Entering Link 1 = C:\G03W\l1.exe PID= 4700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 27-Mar-2011 ****************************************** %chk=D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\BUTADIENEOPT_631G(D)OPTF REQ_nonplanarOpt2freq2.chk ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- BUTADIENEOPT_631G(D)OPTFREQ_nonplanarOpt2freq2 ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73573 0.56286 -0.11999 H -1.19358 1.5517 -0.45997 C 0.73573 0.56286 0.11999 H 1.19358 1.5517 0.45997 C 1.54766 -0.50307 -0.07999 H 2.62726 -0.38693 0.15999 H 1.17251 -1.52351 -0.48997 C -1.54766 -0.50307 0.07999 H -1.17251 -1.52351 0.48997 H -2.62726 -0.38693 -0.15999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1415 estimate D2E/DX2 ! ! R2 R(1,3) 1.4909 estimate D2E/DX2 ! ! R3 R(1,8) 1.3548 estimate D2E/DX2 ! ! R4 R(3,4) 1.1415 estimate D2E/DX2 ! ! R5 R(3,5) 1.3548 estimate D2E/DX2 ! ! R6 R(5,6) 1.112 estimate D2E/DX2 ! ! R7 R(5,7) 1.1619 estimate D2E/DX2 ! ! R8 R(8,9) 1.1619 estimate D2E/DX2 ! ! R9 R(8,10) 1.112 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3468 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.023 estimate D2E/DX2 ! ! A3 A(3,1,8) 124.5921 estimate D2E/DX2 ! ! A4 A(1,3,4) 116.3468 estimate D2E/DX2 ! ! A5 A(1,3,5) 124.5921 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.023 estimate D2E/DX2 ! ! A7 A(3,5,6) 117.8916 estimate D2E/DX2 ! ! A8 A(3,5,7) 123.3371 estimate D2E/DX2 ! ! A9 A(6,5,7) 118.771 estimate D2E/DX2 ! ! A10 A(1,8,9) 123.3371 estimate D2E/DX2 ! ! A11 A(1,8,10) 117.8916 estimate D2E/DX2 ! ! A12 A(9,8,10) 118.771 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 29.6628 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -148.0613 estimate D2E/DX2 ! ! D3 D(8,1,3,4) -148.0613 estimate D2E/DX2 ! ! D4 D(8,1,3,5) 34.2146 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -175.9655 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 3.8554 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 1.7021 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -178.477 estimate D2E/DX2 ! ! D9 D(1,3,5,6) -178.477 estimate D2E/DX2 ! ! D10 D(1,3,5,7) 1.7021 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 3.8554 estimate D2E/DX2 ! ! D12 D(4,3,5,7) -175.9655 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735734 0.562855 -0.119992 2 1 0 -1.193582 1.551702 -0.459967 3 6 0 0.735734 0.562855 0.119992 4 1 0 1.193582 1.551702 0.459967 5 6 0 1.547657 -0.503067 -0.079994 6 1 0 2.627264 -0.386928 0.159991 7 1 0 1.172508 -1.523505 -0.489965 8 6 0 -1.547657 -0.503067 0.079994 9 1 0 -1.172508 -1.523505 0.489965 10 1 0 -2.627264 -0.386928 -0.159991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.141502 0.000000 3 C 1.490909 2.244199 0.000000 4 H 2.244199 2.558287 1.141502 0.000000 5 C 2.520251 3.446860 1.354770 2.153834 0.000000 6 H 3.505743 4.329145 2.116973 2.429756 1.112040 7 H 2.851520 3.880229 2.217142 3.218651 1.161941 8 C 1.354770 2.153834 2.520251 3.446860 3.099446 9 H 2.217142 3.218651 2.851520 3.880229 2.960649 10 H 2.116973 2.429756 3.505743 4.329145 4.177302 6 7 8 9 10 6 H 0.000000 7 H 1.957183 0.000000 8 C 4.177302 2.960649 0.000000 9 H 3.979819 2.541528 1.161941 0.000000 10 H 5.264262 3.979819 1.112040 1.957183 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292470 -0.685685 0.562855 2 1 0 -0.732080 -1.048936 1.551702 3 6 0 0.292470 0.685685 0.562855 4 1 0 0.732080 1.048936 1.551702 5 6 0 0.292470 1.521875 -0.503067 6 1 0 0.783693 2.512755 -0.386928 7 1 0 -0.195325 1.255663 -1.523505 8 6 0 -0.292470 -1.521875 -0.503067 9 1 0 0.195325 -1.255663 -1.523505 10 1 0 -0.783693 -2.512755 -0.386928 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2456953 5.5236373 4.4513404 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6947765517 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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. Keep R1 integrals in memory in canonical form, NReq= 5280220. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -155.974298408 A.U. after 12 cycles Convg = 0.5011D-08 -V/T = 2.0135 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20189 -10.20162 -10.19492 -10.19492 -0.79153 Alpha occ. eigenvalues -- -0.71703 -0.60392 -0.51386 -0.47717 -0.42426 Alpha occ. eigenvalues -- -0.41391 -0.36308 -0.34046 -0.30163 -0.23130 Alpha virt. eigenvalues -- -0.02352 0.06802 0.09808 0.10611 0.13837 Alpha virt. eigenvalues -- 0.14659 0.18034 0.20598 0.30685 0.32942 Alpha virt. eigenvalues -- 0.39059 0.47986 0.53595 0.55128 0.57184 Alpha virt. eigenvalues -- 0.58630 0.63395 0.64792 0.66593 0.67905 Alpha virt. eigenvalues -- 0.68400 0.80837 0.82291 0.84193 0.86322 Alpha virt. eigenvalues -- 0.89938 0.91230 0.95068 0.96421 1.08855 Alpha virt. eigenvalues -- 1.16232 1.20028 1.26164 1.49872 1.49951 Alpha virt. eigenvalues -- 1.51946 1.65850 1.75142 1.75541 1.86053 Alpha virt. eigenvalues -- 1.94344 1.96467 2.05147 2.11391 2.19049 Alpha virt. eigenvalues -- 2.20980 2.32793 2.44120 2.47789 2.52636 Alpha virt. eigenvalues -- 2.65804 2.80983 2.96574 4.05362 4.11410 Alpha virt. eigenvalues -- 4.20200 4.43090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.805183 0.356068 0.424916 -0.041556 -0.041664 0.004482 2 H 0.356068 0.601667 -0.041556 -0.002315 0.004188 -0.000150 3 C 0.424916 -0.041556 4.805183 0.356068 0.647484 -0.027149 4 H -0.041556 -0.002315 0.356068 0.601667 -0.045460 -0.006880 5 C -0.041664 0.004188 0.647484 -0.045460 5.048923 0.358487 6 H 0.004482 -0.000150 -0.027149 -0.006880 0.358487 0.566499 7 H -0.008720 0.000085 -0.032478 0.004417 0.360596 -0.035246 8 C 0.647484 -0.045460 -0.041664 0.004188 -0.014082 0.000119 9 H -0.032478 0.004417 -0.008720 0.000085 0.004781 -0.000096 10 H -0.027149 -0.006880 0.004482 -0.000150 0.000119 0.000002 7 8 9 10 1 C -0.008720 0.647484 -0.032478 -0.027149 2 H 0.000085 -0.045460 0.004417 -0.006880 3 C -0.032478 -0.041664 -0.008720 0.004482 4 H 0.004417 0.004188 0.000085 -0.000150 5 C 0.360596 -0.014082 0.004781 0.000119 6 H -0.035246 0.000119 -0.000096 0.000002 7 H 0.564515 0.004781 0.002078 -0.000096 8 C 0.004781 5.048923 0.360596 0.358487 9 H 0.002078 0.360596 0.564515 -0.035246 10 H -0.000096 0.358487 -0.035246 0.566499 Mulliken atomic charges: 1 1 C -0.086565 2 H 0.129938 3 C -0.086565 4 H 0.129938 5 C -0.323372 6 H 0.139931 7 H 0.140068 8 C -0.323372 9 H 0.140068 10 H 0.139931 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043373 2 H 0.000000 3 C 0.043373 4 H 0.000000 5 C -0.043373 6 H 0.000000 7 H 0.000000 8 C -0.043373 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 313.5720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1375 Tot= 0.1375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0383 YY= -23.9240 ZZ= -22.8483 XY= 1.7989 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4347 YY= 0.6795 ZZ= 1.7552 XY= 1.7989 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.5419 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0397 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5826 XYZ= 1.7313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -51.4902 YYYY= -266.0999 ZZZZ= -97.5622 XXXY= -32.1066 XXXZ= 0.0000 YYYX= -17.4154 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.3285 XXZZ= -25.5983 YYZZ= -63.3031 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.9788 N-N= 1.026947765517D+02 E-N=-5.654692746930D+02 KE= 1.538954332738D+02 Symmetry A KE= 7.817256796953D+01 Symmetry B KE= 7.572286530425D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003936515 0.007355970 0.000832299 2 1 0.011652527 -0.026355571 0.008498312 3 6 0.003936515 0.007355970 -0.000832299 4 1 -0.011652527 -0.026355571 -0.008498312 5 6 -0.003837340 -0.011079776 -0.004079399 6 1 -0.014938521 -0.007665502 -0.005505867 7 1 0.013637520 0.037744878 0.015219685 8 6 0.003837340 -0.011079776 0.004079399 9 1 -0.013637520 0.037744878 -0.015219685 10 1 0.014938521 -0.007665502 0.005505867 ------------------------------------------------------------------- Cartesian Forces: Max 0.037744878 RMS 0.014790935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042922934 RMS 0.014787726 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00886 0.01812 0.01812 0.02687 0.02687 Eigenvalues --- 0.02687 0.02687 0.15994 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22002 0.22002 Eigenvalues --- 0.27666 0.27666 0.29480 0.29480 0.32385 Eigenvalues --- 0.32385 0.33350 0.54019 0.540191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.28730462D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05547460 RMS(Int)= 0.00050347 Iteration 2 RMS(Cart)= 0.00071037 RMS(Int)= 0.00000842 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15713 -0.03004 0.00000 -0.09455 -0.09455 2.06258 R2 2.81741 -0.01328 0.00000 -0.03726 -0.03726 2.78015 R3 2.56015 -0.01886 0.00000 -0.03350 -0.03350 2.52665 R4 2.15713 -0.03004 0.00000 -0.09455 -0.09455 2.06258 R5 2.56015 -0.01886 0.00000 -0.03350 -0.03350 2.52665 R6 2.10145 -0.01649 0.00000 -0.04756 -0.04756 2.05389 R7 2.19575 -0.04292 0.00000 -0.14330 -0.14330 2.05245 R8 2.19575 -0.04292 0.00000 -0.14330 -0.14330 2.05245 R9 2.10145 -0.01649 0.00000 -0.04756 -0.04756 2.05389 A1 2.03063 -0.00146 0.00000 -0.00518 -0.00519 2.02544 A2 2.07734 -0.00254 0.00000 -0.01108 -0.01109 2.06625 A3 2.17454 0.00401 0.00000 0.01658 0.01657 2.19111 A4 2.03063 -0.00146 0.00000 -0.00518 -0.00519 2.02544 A5 2.17454 0.00401 0.00000 0.01658 0.01657 2.19111 A6 2.07734 -0.00254 0.00000 -0.01108 -0.01109 2.06625 A7 2.05760 0.00904 0.00000 0.04944 0.04944 2.10704 A8 2.15264 -0.00476 0.00000 -0.02603 -0.02603 2.12661 A9 2.07295 -0.00428 0.00000 -0.02342 -0.02342 2.04953 A10 2.15264 -0.00476 0.00000 -0.02603 -0.02603 2.12661 A11 2.05760 0.00904 0.00000 0.04944 0.04944 2.10704 A12 2.07295 -0.00428 0.00000 -0.02342 -0.02342 2.04953 D1 0.51771 0.00033 0.00000 0.00788 0.00790 0.52561 D2 -2.58416 -0.00004 0.00000 -0.00137 -0.00137 -2.58552 D3 -2.58416 -0.00004 0.00000 -0.00137 -0.00137 -2.58552 D4 0.59716 -0.00042 0.00000 -0.01062 -0.01063 0.58652 D5 -3.07118 -0.00030 0.00000 -0.00671 -0.00670 -3.07788 D6 0.06729 -0.00036 0.00000 -0.00782 -0.00781 0.05947 D7 0.02971 0.00011 0.00000 0.00291 0.00291 0.03261 D8 -3.11501 0.00006 0.00000 0.00180 0.00179 -3.11322 D9 -3.11501 0.00006 0.00000 0.00180 0.00179 -3.11322 D10 0.02971 0.00011 0.00000 0.00291 0.00291 0.03261 D11 0.06729 -0.00036 0.00000 -0.00782 -0.00781 0.05947 D12 -3.07118 -0.00030 0.00000 -0.00671 -0.00670 -3.07788 Item Value Threshold Converged? Maximum Force 0.042923 0.000450 NO RMS Force 0.014788 0.000300 NO Maximum Displacement 0.153373 0.001800 NO RMS Displacement 0.055417 0.001200 NO Predicted change in Energy=-1.230244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726668 0.549993 -0.114256 2 1 0 -1.160593 1.496919 -0.440365 3 6 0 0.726668 0.549993 0.114256 4 1 0 1.160593 1.496919 0.440365 5 6 0 1.543298 -0.491505 -0.075705 6 1 0 2.604854 -0.412007 0.143537 7 1 0 1.180628 -1.442344 -0.455191 8 6 0 -1.543298 -0.491505 0.075705 9 1 0 -1.180628 -1.442344 0.455191 10 1 0 -2.604854 -0.412007 -0.143537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091469 0.000000 3 C 1.471192 2.183123 0.000000 4 H 2.183123 2.482657 1.091469 0.000000 5 C 2.497789 3.376067 1.337044 2.089646 0.000000 6 H 3.477203 4.261869 2.110423 2.412052 1.086872 7 H 2.779104 3.757765 2.121263 3.072732 1.086110 8 C 1.337044 2.089646 2.497789 3.376067 3.090307 9 H 2.121263 3.072732 2.779104 3.757765 2.933550 10 H 2.110423 2.412052 3.477203 4.261869 4.149468 6 7 8 9 10 6 H 0.000000 7 H 1.857011 0.000000 8 C 4.149468 2.933550 0.000000 9 H 3.935556 2.530677 1.086110 0.000000 10 H 5.217612 3.935556 1.086872 1.857011 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275925 -0.681885 0.550427 2 1 0 -0.691866 -1.030640 1.497352 3 6 0 0.275925 0.681885 0.550427 4 1 0 0.691866 1.030640 1.497352 5 6 0 0.275925 1.520317 -0.491071 6 1 0 0.729980 2.504596 -0.411573 7 1 0 -0.175862 1.253058 -1.441910 8 6 0 -0.275925 -1.520317 -0.491071 9 1 0 0.175862 -1.253058 -1.441910 10 1 0 -0.729980 -2.504596 -0.411573 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5957175 5.5943266 4.5473083 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6836621183 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 5279928. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -155.986391404 A.U. after 12 cycles Convg = 0.4878D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001896812 0.002176961 0.000526705 2 1 0.000749826 -0.000248859 -0.000008808 3 6 -0.001896812 0.002176961 -0.000526705 4 1 -0.000749826 -0.000248859 0.000008808 5 6 0.001983397 0.000108776 0.001165139 6 1 -0.000142000 -0.001313094 -0.000824286 7 1 0.000252332 -0.000723784 -0.000129746 8 6 -0.001983397 0.000108776 -0.001165139 9 1 -0.000252332 -0.000723784 0.000129746 10 1 0.000142000 -0.001313094 0.000824286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002176961 RMS 0.001082287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002748992 RMS 0.000928085 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.83D-01 RLast= 2.75D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00886 0.01807 0.01807 0.02686 0.02687 Eigenvalues --- 0.02687 0.02687 0.15777 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16045 0.22001 0.22009 Eigenvalues --- 0.27666 0.28726 0.29480 0.30305 0.32385 Eigenvalues --- 0.32455 0.33328 0.54019 0.551401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.36351028D-04. Quartic linear search produced a step of 0.00213. Iteration 1 RMS(Cart)= 0.01398510 RMS(Int)= 0.00012408 Iteration 2 RMS(Cart)= 0.00012000 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06258 -0.00051 -0.00020 -0.00191 -0.00211 2.06047 R2 2.78015 -0.00059 -0.00008 -0.00184 -0.00192 2.77822 R3 2.52665 0.00275 -0.00007 0.00503 0.00496 2.53160 R4 2.06258 -0.00051 -0.00020 -0.00191 -0.00211 2.06047 R5 2.52665 0.00275 -0.00007 0.00503 0.00496 2.53160 R6 2.05389 -0.00040 -0.00010 -0.00133 -0.00143 2.05246 R7 2.05245 0.00059 -0.00030 0.00189 0.00158 2.05403 R8 2.05245 0.00059 -0.00030 0.00189 0.00158 2.05403 R9 2.05389 -0.00040 -0.00010 -0.00133 -0.00143 2.05246 A1 2.02544 -0.00067 -0.00001 -0.00399 -0.00401 2.02143 A2 2.06625 0.00054 -0.00002 0.00354 0.00350 2.06975 A3 2.19111 0.00013 0.00004 0.00069 0.00071 2.19182 A4 2.02544 -0.00067 -0.00001 -0.00399 -0.00401 2.02143 A5 2.19111 0.00013 0.00004 0.00069 0.00071 2.19182 A6 2.06625 0.00054 -0.00002 0.00354 0.00350 2.06975 A7 2.10704 0.00166 0.00011 0.01044 0.01054 2.11758 A8 2.12661 -0.00032 -0.00006 -0.00203 -0.00210 2.12451 A9 2.04953 -0.00134 -0.00005 -0.00844 -0.00850 2.04103 A10 2.12661 -0.00032 -0.00006 -0.00203 -0.00210 2.12451 A11 2.10704 0.00166 0.00011 0.01044 0.01054 2.11758 A12 2.04953 -0.00134 -0.00005 -0.00844 -0.00850 2.04103 D1 0.52561 -0.00001 0.00002 -0.01106 -0.01106 0.51455 D2 -2.58552 -0.00018 0.00000 -0.02030 -0.02031 -2.60583 D3 -2.58552 -0.00018 0.00000 -0.02030 -0.02031 -2.60583 D4 0.58652 -0.00036 -0.00002 -0.02955 -0.02955 0.55697 D5 -3.07788 -0.00014 -0.00001 -0.00669 -0.00672 -3.08459 D6 0.05947 -0.00038 -0.00002 -0.01570 -0.01572 0.04375 D7 0.03261 0.00003 0.00001 0.00263 0.00264 0.03526 D8 -3.11322 -0.00022 0.00000 -0.00637 -0.00636 -3.11958 D9 -3.11322 -0.00022 0.00000 -0.00637 -0.00636 -3.11958 D10 0.03261 0.00003 0.00001 0.00263 0.00264 0.03526 D11 0.05947 -0.00038 -0.00002 -0.01570 -0.01572 0.04375 D12 -3.07788 -0.00014 -0.00001 -0.00669 -0.00672 -3.08459 Item Value Threshold Converged? Maximum Force 0.002749 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.039154 0.001800 NO RMS Displacement 0.013998 0.001200 NO Predicted change in Energy=-6.864199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726701 0.555537 -0.110715 2 1 0 -1.158555 1.504736 -0.429133 3 6 0 0.726701 0.555537 0.110715 4 1 0 1.158555 1.504736 0.429133 5 6 0 1.542430 -0.492016 -0.067974 6 1 0 2.606730 -0.420295 0.136402 7 1 0 1.174573 -1.446906 -0.434472 8 6 0 -1.542430 -0.492016 0.067974 9 1 0 -1.174573 -1.446906 0.434472 10 1 0 -2.606730 -0.420295 -0.136402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090352 0.000000 3 C 1.470173 2.178671 0.000000 4 H 2.178671 2.470955 1.090352 0.000000 5 C 2.499630 3.378280 1.339667 2.093202 0.000000 6 H 3.482108 4.266491 2.118352 2.426654 1.086116 7 H 2.780186 3.762407 2.123109 3.075429 1.086947 8 C 1.339667 2.093202 2.499630 3.378280 3.087854 9 H 2.123109 3.075429 2.780186 3.762407 2.923418 10 H 2.118352 2.426654 3.482108 4.266491 4.150344 6 7 8 9 10 6 H 0.000000 7 H 1.852269 0.000000 8 C 4.150344 2.923418 0.000000 9 H 3.929507 2.504705 1.086947 0.000000 10 H 5.220593 3.929507 1.086116 1.852269 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263651 -0.686178 0.554293 2 1 0 -0.667102 -1.039894 1.503492 3 6 0 0.263651 0.686178 0.554293 4 1 0 0.667102 1.039894 1.503492 5 6 0 0.263651 1.521249 -0.493260 6 1 0 0.691032 2.517166 -0.421539 7 1 0 -0.173073 1.240336 -1.448150 8 6 0 -0.263651 -1.521249 -0.493260 9 1 0 0.173073 -1.240336 -1.448150 10 1 0 -0.691032 -2.517166 -0.421539 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4697879 5.6060130 4.5406812 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6268388742 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 5279928. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -155.986468585 A.U. after 11 cycles Convg = 0.4774D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194565 -0.000815010 0.000173360 2 1 -0.000023446 0.000234677 0.000157446 3 6 0.000194565 -0.000815010 -0.000173360 4 1 0.000023446 0.000234677 -0.000157446 5 6 -0.000297170 0.001071045 0.000305643 6 1 0.000085445 -0.000326358 -0.000041502 7 1 0.000104942 -0.000164353 -0.000070082 8 6 0.000297170 0.001071045 -0.000305643 9 1 -0.000104942 -0.000164353 0.000070082 10 1 -0.000085445 -0.000326358 0.000041502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071045 RMS 0.000391569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000546417 RMS 0.000219157 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.12D+00 RLast= 5.48D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00775 0.01810 0.01863 0.02685 0.02687 Eigenvalues --- 0.02688 0.02814 0.13176 0.15998 0.16000 Eigenvalues --- 0.16000 0.16034 0.16046 0.22001 0.22104 Eigenvalues --- 0.27666 0.28732 0.29480 0.30608 0.32385 Eigenvalues --- 0.32660 0.33539 0.54019 0.614931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.26956054D-05. Quartic linear search produced a step of 0.10094. Iteration 1 RMS(Cart)= 0.00738950 RMS(Int)= 0.00002619 Iteration 2 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06047 0.00017 -0.00021 0.00055 0.00034 2.06081 R2 2.77822 0.00009 -0.00019 0.00028 0.00009 2.77831 R3 2.53160 -0.00055 0.00050 -0.00118 -0.00068 2.53093 R4 2.06047 0.00017 -0.00021 0.00055 0.00034 2.06081 R5 2.53160 -0.00055 0.00050 -0.00118 -0.00068 2.53093 R6 2.05246 0.00006 -0.00014 0.00015 0.00001 2.05247 R7 2.05403 0.00013 0.00016 0.00037 0.00053 2.05456 R8 2.05403 0.00013 0.00016 0.00037 0.00053 2.05456 R9 2.05246 0.00006 -0.00014 0.00015 0.00001 2.05247 A1 2.02143 -0.00025 -0.00040 -0.00140 -0.00180 2.01963 A2 2.06975 -0.00008 0.00035 -0.00031 0.00005 2.06979 A3 2.19182 0.00033 0.00007 0.00165 0.00172 2.19354 A4 2.02143 -0.00025 -0.00040 -0.00140 -0.00180 2.01963 A5 2.19182 0.00033 0.00007 0.00165 0.00172 2.19354 A6 2.06975 -0.00008 0.00035 -0.00031 0.00005 2.06979 A7 2.11758 0.00034 0.00106 0.00234 0.00340 2.12097 A8 2.12451 -0.00001 -0.00021 -0.00008 -0.00029 2.12422 A9 2.04103 -0.00033 -0.00086 -0.00225 -0.00310 2.03792 A10 2.12451 -0.00001 -0.00021 -0.00008 -0.00029 2.12422 A11 2.11758 0.00034 0.00106 0.00234 0.00340 2.12097 A12 2.04103 -0.00033 -0.00086 -0.00225 -0.00310 2.03792 D1 0.51455 -0.00016 -0.00112 -0.01555 -0.01666 0.49789 D2 -2.60583 -0.00011 -0.00205 -0.01241 -0.01446 -2.62029 D3 -2.60583 -0.00011 -0.00205 -0.01241 -0.01446 -2.62029 D4 0.55697 -0.00006 -0.00298 -0.00927 -0.01226 0.54472 D5 -3.08459 0.00005 -0.00068 0.00273 0.00205 -3.08254 D6 0.04375 0.00007 -0.00159 0.00371 0.00212 0.04588 D7 0.03526 0.00000 0.00027 -0.00050 -0.00023 0.03503 D8 -3.11958 0.00002 -0.00064 0.00048 -0.00016 -3.11974 D9 -3.11958 0.00002 -0.00064 0.00048 -0.00016 -3.11974 D10 0.03526 0.00000 0.00027 -0.00050 -0.00023 0.03503 D11 0.04375 0.00007 -0.00159 0.00371 0.00212 0.04588 D12 -3.08459 0.00005 -0.00068 0.00273 0.00205 -3.08254 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.020458 0.001800 NO RMS Displacement 0.007389 0.001200 NO Predicted change in Energy=-7.499644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727008 0.555915 -0.108839 2 1 0 -1.159144 1.508147 -0.418308 3 6 0 0.727008 0.555915 0.108839 4 1 0 1.159144 1.508147 0.418308 5 6 0 1.542898 -0.491882 -0.064924 6 1 0 2.608027 -0.421607 0.135621 7 1 0 1.174533 -1.449516 -0.424522 8 6 0 -1.542898 -0.491882 0.064924 9 1 0 -1.174533 -1.449516 0.424522 10 1 0 -2.608027 -0.421607 -0.135621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090531 0.000000 3 C 1.470220 2.177659 0.000000 4 H 2.177659 2.464627 1.090531 0.000000 5 C 2.500456 3.380241 1.339309 2.093059 0.000000 6 H 3.483931 4.268767 2.120024 2.429635 1.086121 7 H 2.781594 3.767474 2.122853 3.075446 1.087229 8 C 1.339309 2.093059 2.500456 3.380241 3.088526 9 H 2.122853 3.075446 2.781594 3.767474 2.922508 10 H 2.120024 2.429635 3.483931 4.268767 4.152122 6 7 8 9 10 6 H 0.000000 7 H 1.850746 0.000000 8 C 4.152122 2.922508 0.000000 9 H 3.930372 2.497796 1.087229 0.000000 10 H 5.223103 3.930372 1.086121 1.850746 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257889 -0.688389 0.554500 2 1 0 -0.650585 -1.046583 1.506732 3 6 0 0.257889 0.688389 0.554500 4 1 0 0.650585 1.046583 1.506732 5 6 0 0.257889 1.522577 -0.493297 6 1 0 0.675905 2.522569 -0.423022 7 1 0 -0.170552 1.237198 -1.450931 8 6 0 -0.257889 -1.522577 -0.493297 9 1 0 0.170552 -1.237198 -1.450931 10 1 0 -0.675905 -2.522569 -0.423022 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4800345 5.6056526 4.5363375 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6220049705 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 5279928. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -155.986478953 A.U. after 9 cycles Convg = 0.4366D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149407 -0.000224350 0.000118648 2 1 -0.000016979 0.000056876 0.000042051 3 6 0.000149407 -0.000224350 -0.000118648 4 1 0.000016979 0.000056876 -0.000042051 5 6 -0.000200700 0.000186945 0.000036329 6 1 0.000032933 0.000019790 0.000014444 7 1 0.000047329 -0.000039261 0.000014841 8 6 0.000200700 0.000186945 -0.000036329 9 1 -0.000047329 -0.000039261 -0.000014841 10 1 -0.000032933 0.000019790 -0.000014444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224350 RMS 0.000107784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000214558 RMS 0.000082830 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.38D+00 RLast= 3.03D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00523 0.01811 0.01889 0.02687 0.02688 Eigenvalues --- 0.02712 0.02816 0.14238 0.15998 0.16000 Eigenvalues --- 0.16000 0.16034 0.17279 0.21579 0.22001 Eigenvalues --- 0.27666 0.28821 0.29480 0.30429 0.32385 Eigenvalues --- 0.32574 0.33463 0.54019 0.606231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.28579805D-06. Quartic linear search produced a step of 0.23258. Iteration 1 RMS(Cart)= 0.00409124 RMS(Int)= 0.00000811 Iteration 2 RMS(Cart)= 0.00001292 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00005 0.00008 0.00006 0.00014 2.06094 R2 2.77831 0.00003 0.00002 0.00005 0.00007 2.77838 R3 2.53093 -0.00021 -0.00016 -0.00023 -0.00039 2.53054 R4 2.06081 0.00005 0.00008 0.00006 0.00014 2.06094 R5 2.53093 -0.00021 -0.00016 -0.00023 -0.00039 2.53054 R6 2.05247 0.00004 0.00000 0.00009 0.00009 2.05256 R7 2.05456 0.00001 0.00012 0.00001 0.00013 2.05470 R8 2.05456 0.00001 0.00012 0.00001 0.00013 2.05470 R9 2.05247 0.00004 0.00000 0.00009 0.00009 2.05256 A1 2.01963 -0.00009 -0.00042 -0.00040 -0.00082 2.01881 A2 2.06979 -0.00007 0.00001 -0.00025 -0.00024 2.06956 A3 2.19354 0.00016 0.00040 0.00067 0.00107 2.19461 A4 2.01963 -0.00009 -0.00042 -0.00040 -0.00082 2.01881 A5 2.19354 0.00016 0.00040 0.00067 0.00107 2.19461 A6 2.06979 -0.00007 0.00001 -0.00025 -0.00024 2.06956 A7 2.12097 -0.00007 0.00079 -0.00067 0.00012 2.12109 A8 2.12422 0.00010 -0.00007 0.00072 0.00065 2.12486 A9 2.03792 -0.00003 -0.00072 -0.00003 -0.00076 2.03717 A10 2.12422 0.00010 -0.00007 0.00072 0.00065 2.12486 A11 2.12097 -0.00007 0.00079 -0.00067 0.00012 2.12109 A12 2.03792 -0.00003 -0.00072 -0.00003 -0.00076 2.03717 D1 0.49789 -0.00005 -0.00388 -0.00217 -0.00604 0.49185 D2 -2.62029 -0.00006 -0.00336 -0.00356 -0.00693 -2.62721 D3 -2.62029 -0.00006 -0.00336 -0.00356 -0.00693 -2.62721 D4 0.54472 -0.00007 -0.00285 -0.00496 -0.00781 0.53691 D5 -3.08254 -0.00002 0.00048 -0.00179 -0.00131 -3.08386 D6 0.04588 0.00001 0.00049 -0.00078 -0.00029 0.04559 D7 0.03503 -0.00001 -0.00005 -0.00036 -0.00041 0.03461 D8 -3.11974 0.00001 -0.00004 0.00065 0.00061 -3.11913 D9 -3.11974 0.00001 -0.00004 0.00065 0.00061 -3.11913 D10 0.03503 -0.00001 -0.00005 -0.00036 -0.00041 0.03461 D11 0.04588 0.00001 0.00049 -0.00078 -0.00029 0.04559 D12 -3.08254 -0.00002 0.00048 -0.00179 -0.00131 -3.08386 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.011468 0.001800 NO RMS Displacement 0.004094 0.001200 NO Predicted change in Energy=-1.766512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727257 0.555988 -0.107283 2 1 0 -1.159695 1.509385 -0.412973 3 6 0 0.727257 0.555988 0.107283 4 1 0 1.159695 1.509385 0.412973 5 6 0 1.543169 -0.491974 -0.063762 6 1 0 2.608608 -0.420701 0.135030 7 1 0 1.175133 -1.451642 -0.418454 8 6 0 -1.543169 -0.491974 0.063762 9 1 0 -1.175133 -1.451642 0.418454 10 1 0 -2.608608 -0.420701 -0.135030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090603 0.000000 3 C 1.470255 2.177205 0.000000 4 H 2.177205 2.462064 1.090603 0.000000 5 C 2.500990 3.381251 1.339102 2.092789 0.000000 6 H 3.484341 4.269151 2.119947 2.429368 1.086167 7 H 2.783252 3.770826 2.123104 3.075579 1.087299 8 C 1.339102 2.092789 2.500990 3.381251 3.088972 9 H 2.123104 3.075579 2.783252 3.770826 2.922784 10 H 2.119947 2.429368 3.484341 4.269151 4.153001 6 7 8 9 10 6 H 0.000000 7 H 1.850415 0.000000 8 C 4.153001 2.922784 0.000000 9 H 3.931904 2.494828 1.087299 0.000000 10 H 5.224202 3.931904 1.086167 1.850415 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254217 -0.689772 0.554579 2 1 0 -0.642130 -1.050290 1.507976 3 6 0 0.254217 0.689772 0.554579 4 1 0 0.642130 1.050290 1.507976 5 6 0 0.254217 1.523421 -0.493382 6 1 0 0.667384 2.525405 -0.422109 7 1 0 -0.168441 1.235989 -1.453050 8 6 0 -0.254217 -1.523421 -0.493382 9 1 0 0.168441 -1.235989 -1.453050 10 1 0 -0.667384 -2.525405 -0.422109 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4880204 5.6050868 4.5337758 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6192420354 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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. Keep R1 integrals in memory in canonical form, NReq= 5279928. SCF Done: E(RB+HF-LYP) = -155.986481461 A.U. after 7 cycles Convg = 0.9659D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013036 0.000014967 -0.000033688 2 1 -0.000018148 0.000003892 0.000065086 3 6 0.000013036 0.000014967 0.000033688 4 1 0.000018148 0.000003892 -0.000065086 5 6 -0.000029782 -0.000098704 0.000013378 6 1 0.000001557 0.000061565 -0.000001860 7 1 0.000016731 0.000018281 -0.000004061 8 6 0.000029782 -0.000098704 -0.000013378 9 1 -0.000016731 0.000018281 0.000004061 10 1 -0.000001557 0.000061565 0.000001860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098704 RMS 0.000037722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090001 RMS 0.000038892 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.42D+00 RLast= 1.43D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00393 0.01811 0.01996 0.02687 0.02687 Eigenvalues --- 0.02828 0.02873 0.14351 0.15998 0.16000 Eigenvalues --- 0.16000 0.16034 0.16702 0.19436 0.22001 Eigenvalues --- 0.27666 0.28812 0.29480 0.31146 0.32385 Eigenvalues --- 0.32742 0.33484 0.54019 0.624911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.44004100D-07. Quartic linear search produced a step of 0.23570. Iteration 1 RMS(Cart)= 0.00203685 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06094 -0.00001 0.00003 -0.00004 0.00000 2.06094 R2 2.77838 0.00002 0.00002 0.00006 0.00007 2.77845 R3 2.53054 0.00001 -0.00009 0.00004 -0.00005 2.53049 R4 2.06094 -0.00001 0.00003 -0.00004 0.00000 2.06094 R5 2.53054 0.00001 -0.00009 0.00004 -0.00005 2.53049 R6 2.05256 0.00001 0.00002 0.00001 0.00003 2.05259 R7 2.05470 -0.00002 0.00003 -0.00007 -0.00004 2.05466 R8 2.05470 -0.00002 0.00003 -0.00007 -0.00004 2.05466 R9 2.05256 0.00001 0.00002 0.00001 0.00003 2.05259 A1 2.01881 -0.00002 -0.00019 -0.00015 -0.00034 2.01846 A2 2.06956 -0.00005 -0.00006 -0.00025 -0.00031 2.06925 A3 2.19461 0.00007 0.00025 0.00038 0.00063 2.19524 A4 2.01881 -0.00002 -0.00019 -0.00015 -0.00034 2.01846 A5 2.19461 0.00007 0.00025 0.00038 0.00063 2.19524 A6 2.06956 -0.00005 -0.00006 -0.00025 -0.00031 2.06925 A7 2.12109 -0.00009 0.00003 -0.00049 -0.00047 2.12063 A8 2.12486 0.00006 0.00015 0.00035 0.00050 2.12537 A9 2.03717 0.00003 -0.00018 0.00014 -0.00004 2.03712 A10 2.12486 0.00006 0.00015 0.00035 0.00050 2.12537 A11 2.12109 -0.00009 0.00003 -0.00049 -0.00047 2.12063 A12 2.03717 0.00003 -0.00018 0.00014 -0.00004 2.03712 D1 0.49185 -0.00006 -0.00142 -0.00317 -0.00459 0.48726 D2 -2.62721 -0.00004 -0.00163 -0.00190 -0.00353 -2.63075 D3 -2.62721 -0.00004 -0.00163 -0.00190 -0.00353 -2.63075 D4 0.53691 -0.00003 -0.00184 -0.00064 -0.00248 0.53443 D5 -3.08386 0.00002 -0.00031 0.00115 0.00084 -3.08302 D6 0.04559 0.00000 -0.00007 0.00014 0.00007 0.04566 D7 0.03461 0.00000 -0.00010 -0.00014 -0.00024 0.03437 D8 -3.11913 -0.00002 0.00014 -0.00116 -0.00101 -3.12014 D9 -3.11913 -0.00002 0.00014 -0.00116 -0.00101 -3.12014 D10 0.03461 0.00000 -0.00010 -0.00014 -0.00024 0.03437 D11 0.04559 0.00000 -0.00007 0.00014 0.00007 0.04566 D12 -3.08386 0.00002 -0.00031 0.00115 0.00084 -3.08302 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005146 0.001800 NO RMS Displacement 0.002037 0.001200 NO Predicted change in Energy=-6.967226D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727326 0.555646 -0.106941 2 1 0 -1.159888 1.509744 -0.410250 3 6 0 0.727326 0.555646 0.106941 4 1 0 1.159888 1.509744 0.410250 5 6 0 1.543613 -0.492175 -0.062974 6 1 0 2.609190 -0.419445 0.134642 7 1 0 1.176348 -1.452713 -0.416045 8 6 0 -1.543613 -0.492175 0.062974 9 1 0 -1.176348 -1.452713 0.416045 10 1 0 -2.609190 -0.419445 -0.134642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090601 0.000000 3 C 1.470292 2.177009 0.000000 4 H 2.177009 2.460605 1.090601 0.000000 5 C 2.501405 3.381893 1.339076 2.092574 0.000000 6 H 3.484466 4.269031 2.119665 2.428622 1.086184 7 H 2.784425 3.772822 2.123356 3.075579 1.087280 8 C 1.339076 2.092574 2.501405 3.381893 3.089795 9 H 2.123356 3.075579 2.784425 3.772822 2.924086 10 H 2.119665 2.428622 3.484466 4.269031 4.154058 6 7 8 9 10 6 H 0.000000 7 H 1.850388 0.000000 8 C 4.154058 2.924086 0.000000 9 H 3.934098 2.495506 1.087280 0.000000 10 H 5.225323 3.934098 1.086184 1.850388 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252917 -0.690270 0.554418 2 1 0 -0.638012 -1.051944 1.508517 3 6 0 0.252917 0.690270 0.554418 4 1 0 0.638012 1.051944 1.508517 5 6 0 0.252917 1.524054 -0.493402 6 1 0 0.663537 2.526998 -0.420672 7 1 0 -0.167589 1.236447 -1.453941 8 6 0 -0.252917 -1.524054 -0.493402 9 1 0 0.167589 -1.236447 -1.453941 10 1 0 -0.663537 -2.526998 -0.420672 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4978176 5.6029038 4.5317241 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6130994262 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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. Keep R1 integrals in memory in canonical form, NReq= 5279928. SCF Done: E(RB+HF-LYP) = -155.986482382 A.U. after 7 cycles Convg = 0.9501D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043185 0.000062938 0.000045629 2 1 -0.000008580 -0.000009077 0.000023049 3 6 -0.000043185 0.000062938 -0.000045629 4 1 0.000008580 -0.000009077 -0.000023049 5 6 0.000029364 -0.000093941 -0.000013685 6 1 -0.000009015 0.000030425 0.000008820 7 1 -0.000011122 0.000009655 0.000012675 8 6 -0.000029364 -0.000093941 0.000013685 9 1 0.000011122 0.000009655 -0.000012675 10 1 0.000009015 0.000030425 -0.000008820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093941 RMS 0.000036453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049340 RMS 0.000023181 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.32D+00 RLast= 7.61D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00338 0.01811 0.02147 0.02687 0.02688 Eigenvalues --- 0.02852 0.03346 0.12739 0.15219 0.15998 Eigenvalues --- 0.16000 0.16000 0.16053 0.19538 0.22001 Eigenvalues --- 0.27666 0.28735 0.29480 0.30977 0.32385 Eigenvalues --- 0.32812 0.34037 0.54019 0.677561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.89439163D-07. Quartic linear search produced a step of 0.18681. Iteration 1 RMS(Cart)= 0.00253794 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06094 -0.00001 0.00000 -0.00002 -0.00002 2.06091 R2 2.77845 -0.00003 0.00001 -0.00010 -0.00008 2.77837 R3 2.53049 0.00005 -0.00001 0.00005 0.00004 2.53053 R4 2.06094 -0.00001 0.00000 -0.00002 -0.00002 2.06091 R5 2.53049 0.00005 -0.00001 0.00005 0.00004 2.53053 R6 2.05259 0.00000 0.00001 -0.00001 0.00000 2.05259 R7 2.05466 -0.00001 -0.00001 -0.00002 -0.00003 2.05463 R8 2.05466 -0.00001 -0.00001 -0.00002 -0.00003 2.05463 R9 2.05259 0.00000 0.00001 -0.00001 0.00000 2.05259 A1 2.01846 0.00001 -0.00006 -0.00011 -0.00018 2.01829 A2 2.06925 -0.00001 -0.00006 -0.00014 -0.00020 2.06905 A3 2.19524 0.00000 0.00012 0.00028 0.00040 2.19564 A4 2.01846 0.00001 -0.00006 -0.00011 -0.00018 2.01829 A5 2.19524 0.00000 0.00012 0.00028 0.00040 2.19564 A6 2.06925 -0.00001 -0.00006 -0.00014 -0.00020 2.06905 A7 2.12063 -0.00004 -0.00009 -0.00022 -0.00031 2.12032 A8 2.12537 0.00001 0.00009 0.00018 0.00027 2.12564 A9 2.03712 0.00003 -0.00001 0.00005 0.00004 2.03717 A10 2.12537 0.00001 0.00009 0.00018 0.00027 2.12564 A11 2.12063 -0.00004 -0.00009 -0.00022 -0.00031 2.12032 A12 2.03712 0.00003 -0.00001 0.00005 0.00004 2.03717 D1 0.48726 -0.00002 -0.00086 -0.00270 -0.00356 0.48370 D2 -2.63075 -0.00003 -0.00066 -0.00374 -0.00440 -2.63515 D3 -2.63075 -0.00003 -0.00066 -0.00374 -0.00440 -2.63515 D4 0.53443 -0.00005 -0.00046 -0.00479 -0.00525 0.52918 D5 -3.08302 -0.00002 0.00016 -0.00107 -0.00092 -3.08393 D6 0.04566 0.00000 0.00001 -0.00013 -0.00011 0.04554 D7 0.03437 0.00000 -0.00005 0.00000 -0.00005 0.03432 D8 -3.12014 0.00002 -0.00019 0.00095 0.00076 -3.11939 D9 -3.12014 0.00002 -0.00019 0.00095 0.00076 -3.11939 D10 0.03437 0.00000 -0.00005 0.00000 -0.00005 0.03432 D11 0.04566 0.00000 0.00001 -0.00013 -0.00011 0.04554 D12 -3.08302 -0.00002 0.00016 -0.00107 -0.00092 -3.08393 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007114 0.001800 NO RMS Displacement 0.002538 0.001200 NO Predicted change in Energy=-5.204194D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727455 0.555907 -0.105907 2 1 0 -1.160510 1.510497 -0.406914 3 6 0 0.727455 0.555907 0.105907 4 1 0 1.160510 1.510497 0.406914 5 6 0 1.543532 -0.492381 -0.062303 6 1 0 2.609220 -0.419004 0.134470 7 1 0 1.176072 -1.453961 -0.412280 8 6 0 -1.543532 -0.492381 0.062303 9 1 0 -1.176072 -1.453961 0.412280 10 1 0 -2.609220 -0.419004 -0.134470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090589 0.000000 3 C 1.470248 2.176842 0.000000 4 H 2.176842 2.459563 1.090589 0.000000 5 C 2.501638 3.382621 1.339098 2.092460 0.000000 6 H 3.484485 4.269302 2.119506 2.428160 1.086184 7 H 2.785112 3.774607 2.123522 3.075603 1.087266 8 C 1.339098 2.092460 2.501638 3.382621 3.089577 9 H 2.123522 3.075603 2.785112 3.774607 2.923373 10 H 2.119506 2.428160 3.484485 4.269302 4.154027 6 7 8 9 10 6 H 0.000000 7 H 1.850402 0.000000 8 C 4.154027 2.923373 0.000000 9 H 3.934050 2.492484 1.087266 0.000000 10 H 5.225366 3.934050 1.086184 1.850402 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250582 -0.691098 0.554661 2 1 0 -0.632815 -1.054471 1.509251 3 6 0 0.250582 0.691098 0.554661 4 1 0 0.632815 1.054471 1.509251 5 6 0 0.250582 1.524330 -0.493627 6 1 0 0.658440 2.528353 -0.420250 7 1 0 -0.166371 1.235087 -1.455207 8 6 0 -0.250582 -1.524330 -0.493627 9 1 0 0.166371 -1.235087 -1.455207 10 1 0 -0.658440 -2.528353 -0.420250 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4943933 5.6040706 4.5307734 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6123866161 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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. Keep R1 integrals in memory in canonical form, NReq= 5279928. SCF Done: E(RB+HF-LYP) = -155.986483205 A.U. after 7 cycles Convg = 0.6054D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036719 0.000045297 -0.000033451 2 1 -0.000010538 -0.000006192 0.000033970 3 6 -0.000036719 0.000045297 0.000033451 4 1 0.000010538 -0.000006192 -0.000033970 5 6 0.000036036 -0.000065427 0.000019865 6 1 -0.000006565 0.000016327 -0.000017355 7 1 -0.000010930 0.000009995 -0.000009897 8 6 -0.000036036 -0.000065427 -0.000019865 9 1 0.000010930 0.000009995 0.000009897 10 1 0.000006565 0.000016327 0.000017355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065427 RMS 0.000029125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041285 RMS 0.000015620 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.58D+00 RLast= 9.09D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00330 0.01811 0.02148 0.02687 0.02687 Eigenvalues --- 0.02835 0.03619 0.11495 0.15642 0.15998 Eigenvalues --- 0.16000 0.16000 0.16128 0.19680 0.22001 Eigenvalues --- 0.27666 0.28716 0.29480 0.30636 0.32385 Eigenvalues --- 0.32706 0.33860 0.54019 0.664951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.89762084D-08. Quartic linear search produced a step of 0.11011. Iteration 1 RMS(Cart)= 0.00099058 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06091 -0.00001 0.00000 -0.00003 -0.00003 2.06088 R2 2.77837 -0.00001 -0.00001 -0.00003 -0.00004 2.77833 R3 2.53053 0.00004 0.00000 0.00006 0.00006 2.53059 R4 2.06091 -0.00001 0.00000 -0.00003 -0.00003 2.06088 R5 2.53053 0.00004 0.00000 0.00006 0.00006 2.53059 R6 2.05259 -0.00001 0.00000 -0.00002 -0.00002 2.05257 R7 2.05463 0.00000 0.00000 -0.00001 -0.00001 2.05462 R8 2.05463 0.00000 0.00000 -0.00001 -0.00001 2.05462 R9 2.05259 -0.00001 0.00000 -0.00002 -0.00002 2.05257 A1 2.01829 0.00002 -0.00002 0.00004 0.00002 2.01831 A2 2.06905 0.00000 -0.00002 -0.00008 -0.00010 2.06895 A3 2.19564 -0.00001 0.00004 0.00003 0.00007 2.19571 A4 2.01829 0.00002 -0.00002 0.00004 0.00002 2.01831 A5 2.19564 -0.00001 0.00004 0.00003 0.00007 2.19571 A6 2.06905 0.00000 -0.00002 -0.00008 -0.00010 2.06895 A7 2.12032 -0.00001 -0.00003 -0.00007 -0.00010 2.12022 A8 2.12564 -0.00001 0.00003 -0.00002 0.00001 2.12565 A9 2.03717 0.00002 0.00000 0.00008 0.00009 2.03725 A10 2.12564 -0.00001 0.00003 -0.00002 0.00001 2.12565 A11 2.12032 -0.00001 -0.00003 -0.00007 -0.00010 2.12022 A12 2.03717 0.00002 0.00000 0.00008 0.00009 2.03725 D1 0.48370 -0.00003 -0.00039 -0.00199 -0.00238 0.48132 D2 -2.63515 -0.00002 -0.00048 -0.00148 -0.00196 -2.63712 D3 -2.63515 -0.00002 -0.00048 -0.00148 -0.00196 -2.63712 D4 0.52918 -0.00001 -0.00058 -0.00096 -0.00154 0.52764 D5 -3.08393 0.00001 -0.00010 0.00045 0.00035 -3.08358 D6 0.04554 -0.00001 -0.00001 -0.00010 -0.00011 0.04543 D7 0.03432 0.00000 -0.00001 -0.00007 -0.00008 0.03424 D8 -3.11939 -0.00001 0.00008 -0.00063 -0.00054 -3.11993 D9 -3.11939 -0.00001 0.00008 -0.00063 -0.00054 -3.11993 D10 0.03432 0.00000 -0.00001 -0.00007 -0.00008 0.03424 D11 0.04554 -0.00001 -0.00001 -0.00010 -0.00011 0.04543 D12 -3.08393 0.00001 -0.00010 0.00045 0.00035 -3.08358 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002619 0.001800 NO RMS Displacement 0.000991 0.001200 YES Predicted change in Energy=-1.445499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727467 0.555955 -0.105756 2 1 0 -1.160760 1.510800 -0.405544 3 6 0 0.727467 0.555955 0.105756 4 1 0 1.160760 1.510800 0.405544 5 6 0 1.543486 -0.492524 -0.061800 6 1 0 2.609269 -0.418797 0.134266 7 1 0 1.175922 -1.454378 -0.410894 8 6 0 -1.543486 -0.492524 0.061800 9 1 0 -1.175922 -1.454378 0.410894 10 1 0 -2.609269 -0.418797 -0.134266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090571 0.000000 3 C 1.470227 2.176823 0.000000 4 H 2.176823 2.459130 1.090571 0.000000 5 C 2.501693 3.382960 1.339131 2.092414 0.000000 6 H 3.484474 4.269410 2.119466 2.427986 1.086173 7 H 2.785217 3.775234 2.123553 3.075562 1.087259 8 C 1.339131 2.092414 2.501693 3.382960 3.089446 9 H 2.123553 3.075562 2.785217 3.775234 2.922975 10 H 2.119466 2.427986 3.484474 4.269410 4.154042 6 7 8 9 10 6 H 0.000000 7 H 1.850436 0.000000 8 C 4.154042 2.922975 0.000000 9 H 3.934034 2.491286 1.087259 0.000000 10 H 5.225443 3.934034 1.086173 1.850436 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249915 -0.691328 0.554741 2 1 0 -0.630727 -1.055468 1.509586 3 6 0 0.249915 0.691328 0.554741 4 1 0 0.630727 1.055468 1.509586 5 6 0 0.249915 1.524372 -0.493738 6 1 0 0.656342 2.528938 -0.420011 7 1 0 -0.165976 1.234536 -1.455592 8 6 0 -0.249915 -1.524372 -0.493738 9 1 0 0.165976 -1.234536 -1.455592 10 1 0 -0.656342 -2.528938 -0.420011 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4928790 5.6046256 4.5305005 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6122359937 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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. Keep R1 integrals in memory in canonical form, NReq= 5279928. SCF Done: E(RB+HF-LYP) = -155.986483471 A.U. after 7 cycles Convg = 0.3887D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010131 0.000021269 0.000013250 2 1 -0.000004348 -0.000002173 0.000015087 3 6 -0.000010131 0.000021269 -0.000013250 4 1 0.000004348 -0.000002173 -0.000015087 5 6 0.000018770 -0.000024259 0.000000172 6 1 -0.000002993 0.000002468 -0.000004422 7 1 -0.000005139 0.000002694 -0.000002761 8 6 -0.000018770 -0.000024259 -0.000000172 9 1 0.000005139 0.000002694 0.000002761 10 1 0.000002993 0.000002468 0.000004422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024259 RMS 0.000011543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020769 RMS 0.000007318 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Trust test= 1.84D+00 RLast= 4.09D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00339 0.01811 0.02155 0.02687 0.02688 Eigenvalues --- 0.02861 0.03843 0.11162 0.15259 0.15998 Eigenvalues --- 0.16000 0.16000 0.16094 0.19567 0.22001 Eigenvalues --- 0.27666 0.28728 0.29480 0.30345 0.32385 Eigenvalues --- 0.32548 0.33682 0.54019 0.616241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.92862919D-08. Quartic linear search produced a step of 0.09816. Iteration 1 RMS(Cart)= 0.00047390 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06088 0.00000 0.00000 -0.00002 -0.00002 2.06086 R2 2.77833 0.00000 0.00000 0.00001 0.00001 2.77834 R3 2.53059 0.00002 0.00001 0.00004 0.00005 2.53064 R4 2.06088 0.00000 0.00000 -0.00002 -0.00002 2.06086 R5 2.53059 0.00002 0.00001 0.00004 0.00005 2.53064 R6 2.05257 0.00000 0.00000 -0.00001 -0.00001 2.05256 R7 2.05462 0.00000 0.00000 -0.00001 -0.00001 2.05461 R8 2.05462 0.00000 0.00000 -0.00001 -0.00001 2.05461 R9 2.05257 0.00000 0.00000 -0.00001 -0.00001 2.05256 A1 2.01831 0.00000 0.00000 0.00000 0.00000 2.01831 A2 2.06895 0.00000 -0.00001 -0.00005 -0.00005 2.06889 A3 2.19571 0.00000 0.00001 0.00005 0.00006 2.19577 A4 2.01831 0.00000 0.00000 0.00000 0.00000 2.01831 A5 2.19571 0.00000 0.00001 0.00005 0.00006 2.19577 A6 2.06895 0.00000 -0.00001 -0.00005 -0.00005 2.06889 A7 2.12022 0.00000 -0.00001 -0.00003 -0.00004 2.12018 A8 2.12565 0.00000 0.00000 0.00000 0.00001 2.12565 A9 2.03725 0.00001 0.00001 0.00003 0.00003 2.03729 A10 2.12565 0.00000 0.00000 0.00000 0.00001 2.12565 A11 2.12022 0.00000 -0.00001 -0.00003 -0.00004 2.12018 A12 2.03725 0.00001 0.00001 0.00003 0.00003 2.03729 D1 0.48132 -0.00001 -0.00023 -0.00044 -0.00067 0.48065 D2 -2.63712 -0.00001 -0.00019 -0.00068 -0.00087 -2.63799 D3 -2.63712 -0.00001 -0.00019 -0.00068 -0.00087 -2.63799 D4 0.52764 -0.00002 -0.00015 -0.00092 -0.00107 0.52656 D5 -3.08358 0.00000 0.00003 -0.00014 -0.00011 -3.08369 D6 0.04543 0.00000 -0.00001 0.00003 0.00002 0.04545 D7 0.03424 0.00000 -0.00001 0.00011 0.00010 0.03435 D8 -3.11993 0.00001 -0.00005 0.00028 0.00023 -3.11970 D9 -3.11993 0.00001 -0.00005 0.00028 0.00023 -3.11970 D10 0.03424 0.00000 -0.00001 0.00011 0.00010 0.03435 D11 0.04543 0.00000 -0.00001 0.00003 0.00002 0.04545 D12 -3.08358 0.00000 0.00003 -0.00014 -0.00011 -3.08369 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-4.038003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4702 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3391 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0906 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3391 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0862 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0873 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.6405 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5419 -DE/DX = 0.0 ! ! A3 A(3,1,8) 125.8048 -DE/DX = 0.0 ! ! A4 A(1,3,4) 115.6405 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.8048 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.5419 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.4796 -DE/DX = 0.0 ! ! A8 A(3,5,7) 121.7907 -DE/DX = 0.0 ! ! A9 A(6,5,7) 116.7261 -DE/DX = 0.0 ! ! A10 A(1,8,9) 121.7907 -DE/DX = 0.0 ! ! A11 A(1,8,10) 121.4796 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.7261 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 27.5776 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -151.0956 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -151.0956 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 30.2313 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -176.6763 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 2.6029 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 1.9621 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -178.7588 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -178.7588 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 1.9621 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 2.6029 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) -176.6763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727467 0.555955 -0.105756 2 1 0 -1.160760 1.510800 -0.405544 3 6 0 0.727467 0.555955 0.105756 4 1 0 1.160760 1.510800 0.405544 5 6 0 1.543486 -0.492524 -0.061800 6 1 0 2.609269 -0.418797 0.134266 7 1 0 1.175922 -1.454378 -0.410894 8 6 0 -1.543486 -0.492524 0.061800 9 1 0 -1.175922 -1.454378 0.410894 10 1 0 -2.609269 -0.418797 -0.134266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090571 0.000000 3 C 1.470227 2.176823 0.000000 4 H 2.176823 2.459130 1.090571 0.000000 5 C 2.501693 3.382960 1.339131 2.092414 0.000000 6 H 3.484474 4.269410 2.119466 2.427986 1.086173 7 H 2.785217 3.775234 2.123553 3.075562 1.087259 8 C 1.339131 2.092414 2.501693 3.382960 3.089446 9 H 2.123553 3.075562 2.785217 3.775234 2.922975 10 H 2.119466 2.427986 3.484474 4.269410 4.154042 6 7 8 9 10 6 H 0.000000 7 H 1.850436 0.000000 8 C 4.154042 2.922975 0.000000 9 H 3.934034 2.491286 1.087259 0.000000 10 H 5.225443 3.934034 1.086173 1.850436 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249915 -0.691328 0.554741 2 1 0 -0.630727 -1.055468 1.509586 3 6 0 0.249915 0.691328 0.554741 4 1 0 0.630727 1.055468 1.509586 5 6 0 0.249915 1.524372 -0.493738 6 1 0 0.656342 2.528938 -0.420011 7 1 0 -0.165976 1.234536 -1.455592 8 6 0 -0.249915 -1.524372 -0.493738 9 1 0 0.165976 -1.234536 -1.455592 10 1 0 -0.656342 -2.528938 -0.420011 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4928790 5.6046256 4.5305005 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19208 -10.19176 -10.18236 -10.18236 -0.79921 Alpha occ. eigenvalues -- -0.72403 -0.61590 -0.52765 -0.48635 -0.43320 Alpha occ. eigenvalues -- -0.42102 -0.36648 -0.34623 -0.30648 -0.23115 Alpha virt. eigenvalues -- -0.02279 0.07815 0.10966 0.12609 0.15055 Alpha virt. eigenvalues -- 0.17871 0.19160 0.21231 0.31481 0.33949 Alpha virt. eigenvalues -- 0.40627 0.47810 0.53662 0.53677 0.57676 Alpha virt. eigenvalues -- 0.58843 0.63460 0.65093 0.67626 0.68814 Alpha virt. eigenvalues -- 0.68900 0.83959 0.85443 0.87350 0.89351 Alpha virt. eigenvalues -- 0.93741 0.95485 0.96273 0.97043 1.08779 Alpha virt. eigenvalues -- 1.16186 1.23231 1.26400 1.50616 1.50683 Alpha virt. eigenvalues -- 1.51651 1.65534 1.75902 1.78411 1.90265 Alpha virt. eigenvalues -- 1.96176 2.00446 2.10588 2.12796 2.21899 Alpha virt. eigenvalues -- 2.25642 2.33141 2.48107 2.51933 2.58972 Alpha virt. eigenvalues -- 2.67204 2.84732 3.04534 4.08061 4.13618 Alpha virt. eigenvalues -- 4.21512 4.45682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.771811 0.362341 0.436552 -0.045742 -0.039504 0.004693 2 H 0.362341 0.606049 -0.045742 -0.004002 0.005276 -0.000172 3 C 0.436552 -0.045742 4.771811 0.362341 0.662841 -0.023087 4 H -0.045742 -0.004002 0.362341 0.606049 -0.052227 -0.007743 5 C -0.039504 0.005276 0.662841 -0.052227 5.035343 0.363239 6 H 0.004693 -0.000172 -0.023087 -0.007743 0.363239 0.562578 7 H -0.011250 0.000079 -0.033882 0.006015 0.367112 -0.042016 8 C 0.662841 -0.052227 -0.039504 0.005276 -0.017026 0.000123 9 H -0.033882 0.006015 -0.011250 0.000079 0.005632 -0.000118 10 H -0.023087 -0.007743 0.004693 -0.000172 0.000123 0.000002 7 8 9 10 1 C -0.011250 0.662841 -0.033882 -0.023087 2 H 0.000079 -0.052227 0.006015 -0.007743 3 C -0.033882 -0.039504 -0.011250 0.004693 4 H 0.006015 0.005276 0.000079 -0.000172 5 C 0.367112 -0.017026 0.005632 0.000123 6 H -0.042016 0.000123 -0.000118 0.000002 7 H 0.563180 0.005632 0.002295 -0.000118 8 C 0.005632 5.035343 0.367112 0.363239 9 H 0.002295 0.367112 0.563180 -0.042016 10 H -0.000118 0.363239 -0.042016 0.562578 Mulliken atomic charges: 1 1 C -0.084772 2 H 0.130126 3 C -0.084772 4 H 0.130126 5 C -0.330808 6 H 0.142500 7 H 0.142954 8 C -0.330808 9 H 0.142954 10 H 0.142500 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045354 2 H 0.000000 3 C 0.045354 4 H 0.000000 5 C -0.045354 6 H 0.000000 7 H 0.000000 8 C -0.045354 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 306.7342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1204 Tot= 0.1204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9690 YY= -23.3984 ZZ= -22.7848 XY= 1.5271 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5849 YY= 0.9857 ZZ= 1.5993 XY= 1.5271 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6291 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7519 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9968 XYZ= 1.3101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.7010 YYYY= -260.2243 ZZZZ= -93.0909 XXXY= -27.7108 XXXZ= 0.0000 YYYX= -14.4033 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4150 XXZZ= -23.7390 YYZZ= -61.6769 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2612 N-N= 1.046122359937D+02 E-N=-5.696824363104D+02 KE= 1.543939586970D+02 Symmetry A KE= 7.843271794360D+01 Symmetry B KE= 7.596124075338D+01 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C4H6|PCUSER|27-Mar-2011|0||# opt fre q b3lyp/6-31g(d) geom=connectivity||BUTADIENEOPT_631G(D)OPTFREQ_nonpla narOpt2freq2||0,1|C,-0.7274665485,0.5559551329,-0.1057560717|H,-1.1607 601027,1.510800293,-0.4055439091|C,0.7274665485,0.5559551329,0.1057560 717|H,1.1607601027,1.510800293,0.4055439091|C,1.5434861298,-0.49252396 31,-0.0617997516|H,2.6092692092,-0.4187968408,0.1342659264|H,1.1759219 26,-1.4543776219,-0.4108944686|C,-1.5434861298,-0.4925239631,0.0617997 516|H,-1.175921926,-1.4543776219,0.4108944686|H,-2.6092692092,-0.41879 68408,-0.1342659264||Version=IA32W-G03RevE.01|State=1-A|HF=-155.986483 5|RMSD=3.887e-009|RMSF=1.154e-005|Thermal=0.|Dipole=0.,0.0473858,0.|PG =C02 [X(C4H6)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 27 18:03:26 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 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=1,46=1/3; 99//99; ---------------------------------------------- BUTADIENEOPT_631G(D)OPTFREQ_nonplanarOpt2freq2 ---------------------------------------------- Redundant internal coordinates taken from checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\BUTADIENEOPT_631G(D)OPTFREQ_nonplanarOpt2freq2.chk Charge = 0 Multiplicity = 1 C,0,-0.7274665485,0.5559551329,-0.1057560717 H,0,-1.1607601027,1.510800293,-0.4055439091 C,0,0.7274665485,0.5559551329,0.1057560717 H,0,1.1607601027,1.510800293,0.4055439091 C,0,1.5434861298,-0.4925239631,-0.0617997516 H,0,2.6092692092,-0.4187968408,0.1342659264 H,0,1.175921926,-1.4543776219,-0.4108944686 C,0,-1.5434861298,-0.4925239631,0.0617997516 H,0,-1.175921926,-1.4543776219,0.4108944686 H,0,-2.6092692092,-0.4187968408,-0.1342659264 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4702 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3391 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3391 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0862 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0873 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0873 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0862 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.6405 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.5419 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 125.8048 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 115.6405 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 125.8048 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.5419 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 121.4796 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 121.7907 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 116.7261 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 121.7907 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 121.4796 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 116.7261 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 27.5776 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -151.0956 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -151.0956 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 30.2313 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -176.6763 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 2.6029 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 1.9621 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -178.7588 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -178.7588 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 1.9621 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 2.6029 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) -176.6763 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 -0.727467 0.555955 -0.105756 2 1 0 -1.160760 1.510800 -0.405544 3 6 0 0.727467 0.555955 0.105756 4 1 0 1.160760 1.510800 0.405544 5 6 0 1.543486 -0.492524 -0.061800 6 1 0 2.609269 -0.418797 0.134266 7 1 0 1.175922 -1.454378 -0.410894 8 6 0 -1.543486 -0.492524 0.061800 9 1 0 -1.175922 -1.454378 0.410894 10 1 0 -2.609269 -0.418797 -0.134266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090571 0.000000 3 C 1.470227 2.176823 0.000000 4 H 2.176823 2.459130 1.090571 0.000000 5 C 2.501693 3.382960 1.339131 2.092414 0.000000 6 H 3.484474 4.269410 2.119466 2.427986 1.086173 7 H 2.785217 3.775234 2.123553 3.075562 1.087259 8 C 1.339131 2.092414 2.501693 3.382960 3.089446 9 H 2.123553 3.075562 2.785217 3.775234 2.922975 10 H 2.119466 2.427986 3.484474 4.269410 4.154042 6 7 8 9 10 6 H 0.000000 7 H 1.850436 0.000000 8 C 4.154042 2.922975 0.000000 9 H 3.934034 2.491286 1.087259 0.000000 10 H 5.225443 3.934034 1.086173 1.850436 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249915 -0.691328 0.554741 2 1 0 -0.630727 -1.055468 1.509586 3 6 0 0.249915 0.691328 0.554741 4 1 0 0.630727 1.055468 1.509586 5 6 0 0.249915 1.524372 -0.493738 6 1 0 0.656342 2.528938 -0.420011 7 1 0 -0.165976 1.234536 -1.455592 8 6 0 -0.249915 -1.524372 -0.493738 9 1 0 0.165976 -1.234536 -1.455592 10 1 0 -0.656342 -2.528938 -0.420011 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4928790 5.6046256 4.5305005 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted basis functions of A symmetry. There are 36 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.6122359937 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 36 36 NBsUse= 72 1.00D-06 NBFU= 36 36 Initial guess read from the checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\BUTADIENEOPT_631G(D)OPTFREQ_n onplanarOpt2freq2.chk Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) 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. Keep R1 integrals in memory in canonical form, NReq= 5279928. SCF Done: E(RB+HF-LYP) = -155.986483471 A.U. after 1 cycles Convg = 0.9957D-09 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 72 NOA= 15 NOB= 15 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4275111. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 107 with in-core refinement. Isotropic polarizability for W= 0.000000 41.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19208 -10.19176 -10.18236 -10.18236 -0.79921 Alpha occ. eigenvalues -- -0.72403 -0.61590 -0.52765 -0.48635 -0.43320 Alpha occ. eigenvalues -- -0.42102 -0.36648 -0.34623 -0.30648 -0.23115 Alpha virt. eigenvalues -- -0.02279 0.07815 0.10966 0.12609 0.15055 Alpha virt. eigenvalues -- 0.17871 0.19160 0.21231 0.31481 0.33949 Alpha virt. eigenvalues -- 0.40627 0.47810 0.53662 0.53677 0.57676 Alpha virt. eigenvalues -- 0.58843 0.63460 0.65093 0.67626 0.68814 Alpha virt. eigenvalues -- 0.68900 0.83959 0.85443 0.87350 0.89351 Alpha virt. eigenvalues -- 0.93741 0.95485 0.96273 0.97043 1.08779 Alpha virt. eigenvalues -- 1.16186 1.23231 1.26400 1.50616 1.50683 Alpha virt. eigenvalues -- 1.51651 1.65534 1.75902 1.78411 1.90265 Alpha virt. eigenvalues -- 1.96176 2.00446 2.10588 2.12796 2.21899 Alpha virt. eigenvalues -- 2.25642 2.33141 2.48107 2.51933 2.58972 Alpha virt. eigenvalues -- 2.67204 2.84732 3.04534 4.08061 4.13618 Alpha virt. eigenvalues -- 4.21512 4.45682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.771811 0.362341 0.436552 -0.045742 -0.039504 0.004693 2 H 0.362341 0.606049 -0.045742 -0.004002 0.005276 -0.000172 3 C 0.436552 -0.045742 4.771811 0.362341 0.662841 -0.023087 4 H -0.045742 -0.004002 0.362341 0.606049 -0.052227 -0.007743 5 C -0.039504 0.005276 0.662841 -0.052227 5.035343 0.363239 6 H 0.004693 -0.000172 -0.023087 -0.007743 0.363239 0.562578 7 H -0.011250 0.000079 -0.033882 0.006015 0.367112 -0.042016 8 C 0.662841 -0.052227 -0.039504 0.005276 -0.017026 0.000123 9 H -0.033882 0.006015 -0.011250 0.000079 0.005632 -0.000118 10 H -0.023087 -0.007743 0.004693 -0.000172 0.000123 0.000002 7 8 9 10 1 C -0.011250 0.662841 -0.033882 -0.023087 2 H 0.000079 -0.052227 0.006015 -0.007743 3 C -0.033882 -0.039504 -0.011250 0.004693 4 H 0.006015 0.005276 0.000079 -0.000172 5 C 0.367112 -0.017026 0.005632 0.000123 6 H -0.042016 0.000123 -0.000118 0.000002 7 H 0.563180 0.005632 0.002295 -0.000118 8 C 0.005632 5.035343 0.367112 0.363239 9 H 0.002295 0.367112 0.563180 -0.042016 10 H -0.000118 0.363239 -0.042016 0.562578 Mulliken atomic charges: 1 1 C -0.084772 2 H 0.130126 3 C -0.084772 4 H 0.130126 5 C -0.330808 6 H 0.142500 7 H 0.142954 8 C -0.330808 9 H 0.142954 10 H 0.142500 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045354 2 H 0.000000 3 C 0.045354 4 H 0.000000 5 C -0.045354 6 H 0.000000 7 H 0.000000 8 C -0.045354 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.057824 2 H -0.004972 3 C 0.057824 4 H -0.004972 5 C -0.106279 6 H 0.025453 7 H 0.027974 8 C -0.106279 9 H 0.027974 10 H 0.025453 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052851 2 H 0.000000 3 C 0.052851 4 H 0.000000 5 C -0.052851 6 H 0.000000 7 H 0.000000 8 C -0.052851 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 306.7342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1204 Tot= 0.1204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9690 YY= -23.3984 ZZ= -22.7848 XY= 1.5271 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5849 YY= 0.9857 ZZ= 1.5993 XY= 1.5271 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6291 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7519 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9968 XYZ= 1.3101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.7010 YYYY= -260.2243 ZZZZ= -93.0909 XXXY= -27.7108 XXXZ= 0.0000 YYYX= -14.4033 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -54.4150 XXZZ= -23.7390 YYZZ= -61.6769 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2612 N-N= 1.046122359937D+02 E-N=-5.696824358342D+02 KE= 1.543939585402D+02 Symmetry A KE= 7.843271785940D+01 Symmetry B KE= 7.596124068079D+01 Exact polarizability: 20.156 9.392 58.494 0.000 0.000 44.684 Approx polarizability: 27.317 11.865 84.904 0.000 0.000 70.255 Full mass-weighted force constant matrix: Low frequencies --- -16.5115 -0.0006 0.0000 0.0005 3.6882 15.3970 Low frequencies --- 155.2387 274.3890 479.4662 Diagonal vibrational polarizability: 3.2320840 1.4219789 0.6486828 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 B Frequencies -- 155.2363 274.3889 479.4660 Red. masses -- 1.5247 2.5058 1.3424 Frc consts -- 0.0216 0.1112 0.1818 IR Inten -- 0.1256 0.0019 10.4298 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.03 0.02 -0.01 -0.10 0.09 0.03 -0.06 2 1 0.44 -0.18 0.10 0.10 0.09 -0.02 -0.25 0.15 -0.15 3 6 -0.12 0.04 0.03 -0.02 0.01 -0.10 0.09 0.03 0.06 4 1 -0.44 0.18 0.10 -0.10 -0.09 -0.02 -0.25 0.15 0.15 5 6 0.08 -0.03 -0.03 0.04 0.23 0.07 -0.04 -0.03 0.02 6 1 -0.11 0.04 0.04 -0.01 0.23 0.37 -0.46 0.14 -0.03 7 1 0.43 -0.14 -0.15 0.17 0.44 -0.05 0.21 -0.31 -0.01 8 6 -0.08 0.03 -0.03 -0.04 -0.23 0.07 -0.04 -0.03 -0.02 9 1 -0.43 0.14 -0.15 -0.17 -0.44 -0.05 0.21 -0.31 0.01 10 1 0.11 -0.04 0.04 0.01 -0.23 0.37 -0.46 0.14 0.03 4 5 6 B A A Frequencies -- 613.7319 757.6039 892.0160 Red. masses -- 1.7463 1.6652 2.0715 Frc consts -- 0.3876 0.5631 0.9712 IR Inten -- 5.2047 2.7826 0.4162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.14 0.15 -0.06 0.03 0.06 0.15 -0.06 2 1 0.18 -0.09 -0.12 -0.12 -0.04 -0.07 0.11 0.09 -0.06 3 6 -0.02 0.10 0.14 -0.15 0.06 0.03 -0.06 -0.15 -0.06 4 1 0.18 -0.09 0.12 0.12 0.04 -0.07 -0.11 -0.09 -0.06 5 6 0.01 -0.06 0.04 0.01 0.02 -0.02 -0.03 -0.14 0.02 6 1 0.25 -0.12 -0.37 0.55 -0.19 -0.10 0.05 -0.21 0.53 7 1 -0.26 -0.28 0.22 -0.25 0.20 0.04 -0.02 0.30 -0.10 8 6 0.01 -0.06 -0.04 -0.01 -0.02 -0.02 0.03 0.14 0.02 9 1 -0.26 -0.28 -0.22 0.25 -0.20 0.04 0.02 -0.30 -0.10 10 1 0.25 -0.12 0.37 -0.55 0.19 -0.10 -0.05 0.21 0.53 7 8 9 A B A Frequencies -- 934.5651 935.5948 1025.6960 Red. masses -- 1.3991 1.3606 1.1106 Frc consts -- 0.7200 0.7017 0.6884 IR Inten -- 3.7669 69.7894 1.1520 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 0.04 -0.01 0.01 -0.05 0.04 -0.02 2 1 -0.03 0.00 0.00 -0.03 0.02 -0.01 0.55 -0.07 0.17 3 6 -0.04 0.03 0.02 0.04 -0.01 -0.01 0.05 -0.04 -0.02 4 1 0.03 0.00 0.00 -0.03 0.02 0.01 -0.55 0.07 0.17 5 6 0.11 -0.03 -0.04 -0.11 0.04 0.03 0.00 0.02 0.01 6 1 -0.42 0.18 0.09 0.45 -0.17 -0.12 0.17 -0.04 -0.15 7 1 -0.46 0.16 0.15 0.43 -0.16 -0.14 -0.29 0.01 0.14 8 6 -0.11 0.03 -0.04 -0.11 0.04 -0.03 0.00 -0.02 0.01 9 1 0.46 -0.16 0.15 0.43 -0.16 0.14 0.29 -0.01 0.14 10 1 0.42 -0.18 0.09 0.45 -0.17 0.12 -0.17 0.04 -0.15 10 11 12 B A B Frequencies -- 1037.4298 1076.1030 1114.9370 Red. masses -- 1.0852 1.4676 1.5895 Frc consts -- 0.6882 1.0013 1.1641 IR Inten -- 25.3388 0.0188 6.0380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.01 0.09 0.06 -0.06 -0.02 -0.08 0.07 2 1 0.50 -0.22 0.12 -0.03 0.53 0.06 -0.14 -0.27 -0.05 3 6 -0.06 0.02 0.01 -0.09 -0.06 -0.06 -0.02 -0.08 -0.07 4 1 0.50 -0.22 -0.12 0.03 -0.53 0.06 -0.14 -0.27 0.05 5 6 0.00 0.00 0.00 0.03 0.01 0.06 0.04 0.11 0.01 6 1 -0.22 0.09 0.04 -0.05 0.06 -0.22 -0.08 0.20 -0.46 7 1 0.32 -0.14 -0.09 0.01 -0.33 0.17 -0.06 -0.30 0.17 8 6 0.00 0.00 0.00 -0.03 -0.01 0.06 0.04 0.11 -0.01 9 1 0.32 -0.14 0.09 -0.01 0.33 0.17 -0.06 -0.30 -0.17 10 1 -0.22 0.09 -0.04 0.05 -0.06 -0.22 -0.08 0.20 0.46 13 14 15 B A B Frequencies -- 1323.7916 1358.2789 1457.7133 Red. masses -- 1.2773 1.2936 1.1606 Frc consts -- 1.3189 1.4062 1.4530 IR Inten -- 0.3619 0.1270 1.2636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.06 -0.03 -0.03 0.07 0.01 0.05 0.06 2 1 0.11 0.51 0.32 0.08 0.50 0.33 -0.08 -0.25 -0.09 3 6 -0.03 -0.01 -0.06 0.03 0.03 0.07 0.01 0.05 -0.06 4 1 0.11 0.51 -0.32 -0.08 -0.50 0.33 -0.08 -0.25 0.09 5 6 0.02 -0.01 0.09 -0.02 0.00 -0.08 0.00 0.01 -0.03 6 1 0.02 -0.01 0.05 -0.01 0.00 -0.04 0.10 -0.08 0.46 7 1 -0.04 -0.27 0.20 0.05 0.28 -0.20 -0.10 -0.39 0.15 8 6 0.02 -0.01 -0.09 0.02 0.00 -0.08 0.00 0.01 0.03 9 1 -0.04 -0.27 -0.20 -0.05 -0.28 -0.20 -0.10 -0.39 -0.15 10 1 0.02 -0.01 -0.05 0.01 0.00 -0.04 0.10 -0.08 -0.46 16 17 18 A A B Frequencies -- 1485.3104 1695.6487 1720.1953 Red. masses -- 1.2732 4.7519 3.7013 Frc consts -- 1.6550 8.0500 6.4530 IR Inten -- 6.5429 1.6773 2.0559 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.03 0.04 0.26 0.17 0.02 0.16 0.20 2 1 -0.05 -0.15 -0.10 -0.11 -0.16 -0.02 -0.14 -0.36 -0.03 3 6 -0.03 -0.10 0.03 -0.04 -0.26 0.17 0.02 0.16 -0.20 4 1 0.05 0.15 -0.10 0.11 0.16 -0.02 -0.14 -0.36 0.03 5 6 0.01 0.00 0.04 0.01 0.18 -0.20 0.00 -0.15 0.18 6 1 -0.12 0.10 -0.51 0.10 0.13 0.29 -0.14 -0.09 -0.29 7 1 0.11 0.37 -0.14 -0.10 -0.41 0.00 0.13 0.32 0.01 8 6 -0.01 0.00 0.04 -0.01 -0.18 -0.20 0.00 -0.15 -0.18 9 1 -0.11 -0.37 -0.14 0.10 0.41 0.00 0.13 0.32 -0.01 10 1 0.12 -0.10 -0.51 -0.10 -0.13 0.29 -0.14 -0.09 0.29 19 20 21 B A B Frequencies -- 3141.5136 3154.3761 3165.1220 Red. masses -- 1.0843 1.0791 1.0626 Frc consts -- 6.3049 6.3260 6.2721 IR Inten -- 12.6185 35.9116 6.5263 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 0.02 0.02 -0.05 0.00 0.00 -0.01 2 1 -0.24 -0.23 0.61 -0.22 -0.22 0.55 -0.03 -0.03 0.08 3 6 0.02 0.02 0.05 -0.02 -0.02 -0.05 0.00 0.00 0.01 4 1 -0.24 -0.23 -0.61 0.22 0.22 0.55 -0.03 -0.03 -0.08 5 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.03 -0.04 6 1 0.04 0.10 0.01 -0.09 -0.23 -0.02 -0.17 -0.41 -0.04 7 1 -0.01 -0.01 -0.02 0.07 0.05 0.16 0.21 0.15 0.47 8 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 0.04 9 1 -0.01 -0.01 0.02 -0.07 -0.05 0.16 0.21 0.15 -0.47 10 1 0.04 0.10 -0.01 0.09 0.23 -0.02 -0.17 -0.41 0.04 22 23 24 A B A Frequencies -- 3169.3765 3245.4441 3247.8119 Red. masses -- 1.0698 1.1162 1.1165 Frc consts -- 6.3312 6.9270 6.9391 IR Inten -- 0.1473 23.1665 8.7464 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 2 1 -0.10 -0.10 0.25 -0.02 -0.02 0.06 -0.03 -0.02 0.06 3 6 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 0.10 0.10 0.25 -0.02 -0.02 -0.06 0.03 0.02 0.06 5 6 0.00 -0.02 0.04 0.03 0.05 0.04 -0.03 -0.05 -0.04 6 1 0.15 0.37 0.04 -0.20 -0.50 -0.03 0.20 0.49 0.03 7 1 -0.19 -0.14 -0.44 -0.17 -0.12 -0.40 0.18 0.12 0.41 8 6 0.00 0.02 0.04 0.03 0.05 -0.04 0.03 0.05 -0.04 9 1 0.19 0.14 -0.44 -0.17 -0.12 0.40 -0.18 -0.12 0.41 10 1 -0.15 -0.37 0.04 -0.20 -0.50 0.03 -0.20 -0.49 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 83.96926 322.00923 398.35360 X 0.20379 0.00000 0.97902 Y 0.97902 0.00000 -0.20379 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.03149 0.26898 0.21743 Rotational constants (GHZ): 21.49288 5.60463 4.53050 Zero-point vibrational energy 224068.6 (Joules/Mol) 53.55369 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.35 394.78 689.84 883.02 1090.02 (Kelvin) 1283.41 1344.63 1346.11 1475.75 1492.63 1548.27 1604.14 1904.64 1954.26 2097.32 2137.03 2439.66 2474.97 4519.93 4538.44 4553.90 4560.02 4669.46 4672.87 Zero-point correction= 0.085343 (Hartree/Particle) Thermal correction to Energy= 0.090048 Thermal correction to Enthalpy= 0.090992 Thermal correction to Gibbs Free Energy= 0.059292 Sum of electronic and zero-point Energies= -155.901140 Sum of electronic and thermal Energies= -155.896436 Sum of electronic and thermal Enthalpies= -155.895492 Sum of electronic and thermal Free Energies= -155.927192 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.506 15.772 66.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.514 Vibrational 54.728 9.810 6.320 Vibration 1 0.620 1.897 2.607 Vibration 2 0.677 1.721 1.568 Vibration 3 0.836 1.296 0.712 Vibration 4 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.534181D-27 -27.272312 -62.796819 Total V=0 0.961104D+12 11.982770 27.591348 Vib (Bot) 0.184133D-38 -38.734869 -89.190332 Vib (Bot) 1 0.130419D+01 0.115341 0.265582 Vib (Bot) 2 0.702748D+00 -0.153200 -0.352757 Vib (Bot) 3 0.348978D+00 -0.457202 -1.052746 Vib (Bot) 4 0.239856D+00 -0.620050 -1.427717 Vib (V=0) 0.331294D+01 0.520213 1.197835 Vib (V=0) 1 0.189675D+01 0.278010 0.640142 Vib (V=0) 2 0.136247D+01 0.134327 0.309299 Vib (V=0) 3 0.110974D+01 0.045222 0.104128 Vib (V=0) 4 0.105455D+01 0.023069 0.053119 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.185757D+05 4.268945 9.829609 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010133 0.000021271 0.000013248 2 1 -0.000004346 -0.000002180 0.000015090 3 6 -0.000010133 0.000021271 -0.000013248 4 1 0.000004346 -0.000002180 -0.000015090 5 6 0.000018770 -0.000024243 0.000000178 6 1 -0.000002994 0.000002465 -0.000004423 7 1 -0.000005141 0.000002686 -0.000002763 8 6 -0.000018770 -0.000024243 -0.000000178 9 1 0.000005141 0.000002686 0.000002763 10 1 0.000002994 0.000002465 0.000004423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024243 RMS 0.000011541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020763 RMS 0.000007317 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. Eigenvalues --- 0.00337 0.02389 0.02398 0.03019 0.03073 Eigenvalues --- 0.03939 0.03995 0.10649 0.10902 0.11308 Eigenvalues --- 0.11309 0.13330 0.13673 0.17283 0.17348 Eigenvalues --- 0.34354 0.35202 0.35377 0.36158 0.36370 Eigenvalues --- 0.36549 0.36653 0.61630 0.629331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 53.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00192276 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06088 0.00000 0.00000 -0.00003 -0.00003 2.06085 R2 2.77833 0.00000 0.00000 -0.00001 -0.00001 2.77832 R3 2.53059 0.00002 0.00000 0.00006 0.00006 2.53065 R4 2.06088 0.00000 0.00000 -0.00003 -0.00003 2.06085 R5 2.53059 0.00002 0.00000 0.00006 0.00006 2.53065 R6 2.05257 0.00000 0.00000 -0.00002 -0.00002 2.05255 R7 2.05462 0.00000 0.00000 -0.00001 -0.00001 2.05462 R8 2.05462 0.00000 0.00000 -0.00001 -0.00001 2.05462 R9 2.05257 0.00000 0.00000 -0.00002 -0.00002 2.05255 A1 2.01831 0.00000 0.00000 -0.00009 -0.00009 2.01822 A2 2.06895 0.00000 0.00000 -0.00014 -0.00014 2.06881 A3 2.19571 0.00000 0.00000 0.00023 0.00023 2.19594 A4 2.01831 0.00000 0.00000 -0.00009 -0.00009 2.01822 A5 2.19571 0.00000 0.00000 0.00023 0.00023 2.19594 A6 2.06895 0.00000 0.00000 -0.00014 -0.00014 2.06881 A7 2.12022 0.00000 0.00000 -0.00007 -0.00007 2.12014 A8 2.12565 0.00000 0.00000 0.00008 0.00008 2.12573 A9 2.03725 0.00001 0.00000 -0.00001 -0.00001 2.03725 A10 2.12565 0.00000 0.00000 0.00008 0.00008 2.12573 A11 2.12022 0.00000 0.00000 -0.00007 -0.00007 2.12014 A12 2.03725 0.00001 0.00000 -0.00001 -0.00001 2.03725 D1 0.48132 -0.00001 0.00000 -0.00347 -0.00347 0.47785 D2 -2.63712 -0.00001 0.00000 -0.00360 -0.00360 -2.64071 D3 -2.63712 -0.00001 0.00000 -0.00360 -0.00360 -2.64071 D4 0.52764 -0.00002 0.00000 -0.00373 -0.00373 0.52391 D5 -3.08358 0.00000 0.00000 -0.00010 -0.00010 -3.08369 D6 0.04543 0.00000 0.00000 -0.00003 -0.00003 0.04540 D7 0.03424 0.00000 0.00000 0.00003 0.00003 0.03428 D8 -3.11993 0.00001 0.00000 0.00011 0.00011 -3.11982 D9 -3.11993 0.00001 0.00000 0.00011 0.00011 -3.11982 D10 0.03424 0.00000 0.00000 0.00003 0.00003 0.03428 D11 0.04543 0.00000 0.00000 -0.00003 -0.00003 0.04540 D12 -3.08358 0.00000 0.00000 -0.00010 -0.00010 -3.08369 Item Value Threshold Converged? 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UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 27 18:04:45 2011.