Entering Link 1 = C:\G03W\l1.exe PID= 2404. 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 17-Mar-2010 ****************************************** %chk=Rachael_butadiene_B3LYP %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------ # opt rb3lyp/6-31g 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=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 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=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=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; -------------------------- Butadiene Optimisation AM1 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 C 7 B8 4 A7 1 D6 0 H 9 B9 7 A8 4 D7 0 Variables: B1 1.0976 B2 1.09769 B3 1.33497 B4 1.10526 B5 2.79197 B6 2.4778 B7 1.09769 B8 1.33497 B9 1.10526 A1 114.9641 A2 123.13439 A3 119.81649 A4 76.63524 A5 99.70016 A6 150.28133 A7 28.37971 A8 119.81648 D1 -179.93313 D2 179.95874 D3 0.03985 D4 0.03948 D5 -179.93417 D6 -179.97687 D7 -179.95466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 estimate D2E/DX2 ! ! R2 R(1,3) 1.0977 estimate D2E/DX2 ! ! R3 R(1,4) 1.335 estimate D2E/DX2 ! ! R4 R(4,5) 1.1053 estimate D2E/DX2 ! ! R5 R(4,9) 1.4495 estimate D2E/DX2 ! ! R6 R(6,7) 1.0976 estimate D2E/DX2 ! ! R7 R(7,8) 1.0977 estimate D2E/DX2 ! ! R8 R(7,9) 1.335 estimate D2E/DX2 ! ! R9 R(9,10) 1.1053 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9641 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.1344 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.9015 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8165 estimate D2E/DX2 ! ! A5 A(1,4,9) 125.6602 estimate D2E/DX2 ! ! A6 A(5,4,9) 114.5232 estimate D2E/DX2 ! ! A7 A(6,7,8) 114.964 estimate D2E/DX2 ! ! A8 A(6,7,9) 123.1344 estimate D2E/DX2 ! ! A9 A(8,7,9) 121.9016 estimate D2E/DX2 ! ! A10 A(4,9,7) 125.6602 estimate D2E/DX2 ! ! A11 A(4,9,10) 114.5233 estimate D2E/DX2 ! ! A12 A(7,9,10) 119.8165 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9587 estimate D2E/DX2 ! ! D2 D(2,1,4,9) 0.027 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0301 estimate D2E/DX2 ! ! D4 D(3,1,4,9) -179.9016 estimate D2E/DX2 ! ! D5 D(1,4,9,7) 0.0281 estimate D2E/DX2 ! ! D6 D(1,4,9,10) 179.9848 estimate D2E/DX2 ! ! D7 D(5,4,9,7) -179.9068 estimate D2E/DX2 ! ! D8 D(5,4,9,10) 0.0499 estimate D2E/DX2 ! ! D9 D(6,7,9,4) -0.0264 estimate D2E/DX2 ! ! D10 D(6,7,9,10) -179.9811 estimate D2E/DX2 ! ! D11 D(8,7,9,4) -179.9751 estimate D2E/DX2 ! ! D12 D(8,7,9,10) 0.0703 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.097596 3 1 0 0.995134 0.000000 -0.463280 4 6 0 -1.117887 0.001305 -0.729698 5 1 0 -1.053919 0.001921 -1.833102 6 1 0 -2.062236 0.004296 1.897709 7 6 0 -2.802500 0.004954 1.087322 8 1 0 -3.849689 0.006135 1.416432 9 6 0 -2.469272 0.003437 -0.205384 10 1 0 -3.260681 0.004527 -0.976916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097596 0.000000 3 H 1.097688 1.851114 0.000000 4 C 1.334965 2.142120 2.129750 0.000000 5 H 2.114476 3.114440 2.464758 1.105256 0.000000 6 H 2.802523 2.212017 3.862874 2.791966 3.864668 7 C 3.006044 2.802523 4.102001 2.477801 3.403884 8 H 4.102002 3.862874 5.196697 3.473995 4.286702 9 C 2.477801 2.791966 3.473993 1.449535 2.157010 10 H 3.403884 3.864669 4.286701 2.157010 2.367036 6 7 8 9 10 6 H 0.000000 7 C 1.097596 0.000000 8 H 1.851113 1.097688 0.000000 9 C 2.142121 1.334966 2.129752 0.000000 10 H 3.114441 2.114477 2.464761 1.105256 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503022 -0.509783 -0.000199 2 1 0 1.106008 -1.533060 -0.000664 3 1 0 2.598347 -0.437825 0.001424 4 6 0 0.724768 0.574861 -0.000188 5 1 0 1.183518 1.580415 0.000987 6 1 0 -1.106009 -1.533061 0.000336 7 6 0 -1.503022 -0.509783 0.000275 8 1 0 -2.598349 -0.437826 -0.000184 9 6 0 -0.724767 0.574861 -0.000215 10 1 0 -1.183518 1.580416 0.000066 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7843355 5.8955437 4.5927858 Standard basis: 6-31G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 112 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0883754662 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 2462958. 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) = -155.952029653 A.U. after 12 cycles Convg = 0.2363D-08 -V/T = 2.0060 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18853 -10.18827 -10.17956 -10.17954 -0.80795 Alpha occ. eigenvalues -- -0.72660 -0.62139 -0.52457 -0.49133 -0.44464 Alpha occ. eigenvalues -- -0.41347 -0.35911 -0.34729 -0.32374 -0.22776 Alpha virt. eigenvalues -- -0.03071 0.09772 0.09916 0.10927 0.15098 Alpha virt. eigenvalues -- 0.18753 0.20599 0.20800 0.30700 0.34757 Alpha virt. eigenvalues -- 0.44703 0.48874 0.52834 0.56103 0.60287 Alpha virt. eigenvalues -- 0.60733 0.64064 0.66914 0.69099 0.71434 Alpha virt. eigenvalues -- 0.72880 0.85399 0.85867 0.89796 0.91311 Alpha virt. eigenvalues -- 0.95539 0.99691 1.01603 1.12673 1.13271 Alpha virt. eigenvalues -- 1.21527 1.26078 1.49848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048935 0.370382 0.361698 0.629934 -0.050843 0.004709 2 H 0.370382 0.578786 -0.040878 -0.037009 0.005080 0.004497 3 H 0.361698 -0.040878 0.574879 -0.021082 -0.006901 -0.000111 4 C 0.629934 -0.037009 -0.021082 4.817303 0.363076 -0.012309 5 H -0.050843 0.005080 -0.006901 0.363076 0.607511 0.000089 6 H 0.004709 0.004497 -0.000111 -0.012309 0.000089 0.578786 7 C -0.020970 0.004709 0.000157 -0.054353 0.006246 0.370382 8 H 0.000157 -0.000111 -0.000001 0.004842 -0.000176 -0.040878 9 C -0.054353 -0.012309 0.004842 0.428084 -0.038872 -0.037009 10 H 0.006246 0.000089 -0.000176 -0.038872 -0.006381 0.005080 7 8 9 10 1 C -0.020970 0.000157 -0.054353 0.006246 2 H 0.004709 -0.000111 -0.012309 0.000089 3 H 0.000157 -0.000001 0.004842 -0.000176 4 C -0.054353 0.004842 0.428084 -0.038872 5 H 0.006246 -0.000176 -0.038872 -0.006381 6 H 0.370382 -0.040878 -0.037009 0.005080 7 C 5.048936 0.361698 0.629933 -0.050843 8 H 0.361698 0.574879 -0.021082 -0.006901 9 C 0.629933 -0.021082 4.817303 0.363076 10 H -0.050843 -0.006901 0.363076 0.607511 Mulliken atomic charges: 1 1 C -0.295895 2 H 0.126764 3 H 0.127572 4 C -0.079614 5 H 0.121173 6 H 0.126764 7 C -0.295895 8 H 0.127572 9 C -0.079614 10 H 0.121173 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041558 2 H 0.000000 3 H 0.000000 4 C 0.041559 5 H 0.000000 6 H 0.000000 7 C -0.041559 8 H 0.000000 9 C 0.041559 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 302.3675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0771 Z= 0.0014 Tot= 0.0771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1418 YY= -22.4971 ZZ= -28.0658 XY= 0.0000 XZ= 0.0048 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4265 YY= 2.0711 ZZ= -3.4976 XY= 0.0000 XZ= 0.0048 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5294 ZZZ= 0.0016 XYY= 0.0000 XXY= -0.1546 XXZ= 0.0082 XZZ= 0.0000 YZZ= 0.1833 YYZ= 0.0025 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.2846 YYYY= -97.6723 ZZZZ= -29.0132 XXXY= 0.0000 XXXZ= 0.0345 YYYX= 0.0000 YYYZ= 0.0051 ZZZX= 0.0048 ZZZY= 0.0009 XXYY= -62.6725 XXZZ= -57.3381 YYZZ= -23.6629 XXYZ= 0.0007 YYXZ= 0.0028 ZZXY= 0.0000 N-N= 1.050883754662D+02 E-N=-5.711452750947D+02 KE= 1.550143768967D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021554411 0.000034656 0.005497484 2 1 -0.001049369 -0.000019555 -0.007650039 3 1 -0.007646641 -0.000045908 0.002655026 4 6 0.004180860 0.000074032 -0.018703454 5 1 0.002612600 -0.000035049 0.010576413 6 1 -0.004384717 0.000011238 -0.006356182 7 6 -0.012206275 -0.000040858 0.018596036 8 1 0.007436420 0.000021711 -0.003197254 9 6 -0.015701473 0.000036892 -0.010989005 10 1 0.005204183 -0.000037159 0.009570975 ------------------------------------------------------------------- Cartesian Forces: Max 0.021554411 RMS 0.008586611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021079095 RMS 0.006563360 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 --- 0.01434 0.02227 0.02227 0.02949 0.02949 Eigenvalues --- 0.02949 0.02949 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33107 0.33107 0.33939 0.33939 0.33949 Eigenvalues --- 0.33949 0.38306 0.58348 0.583481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.21316077D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06547038 RMS(Int)= 0.00072759 Iteration 2 RMS(Cart)= 0.00088785 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07416 -0.00765 0.00000 -0.02226 -0.02226 2.05190 R2 2.07433 -0.00805 0.00000 -0.02344 -0.02344 2.05089 R3 2.52272 0.01104 0.00000 0.01879 0.01879 2.54151 R4 2.08863 -0.01041 0.00000 -0.03104 -0.03104 2.05759 R5 2.73922 0.02108 0.00000 0.05443 0.05443 2.79365 R6 2.07416 -0.00765 0.00000 -0.02226 -0.02226 2.05190 R7 2.07433 -0.00805 0.00000 -0.02344 -0.02344 2.05089 R8 2.52272 0.01104 0.00000 0.01879 0.01879 2.54151 R9 2.08863 -0.01041 0.00000 -0.03104 -0.03104 2.05759 A1 2.00650 0.00129 0.00000 0.00787 0.00787 2.01437 A2 2.14910 -0.00088 0.00000 -0.00538 -0.00538 2.14372 A3 2.12758 -0.00041 0.00000 -0.00249 -0.00249 2.12509 A4 2.09119 -0.00764 0.00000 -0.03956 -0.03956 2.05164 A5 2.19318 0.00855 0.00000 0.03815 0.03815 2.23134 A6 1.99881 -0.00091 0.00000 0.00140 0.00140 2.00021 A7 2.00650 0.00129 0.00000 0.00787 0.00787 2.01437 A8 2.14910 -0.00088 0.00000 -0.00538 -0.00538 2.14372 A9 2.12758 -0.00041 0.00000 -0.00249 -0.00249 2.12509 A10 2.19318 0.00855 0.00000 0.03815 0.03815 2.23134 A11 1.99881 -0.00091 0.00000 0.00140 0.00140 2.00021 A12 2.09119 -0.00764 0.00000 -0.03956 -0.03956 2.05164 D1 3.14087 0.00004 0.00000 0.00129 0.00128 -3.14103 D2 0.00047 0.00000 0.00000 -0.00026 -0.00025 0.00022 D3 0.00053 -0.00002 0.00000 -0.00043 -0.00044 0.00009 D4 -3.13987 -0.00006 0.00000 -0.00198 -0.00197 3.14134 D5 0.00049 0.00001 0.00000 0.00061 0.00061 0.00110 D6 3.14133 0.00003 0.00000 0.00122 0.00123 -3.14062 D7 -3.13997 -0.00002 0.00000 -0.00085 -0.00086 -3.14082 D8 0.00087 -0.00001 0.00000 -0.00023 -0.00024 0.00063 D9 -0.00046 0.00002 0.00000 0.00054 0.00053 0.00007 D10 -3.14126 0.00000 0.00000 -0.00012 -0.00012 -3.14138 D11 -3.14116 -0.00002 0.00000 -0.00046 -0.00047 3.14156 D12 0.00123 -0.00004 0.00000 -0.00113 -0.00112 0.00010 Item Value Threshold Converged? Maximum Force 0.021079 0.000450 NO RMS Force 0.006563 0.000300 NO Maximum Displacement 0.176002 0.001800 NO RMS Displacement 0.065192 0.001200 NO Predicted change in Energy=-2.135935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055779 0.000347 -0.025726 2 1 0 0.091354 -0.000306 1.059509 3 1 0 1.020245 -0.000941 -0.523369 4 6 0 -1.097654 0.002089 -0.717366 5 1 0 -1.033112 0.002082 -1.804282 6 1 0 -2.155372 0.004823 1.931202 7 6 0 -2.861033 0.004844 1.105948 8 1 0 -3.908757 0.005988 1.389001 9 6 0 -2.475892 0.003660 -0.182633 10 1 0 -3.256607 0.003990 -0.941604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085818 0.000000 3 H 1.085286 1.835304 0.000000 4 C 1.344908 2.137997 2.126768 0.000000 5 H 2.085413 3.076643 2.420128 1.088831 0.000000 6 H 2.952757 2.409908 4.013664 2.851962 3.900425 7 C 3.128658 2.952757 4.209398 2.536531 3.436676 8 H 4.209398 4.013664 5.286991 3.512705 4.297256 9 C 2.536531 2.851962 3.512705 1.478338 2.170567 10 H 3.436677 3.900425 4.297256 2.170568 2.384984 6 7 8 9 10 6 H 0.000000 7 C 1.085818 0.000000 8 H 1.835304 1.085286 0.000000 9 C 2.137997 1.344908 2.126768 0.000000 10 H 3.076643 2.085413 2.420128 1.088831 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564329 -0.500972 0.000096 2 1 0 -1.204954 -1.525594 0.000971 3 1 0 -2.643495 -0.385884 -0.000058 4 6 0 -0.739169 0.561048 -0.000242 5 1 0 -1.192492 1.551023 -0.000594 6 1 0 1.204953 -1.525594 -0.000868 7 6 0 1.564329 -0.500972 -0.000130 8 1 0 2.643495 -0.385885 0.000228 9 6 0 0.739169 0.561048 0.000204 10 1 0 1.192492 1.551023 0.000753 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5891438 5.5098837 4.3895922 Standard basis: 6-31G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 112 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.0058073149 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 2463250. 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) = -155.953707313 A.U. after 13 cycles Convg = 0.2833D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000754608 -0.000023399 0.001490454 2 1 -0.000932150 0.000013893 0.000892818 3 1 -0.000622803 0.000010072 -0.001102065 4 6 -0.001713628 -0.000016501 0.001022199 5 1 -0.000689674 0.000014697 -0.000474949 6 1 0.001290400 -0.000002094 0.000030444 7 6 0.001562341 0.000003007 0.000591757 8 1 -0.000283467 -0.000003036 -0.001233794 9 6 0.001954676 0.000007768 -0.000401010 10 1 0.000188913 -0.000004408 -0.000815854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954676 RMS 0.000846287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005055125 RMS 0.001423242 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= 7.85D-01 RLast= 1.18D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.01434 0.02210 0.02210 0.02949 0.02949 Eigenvalues --- 0.02949 0.02949 0.15553 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16301 0.22000 0.24161 Eigenvalues --- 0.32632 0.33107 0.33660 0.33939 0.33949 Eigenvalues --- 0.34088 0.42435 0.58348 0.589851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.60255087D-05. Quartic linear search produced a step of -0.16015. Iteration 1 RMS(Cart)= 0.01745635 RMS(Int)= 0.00005918 Iteration 2 RMS(Cart)= 0.00007409 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05190 0.00086 0.00356 -0.00174 0.00182 2.05372 R2 2.05089 -0.00005 0.00375 -0.00420 -0.00044 2.05045 R3 2.54151 -0.00132 -0.00301 0.00142 -0.00159 2.53992 R4 2.05759 0.00043 0.00497 -0.00430 0.00068 2.05827 R5 2.79365 -0.00506 -0.00872 -0.00157 -0.01029 2.78337 R6 2.05190 0.00086 0.00356 -0.00174 0.00182 2.05372 R7 2.05089 -0.00005 0.00375 -0.00420 -0.00044 2.05045 R8 2.54151 -0.00132 -0.00301 0.00142 -0.00159 2.53992 R9 2.05759 0.00043 0.00497 -0.00430 0.00068 2.05827 A1 2.01437 0.00152 -0.00126 0.00929 0.00803 2.02241 A2 2.14372 -0.00045 0.00086 -0.00325 -0.00239 2.14133 A3 2.12509 -0.00107 0.00040 -0.00604 -0.00564 2.11945 A4 2.05164 0.00222 0.00634 0.00288 0.00921 2.06085 A5 2.23134 -0.00297 -0.00611 -0.00483 -0.01094 2.22040 A6 2.00021 0.00075 -0.00022 0.00195 0.00173 2.00194 A7 2.01437 0.00152 -0.00126 0.00929 0.00803 2.02241 A8 2.14372 -0.00045 0.00086 -0.00325 -0.00239 2.14133 A9 2.12509 -0.00107 0.00040 -0.00604 -0.00564 2.11945 A10 2.23134 -0.00297 -0.00611 -0.00483 -0.01094 2.22040 A11 2.00021 0.00075 -0.00022 0.00195 0.00173 2.00194 A12 2.05164 0.00222 0.00633 0.00288 0.00921 2.06085 D1 -3.14103 -0.00002 -0.00021 -0.00037 -0.00058 3.14158 D2 0.00022 -0.00001 0.00004 -0.00015 -0.00011 0.00011 D3 0.00009 0.00000 0.00007 -0.00002 0.00005 0.00014 D4 3.14134 0.00001 0.00032 0.00020 0.00052 -3.14133 D5 0.00110 0.00000 -0.00010 -0.00007 -0.00017 0.00094 D6 -3.14062 0.00000 -0.00020 0.00007 -0.00013 -3.14076 D7 -3.14082 0.00001 0.00014 0.00015 0.00029 -3.14054 D8 0.00063 0.00001 0.00004 0.00028 0.00032 0.00095 D9 0.00007 0.00000 -0.00009 0.00007 -0.00002 0.00005 D10 -3.14138 0.00000 0.00002 -0.00007 -0.00005 -3.14144 D11 3.14156 0.00000 0.00007 0.00005 0.00012 -3.14150 D12 0.00010 0.00000 0.00018 -0.00009 0.00009 0.00019 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 0.051595 0.001800 NO RMS Displacement 0.017481 0.001200 NO Predicted change in Energy=-1.004374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042928 0.000193 -0.017659 2 1 0 0.064052 -0.000169 1.068918 3 1 0 1.009810 -0.000765 -0.510079 4 6 0 -1.102153 0.001895 -0.721437 5 1 0 -1.035711 0.002159 -1.808596 6 1 0 -2.128868 0.004714 1.919735 7 6 0 -2.846105 0.004857 1.103237 8 1 0 -3.892089 0.006023 1.391775 9 6 0 -2.475316 0.003636 -0.188673 10 1 0 -3.257597 0.004032 -0.946543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086783 0.000000 3 H 1.085052 1.840568 0.000000 4 C 1.344067 2.136682 2.122514 0.000000 5 H 2.090675 3.080515 2.422873 1.089188 0.000000 6 H 2.910363 2.352192 3.969297 2.833714 3.885286 7 C 3.098862 2.910363 4.179820 2.524046 3.428747 8 H 4.179820 3.969297 5.257918 3.499917 4.289672 9 C 2.524046 2.833714 3.499917 1.472894 2.167168 10 H 3.428747 3.885286 4.289672 2.167168 2.383257 6 7 8 9 10 6 H 0.000000 7 C 1.086783 0.000000 8 H 1.840568 1.085052 0.000000 9 C 2.136682 1.344067 2.122514 0.000000 10 H 3.080515 2.090675 2.422873 1.089188 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.549431 -0.504694 -0.000157 2 1 0 1.176096 -1.525340 -0.000792 3 1 0 2.628959 -0.395350 0.000374 4 6 0 0.736447 0.565620 0.000141 5 1 0 1.191628 1.555135 0.000801 6 1 0 -1.176096 -1.525340 0.000787 7 6 0 -1.549431 -0.504694 0.000156 8 1 0 -2.628959 -0.395350 -0.000221 9 6 0 -0.736447 0.565620 -0.000186 10 1 0 -1.191629 1.555135 -0.000672 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3589542 5.6019150 4.4379524 Standard basis: 6-31G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 112 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.2780766474 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 2463250. 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) = -155.953821553 A.U. after 13 cycles Convg = 0.2347D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000511580 0.000006964 0.000590654 2 1 -0.000348695 -0.000004313 -0.000081890 3 1 -0.000066637 -0.000005442 -0.000334509 4 6 -0.000420085 0.000013325 -0.000020750 5 1 0.000093173 -0.000003991 -0.000064018 6 1 0.000202225 0.000000471 -0.000295649 7 6 0.000020638 -0.000003774 0.000781196 8 1 -0.000176414 0.000002625 -0.000291941 9 6 0.000296193 -0.000002557 -0.000298668 10 1 -0.000111978 -0.000003307 0.000015575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781196 RMS 0.000263963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000461996 RMS 0.000176857 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= 1.14D+00 RLast= 2.72D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.01434 0.02213 0.02214 0.02949 0.02949 Eigenvalues --- 0.02949 0.02949 0.14054 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16419 0.22000 0.23149 Eigenvalues --- 0.32528 0.33107 0.33664 0.33939 0.33949 Eigenvalues --- 0.34200 0.41393 0.58348 0.594841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.16984857D-06. Quartic linear search produced a step of 0.10156. Iteration 1 RMS(Cart)= 0.00233123 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05372 -0.00009 0.00019 -0.00056 -0.00037 2.05335 R2 2.05045 0.00009 -0.00004 0.00024 0.00020 2.05065 R3 2.53992 0.00017 -0.00016 0.00057 0.00040 2.54032 R4 2.05827 0.00007 0.00007 0.00004 0.00011 2.05837 R5 2.78337 -0.00025 -0.00104 0.00046 -0.00058 2.78278 R6 2.05372 -0.00009 0.00019 -0.00056 -0.00037 2.05335 R7 2.05045 0.00009 -0.00004 0.00024 0.00020 2.05065 R8 2.53992 0.00017 -0.00016 0.00057 0.00040 2.54032 R9 2.05827 0.00007 0.00007 0.00004 0.00011 2.05837 A1 2.02241 0.00046 0.00082 0.00249 0.00331 2.02571 A2 2.14133 -0.00025 -0.00024 -0.00154 -0.00178 2.13954 A3 2.11945 -0.00021 -0.00057 -0.00095 -0.00152 2.11793 A4 2.06085 0.00004 0.00094 -0.00100 -0.00006 2.06079 A5 2.22040 -0.00025 -0.00111 -0.00012 -0.00124 2.21916 A6 2.00194 0.00022 0.00018 0.00112 0.00130 2.00324 A7 2.02241 0.00046 0.00082 0.00249 0.00331 2.02571 A8 2.14133 -0.00025 -0.00024 -0.00154 -0.00178 2.13954 A9 2.11945 -0.00021 -0.00057 -0.00095 -0.00152 2.11793 A10 2.22040 -0.00025 -0.00111 -0.00012 -0.00124 2.21916 A11 2.00194 0.00022 0.00018 0.00112 0.00130 2.00324 A12 2.06085 0.00004 0.00094 -0.00100 -0.00006 2.06079 D1 3.14158 0.00001 -0.00006 0.00036 0.00030 -3.14131 D2 0.00011 0.00000 -0.00001 0.00003 0.00002 0.00012 D3 0.00014 0.00000 0.00001 -0.00005 -0.00005 0.00010 D4 -3.14133 -0.00001 0.00005 -0.00038 -0.00032 3.14153 D5 0.00094 0.00000 -0.00002 0.00025 0.00023 0.00117 D6 -3.14076 0.00000 -0.00001 0.00028 0.00027 -3.14049 D7 -3.14054 0.00000 0.00003 -0.00007 -0.00004 -3.14058 D8 0.00095 0.00000 0.00003 -0.00004 -0.00001 0.00095 D9 0.00005 0.00000 0.00000 0.00005 0.00005 0.00010 D10 -3.14144 0.00000 -0.00001 0.00002 0.00001 -3.14143 D11 -3.14150 0.00000 0.00001 -0.00008 -0.00007 -3.14157 D12 0.00019 0.00000 0.00001 -0.00011 -0.00010 0.00009 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.008111 0.001800 NO RMS Displacement 0.002331 0.001200 NO Predicted change in Energy=-3.140144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041921 0.000261 -0.016529 2 1 0 0.059759 -0.000311 1.069911 3 1 0 1.008753 -0.000869 -0.509274 4 6 0 -1.102472 0.002048 -0.721833 5 1 0 -1.034617 0.002243 -1.808962 6 1 0 -2.125030 0.004865 1.917573 7 6 0 -2.844599 0.004855 1.103392 8 1 0 -3.890767 0.005966 1.391657 9 6 0 -2.475348 0.003638 -0.189180 10 1 0 -3.258651 0.003880 -0.946074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086587 0.000000 3 H 1.085156 1.842394 0.000000 4 C 1.344281 2.135681 2.121900 0.000000 5 H 2.090874 3.079866 2.421685 1.089244 0.000000 6 H 2.904556 2.343472 3.963611 2.830564 3.882791 7 C 3.096166 2.904556 4.177206 2.523185 3.428971 8 H 4.177206 3.963611 5.255367 3.498777 4.289704 9 C 2.523185 2.830564 3.498777 1.472586 2.167809 10 H 3.428971 3.882791 4.289704 2.167809 2.385562 6 7 8 9 10 6 H 0.000000 7 C 1.086587 0.000000 8 H 1.842394 1.085156 0.000000 9 C 2.135681 1.344281 2.121901 0.000000 10 H 3.079866 2.090874 2.421685 1.089244 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548083 -0.505315 0.000150 2 1 0 -1.171736 -1.524645 0.000977 3 1 0 -2.627683 -0.395650 -0.000185 4 6 0 -0.736293 0.566173 -0.000233 5 1 0 -1.192781 1.555148 -0.000802 6 1 0 1.171736 -1.524645 -0.000955 7 6 0 1.548083 -0.505315 -0.000158 8 1 0 2.627683 -0.395650 0.000255 9 6 0 0.736293 0.566173 0.000216 10 1 0 1.192781 1.555148 0.000863 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3351647 5.6102630 4.4421598 Standard basis: 6-31G (6D, 7F) There are 48 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 112 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.2972901409 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 48 NBsUse= 48 1.00D-06 NBFU= 48 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 2463250. SCF Done: E(RB+HF-LYP) = -155.953825011 A.U. after 12 cycles Convg = 0.5859D-09 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193735 -0.000008925 0.000087050 2 1 -0.000049044 0.000002984 -0.000005623 3 1 -0.000045263 0.000003919 -0.000046134 4 6 -0.000119700 -0.000005471 -0.000017474 5 1 0.000019820 0.000004727 -0.000017648 6 1 0.000032423 0.000000534 -0.000037236 7 6 -0.000084336 0.000003588 0.000194951 8 1 0.000002305 -0.000001825 -0.000064598 9 6 0.000076594 0.000001479 -0.000093619 10 1 -0.000026533 -0.000001011 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194951 RMS 0.000066910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103163 RMS 0.000037939 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= 1.10D+00 RLast= 6.38D-03 DXMaxT set to 3.54D-01 Eigenvalues --- 0.01433 0.02213 0.02214 0.02949 0.02949 Eigenvalues --- 0.02949 0.02951 0.11782 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.16440 0.22000 0.24695 Eigenvalues --- 0.32828 0.33107 0.33756 0.33939 0.33949 Eigenvalues --- 0.34416 0.40852 0.58348 0.586431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.44524090D-07. Quartic linear search produced a step of 0.13202. Iteration 1 RMS(Cart)= 0.00029452 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05335 -0.00001 -0.00005 0.00001 -0.00004 2.05332 R2 2.05065 -0.00002 0.00003 -0.00011 -0.00008 2.05057 R3 2.54032 0.00010 0.00005 0.00016 0.00021 2.54054 R4 2.05837 0.00002 0.00001 0.00003 0.00005 2.05842 R5 2.78278 0.00000 -0.00008 0.00003 -0.00004 2.78274 R6 2.05335 -0.00001 -0.00005 0.00001 -0.00004 2.05332 R7 2.05065 -0.00002 0.00003 -0.00011 -0.00008 2.05057 R8 2.54032 0.00010 0.00005 0.00016 0.00021 2.54054 R9 2.05837 0.00002 0.00001 0.00003 0.00005 2.05842 A1 2.02571 0.00008 0.00044 0.00024 0.00068 2.02639 A2 2.13954 -0.00002 -0.00024 -0.00001 -0.00024 2.13930 A3 2.11793 -0.00005 -0.00020 -0.00023 -0.00044 2.11749 A4 2.06079 -0.00004 -0.00001 -0.00020 -0.00021 2.06058 A5 2.21916 0.00004 -0.00016 0.00030 0.00014 2.21930 A6 2.00324 0.00000 0.00017 -0.00010 0.00008 2.00331 A7 2.02571 0.00008 0.00044 0.00024 0.00068 2.02639 A8 2.13954 -0.00002 -0.00024 -0.00001 -0.00024 2.13930 A9 2.11793 -0.00005 -0.00020 -0.00023 -0.00044 2.11749 A10 2.21916 0.00004 -0.00016 0.00030 0.00014 2.21930 A11 2.00324 0.00000 0.00017 -0.00010 0.00008 2.00331 A12 2.06079 -0.00004 -0.00001 -0.00020 -0.00021 2.06058 D1 -3.14131 0.00000 0.00004 -0.00020 -0.00016 -3.14147 D2 0.00012 0.00000 0.00000 -0.00003 -0.00002 0.00010 D3 0.00010 0.00000 -0.00001 0.00006 0.00005 0.00015 D4 3.14153 0.00000 -0.00004 0.00023 0.00019 -3.14146 D5 0.00117 0.00000 0.00003 0.00006 0.00009 0.00126 D6 -3.14049 0.00000 0.00004 0.00006 0.00009 -3.14040 D7 -3.14058 0.00000 -0.00001 0.00023 0.00023 -3.14035 D8 0.00095 0.00000 0.00000 0.00023 0.00023 0.00118 D9 0.00010 0.00000 0.00001 0.00001 0.00002 0.00012 D10 -3.14143 0.00000 0.00000 0.00002 0.00002 -3.14140 D11 -3.14157 0.00000 -0.00001 0.00006 0.00006 -3.14152 D12 0.00009 0.00000 -0.00001 0.00007 0.00006 0.00014 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000927 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.200343D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0852 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3443 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0892 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4726 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0866 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(7,9) 1.3443 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0892 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.0649 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 122.5867 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.3484 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 118.0745 -DE/DX = 0.0 ! ! A5 A(1,4,9) 127.1486 -DE/DX = 0.0 ! ! A6 A(5,4,9) 114.7769 -DE/DX = 0.0 ! ! A7 A(6,7,8) 116.0649 -DE/DX = 0.0001 ! ! A8 A(6,7,9) 122.5867 -DE/DX = 0.0 ! ! A9 A(8,7,9) 121.3484 -DE/DX = -0.0001 ! ! A10 A(4,9,7) 127.1486 -DE/DX = 0.0 ! ! A11 A(4,9,10) 114.7769 -DE/DX = 0.0 ! ! A12 A(7,9,10) 118.0745 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9839 -DE/DX = 0.0 ! ! D2 D(2,1,4,9) 0.0071 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0055 -DE/DX = 0.0 ! ! D4 D(3,1,4,9) -180.0036 -DE/DX = 0.0 ! ! D5 D(1,4,9,7) 0.0669 -DE/DX = 0.0 ! ! D6 D(1,4,9,10) -179.9368 -DE/DX = 0.0 ! ! D7 D(5,4,9,7) -179.9419 -DE/DX = 0.0 ! ! D8 D(5,4,9,10) 0.0544 -DE/DX = 0.0 ! ! D9 D(6,7,9,4) 0.0057 -DE/DX = 0.0 ! ! D10 D(6,7,9,10) -179.9904 -DE/DX = 0.0 ! ! D11 D(8,7,9,4) -179.9987 -DE/DX = 0.0 ! ! D12 D(8,7,9,10) 0.0051 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041921 0.000261 -0.016529 2 1 0 0.059759 -0.000311 1.069911 3 1 0 1.008753 -0.000869 -0.509274 4 6 0 -1.102472 0.002048 -0.721833 5 1 0 -1.034617 0.002243 -1.808962 6 1 0 -2.125030 0.004865 1.917573 7 6 0 -2.844599 0.004855 1.103392 8 1 0 -3.890767 0.005966 1.391657 9 6 0 -2.475348 0.003638 -0.189180 10 1 0 -3.258651 0.003880 -0.946074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086587 0.000000 3 H 1.085156 1.842394 0.000000 4 C 1.344281 2.135681 2.121900 0.000000 5 H 2.090874 3.079866 2.421685 1.089244 0.000000 6 H 2.904556 2.343472 3.963611 2.830564 3.882791 7 C 3.096166 2.904556 4.177206 2.523185 3.428971 8 H 4.177206 3.963611 5.255367 3.498777 4.289704 9 C 2.523185 2.830564 3.498777 1.472586 2.167809 10 H 3.428971 3.882791 4.289704 2.167809 2.385562 6 7 8 9 10 6 H 0.000000 7 C 1.086587 0.000000 8 H 1.842394 1.085156 0.000000 9 C 2.135681 1.344281 2.121901 0.000000 10 H 3.079866 2.090874 2.421685 1.089244 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548083 -0.505315 0.000150 2 1 0 -1.171736 -1.524645 0.000977 3 1 0 -2.627683 -0.395650 -0.000185 4 6 0 -0.736293 0.566173 -0.000233 5 1 0 -1.192781 1.555148 -0.000802 6 1 0 1.171736 -1.524645 -0.000955 7 6 0 1.548083 -0.505315 -0.000158 8 1 0 2.627683 -0.395650 0.000255 9 6 0 0.736293 0.566173 0.000216 10 1 0 1.192781 1.555148 0.000863 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3351647 5.6102630 4.4421598 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18988 -10.18968 -10.17896 -10.17895 -0.80210 Alpha occ. eigenvalues -- -0.72863 -0.62089 -0.52922 -0.49097 -0.44096 Alpha occ. eigenvalues -- -0.41864 -0.36139 -0.34880 -0.31917 -0.22833 Alpha virt. eigenvalues -- -0.03115 0.09474 0.10176 0.11419 0.15256 Alpha virt. eigenvalues -- 0.19042 0.20303 0.20882 0.30490 0.34189 Alpha virt. eigenvalues -- 0.43507 0.48808 0.53029 0.55417 0.60134 Alpha virt. eigenvalues -- 0.60205 0.64237 0.66984 0.69166 0.71085 Alpha virt. eigenvalues -- 0.72222 0.86522 0.86722 0.90537 0.92685 Alpha virt. eigenvalues -- 0.95730 0.99079 1.01484 1.11301 1.12628 Alpha virt. eigenvalues -- 1.20783 1.27141 1.50278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040392 0.371612 0.364321 0.626223 -0.054411 0.004372 2 H 0.371612 0.577688 -0.041160 -0.036992 0.005427 0.003529 3 H 0.364321 -0.041160 0.572668 -0.021459 -0.007528 -0.000100 4 C 0.626223 -0.036992 -0.021459 4.819547 0.365289 -0.011171 5 H -0.054411 0.005427 -0.007528 0.365289 0.611610 0.000076 6 H 0.004372 0.003529 -0.000100 -0.011171 0.000076 0.577688 7 C -0.018063 0.004372 0.000101 -0.049246 0.005901 0.371612 8 H 0.000101 -0.000100 0.000000 0.004623 -0.000170 -0.041160 9 C -0.049246 -0.011171 0.004623 0.424036 -0.038438 -0.036992 10 H 0.005901 0.000076 -0.000170 -0.038438 -0.005946 0.005427 7 8 9 10 1 C -0.018063 0.000101 -0.049246 0.005901 2 H 0.004372 -0.000100 -0.011171 0.000076 3 H 0.000101 0.000000 0.004623 -0.000170 4 C -0.049246 0.004623 0.424036 -0.038438 5 H 0.005901 -0.000170 -0.038438 -0.005946 6 H 0.371612 -0.041160 -0.036992 0.005427 7 C 5.040392 0.364321 0.626223 -0.054411 8 H 0.364321 0.572668 -0.021459 -0.007528 9 C 0.626223 -0.021459 4.819547 0.365289 10 H -0.054411 -0.007528 0.365289 0.611610 Mulliken atomic charges: 1 1 C -0.291201 2 H 0.126719 3 H 0.128704 4 C -0.082412 5 H 0.118190 6 H 0.126719 7 C -0.291201 8 H 0.128704 9 C -0.082412 10 H 0.118190 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035777 2 H 0.000000 3 H 0.000000 4 C 0.035777 5 H 0.000000 6 H 0.000000 7 C -0.035777 8 H 0.000000 9 C 0.035777 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 309.5251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0938 Z= 0.0001 Tot= 0.0938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8553 YY= -22.5641 ZZ= -28.0739 XY= 0.0000 XZ= 0.0012 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6425 YY= 1.9336 ZZ= -3.5761 XY= 0.0000 XZ= 0.0012 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3328 ZZZ= 0.0002 XYY= 0.0000 XXY= 0.0423 XXZ= 0.0006 XZZ= 0.0000 YZZ= 0.1788 YYZ= 0.0003 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -265.7210 YYYY= -95.6692 ZZZZ= -29.0850 XXXY= 0.0000 XXXZ= 0.0104 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0007 ZZZY= 0.0000 XXYY= -64.1307 XXZZ= -59.4318 YYZZ= -23.1844 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.042972901409D+02 E-N=-5.695553070045D+02 KE= 1.550112735515D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 C,4,B6,1,A5,2,D4,0 H,7,B7,4,A6,1,D5,0 C,7,B8,4,A7,1,D6,0 H,9,B9,7,A8,4,D7,0 Variables: B1=1.08658699 B2=1.08515609 B3=1.34428101 B4=1.08924434 B5=2.83056442 B6=2.52318485 B7=1.0851561 B8=1.34428101 B9=1.08924434 A1=116.06490236 A2=122.58671324 A3=118.0744724 A4=79.53139574 A5=102.01962766 A6=149.07082477 A7=27.72243823 A8=118.07447376 D1=179.98984567 D2=-179.9838663 D3=0.05920967 D4=0.03612383 D5=-179.94340311 D6=-179.94548991 D7=-179.99616105 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|C4H6|PCUSER|17-Mar-2010|0||# opt rb3lyp /6-31g geom=connectivity||Butadiene Optimisation AM1||0,1|C,0.04192105 69,0.0002613438,-0.0165294143|H,0.0597594321,-0.0003111813,1.069910992 1|H,1.0087533875,-0.0008693496,-0.5092744927|C,-1.1024718685,0.0020478 088,-0.7218329458|H,-1.0346173021,0.0022430321,-1.8089617096|H,-2.1250 29518,0.0048645543,1.9175728322|C,-2.8445993421,0.0048551069,1.1033919 163|H,-3.8907666141,0.0059655298,1.3916566515|C,-2.4753477299,0.003637 7358,-0.1891803984|H,-3.2586513665,0.0038803498,-0.9460744321||Version =IA32W-G03RevE.01|State=1-A|HF=-155.953825|RMSD=5.859e-010|RMSF=6.691e -005|Thermal=0.|Dipole=-0.0133451,-0.0000401,-0.034396|PG=C01 [X(C4H6) ]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 17 15:15:00 2010.