.490037 2.587764 4.544980 3.191273 3.630893 6 7 8 6 N 0.000000 7 C 3.630902 0.000000 8 N 4.138095 1.159230 0.000000 Stoichiometry C4H2N2 Framework group C1[X(C4H2N2)] Deg. of freedom 18 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 0.663061 1.075811 0.034315 2 6 0 -0.663073 1.075817 -0.034316 3 1 0 1.266938 1.989389 0.122391 4 1 0 -1.266959 1.989387 -0.122385 5 6 0 1.430754 -0.128739 0.007623 6 7 0 2.068908 -1.095968 -0.024652 7 6 0 -1.430755 -0.128743 -0.007624 8 7 0 -2.068894 -1.095982 0.024653 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2541163 2.7636027 2.0024144 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 105.5266000908 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 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) Virtual (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=881360. SCF Done: E(RAM1) = 0.123584777321 A.U. after 12 cycles Convg = 0.2409D-08 -V/T = 1.0071 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 -0.021983218 -0.010797811 0.000809376 2 6 0.021983007 -0.010805728 -0.000810324 3 1 -0.000295398 0.005218093 0.002467340 4 1 0.000295078 0.005219362 -0.002466862 5 6 0.007679586 0.015431077 -0.003314705 6 7 -0.006732026 -0.009848931 0.000773494 7 6 -0.007678485 0.015432595 0.003315545 8 7 0.006731456 -0.009848655 -0.000773864 ------------------------------------------------------------------- Cartesian Forces: Max 0.021983218 RMS 0.009508825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021337356 RMS 0.006902899 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.32D-02 DEPred=-2.73D-02 R= 8.51D-01 SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1724D-01 Trust test= 8.51D-01 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03061 0.03069 0.03070 0.04866 0.04867 Eigenvalues --- 0.04867 0.04874 0.16000 0.16042 0.21712 Eigenvalues --- 0.22000 0.28519 0.33448 0.33875 0.40622 Eigenvalues --- 0.63442 1.27794 1.29330 RFO step: Lambda=-2.56852103D-03 EMin= 3.06097442D-02 Quartic linear search produced a step of 0.04654. Iteration 1 RMS(Cart)= 0.06586866 RMS(Int)= 0.00120719 Iteration 2 RMS(Cart)= 0.00216923 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50938 0.02134 0.00018 0.03665 0.03683 2.54621 R2 2.07616 0.00439 0.00003 0.01342 0.01346 2.08962 R3 2.69973 -0.00535 -0.00979 -0.01095 -0.02075 2.67899 R4 2.07616 0.00439 0.00003 0.01342 0.01346 2.08962 R5 2.69974 -0.00535 -0.00979 -0.01096 -0.02075 2.67899 R6 2.19063 0.01195 -0.00007 0.00978 0.00971 2.20034 R7 2.19063 0.01195 -0.00007 0.00978 0.00971 2.20034 A1 2.15682 -0.00568 0.00070 -0.03218 -0.03149 2.12534 A2 2.13611 0.00610 -0.00027 0.02897 0.02870 2.16481 A3 1.99023 -0.00043 -0.00043 0.00321 0.00278 1.99301 A4 2.15684 -0.00568 0.00070 -0.03220 -0.03150 2.12534 A5 2.13609 0.00611 -0.00027 0.02898 0.02872 2.16480 A6 1.99023 -0.00043 -0.00043 0.00321 0.00278 1.99301 A7 3.15737 0.00049 0.00073 0.00691 0.00765 3.16501 A8 3.15736 0.00049 0.00073 0.00692 0.00765 3.16501 A9 3.13195 -0.00005 -0.00045 0.00083 0.00038 3.13232 A10 3.13194 -0.00005 -0.00045 0.00083 0.00038 3.13232 D1 0.12406 -0.00237 -0.00103 -0.06755 -0.06859 0.05548 D2 -3.02454 -0.00245 -0.00136 -0.06829 -0.06965 -3.09420 D3 -3.02455 -0.00245 -0.00136 -0.06828 -0.06964 -3.09419 D4 0.11003 -0.00254 -0.00169 -0.06902 -0.07071 0.03932 Item Value Threshold Converged? Maximum Force 0.021337 0.000450 NO RMS Force 0.006903 0.000300 NO Maximum Displacement 0.141045 0.001800 NO RMS Displacement 0.066923 0.001200 NO Predicted change in Energy=-1.462278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518572 0.733872 0.022313 2 6 0 -0.171914 0.733858 -0.022326 3 1 0 -2.101356 1.673586 0.015564 4 1 0 0.410896 1.673555 -0.015534 5 6 0 -2.310836 -0.440709 0.071656 6 7 0 -2.983362 -1.389807 0.123432 7 6 0 0.620319 -0.440743 -0.071716 8 7 0 1.292819 -1.389857 -0.123530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347398 0.000000 3 H 1.105779 2.146456 0.000000 4 H 2.146458 1.105778 2.512445 0.000000 5 C 1.417659 2.442014 2.125388 3.447542 0.000000 6 N 2.581830 3.526392 3.189663 4.574329 1.164370 7 C 2.442010 1.417660 3.447539 2.125387 2.934659 8 N 3.526388 2.581831 4.574326 3.189662 3.731663 6 7 8 6 N 0.000000 7 C 3.731665 0.000000 8 N 4.283307 1.164370 0.000000 Stoichiometry C4H2N2 Framework group C1[X(C4H2N2)] Deg. of freedom 18 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 0.673570 1.048685 0.013097 2 6 0 -0.673573 1.048687 -0.013096 3 1 0 1.255205 1.988393 0.050483 4 1 0 -1.255210 1.988391 -0.050487 5 6 0 1.467320 -0.125905 0.005433 6 7 0 2.141627 -1.075009 -0.010948 7 6 0 -1.467320 -0.125906 -0.005433 8 7 0 -2.141624 -1.075013 0.010948 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5517807 2.6023323 1.9355935 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 105.0641974957 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 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) Virtual (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=881360. SCF Done: E(RAM1) = 0.122168966375 A.U. after 11 cycles Convg = 0.9642D-08 -V/T = 1.0070 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 0.007806510 -0.000420585 -0.001090184 2 6 -0.007806803 -0.000422671 0.001090507 3 1 0.001691331 0.001089343 0.001133274 4 1 -0.001691279 0.001090161 -0.001133405 5 6 -0.000949953 -0.001425729 -0.000142311 6 7 0.000633228 0.000757510 -0.000323483 7 6 0.000950005 -0.001425278 0.000142100 8 7 -0.000633040 0.000757247 0.000323505 ------------------------------------------------------------------- Cartesian Forces: Max 0.007806803 RMS 0.002443988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009189854 RMS 0.002308335 Search for a local minimum. Step number 3 out of a maximum of 31 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= -1.42D-03 DEPred=-1.46D-03 R= 9.68D-01 SS= 1.41D+00 RLast= 1.61D-01 DXNew= 8.4853D-01 4.8316D-01 Trust test= 9.68D-01 RLast= 1.61D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02641 0.03069 0.03080 0.04859 0.04867 Eigenvalues --- 0.04867 0.04906 0.14353 0.16000 0.21090 Eigenvalues --- 0.22000 0.28519 0.33746 0.33875 0.45253 Eigenvalues --- 0.77137 1.27794 1.31519 RFO step: Lambda=-4.14916643D-04 EMin= 2.64068483D-02 Quartic linear search produced a step of 0.03955. Iteration 1 RMS(Cart)= 0.02989674 RMS(Int)= 0.00039531 Iteration 2 RMS(Cart)= 0.00048236 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54621 -0.00919 0.00146 -0.01248 -0.01102 2.53519 R2 2.08962 0.00003 0.00053 0.00122 0.00175 2.09137 R3 2.67899 0.00071 -0.00082 -0.00183 -0.00265 2.67634 R4 2.08962 0.00003 0.00053 0.00122 0.00175 2.09137 R5 2.67899 0.00071 -0.00082 -0.00183 -0.00265 2.67634 R6 2.20034 -0.00100 0.00038 -0.00001 0.00038 2.20072 R7 2.20034 -0.00100 0.00038 -0.00001 0.00038 2.20072 A1 2.12534 -0.00257 -0.00125 -0.01793 -0.01919 2.10615 A2 2.16481 0.00103 0.00113 0.00715 0.00828 2.17309 A3 1.99301 0.00153 0.00011 0.01084 0.01094 2.00395 A4 2.12534 -0.00257 -0.00125 -0.01794 -0.01919 2.10615 A5 2.16480 0.00103 0.00114 0.00716 0.00828 2.17309 A6 1.99301 0.00153 0.00011 0.01084 0.01094 2.00395 A7 3.16501 -0.00020 0.00030 -0.00316 -0.00286 3.16215 A8 3.16501 -0.00020 0.00030 -0.00316 -0.00286 3.16215 A9 3.13232 0.00057 0.00001 0.01182 0.01183 3.14416 A10 3.13232 0.00057 0.00002 0.01182 0.01183 3.14416 D1 0.05548 -0.00121 -0.00271 -0.04632 -0.04903 0.00645 D2 -3.09420 -0.00094 -0.00275 -0.03761 -0.04037 -3.13456 D3 -3.09419 -0.00094 -0.00275 -0.03762 -0.04038 -3.13457 D4 0.03932 -0.00067 -0.00280 -0.02891 -0.03171 0.00761 Item Value Threshold Converged? Maximum Force 0.009190 0.000450 NO RMS Force 0.002308 0.000300 NO Maximum Displacement 0.068986 0.001800 NO RMS Displacement 0.029951 0.001200 NO Predicted change in Energy=-2.095680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515357 0.726256 0.029924 2 6 0 -0.175129 0.726239 -0.029933 3 1 0 -2.079498 1.678121 0.052068 4 1 0 0.389037 1.678091 -0.052040 5 6 0 -2.316730 -0.440780 0.070132 6 7 0 -2.995388 -1.386652 0.101323 7 6 0 0.626213 -0.440816 -0.070192 8 7 0 1.304846 -1.386705 -0.101422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341564 0.000000 3 H 1.106704 2.130593 0.000000 4 H 2.130593 1.106704 2.470729 0.000000 5 C 1.416258 2.440984 2.132217 3.438854 0.000000 6 N 2.580691 3.526386 3.199080 4.568424 1.164570 7 C 2.440984 1.416259 3.438854 2.132217 2.946287 8 N 3.526386 2.580691 4.568424 3.199081 3.747001 6 7 8 6 N 0.000000 7 C 3.747001 0.000000 8 N 4.305011 1.164570 0.000000 Stoichiometry C4H2N2 Framework group C1[X(C4H2N2)] Deg. of freedom 18 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 0.670781 1.042045 0.001564 2 6 0 -0.670780 1.042045 -0.001565 3 1 0 1.235351 1.993903 0.005951 4 1 0 -1.235350 1.993903 -0.005948 5 6 0 1.473143 -0.125001 -0.001003 6 7 0 2.152505 -1.070881 -0.000318 7 6 0 -1.473143 -0.125001 0.001003 8 7 0 -2.152505 -1.070881 0.000318 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6151432 2.5821683 1.9283127 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 105.0537423166 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 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) Virtual (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=881360. SCF Done: E(RAM1) = 0.121949985350 A.U. after 11 cycles Convg = 0.5456D-08 -V/T = 1.0070 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 0.000873935 0.001231051 0.000183198 2 6 -0.000873773 0.001230973 -0.000183447 3 1 0.000052513 0.000071214 0.000148280 4 1 -0.000052434 0.000071294 -0.000148137 5 6 -0.001991710 -0.002551475 -0.000371035 6 7 0.000885508 0.001249147 0.000121555 7 6 0.001991391 -0.002551400 0.000371136 8 7 -0.000885429 0.001249197 -0.000121548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551475 RMS 0.001129730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001692020 RMS 0.000729996 Search for a local minimum. Step number 4 out of a maximum of 31 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 DE= -2.19D-04 DEPred=-2.10D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 9.07D-02 DXNew= 8.4853D-01 2.7200D-01 Trust test= 1.04D+00 RLast= 9.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02324 0.03069 0.03087 0.04867 0.04867 Eigenvalues --- 0.04877 0.05101 0.14698 0.16000 0.20872 Eigenvalues --- 0.22000 0.28519 0.33803 0.33875 0.44837 Eigenvalues --- 0.80175 1.27794 1.33389 RFO step: Lambda=-2.79867950D-05 EMin= 2.32368315D-02 Quartic linear search produced a step of 0.04646. Iteration 1 RMS(Cart)= 0.00553376 RMS(Int)= 0.00001142 Iteration 2 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53519 0.00018 -0.00051 0.00020 -0.00032 2.53487 R2 2.09137 0.00004 0.00008 0.00009 0.00017 2.09153 R3 2.67634 0.00169 -0.00012 0.00383 0.00371 2.68005 R4 2.09137 0.00004 0.00008 0.00009 0.00017 2.09153 R5 2.67634 0.00169 -0.00012 0.00383 0.00371 2.68005 R6 2.20072 -0.00153 0.00002 -0.00127 -0.00125 2.19947 R7 2.20072 -0.00153 0.00002 -0.00127 -0.00125 2.19947 A1 2.10615 -0.00026 -0.00089 -0.00112 -0.00201 2.10414 A2 2.17309 0.00037 0.00038 0.00158 0.00196 2.17505 A3 2.00395 -0.00010 0.00051 -0.00046 0.00005 2.00400 A4 2.10615 -0.00026 -0.00089 -0.00112 -0.00201 2.10414 A5 2.17309 0.00037 0.00038 0.00158 0.00196 2.17505 A6 2.00395 -0.00010 0.00051 -0.00046 0.00005 2.00400 A7 3.16215 0.00003 -0.00013 0.00114 0.00100 3.16316 A8 3.16215 0.00003 -0.00013 0.00114 0.00100 3.16316 A9 3.14416 -0.00034 0.00055 -0.00733 -0.00678 3.13738 A10 3.14416 -0.00034 0.00055 -0.00733 -0.00678 3.13738 D1 0.00645 -0.00011 -0.00228 -0.00445 -0.00672 -0.00028 D2 -3.13456 -0.00016 -0.00188 -0.00641 -0.00828 3.14034 D3 -3.13457 -0.00016 -0.00188 -0.00640 -0.00827 3.14035 D4 0.00761 -0.00021 -0.00147 -0.00836 -0.00983 -0.00222 Item Value Threshold Converged? Maximum Force 0.001692 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.010831 0.001800 NO RMS Displacement 0.005546 0.001200 NO Predicted change in Energy=-1.446299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515235 0.725337 0.030776 2 6 0 -0.175251 0.725320 -0.030789 3 1 0 -2.077334 1.678416 0.056756 4 1 0 0.386873 1.678385 -0.056726 5 6 0 -2.320219 -0.441744 0.066439 6 7 0 -3.001119 -1.385063 0.101224 7 6 0 0.629702 -0.441781 -0.066498 8 7 0 1.310577 -1.385115 -0.101322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341397 0.000000 3 H 1.106792 2.129313 0.000000 4 H 2.129312 1.106792 2.466818 0.000000 5 C 1.418221 2.443845 2.134049 3.440707 0.000000 6 N 2.581976 3.529401 3.200040 4.570355 1.163909 7 C 2.443845 1.418221 3.440707 2.134049 2.952915 8 N 3.529401 2.581976 4.570356 3.200039 3.755100 6 7 8 6 N 0.000000 7 C 3.755099 0.000000 8 N 4.316451 1.163909 0.000000 Stoichiometry C4H2N2 Framework group C1[X(C4H2N2)] Deg. of freedom 18 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 0.670699 1.041120 0.000299 2 6 0 -0.670699 1.041120 -0.000298 3 1 0 1.233409 1.994192 0.000416 4 1 0 -1.233409 1.994191 -0.000418 5 6 0 1.476456 -0.125971 0.001954 6 7 0 2.158225 -1.069298 -0.001259 7 6 0 -1.476456 -0.125971 -0.001954 8 7 0 -2.158225 -1.069297 0.001259 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6304393 2.5701823 1.9225927 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 105.0113445268 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 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) Virtual (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=881360. SCF Done: E(RAM1) = 0.121941916858 A.U. after 10 cycles Convg = 0.2095D-08 -V/T = 1.0070 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 -0.000027368 -0.000348826 -0.000300543 2 6 0.000027191 -0.000348604 0.000300909 3 1 -0.000088624 -0.000097008 -0.000013952 4 1 0.000088616 -0.000097048 0.000013778 5 6 0.000260177 0.000486659 0.000462348 6 7 0.000002232 -0.000040843 -0.000220395 7 6 -0.000259962 0.000486600 -0.000462620 8 7 -0.000002262 -0.000040930 0.000220475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486659 RMS 0.000258013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000509698 RMS 0.000224950 Search for a local minimum. Step number 5 out of a maximum of 31 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 DE= -8.07D-06 DEPred=-1.45D-05 R= 5.58D-01 SS= 1.41D+00 RLast= 2.05D-02 DXNew= 8.4853D-01 6.1424D-02 Trust test= 5.58D-01 RLast= 2.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02153 0.03069 0.03104 0.04867 0.04867 Eigenvalues --- 0.04878 0.06939 0.14789 0.16000 0.20571 Eigenvalues --- 0.22000 0.28519 0.33780 0.33875 0.50089 Eigenvalues --- 0.81308 1.27794 1.29966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.33878348D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69468 0.30532 Iteration 1 RMS(Cart)= 0.00225536 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53487 -0.00015 0.00010 -0.00003 0.00007 2.53494 R2 2.09153 -0.00004 -0.00005 0.00000 -0.00005 2.09149 R3 2.68005 -0.00051 -0.00113 0.00063 -0.00050 2.67955 R4 2.09153 -0.00004 -0.00005 0.00000 -0.00005 2.09149 R5 2.68005 -0.00051 -0.00113 0.00063 -0.00050 2.67955 R6 2.19947 0.00003 0.00038 -0.00046 -0.00008 2.19939 R7 2.19947 0.00003 0.00038 -0.00046 -0.00008 2.19939 A1 2.10414 0.00016 0.00061 -0.00002 0.00060 2.10474 A2 2.17505 -0.00005 -0.00060 0.00061 0.00001 2.17506 A3 2.00400 -0.00010 -0.00001 -0.00059 -0.00061 2.00339 A4 2.10414 0.00016 0.00061 -0.00002 0.00060 2.10474 A5 2.17505 -0.00005 -0.00060 0.00061 0.00001 2.17506 A6 2.00400 -0.00010 -0.00001 -0.00059 -0.00061 2.00339 A7 3.16316 -0.00007 -0.00031 -0.00068 -0.00099 3.16217 A8 3.16316 -0.00007 -0.00031 -0.00068 -0.00099 3.16217 A9 3.13738 0.00045 0.00207 0.00371 0.00577 3.14316 A10 3.13738 0.00045 0.00207 0.00371 0.00578 3.14316 D1 -0.00028 -0.00001 0.00205 -0.00243 -0.00038 -0.00066 D2 3.14034 0.00005 0.00253 -0.00173 0.00079 3.14113 D3 3.14035 0.00005 0.00253 -0.00174 0.00079 3.14113 D4 -0.00222 0.00011 0.00300 -0.00104 0.00196 -0.00026 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.004723 0.001800 NO RMS Displacement 0.002257 0.001200 NO Predicted change in Energy=-3.250034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515227 0.725471 0.031323 2 6 0 -0.175259 0.725455 -0.031334 3 1 0 -2.077850 1.678193 0.057965 4 1 0 0.387389 1.678163 -0.057937 5 6 0 -2.319990 -0.441383 0.068777 6 7 0 -3.000166 -1.385337 0.098724 7 6 0 0.629473 -0.441419 -0.068837 8 7 0 1.309624 -1.385390 -0.098823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341432 0.000000 3 H 1.106767 2.129680 0.000000 4 H 2.129680 1.106767 2.467962 0.000000 5 C 1.417954 2.443645 2.133390 3.440702 0.000000 6 N 2.581685 3.528804 3.199616 4.570022 1.163867 7 C 2.443645 1.417954 3.440702 2.133390 2.952671 8 N 3.528804 2.581685 4.570022 3.199617 3.754109 6 7 8 6 N 0.000000 7 C 3.754110 0.000000 8 N 4.314316 1.163867 0.000000 Stoichiometry C4H2N2 Framework group C1[X(C4H2N2)] Deg. of freedom 18 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 0.670716 1.041213 -0.000417 2 6 0 -0.670716 1.041213 0.000416 3 1 0 1.233981 1.993928 -0.001079 4 1 0 -1.233980 1.993928 0.001080 5 6 0 1.476335 -0.125651 -0.000765 6 7 0 2.157158 -1.069614 0.000648 7 6 0 -1.476335 -0.125651 0.000765 8 7 0 -2.157158 -1.069614 -0.000648 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6282001 2.5719380 1.9234310 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 105.0183395423 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 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) Virtual (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=881360. SCF Done: E(RAM1) = 0.121939536078 A.U. after 10 cycles Convg = 0.3808D-08 -V/T = 1.0070 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 0.000100151 -0.000108264 0.000085916 2 6 -0.000100094 -0.000108162 -0.000086060 3 1 -0.000025955 -0.000027625 -0.000008760 4 1 0.000025951 -0.000027654 0.000008813 5 6 0.000256592 0.000267600 -0.000157936 6 7 -0.000121788 -0.000131744 0.000083031 7 6 -0.000256657 0.000267551 0.000158078 8 7 0.000121799 -0.000131702 -0.000083083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267600 RMS 0.000139088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000208659 RMS 0.000109784 Search for a local minimum. Step number 6 out of a maximum of 31 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= -2.38D-06 DEPred=-3.25D-06 R= 7.33D-01 SS= 1.41D+00 RLast= 8.71D-03 DXNew= 8.4853D-01 2.6133D-02 Trust test= 7.33D-01 RLast= 8.71D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02287 0.03069 0.03099 0.04866 0.04867 Eigenvalues --- 0.04867 0.10538 0.14480 0.16000 0.20578 Eigenvalues --- 0.22000 0.28519 0.33775 0.33875 0.51368 Eigenvalues --- 0.81657 1.27794 1.29050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.07342384D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.59612 0.27885 0.12503 Iteration 1 RMS(Cart)= 0.00093881 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53494 -0.00021 0.00001 -0.00020 -0.00019 2.53475 R2 2.09149 -0.00001 0.00000 -0.00003 -0.00004 2.09145 R3 2.67955 -0.00019 -0.00026 -0.00003 -0.00029 2.67925 R4 2.09149 -0.00001 0.00000 -0.00003 -0.00004 2.09145 R5 2.67955 -0.00019 -0.00026 -0.00003 -0.00029 2.67925 R6 2.19939 0.00018 0.00019 -0.00007 0.00012 2.19951 R7 2.19939 0.00018 0.00019 -0.00007 0.00012 2.19951 A1 2.10474 0.00006 0.00001 0.00032 0.00033 2.10506 A2 2.17506 -0.00005 -0.00025 0.00002 -0.00023 2.17483 A3 2.00339 -0.00001 0.00024 -0.00033 -0.00009 2.00330 A4 2.10474 0.00006 0.00001 0.00032 0.00033 2.10506 A5 2.17506 -0.00005 -0.00025 0.00002 -0.00023 2.17483 A6 2.00339 -0.00001 0.00024 -0.00033 -0.00009 2.00330 A7 3.16217 0.00005 0.00027 0.00029 0.00057 3.16273 A8 3.16217 0.00005 0.00027 0.00029 0.00057 3.16273 A9 3.14316 -0.00016 -0.00149 -0.00005 -0.00154 3.14162 A10 3.14316 -0.00016 -0.00149 -0.00005 -0.00154 3.14162 D1 -0.00066 0.00002 0.00099 -0.00029 0.00070 0.00004 D2 3.14113 0.00000 0.00071 -0.00017 0.00054 -3.14151 D3 3.14113 0.00000 0.00072 -0.00017 0.00054 -3.14151 D4 -0.00026 -0.00001 0.00044 -0.00005 0.00038 0.00012 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.001892 0.001800 NO RMS Displacement 0.000939 0.001200 YES Predicted change in Energy=-4.258364D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515192 0.725509 0.030984 2 6 0 -0.175294 0.725493 -0.030995 3 1 0 -2.078147 1.678030 0.057024 4 1 0 0.387686 1.678000 -0.056996 5 6 0 -2.319603 -0.441406 0.068241 6 7 0 -3.000061 -1.385188 0.099726 7 6 0 0.629086 -0.441443 -0.068300 8 7 0 1.309519 -1.385241 -0.099824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341331 0.000000 3 H 1.106748 2.129771 0.000000 4 H 2.129771 1.106748 2.468468 0.000000 5 C 1.417800 2.443269 2.133175 3.440491 0.000000 6 N 2.581589 3.528650 3.199227 4.569957 1.163932 7 C 2.443269 1.417800 3.440491 2.133175 2.951849 8 N 3.528650 2.581589 4.569957 3.199227 3.753611 6 7 8 6 N 0.000000 7 C 3.753611 0.000000 8 N 4.314197 1.163932 0.000000 Stoichiometry C4H2N2 Framework group C1[X(C4H2N2)] Deg. of freedom 18 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 0.670666 1.041202 0.000029 2 6 0 -0.670665 1.041202 -0.000029 3 1 0 1.234234 1.993716 0.000074 4 1 0 -1.234234 1.993716 -0.000074 5 6 0 1.475924 -0.125723 -0.000009 6 7 0 2.157098 -1.069513 -0.000009 7 6 0 -1.475924 -0.125723 0.000009 8 7 0 -2.157099 -1.069513 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6290979 2.5724182 1.9237563 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 105.0218042110 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 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) Virtual (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=881360. SCF Done: E(RAM1) = 0.121939120198 A.U. after 9 cycles Convg = 0.4127D-08 -V/T = 1.0070 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 0.000037540 -0.000002555 0.000004031 2 6 -0.000037545 -0.000002538 -0.000004026 3 1 -0.000015343 -0.000002533 0.000001663 4 1 0.000015342 -0.000002544 -0.000001662 5 6 -0.000008065 0.000026819 -0.000005771 6 7 -0.000006524 -0.000021736 0.000002167 7 6 0.000008082 0.000026828 0.000005758 8 7 0.000006513 -0.000021741 -0.000002160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037545 RMS 0.000015849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021498 RMS 0.000011271 Search for a local minimum. Step number 7 out of a maximum of 31 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 7 DE= -4.16D-07 DEPred=-4.26D-07 R= 9.77D-01 Trust test= 9.77D-01 RLast= 2.68D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.02297 0.03069 0.03109 0.04867 0.04867 Eigenvalues --- 0.04987 0.10615 0.13594 0.16000 0.20542 Eigenvalues --- 0.22000 0.28519 0.33777 0.33875 0.52891 Eigenvalues --- 0.83141 1.27794 1.29611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.95663 0.02139 0.01531 0.00667 Iteration 1 RMS(Cart)= 0.00018957 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53475 -0.00001 0.00001 -0.00004 -0.00003 2.53472 R2 2.09145 0.00001 0.00000 0.00001 0.00001 2.09146 R3 2.67925 0.00000 0.00000 0.00000 0.00000 2.67926 R4 2.09145 0.00001 0.00000 0.00001 0.00001 2.09146 R5 2.67925 0.00000 0.00000 0.00000 0.00000 2.67926 R6 2.19951 0.00002 0.00000 0.00001 0.00002 2.19953 R7 2.19951 0.00002 0.00000 0.00001 0.00002 2.19953 A1 2.10506 0.00001 -0.00001 0.00011 0.00010 2.10516 A2 2.17483 0.00001 0.00000 0.00002 0.00001 2.17484 A3 2.00330 -0.00002 0.00002 -0.00013 -0.00011 2.00318 A4 2.10506 0.00001 -0.00001 0.00011 0.00010 2.10516 A5 2.17483 0.00001 0.00000 0.00002 0.00001 2.17484 A6 2.00330 -0.00002 0.00002 -0.00013 -0.00011 2.00318 A7 3.16273 -0.00002 -0.00001 -0.00030 -0.00031 3.16243 A8 3.16273 -0.00002 -0.00001 -0.00030 -0.00031 3.16243 A9 3.14162 0.00000 -0.00002 -0.00008 -0.00009 3.14153 A10 3.14162 0.00000 -0.00002 -0.00008 -0.00009 3.14153 D1 0.00004 0.00000 0.00002 0.00000 0.00002 0.00007 D2 -3.14151 0.00000 0.00001 -0.00005 -0.00004 -3.14155 D3 -3.14151 0.00000 0.00001 -0.00005 -0.00004 -3.14155 D4 0.00012 0.00000 0.00001 -0.00011 -0.00010 0.00002 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000494 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-9.874801D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3413 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1067 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4178 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1067 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4178 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1639 -DE/DX = 0.0 ! ! R7 R(7,8) 1.1639 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.6113 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.6083 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.7804 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.6113 -DE/DX = 0.0 ! ! A5 A(1,2,7) 124.6083 -DE/DX = 0.0 ! ! A6 A(4,2,7) 114.7804 -DE/DX = 0.0 ! ! A7 L(1,5,6,8,-1) 181.2113 -DE/DX = 0.0 ! ! A8 L(2,7,8,6,-1) 181.2113 -DE/DX = 0.0 ! ! A9 L(1,5,6,8,-2) 180.0016 -DE/DX = 0.0 ! ! A10 L(2,7,8,6,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0024 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -179.9952 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -179.9952 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 0.0071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515192 0.725509 0.030984 2 6 0 -0.175294 0.725493 -0.030995 3 1 0 -2.078147 1.678030 0.057024 4 1 0 0.387686 1.678000 -0.056996 5 6 0 -2.319603 -0.441406 0.068241 6 7 0 -3.000061 -1.385188 0.099726 7 6 0 0.629086 -0.441443 -0.068300 8 7 0 1.309519 -1.385241 -0.099824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341331 0.000000 3 H 1.106748 2.129771 0.000000 4 H 2.129771 1.106748 2.468468 0.000000 5 C 1.417800 2.443269 2.133175 3.440491 0.000000 6 N 2.581589 3.528650 3.199227 4.569957 1.163932 7 C 2.443269 1.417800 3.440491 2.133175 2.951849 8 N 3.528650 2.581589 4.569957 3.199227 3.753611 6 7 8 6 N 0.000000 7 C 3.753611 0.000000 8 N 4.314197 1.163932 0.000000 Stoichiometry C4H2N2 Framework group C1[X(C4H2N2)] Deg. of freedom 18 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 0.670666 1.041202 0.000029 2 6 0 -0.670665 1.041202 -0.000029 3 1 0 1.234234 1.993716 0.000074 4 1 0 -1.234234 1.993716 -0.000074 5 6 0 1.475924 -0.125723 -0.000009 6 7 0 2.157098 -1.069513 -0.000009 7 6 0 -1.475924 -0.125723 0.000009 8 7 0 -2.157099 -1.069513 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6290979 2.5724182 1.9237563 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40942 -1.35571 -1.26610 -0.97886 -0.77229 Alpha occ. eigenvalues -- -0.63857 -0.61239 -0.55584 -0.53317 -0.51865 Alpha occ. eigenvalues -- -0.51632 -0.48651 -0.48330 -0.40729 Alpha virt. eigenvalues -- -0.03653 0.04506 0.04618 0.05936 0.08148 Alpha virt. eigenvalues -- 0.08614 0.09002 0.12637 0.14663 0.15652 Alpha virt. eigenvalues -- 0.22643 0.22652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.038064 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.038064 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.834747 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.834747 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125753 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 5.001436 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 N 0.000000 0.000000 7 C 4.125753 0.000000 8 N 0.000000 5.001436 Mulliken atomic charges: 1 1 C -0.038064 2 C -0.038064 3 H 0.165253 4 H 0.165253 5 C -0.125753 6 N -0.001436 7 C -0.125753 8 N -0.001436 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.127188 2 C 0.127188 5 C -0.125753 6 N -0.001436 7 C -0.125753 8 N -0.001436 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.0513 Z= 0.0000 Tot= 4.0513 N-N= 1.050218042110D+02 E-N=-1.712801140030D+02 KE=-1.745077183151D+01 1|1|UNPC-CHWS-266|FOpt|RAM1|ZDO|C4H2N2|JL5810|15-Mar-2013|0||# opt fre q am1||Ethene CN AM1 optimisation frequency||0,1|C,-1.5151922413,0.725 5092819,0.0309839052|C,-0.1752938591,0.7254928254,-0.0309946643|H,-2.0 781468986,1.67802998,0.0570241944|H,0.3876859669,1.6779997458,-0.05699 55057|C,-2.3196030855,-0.4414063475,0.0682406185|N,-3.0000605944,-1.38 51880625,0.0997255582|C,0.629086155,-0.4414425057,-0.0682997507|N,1.30 9518937,-1.3852407375,-0.0998239957||Version=EM64W-G09RevC.01|State=1- A|HF=0.1219391|RMSD=4.127e-009|RMSF=1.585e-005|Dipole=0.000021,1.59389 09,0.0000331|PG=C01 [X(C4H2N2)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 14:42:54 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Ethene\Edit_ethene\Ethene_CN_AM1_opt_freq.chk ------------------------------------ Ethene CN AM1 optimisation frequency ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5151922413,0.7255092819,0.0309839052 C,0,-0.1752938591,0.7254928254,-0.0309946643 H,0,-2.0781468986,1.67802998,0.0570241944 H,0,0.3876859669,1.6779997458,-0.0569955057 C,0,-2.3196030855,-0.4414063475,0.0682406185 N,0,-3.0000605944,-1.3851880625,0.0997255582 C,0,0.629086155,-0.4414425057,-0.0682997507 N,0,1.309518937,-1.3852407375,-0.0998239957 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3413 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1067 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4178 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1067 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4178 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1639 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.1639 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.6113 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 124.6083 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.7804 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.6113 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 124.6083 calculate D2E/DX2 analytically ! ! A6 A(4,2,7) 114.7804 calculate D2E/DX2 analytically ! ! A7 L(1,5,6,8,-1) 181.2113 calculate D2E/DX2 analytically ! ! A8 L(2,7,8,6,-1) 181.2113 calculate D2E/DX2 analytically ! ! A9 L(1,5,6,8,-2) 180.0016 calculate D2E/DX2 analytically ! ! A10 L(2,7,8,6,-2) 180.0016 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0024 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -179.9952 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -179.9952 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 0.0071 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515192 0.725509 0.030984 2 6 0 -0.175294 0.725493 -0.030995 3 1 0 -2.078147 1.678030 0.057024 4 1 0 0.387686 1.678000 -0.056996 5 6 0 -2.319603 -0.441406 0.068241 6 7 0 -3.000061 -1.385188 0.099726 7 6 0 0.629086 -0.441443 -0.068300 8 7 0 1.309519 -1.385241 -0.099824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341331 0.000000 3 H 1.106748 2.129771 0.000000 4 H 2.129771 1.106748 2.468468 0.000000 5 C 1.417800 2.443269 2.133175 3.440491 0.000000 6 N 2.581589 3.528650 3.199227 4.569957 1.163932 7 C 2.443269 1.417800 3.440491 2.133175 2.951849 8 N 3.528650 2.581589 4.569957 3.199227 3.753611 6 7 8 6 N 0.000000 7 C 3.753611 0.000000 8 N 4.314197 1.163932 0.000000 Stoichiometry C4H2N2 Framework group C1[X(C4H2N2)] Deg. of freedom 18 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 0.670666 1.041202 0.000029 2 6 0 -0.670665 1.041202 -0.000029 3 1 0 1.234234 1.993716 0.000074 4 1 0 -1.234234 1.993716 -0.000074 5 6 0 1.475924 -0.125723 -0.000009 6 7 0 2.157098 -1.069513 -0.000009 7 6 0 -1.475924 -0.125723 0.000009 8 7 0 -2.157099 -1.069513 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6290979 2.5724182 1.9237563 Standard basis: VSTO-6G (5D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 26 basis functions, 156 primitive gaussians, 26 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 105.0218042110 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 26 RedAO= F NBF= 26 NBsUse= 26 1.00D-04 NBFU= 26 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Ethene\Edit_ethene\Ethene_CN_AM1_opt_freq.chk 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) Virtual (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=881360. SCF Done: E(RAM1) = 0.121939120198 A.U. after 2 cycles Convg = 0.3515D-09 -V/T = 1.0070 Range of M.O.s used for correlation: 1 26 NBasis= 26 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 26 NOA= 14 NOB= 14 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=802583. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 27 RMS=4.12D-01 Max=4.41D+00 AX will form 27 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 27 RMS=8.15D-02 Max=4.31D-01 LinEq1: Iter= 2 NonCon= 27 RMS=1.08D-02 Max=5.99D-02 LinEq1: Iter= 3 NonCon= 27 RMS=1.88D-03 Max=9.50D-03 LinEq1: Iter= 4 NonCon= 27 RMS=2.34D-04 Max=1.30D-03 LinEq1: Iter= 5 NonCon= 27 RMS=2.25D-05 Max=9.73D-05 LinEq1: Iter= 6 NonCon= 27 RMS=2.62D-06 Max=1.22D-05 LinEq1: Iter= 7 NonCon= 19 RMS=2.93D-07 Max=1.35D-06 LinEq1: Iter= 8 NonCon= 4 RMS=3.49D-08 Max=1.45D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=1.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40942 -1.35571 -1.26610 -0.97886 -0.77229 Alpha occ. eigenvalues -- -0.63857 -0.61239 -0.55584 -0.53317 -0.51865 Alpha occ. eigenvalues -- -0.51632 -0.48651 -0.48330 -0.40729 Alpha virt. eigenvalues -- -0.03653 0.04506 0.04618 0.05936 0.08148 Alpha virt. eigenvalues -- 0.08614 0.09002 0.12637 0.14663 0.15652 Alpha virt. eigenvalues -- 0.22643 0.22652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.038064 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.038064 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.834747 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.834747 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125753 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 5.001436 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 N 0.000000 0.000000 7 C 4.125753 0.000000 8 N 0.000000 5.001436 Mulliken atomic charges: 1 1 C -0.038064 2 C -0.038064 3 H 0.165253 4 H 0.165253 5 C -0.125753 6 N -0.001436 7 C -0.125753 8 N -0.001436 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.127188 2 C 0.127188 5 C -0.125753 6 N -0.001436 7 C -0.125753 8 N -0.001436 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.011773 2 C 0.011773 3 H 0.160528 4 H 0.160528 5 C -0.047601 6 N -0.124701 7 C -0.047601 8 N -0.124701 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.172302 2 C 0.172302 3 H 0.000000 4 H 0.000000 5 C -0.047601 6 N -0.124701 7 C -0.047601 8 N -0.124701 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.0513 Z= 0.0000 Tot= 4.0513 N-N= 1.050218042110D+02 E-N=-1.712801140024D+02 KE=-1.745077183162D+01 Exact polarizability: 68.128 0.000 47.623 0.002 0.000 9.715 Approx polarizability: 50.793 0.000 45.223 0.001 0.000 6.814 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4532 -1.9970 -1.5707 -0.0017 0.0512 0.0597 Low frequencies --- 115.6828 245.2221 327.3040 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 115.6828 245.2221 327.3040 Red. masses -- 12.9058 4.5058 8.6263 Frc consts -- 0.1018 0.1596 0.5445 IR Inten -- 1.0742 0.0000 0.7118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 0.00 0.00 0.00 0.27 0.15 0.25 0.00 2 6 0.00 -0.20 0.00 0.00 0.00 -0.27 0.15 -0.25 0.00 3 1 -0.09 -0.14 0.00 0.00 0.00 0.59 -0.12 0.40 0.00 4 1 0.09 -0.14 0.00 0.00 0.00 -0.59 -0.12 -0.40 0.00 5 6 0.23 -0.04 0.00 0.00 0.00 0.18 0.22 0.31 0.00 6 7 0.58 0.21 0.00 0.00 0.00 -0.21 -0.31 -0.07 0.00 7 6 -0.23 -0.04 0.00 0.00 0.00 -0.18 0.22 -0.31 0.00 8 7 -0.58 0.21 0.00 0.00 0.00 0.21 -0.31 0.07 0.00 4 5 6 A A A Frequencies -- 447.9306 559.9624 632.2487 Red. masses -- 3.3665 9.4699 3.3801 Frc consts -- 0.3980 1.7495 0.7961 IR Inten -- 5.6821 0.3631 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.02 0.06 0.00 0.00 0.00 -0.15 2 6 0.00 0.00 0.05 0.02 0.06 0.00 0.00 0.00 0.15 3 1 0.00 0.00 0.63 0.31 -0.16 0.00 0.00 0.00 -0.63 4 1 0.00 0.00 0.63 -0.31 -0.16 0.00 0.00 0.00 0.63 5 6 0.00 0.00 -0.28 -0.51 -0.26 0.00 0.00 0.00 0.27 6 7 0.00 0.00 0.15 0.11 0.19 0.00 0.00 0.00 -0.09 7 6 0.00 0.00 -0.28 0.51 -0.26 0.00 0.00 0.00 -0.27 8 7 0.00 0.00 0.15 -0.11 0.19 0.00 0.00 0.00 0.09 7 8 9 A A A Frequencies -- 812.9157 876.2878 983.2560 Red. masses -- 7.3750 1.5698 1.6054 Frc consts -- 2.8715 0.7102 0.9145 IR Inten -- 3.6658 34.6098 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.23 0.00 0.00 0.00 0.13 0.00 0.00 -0.16 2 6 0.30 -0.23 0.00 0.00 0.00 0.13 0.00 0.00 0.16 3 1 0.45 0.12 0.00 0.00 0.00 -0.69 0.00 0.00 0.69 4 1 0.45 -0.12 0.00 0.00 0.00 -0.69 0.00 0.00 -0.69 5 6 -0.32 -0.09 0.00 0.00 0.00 -0.09 0.00 0.00 0.04 6 7 -0.02 0.16 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 7 6 -0.32 0.09 0.00 0.00 0.00 -0.09 0.00 0.00 -0.04 8 7 -0.02 -0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.01 10 11 12 A A A Frequencies -- 1068.3203 1146.0003 1239.2638 Red. masses -- 5.4393 1.7154 1.1192 Frc consts -- 3.6576 1.3274 1.0127 IR Inten -- 7.8254 0.2347 5.4737 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.33 0.00 0.02 -0.12 0.00 0.00 -0.04 0.00 2 6 -0.09 0.33 0.00 0.02 0.12 0.00 0.00 -0.04 0.00 3 1 0.55 0.05 0.00 0.55 -0.41 0.00 0.59 -0.39 0.00 4 1 -0.55 0.05 0.00 0.55 0.41 0.00 -0.59 -0.39 0.00 5 6 0.08 -0.12 0.00 0.01 0.08 0.00 0.02 0.04 0.00 6 7 0.14 -0.18 0.00 -0.06 0.07 0.00 -0.03 0.03 0.00 7 6 -0.08 -0.12 0.00 0.01 -0.08 0.00 -0.02 0.04 0.00 8 7 -0.14 -0.18 0.00 -0.06 -0.07 0.00 0.03 0.03 0.00 13 14 15 A A A Frequencies -- 1415.1867 1877.5873 2552.1215 Red. masses -- 2.5178 10.6272 12.5879 Frc consts -- 2.9710 22.0733 48.3065 IR Inten -- 0.6691 0.1668 0.4884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.20 0.00 0.64 -0.11 0.00 0.06 -0.08 0.00 2 6 -0.14 -0.20 0.00 -0.64 -0.11 0.00 -0.06 -0.08 0.00 3 1 0.60 -0.26 0.00 0.05 0.25 0.00 0.04 -0.03 0.00 4 1 0.60 0.26 0.00 -0.05 0.25 0.00 -0.04 -0.03 0.00 5 6 0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.33 0.46 0.00 6 7 0.05 -0.07 0.00 -0.05 0.09 0.00 0.23 -0.32 0.00 7 6 0.03 0.02 0.00 0.01 -0.01 0.00 0.33 0.46 0.00 8 7 0.05 0.07 0.00 0.05 0.09 0.00 -0.23 -0.32 0.00 16 17 18 A A A Frequencies -- 2554.5235 3135.0433 3147.8024 Red. masses -- 12.5799 1.0740 1.0821 Frc consts -- 48.3666 6.2194 6.3173 IR Inten -- 1.0965 66.3906 84.7862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.00 -0.03 -0.05 0.00 -0.03 -0.05 0.00 2 6 -0.06 -0.08 0.00 -0.03 0.05 0.00 0.03 -0.05 0.00 3 1 -0.05 -0.03 0.00 0.36 0.61 0.00 0.36 0.61 0.00 4 1 -0.05 0.03 0.00 0.36 -0.61 0.00 -0.36 0.61 0.00 5 6 0.33 -0.46 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 7 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.33 0.46 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 7 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 78.02180 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 236.56024 701.57378 938.13402 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.36614 0.12346 0.09233 Rotational constants (GHZ): 7.62910 2.57242 1.92376 Zero-point vibrational energy 138388.0 (Joules/Mol) 33.07551 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 166.44 352.82 470.92 644.47 805.66 (Kelvin) 909.66 1169.60 1260.78 1414.68 1537.07 1648.84 1783.02 2036.14 2701.43 3671.93 3675.38 4510.62 4528.98 Zero-point correction= 0.052709 (Hartree/Particle) Thermal correction to Energy= 0.057964 Thermal correction to Enthalpy= 0.058908 Thermal correction to Gibbs Free Energy= 0.023708 Sum of electronic and zero-point Energies= 0.174648 Sum of electronic and thermal Energies= 0.179903 Sum of electronic and thermal Enthalpies= 0.180847 Sum of electronic and thermal Free Energies= 0.145647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 36.373 17.150 74.084 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 26.546 Vibrational 34.595 11.189 8.560 Vibration 1 0.608 1.936 3.171 Vibration 2 0.660 1.771 1.765 Vibration 3 0.711 1.621 1.273 Vibration 4 0.807 1.365 0.802 Vibration 5 0.916 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.124479D-10 -10.904904 -25.109471 Total V=0 0.218568D+14 13.339587 30.715535 Vib (Bot) 0.325334D-23 -23.487670 -54.082359 Vib (Bot) 1 0.176827D+01 0.247548 0.570001 Vib (Bot) 2 0.797685D+00 -0.098169 -0.226042 Vib (Bot) 3 0.571808D+00 -0.242750 -0.558952 Vib (Bot) 4 0.383486D+00 -0.416251 -0.958453 Vib (Bot) 5 0.277569D+00 -0.556629 -1.281686 Vib (V=0) 0.571244D+01 0.756822 1.742646 Vib (V=0) 1 0.233760D+01 0.368770 0.849125 Vib (V=0) 2 0.144144D+01 0.158795 0.365640 Vib (V=0) 3 0.125958D+01 0.100226 0.230780 Vib (V=0) 4 0.113013D+01 0.053128 0.122331 Vib (V=0) 5 0.107188D+01 0.030145 0.069412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270881D+08 7.432779 17.114606 Rotational 0.141249D+06 5.149986 11.858282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037540 -0.000002555 0.000004030 2 6 -0.000037545 -0.000002538 -0.000004026 3 1 -0.000015343 -0.000002533 0.000001663 4 1 0.000015342 -0.000002544 -0.000001663 5 6 -0.000008065 0.000026818 -0.000005771 6 7 -0.000006524 -0.000021736 0.000002167 7 6 0.000008082 0.000026828 0.000005758 8 7 0.000006513 -0.000021741 -0.000002160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037545 RMS 0.000015849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021498 RMS 0.000011271 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.02054 0.04553 0.06230 0.10187 0.10524 Eigenvalues --- 0.10830 0.10917 0.12115 0.12294 0.15195 Eigenvalues --- 0.16030 0.35457 0.35578 0.55249 0.58243 Eigenvalues --- 0.84523 1.47768 1.47794 Angle between quadratic step and forces= 40.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008945 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53475 -0.00001 0.00000 -0.00003 -0.00003 2.53472 R2 2.09145 0.00001 0.00000 0.00002 0.00002 2.09147 R3 2.67925 0.00000 0.00000 0.00001 0.00001 2.67927 R4 2.09145 0.00001 0.00000 0.00002 0.00002 2.09147 R5 2.67925 0.00000 0.00000 0.00001 0.00001 2.67927 R6 2.19951 0.00002 0.00000 0.00001 0.00001 2.19953 R7 2.19951 0.00002 0.00000 0.00001 0.00001 2.19953 A1 2.10506 0.00001 0.00000 0.00011 0.00011 2.10518 A2 2.17483 0.00001 0.00000 0.00003 0.00003 2.17485 A3 2.00330 -0.00002 0.00000 -0.00014 -0.00014 2.00315 A4 2.10506 0.00001 0.00000 0.00011 0.00011 2.10518 A5 2.17483 0.00001 0.00000 0.00003 0.00003 2.17485 A6 2.00330 -0.00002 0.00000 -0.00014 -0.00014 2.00315 A7 3.16273 -0.00002 0.00000 -0.00012 -0.00012 3.16262 A8 3.16273 -0.00002 0.00000 -0.00012 -0.00012 3.16262 A9 3.14162 0.00000 0.00000 -0.00003 -0.00003 3.14159 A10 3.14162 0.00000 0.00000 -0.00003 -0.00003 3.14159 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D3 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D4 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000190 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-7.069911D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3413 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1067 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4178 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1067 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4178 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1639 -DE/DX = 0.0 ! ! R7 R(7,8) 1.1639 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.6113 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.6083 -DE/DX = 0.0 ! ! A3 A(3,1,5) 114.7804 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.6113 -DE/DX = 0.0 ! ! A5 A(1,2,7) 124.6083 -DE/DX = 0.0 ! ! A6 A(4,2,7) 114.7804 -DE/DX = 0.0 ! ! A7 L(1,5,6,8,-1) 181.2113 -DE/DX = 0.0 ! ! A8 L(2,7,8,6,-1) 181.2113 -DE/DX = 0.0 ! ! A9 L(1,5,6,8,-2) 180.0016 -DE/DX = 0.0 ! ! A10 L(2,7,8,6,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0024 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -179.9952 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 180.0048 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 14:42:56 2013.