Entering Link 1 = C:\G03W\l1.exe PID= 3364. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 24-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Diels Alder\Starting materials\BUTADIENE_ B3LYP_OPT.chk -------------------------------------- # opt 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72473 0.57496 0.00011 H -1.18339 1.58055 0.00015 C 0.72473 0.57496 -0.00012 H 1.18339 1.58055 0.00009 C 1.50298 -0.50986 -0.00003 H 2.59834 -0.43805 0.00007 H 1.10597 -1.53316 0.00041 C -1.50298 -0.50986 -0.00008 H -2.59834 -0.43805 -0.00002 H -1.10597 -1.53316 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1053 estimate D2E/DX2 ! ! R2 R(1,3) 1.4495 estimate D2E/DX2 ! ! R3 R(1,8) 1.3351 estimate D2E/DX2 ! ! R4 R(3,4) 1.1053 estimate D2E/DX2 ! ! R5 R(3,5) 1.3351 estimate D2E/DX2 ! ! R6 R(5,6) 1.0977 estimate D2E/DX2 ! ! R7 R(5,7) 1.0976 estimate D2E/DX2 ! ! R8 R(8,9) 1.0977 estimate D2E/DX2 ! ! R9 R(8,10) 1.0976 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5186 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8255 estimate D2E/DX2 ! ! A3 A(3,1,8) 125.6559 estimate D2E/DX2 ! ! A4 A(1,3,4) 114.5186 estimate D2E/DX2 ! ! A5 A(1,3,5) 125.6559 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8255 estimate D2E/DX2 ! ! A7 A(3,5,6) 121.9052 estimate D2E/DX2 ! ! A8 A(3,5,7) 123.1395 estimate D2E/DX2 ! ! A9 A(6,5,7) 114.9553 estimate D2E/DX2 ! ! A10 A(1,8,9) 121.9051 estimate D2E/DX2 ! ! A11 A(1,8,10) 123.1395 estimate D2E/DX2 ! ! A12 A(9,8,10) 114.9553 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0183 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9907 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 179.9996 estimate D2E/DX2 ! ! D4 D(8,1,3,5) -0.028 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -0.011 estimate D2E/DX2 ! ! D6 D(2,1,8,10) -179.9922 estimate D2E/DX2 ! ! D7 D(3,1,8,9) -179.9914 estimate D2E/DX2 ! ! D8 D(3,1,8,10) 0.0275 estimate D2E/DX2 ! ! D9 D(1,3,5,6) -179.982 estimate D2E/DX2 ! ! D10 D(1,3,5,7) -0.0109 estimate D2E/DX2 ! ! D11 D(4,3,5,6) -0.0109 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 179.9602 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 -0.724725 0.574964 0.000112 2 1 0 -1.183391 1.580551 0.000148 3 6 0 0.724725 0.574964 -0.000122 4 1 0 1.183391 1.580551 0.000087 5 6 0 1.502981 -0.509855 -0.000031 6 1 0 2.598341 -0.438047 0.000070 7 1 0 1.105973 -1.533159 0.000412 8 6 0 -1.502981 -0.509855 -0.000076 9 1 0 -2.598341 -0.438047 -0.000019 10 1 0 -1.105973 -1.533159 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105251 0.000000 3 C 1.449450 2.156876 0.000000 4 H 2.156875 2.366782 1.105251 0.000000 5 C 2.477803 3.403879 1.335108 2.114695 0.000000 6 H 3.474041 4.286751 2.129936 2.465121 1.097711 7 H 2.792067 3.864761 2.142320 3.114672 1.097619 8 C 1.335108 2.114695 2.477803 3.403879 3.005962 9 H 2.129936 2.465121 3.474041 4.286751 4.101951 10 H 2.142319 3.114672 2.792067 3.864761 2.802462 6 7 8 9 10 6 H 0.000000 7 H 1.851063 0.000000 8 C 4.101951 2.802462 0.000000 9 H 5.196682 3.862799 1.097711 0.000000 10 H 3.862799 2.211946 1.097619 1.851063 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 -0.724725 0.574964 0.000112 2 1 0 -1.183391 1.580551 0.000148 3 6 0 0.724725 0.574964 -0.000122 4 1 0 1.183391 1.580551 0.000087 5 6 0 1.502981 -0.509855 -0.000031 6 1 0 2.598341 -0.438047 0.000070 7 1 0 1.105973 -1.533159 0.000412 8 6 0 -1.502981 -0.509855 -0.000076 9 1 0 -2.598341 -0.438047 -0.000019 10 1 0 -1.105973 -1.533159 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7788219 5.8959065 4.5927363 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.0852979658 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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= 5279878. 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) = -155.984330173 A.U. after 12 cycles Convg = 0.2045D-08 -V/T = 2.0104 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) (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 -- -10.19131 -10.19095 -10.18384 -10.18384 -0.80270 Alpha occ. eigenvalues -- -0.72147 -0.61906 -0.52267 -0.48709 -0.44003 Alpha occ. eigenvalues -- -0.41033 -0.35819 -0.34663 -0.32080 -0.22596 Alpha virt. eigenvalues -- -0.03053 0.09719 0.09964 0.10985 0.15218 Alpha virt. eigenvalues -- 0.18851 0.20651 0.20671 0.30697 0.34540 Alpha virt. eigenvalues -- 0.44453 0.46975 0.52604 0.53655 0.58978 Alpha virt. eigenvalues -- 0.59674 0.62557 0.63804 0.67780 0.69213 Alpha virt. eigenvalues -- 0.69241 0.82546 0.84949 0.87651 0.87799 Alpha virt. eigenvalues -- 0.93196 0.96498 0.98077 1.07338 1.07562 Alpha virt. eigenvalues -- 1.18840 1.22367 1.34124 1.45301 1.47674 Alpha virt. eigenvalues -- 1.52390 1.65884 1.75486 1.78636 1.87381 Alpha virt. eigenvalues -- 1.95417 2.00450 2.09871 2.19003 2.20837 Alpha virt. eigenvalues -- 2.25700 2.28204 2.54804 2.55767 2.56163 Alpha virt. eigenvalues -- 2.63050 2.88058 3.08639 4.07509 4.14473 Alpha virt. eigenvalues -- 4.19621 4.47681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.745906 0.362782 0.453621 -0.044422 -0.041115 0.004568 2 H 0.362782 0.613138 -0.044422 -0.007377 0.006857 -0.000171 3 C 0.453621 -0.044422 4.745906 0.362782 0.653714 -0.020367 4 H -0.044422 -0.007377 0.362782 0.613138 -0.055239 -0.007523 5 C -0.041115 0.006857 0.653714 -0.055239 5.066983 0.362527 6 H 0.004568 -0.000171 -0.020367 -0.007523 0.362527 0.561993 7 H -0.013781 0.000026 -0.029583 0.005581 0.362827 -0.043231 8 C 0.653714 -0.055239 -0.041115 0.006857 -0.025030 0.000141 9 H -0.020367 -0.007523 0.004568 -0.000171 0.000141 0.000000 10 H -0.029583 0.005581 -0.013781 0.000026 0.005687 -0.000111 7 8 9 10 1 C -0.013781 0.653714 -0.020367 -0.029583 2 H 0.000026 -0.055239 -0.007523 0.005581 3 C -0.029583 -0.041115 0.004568 -0.013781 4 H 0.005581 0.006857 -0.000171 0.000026 5 C 0.362827 -0.025030 0.000141 0.005687 6 H -0.043231 0.000141 0.000000 -0.000111 7 H 0.568237 0.005687 -0.000111 0.004200 8 C 0.005687 5.066983 0.362527 0.362827 9 H -0.000111 0.362527 0.561993 -0.043231 10 H 0.004200 0.362827 -0.043231 0.568237 Mulliken atomic charges: 1 1 C -0.071321 2 H 0.126349 3 C -0.071321 4 H 0.126349 5 C -0.337352 6 H 0.142174 7 H 0.140150 8 C -0.337352 9 H 0.142174 10 H 0.140150 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055028 2 H 0.000000 3 C 0.055028 4 H 0.000000 5 C -0.055028 6 H 0.000000 7 H 0.000000 8 C -0.055028 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 302.0670 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0715 Z= 0.0006 Tot= 0.0715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0216 YY= -22.3622 ZZ= -27.9115 XY= 0.0000 XZ= 0.0005 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4102 YY= 2.0696 ZZ= -3.4798 XY= 0.0000 XZ= 0.0005 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5028 ZZZ= 0.0008 XYY= 0.0000 XXY= -0.1877 XXZ= 0.0013 XZZ= 0.0000 YZZ= 0.2151 YYZ= 0.0018 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -255.1228 YYYY= -97.6852 ZZZZ= -28.8784 XXXY= 0.0000 XXXZ= 0.0020 YYYX= 0.0000 YYYZ= -0.0010 ZZZX= 0.0008 ZZZY= -0.0003 XXYY= -62.7299 XXZZ= -57.1119 YYZZ= -23.5675 XXYZ= -0.0008 YYXZ= 0.0012 ZZXY= 0.0000 N-N= 1.050852979658D+02 E-N=-5.706099859394D+02 KE= 1.543719994455D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012029446 0.011154515 -0.000031513 2 1 0.001011207 -0.010630905 0.000002205 3 6 0.012029441 0.011154533 0.000043191 4 1 -0.001011208 -0.010630911 -0.000023803 5 6 0.014825536 -0.008691012 0.000026887 6 1 -0.007604267 0.000820433 -0.000007836 7 1 0.001268211 0.007346959 -0.000020773 8 6 -0.014825545 -0.008690957 0.000024405 9 1 0.007604266 0.000820431 0.000000081 10 1 -0.001268195 0.007346915 -0.000012843 ------------------------------------------------------------------- Cartesian Forces: Max 0.014825545 RMS 0.007269049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019507710 RMS 0.005878692 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 --- 0.01435 0.02227 0.02227 0.02947 0.02947 Eigenvalues --- 0.02947 0.02947 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33108 0.33108 0.33936 0.33936 0.33947 Eigenvalues --- 0.33947 0.38317 0.58315 0.583151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.68178447D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06295670 RMS(Int)= 0.00071421 Iteration 2 RMS(Cart)= 0.00092833 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08862 -0.01009 0.00000 -0.03015 -0.03015 2.05848 R2 2.73906 0.01951 0.00000 0.05043 0.05043 2.78949 R3 2.52299 0.00537 0.00000 0.00916 0.00916 2.53215 R4 2.08862 -0.01009 0.00000 -0.03015 -0.03015 2.05848 R5 2.52299 0.00537 0.00000 0.00916 0.00916 2.53215 R6 2.07437 -0.00753 0.00000 -0.02196 -0.02196 2.05241 R7 2.07420 -0.00731 0.00000 -0.02130 -0.02130 2.05290 R8 2.07437 -0.00753 0.00000 -0.02196 -0.02196 2.05241 R9 2.07420 -0.00731 0.00000 -0.02130 -0.02130 2.05290 A1 1.99873 -0.00057 0.00000 0.00341 0.00341 2.00214 A2 2.09135 -0.00787 0.00000 -0.04114 -0.04114 2.05021 A3 2.19311 0.00844 0.00000 0.03773 0.03773 2.23083 A4 1.99873 -0.00057 0.00000 0.00341 0.00341 2.00214 A5 2.19311 0.00844 0.00000 0.03773 0.03773 2.23083 A6 2.09135 -0.00787 0.00000 -0.04114 -0.04114 2.05021 A7 2.12765 -0.00080 0.00000 -0.00489 -0.00489 2.12276 A8 2.14919 -0.00113 0.00000 -0.00690 -0.00690 2.14229 A9 2.00635 0.00193 0.00000 0.01179 0.01179 2.01814 A10 2.12765 -0.00080 0.00000 -0.00489 -0.00489 2.12276 A11 2.14919 -0.00113 0.00000 -0.00690 -0.00690 2.14229 A12 2.00635 0.00193 0.00000 0.01179 0.01179 2.01814 D1 0.00032 -0.00001 0.00000 -0.00048 -0.00049 -0.00017 D2 3.14143 0.00000 0.00000 0.00006 0.00006 3.14149 D3 3.14159 -0.00001 0.00000 -0.00022 -0.00022 3.14136 D4 -0.00049 0.00001 0.00000 0.00031 0.00032 -0.00017 D5 -0.00019 0.00000 0.00000 0.00013 0.00012 -0.00007 D6 -3.14146 -0.00001 0.00000 -0.00018 -0.00019 3.14154 D7 -3.14144 0.00000 0.00000 -0.00015 -0.00015 -3.14159 D8 0.00048 -0.00001 0.00000 -0.00046 -0.00046 0.00002 D9 -3.14128 -0.00001 0.00000 -0.00047 -0.00046 3.14144 D10 -0.00019 0.00001 0.00000 0.00017 0.00018 -0.00001 D11 -0.00019 0.00000 0.00000 0.00011 0.00011 -0.00008 D12 3.14090 0.00002 0.00000 0.00075 0.00075 -3.14154 Item Value Threshold Converged? Maximum Force 0.019508 0.000450 NO RMS Force 0.005879 0.000300 NO Maximum Displacement 0.174141 0.001800 NO RMS Displacement 0.062579 0.001200 NO Predicted change in Energy=-1.864962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738067 0.553554 0.000081 2 1 0 -1.193495 1.543077 0.000098 3 6 0 0.738067 0.553554 0.000083 4 1 0 1.193495 1.543078 -0.000064 5 6 0 1.559656 -0.504968 0.000174 6 1 0 2.639408 -0.387816 0.000028 7 1 0 1.198124 -1.529394 0.000272 8 6 0 -1.559656 -0.504968 -0.000009 9 1 0 -2.639408 -0.387816 -0.000001 10 1 0 -1.198124 -1.529394 -0.000078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089298 0.000000 3 C 1.476135 2.170274 0.000000 4 H 2.170274 2.386990 1.089298 0.000000 5 C 2.529823 3.431375 1.339955 2.080521 0.000000 6 H 3.506211 4.291794 2.121621 2.412263 1.086089 7 H 2.843855 3.893574 2.133149 3.072475 1.086348 8 C 1.339955 2.080521 2.529823 3.431375 3.119312 9 H 2.121621 2.412263 3.506211 4.291794 4.200698 10 H 2.133149 3.072475 2.843855 3.893574 2.941904 6 7 8 9 10 6 H 0.000000 7 H 1.838614 0.000000 8 C 4.200698 2.941904 0.000000 9 H 5.278816 4.003730 1.086089 0.000000 10 H 4.003730 2.396249 1.086348 1.838614 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 0.738067 0.559062 -0.000007 2 1 0 1.193495 1.548585 -0.000024 3 6 0 -0.738067 0.559062 -0.000008 4 1 0 -1.193495 1.548585 0.000138 5 6 0 -1.559656 -0.499461 -0.000100 6 1 0 -2.639408 -0.382308 0.000046 7 1 0 -1.198124 -1.523886 -0.000198 8 6 0 1.559656 -0.499461 0.000083 9 1 0 2.639408 -0.382308 0.000075 10 1 0 1.198124 -1.523886 0.000152 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7011491 5.5377266 4.4118939 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.2268292827 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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= 5280170. 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) = -155.985865956 A.U. after 13 cycles Convg = 0.1870D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001682973 0.000090154 -0.000001030 2 1 0.000382792 0.000513813 0.000002166 3 6 -0.001682974 0.000090153 -0.000003846 4 1 -0.000382792 0.000513812 0.000001309 5 6 -0.000535113 -0.001235844 -0.000006462 6 1 -0.000231494 0.001208623 0.000004079 7 1 -0.001145303 -0.000576744 0.000002555 8 6 0.000535116 -0.001235841 0.000001909 9 1 0.000231495 0.001208619 -0.000000690 10 1 0.001145300 -0.000576744 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682974 RMS 0.000740426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003977676 RMS 0.001142044 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= 8.23D-01 RLast= 1.14D-01 DXMaxT set to 3.43D-01 Eigenvalues --- 0.01435 0.02209 0.02209 0.02947 0.02947 Eigenvalues --- 0.02947 0.02947 0.15343 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16325 0.22000 0.24032 Eigenvalues --- 0.32648 0.33108 0.33691 0.33936 0.33947 Eigenvalues --- 0.34200 0.41966 0.58315 0.585711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.15923430D-05. Quartic linear search produced a step of -0.13260. Iteration 1 RMS(Cart)= 0.01380231 RMS(Int)= 0.00003805 Iteration 2 RMS(Cart)= 0.00004790 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05848 0.00031 0.00400 -0.00364 0.00036 2.05883 R2 2.78949 -0.00398 -0.00669 -0.00154 -0.00822 2.78127 R3 2.53215 -0.00070 -0.00121 0.00034 -0.00088 2.53127 R4 2.05848 0.00031 0.00400 -0.00364 0.00036 2.05883 R5 2.53215 -0.00070 -0.00121 0.00034 -0.00088 2.53127 R6 2.05241 -0.00010 0.00291 -0.00350 -0.00058 2.05183 R7 2.05290 0.00093 0.00282 -0.00078 0.00204 2.05495 R8 2.05241 -0.00010 0.00291 -0.00350 -0.00058 2.05183 R9 2.05290 0.00093 0.00282 -0.00078 0.00204 2.05495 A1 2.00214 0.00058 -0.00045 0.00188 0.00143 2.00357 A2 2.05021 0.00174 0.00546 0.00181 0.00727 2.05748 A3 2.23083 -0.00233 -0.00500 -0.00370 -0.00870 2.22214 A4 2.00214 0.00058 -0.00045 0.00188 0.00143 2.00357 A5 2.23083 -0.00233 -0.00500 -0.00370 -0.00870 2.22214 A6 2.05021 0.00174 0.00546 0.00181 0.00727 2.05748 A7 2.12276 -0.00107 0.00065 -0.00650 -0.00585 2.11691 A8 2.14229 -0.00038 0.00092 -0.00302 -0.00211 2.14018 A9 2.01814 0.00145 -0.00156 0.00952 0.00796 2.02609 A10 2.12276 -0.00107 0.00065 -0.00650 -0.00585 2.11691 A11 2.14229 -0.00038 0.00092 -0.00302 -0.00211 2.14018 A12 2.01814 0.00145 -0.00156 0.00952 0.00796 2.02609 D1 -0.00017 0.00000 0.00006 -0.00004 0.00003 -0.00014 D2 3.14149 0.00000 -0.00001 -0.00008 -0.00009 3.14140 D3 3.14136 0.00000 0.00003 0.00004 0.00007 3.14143 D4 -0.00017 0.00000 -0.00004 -0.00001 -0.00005 -0.00022 D5 -0.00007 0.00000 -0.00002 0.00006 0.00004 -0.00003 D6 3.14154 0.00000 0.00002 0.00001 0.00003 3.14157 D7 -3.14159 0.00000 0.00002 -0.00002 0.00000 -3.14159 D8 0.00002 0.00000 0.00006 -0.00007 -0.00001 0.00001 D9 3.14144 0.00000 0.00006 0.00011 0.00017 -3.14157 D10 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00003 D11 -0.00008 0.00000 -0.00001 0.00007 0.00005 -0.00003 D12 -3.14154 0.00000 -0.00010 -0.00004 -0.00014 3.14151 Item Value Threshold Converged? Maximum Force 0.003978 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.043680 0.001800 NO RMS Displacement 0.013820 0.001200 NO Predicted change in Energy=-6.980542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735892 0.557724 0.000063 2 1 0 -1.192812 1.546767 0.000141 3 6 0 0.735892 0.557724 0.000016 4 1 0 1.192812 1.546767 -0.000072 5 6 0 1.547960 -0.507535 0.000126 6 1 0 2.627735 -0.393492 0.000100 7 1 0 1.175010 -1.529011 0.000295 8 6 0 -1.547960 -0.507535 -0.000010 9 1 0 -2.627735 -0.393492 0.000034 10 1 0 -1.175010 -1.529011 -0.000106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089487 0.000000 3 C 1.471784 2.167511 0.000000 4 H 2.167511 2.385624 1.089487 0.000000 5 C 2.520071 3.425199 1.339489 2.084775 0.000000 6 H 3.495539 4.284995 2.117518 2.413215 1.085780 7 H 2.829489 3.881622 2.132437 3.075829 1.087430 8 C 1.339489 2.084775 2.520071 3.425199 3.095920 9 H 2.117518 2.413215 3.495539 4.284995 4.177252 10 H 2.132437 3.075829 2.829489 3.881622 2.908260 6 7 8 9 10 6 H 0.000000 7 H 1.843858 0.000000 8 C 4.177252 2.908260 0.000000 9 H 5.255469 3.968661 1.085780 0.000000 10 H 3.968661 2.350019 1.087430 1.843858 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 -0.735892 0.562698 0.000011 2 1 0 -1.192812 1.551740 0.000089 3 6 0 0.735892 0.562698 -0.000036 4 1 0 1.192812 1.551740 -0.000124 5 6 0 1.547960 -0.502562 0.000074 6 1 0 2.627735 -0.388519 0.000048 7 1 0 1.175010 -1.524037 0.000243 8 6 0 -1.547960 -0.502562 -0.000062 9 1 0 -2.627735 -0.388519 -0.000018 10 1 0 -1.175010 -1.524037 -0.000158 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5140065 5.6107071 4.4501406 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4383699822 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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= 5280170. 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) = -155.985946149 A.U. after 13 cycles Convg = 0.1795D-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 0.000425579 0.000228871 -0.000001927 2 1 -0.000099252 0.000086673 0.000000349 3 6 -0.000425580 0.000228872 0.000003246 4 1 0.000099252 0.000086673 -0.000002132 5 6 0.000312131 -0.000838281 0.000002553 6 1 0.000053973 0.000344480 -0.000000889 7 1 -0.000275292 0.000178256 -0.000001438 8 6 -0.000312129 -0.000838279 0.000000855 9 1 -0.000053974 0.000344479 0.000000223 10 1 0.000275291 0.000178256 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838281 RMS 0.000292137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000449434 RMS 0.000178935 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= 1.15D+00 RLast= 2.33D-02 DXMaxT set to 3.43D-01 Eigenvalues --- 0.01435 0.02211 0.02211 0.02947 0.02947 Eigenvalues --- 0.02947 0.02947 0.13402 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16366 0.22000 0.23109 Eigenvalues --- 0.32613 0.33108 0.33704 0.33936 0.33947 Eigenvalues --- 0.34375 0.41041 0.58315 0.596661000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.80263203D-06. Quartic linear search produced a step of 0.13136. Iteration 1 RMS(Cart)= 0.00199132 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05883 0.00012 0.00005 0.00023 0.00028 2.05911 R2 2.78127 -0.00024 -0.00108 0.00048 -0.00060 2.78067 R3 2.53127 0.00031 -0.00012 0.00075 0.00063 2.53190 R4 2.05883 0.00012 0.00005 0.00023 0.00028 2.05911 R5 2.53127 0.00031 -0.00012 0.00075 0.00063 2.53190 R6 2.05183 0.00009 -0.00008 0.00027 0.00019 2.05202 R7 2.05495 -0.00007 0.00027 -0.00058 -0.00031 2.05463 R8 2.05183 0.00009 -0.00008 0.00027 0.00019 2.05202 R9 2.05495 -0.00007 0.00027 -0.00058 -0.00031 2.05463 A1 2.00357 0.00016 0.00019 0.00080 0.00099 2.00456 A2 2.05748 0.00005 0.00095 -0.00085 0.00011 2.05759 A3 2.22214 -0.00022 -0.00114 0.00005 -0.00110 2.22104 A4 2.00357 0.00016 0.00019 0.00080 0.00099 2.00456 A5 2.22214 -0.00022 -0.00114 0.00005 -0.00110 2.22104 A6 2.05748 0.00005 0.00095 -0.00085 0.00011 2.05759 A7 2.11691 -0.00024 -0.00077 -0.00107 -0.00184 2.11507 A8 2.14018 -0.00021 -0.00028 -0.00127 -0.00154 2.13864 A9 2.02609 0.00045 0.00104 0.00234 0.00338 2.02948 A10 2.11691 -0.00024 -0.00077 -0.00107 -0.00184 2.11507 A11 2.14018 -0.00021 -0.00028 -0.00127 -0.00154 2.13864 A12 2.02609 0.00045 0.00104 0.00234 0.00338 2.02948 D1 -0.00014 0.00000 0.00000 -0.00008 -0.00007 -0.00021 D2 3.14140 0.00000 -0.00001 0.00000 -0.00001 3.14139 D3 3.14143 0.00000 0.00001 -0.00007 -0.00006 3.14137 D4 -0.00022 0.00000 -0.00001 0.00001 0.00000 -0.00022 D5 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 D6 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D8 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D9 -3.14157 0.00000 0.00002 -0.00008 -0.00006 3.14156 D10 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 D11 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 D12 3.14151 0.00000 -0.00002 0.00010 0.00008 3.14159 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000179 0.000300 YES Maximum Displacement 0.007107 0.001800 NO RMS Displacement 0.001991 0.001200 NO Predicted change in Energy=-3.061813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735733 0.558090 0.000069 2 1 0 -1.193691 1.546816 0.000154 3 6 0 0.735733 0.558090 0.000036 4 1 0 1.193691 1.546816 -0.000106 5 6 0 1.546837 -0.508324 0.000154 6 1 0 2.626626 -0.393471 0.000084 7 1 0 1.171249 -1.528657 0.000305 8 6 0 -1.546837 -0.508324 -0.000011 9 1 0 -2.626626 -0.393471 0.000034 10 1 0 -1.171249 -1.528657 -0.000133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089635 0.000000 3 C 1.471466 2.168007 0.000000 4 H 2.168007 2.387381 1.089635 0.000000 5 C 2.519398 3.425506 1.339824 2.085261 0.000000 6 H 3.494414 4.284803 2.116825 2.412057 1.085881 7 H 2.826852 3.879622 2.131710 3.075555 1.087265 8 C 1.339824 2.085261 2.519398 3.425506 3.093673 9 H 2.116825 2.412057 3.494414 4.284803 4.175043 10 H 2.131710 3.075555 2.826852 3.879622 2.903285 6 7 8 9 10 6 H 0.000000 7 H 1.845744 0.000000 8 C 4.175043 2.903285 0.000000 9 H 5.253253 3.963900 1.085881 0.000000 10 H 3.963900 2.342497 1.087265 1.845744 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 0.735733 0.563205 -0.000008 2 1 0 1.193691 1.551931 -0.000093 3 6 0 -0.735733 0.563205 0.000025 4 1 0 -1.193691 1.551931 0.000167 5 6 0 -1.546837 -0.503210 -0.000093 6 1 0 -2.626626 -0.388357 -0.000023 7 1 0 -1.171249 -1.523542 -0.000244 8 6 0 1.546837 -0.503210 0.000072 9 1 0 2.626626 -0.388357 0.000027 10 1 0 1.171249 -1.523542 0.000194 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4890384 5.6178391 4.4535546 Standard basis: 6-31G(d) (6D, 7F) There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4505220925 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) (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= 5280170. SCF Done: E(RB+HF-LYP) = -155.985949523 A.U. after 11 cycles Convg = 0.3121D-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 0.000088292 0.000042189 0.000000628 2 1 -0.000023122 0.000000813 0.000000528 3 6 -0.000088292 0.000042189 -0.000001567 4 1 0.000023122 0.000000813 0.000000407 5 6 0.000126146 -0.000130229 -0.000001004 6 1 -0.000020140 0.000053682 0.000000554 7 1 -0.000037005 0.000033545 0.000000906 8 6 -0.000126146 -0.000130229 -0.000000539 9 1 0.000020140 0.000053682 0.000000013 10 1 0.000037005 0.000033545 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130229 RMS 0.000057019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075999 RMS 0.000033157 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= 6.35D-03 DXMaxT set to 3.43D-01 Eigenvalues --- 0.01435 0.02211 0.02211 0.02947 0.02947 Eigenvalues --- 0.02947 0.02947 0.11388 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16330 0.22000 0.24505 Eigenvalues --- 0.33054 0.33108 0.33842 0.33936 0.33947 Eigenvalues --- 0.34484 0.40467 0.58315 0.585641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.12095937D-07. Quartic linear search produced a step of 0.13099. Iteration 1 RMS(Cart)= 0.00031108 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 0.00001 0.00004 -0.00001 0.00002 2.05913 R2 2.78067 0.00000 -0.00008 0.00005 -0.00003 2.78064 R3 2.53190 0.00008 0.00008 0.00008 0.00016 2.53206 R4 2.05911 0.00001 0.00004 -0.00001 0.00002 2.05913 R5 2.53190 0.00008 0.00008 0.00008 0.00016 2.53206 R6 2.05202 -0.00001 0.00002 -0.00009 -0.00006 2.05195 R7 2.05463 -0.00002 -0.00004 -0.00003 -0.00007 2.05456 R8 2.05202 -0.00001 0.00002 -0.00009 -0.00006 2.05195 R9 2.05463 -0.00002 -0.00004 -0.00003 -0.00007 2.05456 A1 2.00456 0.00000 0.00013 -0.00006 0.00007 2.00462 A2 2.05759 -0.00004 0.00001 -0.00025 -0.00024 2.05735 A3 2.22104 0.00005 -0.00014 0.00031 0.00017 2.22121 A4 2.00456 0.00000 0.00013 -0.00006 0.00007 2.00462 A5 2.22104 0.00005 -0.00014 0.00031 0.00017 2.22121 A6 2.05759 -0.00004 0.00001 -0.00025 -0.00024 2.05735 A7 2.11507 -0.00004 -0.00024 -0.00016 -0.00040 2.11467 A8 2.13864 -0.00003 -0.00020 -0.00004 -0.00024 2.13840 A9 2.02948 0.00007 0.00044 0.00020 0.00064 2.03012 A10 2.11507 -0.00004 -0.00024 -0.00016 -0.00040 2.11467 A11 2.13864 -0.00003 -0.00020 -0.00004 -0.00024 2.13840 A12 2.02948 0.00007 0.00044 0.00020 0.00064 2.03012 D1 -0.00021 0.00000 -0.00001 -0.00001 -0.00002 -0.00023 D2 3.14139 0.00000 0.00000 -0.00005 -0.00005 3.14134 D3 3.14137 0.00000 -0.00001 -0.00001 -0.00002 3.14135 D4 -0.00022 0.00000 0.00000 -0.00005 -0.00005 -0.00027 D5 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D6 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 D7 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D8 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 D9 3.14156 0.00000 -0.00001 0.00004 0.00004 -3.14159 D10 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D11 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D12 3.14159 0.00000 0.00001 -0.00006 -0.00005 3.14154 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.019556D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4715 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3398 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0896 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3398 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.0859 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0873 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0859 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.8526 -DE/DX = 0.0 ! ! A2 A(2,1,8) 117.8912 -DE/DX = 0.0 ! ! A3 A(3,1,8) 127.2562 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.8526 -DE/DX = 0.0 ! ! A5 A(1,3,5) 127.2562 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.8912 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.1847 -DE/DX = 0.0 ! ! A8 A(3,5,7) 122.5349 -DE/DX = 0.0 ! ! A9 A(6,5,7) 116.2804 -DE/DX = 0.0001 ! ! A10 A(1,8,9) 121.1847 -DE/DX = 0.0 ! ! A11 A(1,8,10) 122.5349 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.2804 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -0.012 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.9883 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 179.9871 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -0.0125 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -0.0016 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 179.9978 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 179.9994 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -0.0013 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -180.002 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) -0.0008 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.0016 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735733 0.558090 0.000069 2 1 0 -1.193691 1.546816 0.000154 3 6 0 0.735733 0.558090 0.000036 4 1 0 1.193691 1.546816 -0.000106 5 6 0 1.546837 -0.508324 0.000154 6 1 0 2.626626 -0.393471 0.000084 7 1 0 1.171249 -1.528657 0.000305 8 6 0 -1.546837 -0.508324 -0.000011 9 1 0 -2.626626 -0.393471 0.000034 10 1 0 -1.171249 -1.528657 -0.000133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089635 0.000000 3 C 1.471466 2.168007 0.000000 4 H 2.168007 2.387381 1.089635 0.000000 5 C 2.519398 3.425506 1.339824 2.085261 0.000000 6 H 3.494414 4.284803 2.116825 2.412057 1.085881 7 H 2.826852 3.879622 2.131710 3.075555 1.087265 8 C 1.339824 2.085261 2.519398 3.425506 3.093673 9 H 2.116825 2.412057 3.494414 4.284803 4.175043 10 H 2.131710 3.075555 2.826852 3.879622 2.903285 6 7 8 9 10 6 H 0.000000 7 H 1.845744 0.000000 8 C 4.175043 2.903285 0.000000 9 H 5.253253 3.963900 1.085881 0.000000 10 H 3.963900 2.342497 1.087265 1.845744 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 0.735733 0.563205 -0.000008 2 1 0 1.193691 1.551931 -0.000093 3 6 0 -0.735733 0.563205 0.000025 4 1 0 -1.193691 1.551931 0.000167 5 6 0 -1.546837 -0.503210 -0.000093 6 1 0 -2.626626 -0.388357 -0.000023 7 1 0 -1.171249 -1.523542 -0.000244 8 6 0 1.546837 -0.503210 0.000072 9 1 0 2.626626 -0.388357 0.000027 10 1 0 1.171249 -1.523542 0.000194 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4890384 5.6178391 4.4535546 ********************************************************************** 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) (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 -- -10.19201 -10.19170 -10.18281 -10.18281 -0.79825 Alpha occ. eigenvalues -- -0.72473 -0.61822 -0.52665 -0.48753 -0.43660 Alpha occ. eigenvalues -- -0.41614 -0.35981 -0.34781 -0.31708 -0.22735 Alpha virt. eigenvalues -- -0.03012 0.09643 0.10085 0.11473 0.15316 Alpha virt. eigenvalues -- 0.19203 0.20160 0.21004 0.30626 0.34060 Alpha virt. eigenvalues -- 0.43260 0.46726 0.52743 0.53218 0.58672 Alpha virt. eigenvalues -- 0.59540 0.62694 0.64102 0.67725 0.68961 Alpha virt. eigenvalues -- 0.69324 0.83372 0.86037 0.88102 0.89353 Alpha virt. eigenvalues -- 0.93026 0.95614 0.98679 1.05505 1.07750 Alpha virt. eigenvalues -- 1.18329 1.23834 1.34038 1.45807 1.48266 Alpha virt. eigenvalues -- 1.52120 1.65586 1.75247 1.77705 1.87988 Alpha virt. eigenvalues -- 1.96080 2.00783 2.10507 2.16320 2.21973 Alpha virt. eigenvalues -- 2.25189 2.27883 2.54175 2.54999 2.55380 Alpha virt. eigenvalues -- 2.62132 2.86570 3.07927 4.06619 4.14860 Alpha virt. eigenvalues -- 4.20068 4.48261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.752953 0.364297 0.448106 -0.043445 -0.038769 0.004446 2 H 0.364297 0.612878 -0.043445 -0.006886 0.006464 -0.000167 3 C 0.448106 -0.043445 4.752953 0.364297 0.653737 -0.020404 4 H -0.043445 -0.006886 0.364297 0.612878 -0.057724 -0.008376 5 C -0.038769 0.006464 0.653737 -0.057724 5.057231 0.364732 6 H 0.004446 -0.000167 -0.020404 -0.008376 0.364732 0.558584 7 H -0.012456 0.000017 -0.030957 0.006018 0.364826 -0.043115 8 C 0.653737 -0.057724 -0.038769 0.006464 -0.021283 0.000081 9 H -0.020404 -0.008376 0.004446 -0.000167 0.000081 0.000001 10 H -0.030957 0.006018 -0.012456 0.000017 0.005192 -0.000102 7 8 9 10 1 C -0.012456 0.653737 -0.020404 -0.030957 2 H 0.000017 -0.057724 -0.008376 0.006018 3 C -0.030957 -0.038769 0.004446 -0.012456 4 H 0.006018 0.006464 -0.000167 0.000017 5 C 0.364826 -0.021283 0.000081 0.005192 6 H -0.043115 0.000081 0.000001 -0.000102 7 H 0.566540 0.005192 -0.000102 0.003287 8 C 0.005192 5.057231 0.364732 0.364826 9 H -0.000102 0.364732 0.558584 -0.043115 10 H 0.003287 0.364826 -0.043115 0.566540 Mulliken atomic charges: 1 1 C -0.077508 2 H 0.126924 3 C -0.077508 4 H 0.126924 5 C -0.334486 6 H 0.144320 7 H 0.140751 8 C -0.334486 9 H 0.144320 10 H 0.140751 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.049415 2 H 0.000000 3 C 0.049415 4 H 0.000000 5 C -0.049415 6 H 0.000000 7 H 0.000000 8 C -0.049415 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 308.6267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0850 Z= 0.0000 Tot= 0.0850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7357 YY= -22.4597 ZZ= -27.9017 XY= 0.0000 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6300 YY= 1.9060 ZZ= -3.5360 XY= 0.0000 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.2952 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.1071 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.2105 YYZ= 0.0001 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -264.1769 YYYY= -95.2407 ZZZZ= -28.9105 XXXY= 0.0000 XXXZ= -0.0055 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= -0.0049 ZZZY= -0.0007 XXYY= -64.1041 XXZZ= -59.1172 YYZZ= -23.0037 XXYZ= -0.0001 YYXZ= -0.0014 ZZXY= 0.0000 N-N= 1.044505220925D+02 E-N=-5.693512584633D+02 KE= 1.543943340559D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C4H6|PCUSER|24-Mar-2011|0||# opt b3l yp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-0.735732976 1,0.5580901085,0.0000688941|H,-1.1936906548,1.5468161633,0.0001543414| C,0.7357329765,0.5580901082,0.0000363122|H,1.1936906553,1.5468161564,- 0.0001062617|C,1.5468367249,-0.5083243698,0.0001541916|H,2.6266263826, -0.3934713376,0.0000836339|H,1.1712485815,-1.5286565581,0.0003047982|C ,-1.5468367252,-0.5083243729,-0.0000107934|H,-2.6266263836,-0.39347133 32,0.0000341672|H,-1.1712485811,-1.5286565647,-0.0001332835||Version=I A32W-G03RevE.01|State=1-A|HF=-155.9859495|RMSD=3.121e-009|RMSF=5.702e- 005|Thermal=0.|Dipole=0.,0.0334502,-0.0000126|PG=C01 [X(C4H6)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 19:46:24 2011.