Entering Link 1 = C:\G03W\l1.exe PID= 5020. 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 21-Mar-2011 ****************************************** %chk=D:/comp labs/Module 3/chairboat/boat- second QST2.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 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; 1/5=1,18=20,27=202/3(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=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-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 C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 3 B5 2 A4 1 D3 0 H 1 B6 5 A5 6 D4 0 H 2 B7 1 A6 7 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 6 A10 7 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.33349 B2 1.5041 B3 1.54816 B4 1.5041 B5 3.39887 B6 1.08682 B7 1.09187 B8 1.09187 B9 1.08847 B10 1.08682 B11 1.08847 B12 1.09972 B13 1.09802 B14 1.09802 B15 1.09972 A1 125.31156 A2 100. A3 100. A4 60.13688 A5 109.65375 A6 118.9577 A7 115.72639 A8 121.66375 A9 121.85847 A10 111.7678 A11 112.90631 A12 113.06462 A13 112.92935 A14 111.42451 D1 -118.3027 D2 0. D3 -99.33478 D4 63.02605 D5 0.37524 D6 -60.92694 D7 0.7021 D8 -179.58208 D9 -122.76762 D10 123.19662 D11 2.0325 D12 120.43312 D13 -119.58778 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 2 2.95357 1 93.6553 3 -99.33478 0 C 4 B3 2 37.91214 1 -53.98779 0 C 1 B4 2 A2 3 118.3027 0 H 1 B5 6 A3 5 D1 0 H 2 B6 1 A4 6 D2 0 H 5 B7 4 A5 2 D3 0 H 6 B8 5 A6 4 D4 0 H 6 B9 5 A7 4 D5 0 H 1 B10 6 A8 5 D6 0 H 3 B11 2 A9 1 D7 0 H 3 B12 2 A10 1 D8 0 H 4 B13 2 A11 1 D9 0 H 4 B14 2 A12 3 D10 0 Variables: B1 1.5041 B2 1.33349 B3 1.33349 B4 1.54816 B5 1.09972 B6 1.09187 B7 1.09187 B8 1.09802 B9 1.09972 B10 1.09802 B11 1.08682 B12 1.08847 B13 1.08847 B14 1.08682 A1 125.31156 A2 100. A3 111.42451 A4 115.72639 A5 118.9577 A6 113.06462 A7 112.90631 A8 112.92935 A9 121.85847 A10 121.66375 A11 119.79984 A12 109.65375 D1 -119.58778 D2 -60.92694 D3 -80.79685 D4 2.0325 D5 123.19662 D6 120.43312 D7 -179.58208 D8 0.7021 D9 50.43925 D10 63.02605 Iteration 1 RMS(Cart)= 0.09262886 RMS(Int)= 0.24126211 Iteration 2 RMS(Cart)= 0.05372939 RMS(Int)= 0.17852895 Iteration 3 RMS(Cart)= 0.05565180 RMS(Int)= 0.12564463 Iteration 4 RMS(Cart)= 0.06122347 RMS(Int)= 0.08119738 Iteration 5 RMS(Cart)= 0.05307719 RMS(Int)= 0.04398233 Iteration 6 RMS(Cart)= 0.04566382 RMS(Int)= 0.01901632 Iteration 7 RMS(Cart)= 0.00888361 RMS(Int)= 0.01782914 Iteration 8 RMS(Cart)= 0.00006371 RMS(Int)= 0.01782906 Iteration 9 RMS(Cart)= 0.00000048 RMS(Int)= 0.01782906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 1.3335 1.5041 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4188 1.5041 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4513 1.5482 3.3544 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4188 1.5041 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4188 1.3335 1.5041 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.4513 3.3544 1.5482 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8432 121.8585 112.9063 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3714 121.6637 113.0646 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0606 116.4772 106.6242 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.267 125.3116 125.3116 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3645 118.9577 115.7264 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3645 115.7264 118.9577 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.8001 100.0 61.2235 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8432 112.9063 121.8585 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3714 113.0646 121.6637 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7995 111.4245 98.0386 estimate D2E/DX2 ! ! A11 A(4,3,14) 111.9511 112.9294 111.7678 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0606 106.6242 116.4772 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.8001 100.0 61.2235 estimate D2E/DX2 ! ! A14 A(3,4,15) 111.9511 112.9294 111.7678 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7995 111.4245 98.0386 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3714 113.0646 121.6637 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8432 112.9063 121.8585 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0606 106.6242 116.4772 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.267 125.3116 125.3116 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3645 115.7264 118.9577 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3645 118.9577 115.7264 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3714 121.6637 113.0646 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8432 121.8585 112.9063 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0606 116.4772 106.6242 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.8001 61.2235 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7995 98.0386 111.4245 estimate D2E/DX2 ! ! A27 A(6,1,12) 111.9511 111.7678 112.9294 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.8001 61.2235 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 111.9511 111.7678 112.9294 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7995 98.0386 111.4245 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -151.1207 179.5821 -123.1966 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.6335 0.3752 57.5737 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.849 -0.7021 -2.0325 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 178.9051 -179.9089 178.7379 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.2344 -118.3027 -98.41 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 151.1207 123.1966 -179.5821 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.849 2.0325 0.7021 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 71.0114 60.9269 80.7969 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.6335 -57.5737 -0.3752 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -178.9051 -178.7379 179.9089 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.0616 120.4331 115.1863 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6715 -119.5878 -122.0461 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6715 119.5878 122.0461 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.2669 -119.9791 -122.7676 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -118.0616 -120.4331 -115.1863 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.2669 119.9791 122.7676 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.2344 118.3027 98.41 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -71.0114 -60.9269 -80.7969 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.849 -2.0325 -0.7021 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 178.9051 178.7379 -179.9089 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -151.1207 -123.1966 179.5821 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.6335 57.5737 0.3752 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.849 0.7021 2.0325 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 151.1207 -179.5821 123.1966 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -178.9051 179.9089 -178.7379 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.6335 -0.3752 -57.5737 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.2344 98.41 118.3027 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -71.0114 -80.7969 -60.9269 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.0616 -115.1863 -120.4331 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.6715 122.0461 119.5878 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6715 -122.0461 -119.5878 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.2669 122.7676 119.9791 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.0616 115.1863 120.4331 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.2669 -122.7676 -119.9791 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.2344 -98.41 -118.3027 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 71.0114 80.7969 60.9269 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061522 -0.463590 0.086630 2 6 0 0.057391 -0.001047 1.422627 3 6 0 1.262986 0.424033 2.038112 4 6 0 0.948748 -1.701420 3.218144 5 6 0 -0.198689 -1.733130 2.384264 6 6 0 -0.375760 -2.589043 1.266662 7 1 0 -0.993309 -0.334353 -0.470423 8 1 0 -0.849980 0.018371 2.029645 9 1 0 -1.005634 -1.034448 2.614160 10 1 0 0.403799 -3.313907 1.017578 11 1 0 -1.374406 -2.912026 0.960678 12 1 0 0.822815 -0.479752 -0.555919 13 1 0 1.251620 1.170094 2.837175 14 1 0 2.187768 0.434975 1.455153 15 1 0 1.768752 -2.399179 3.028650 16 1 0 0.870524 -1.407579 4.268276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418793 0.000000 3 C 2.520016 1.418793 0.000000 4 C 3.515573 2.628625 2.451280 0.000000 5 C 2.628625 1.997608 2.628625 1.418793 0.000000 6 C 2.451280 2.628625 3.515573 2.520016 1.418793 7 H 1.093270 2.190594 3.458145 4.387026 3.276773 8 H 2.151571 1.091866 2.151571 2.757831 1.902023 9 H 2.757831 1.902023 2.757831 2.151571 1.091865 10 H 3.034385 3.355459 3.968865 2.782010 2.174782 11 H 2.912467 3.276773 4.387026 3.458145 2.190594 12 H 1.093244 2.174782 2.782010 3.968865 3.355459 13 H 3.458145 2.190594 1.093270 2.912467 3.276773 14 H 2.782010 2.174782 1.093244 3.034385 3.355459 15 H 3.968865 3.355459 3.034385 1.093244 2.174782 16 H 4.387026 3.276773 2.912467 1.093270 2.190594 6 7 8 9 10 6 C 0.000000 7 H 2.912467 0.000000 8 H 2.757831 2.528892 0.000000 9 H 2.151571 3.163058 1.214213 0.000000 10 H 1.093244 3.611620 3.701394 3.119537 0.000000 11 H 1.093270 2.972824 3.163058 2.528892 1.823940 12 H 3.034385 1.823940 3.119537 3.701394 3.268624 13 H 4.387026 4.271215 2.528892 3.163058 4.912841 14 H 3.968865 3.797231 3.119537 3.701394 4.174702 15 H 2.782010 4.912841 3.701394 3.119537 2.596966 16 H 3.458145 5.203937 3.163058 2.528892 3.797231 11 12 13 14 15 11 H 0.000000 12 H 3.611620 0.000000 13 H 5.203937 3.797231 0.000000 14 H 4.912841 2.596966 1.823940 0.000000 15 H 3.797231 4.174702 3.611621 3.268624 0.000000 16 H 4.271215 4.912841 2.972824 3.611621 1.823940 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260008 1.225640 0.194518 2 6 0 0.000000 0.998804 -0.416955 3 6 0 -1.260008 1.225640 0.194518 4 6 0 -1.260008 -1.225640 0.194518 5 6 0 0.000000 -0.998804 -0.416955 6 6 0 1.260008 -1.225640 0.194518 7 1 0 2.135608 1.486412 -0.405949 8 1 0 0.000000 0.607106 -1.436143 9 1 0 0.000000 -0.607106 -1.436143 10 1 0 1.298483 -1.634312 1.207775 11 1 0 2.135608 -1.486412 -0.405949 12 1 0 1.298483 1.634312 1.207775 13 1 0 -2.135608 1.486412 -0.405949 14 1 0 -1.298483 1.634312 1.207775 15 1 0 -1.298483 -1.634312 1.207775 16 1 0 -2.135608 -1.486412 -0.405949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2800347 3.7954299 2.3198064 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5270330474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) The electronic state of the initial guess is 1-A1. 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= 4895732. SCF Done: E(RHF) = -231.416661746 A.U. after 11 cycles Convg = 0.4731D-08 -V/T = 2.0026 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17892 -11.17789 -11.17682 -11.17643 -11.17593 Alpha occ. eigenvalues -- -11.17566 -1.10827 -1.01508 -0.92301 -0.87814 Alpha occ. eigenvalues -- -0.82433 -0.70983 -0.66401 -0.60746 -0.60207 Alpha occ. eigenvalues -- -0.56705 -0.53954 -0.53475 -0.51147 -0.48790 Alpha occ. eigenvalues -- -0.44132 -0.26386 -0.25334 Alpha virt. eigenvalues -- 0.09473 0.11093 0.23675 0.29298 0.30394 Alpha virt. eigenvalues -- 0.31638 0.34695 0.34767 0.35835 0.35944 Alpha virt. eigenvalues -- 0.36761 0.39206 0.48964 0.50428 0.54157 Alpha virt. eigenvalues -- 0.58083 0.62204 0.83034 0.86465 0.94847 Alpha virt. eigenvalues -- 0.97442 0.97752 1.02868 1.03996 1.04108 Alpha virt. eigenvalues -- 1.04472 1.04914 1.10781 1.14912 1.21707 Alpha virt. eigenvalues -- 1.24732 1.24831 1.25190 1.30290 1.30938 Alpha virt. eigenvalues -- 1.34834 1.34964 1.35667 1.35745 1.36935 Alpha virt. eigenvalues -- 1.43330 1.45421 1.59750 1.61457 1.76166 Alpha virt. eigenvalues -- 1.76578 1.76951 2.05947 2.11278 2.32142 Alpha virt. eigenvalues -- 2.95399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258381 0.466255 -0.071077 -0.003893 -0.055069 0.034570 2 C 0.466255 5.853704 0.466255 -0.055069 -0.508370 -0.055069 3 C -0.071077 0.466255 5.258381 0.034570 -0.055069 -0.003893 4 C -0.003893 -0.055069 0.034570 5.258381 0.466255 -0.071077 5 C -0.055069 -0.508370 -0.055069 0.466255 5.853704 0.466255 6 C 0.034570 -0.055069 -0.003893 -0.071077 0.466255 5.258381 7 H 0.389111 -0.047400 0.001849 -0.000017 0.000632 -0.001316 8 H -0.045167 0.424034 -0.045167 0.002210 -0.052690 0.002210 9 H 0.002210 -0.052690 0.002210 -0.045167 0.424034 -0.045167 10 H -0.000599 0.001064 0.000116 0.000242 -0.052041 0.392790 11 H -0.001316 0.000632 -0.000017 0.001849 -0.047400 0.389111 12 H 0.392790 -0.052041 0.000242 0.000116 0.001064 -0.000599 13 H 0.001849 -0.047400 0.389111 -0.001316 0.000632 -0.000017 14 H 0.000242 -0.052041 0.392790 -0.000599 0.001064 0.000116 15 H 0.000116 0.001064 -0.000599 0.392790 -0.052041 0.000242 16 H -0.000017 0.000632 -0.001316 0.389111 -0.047400 0.001849 7 8 9 10 11 12 1 C 0.389111 -0.045167 0.002210 -0.000599 -0.001316 0.392790 2 C -0.047400 0.424034 -0.052690 0.001064 0.000632 -0.052041 3 C 0.001849 -0.045167 0.002210 0.000116 -0.000017 0.000242 4 C -0.000017 0.002210 -0.045167 0.000242 0.001849 0.000116 5 C 0.000632 -0.052690 0.424034 -0.052041 -0.047400 0.001064 6 C -0.001316 0.002210 -0.045167 0.392790 0.389111 -0.000599 7 H 0.470771 -0.001331 0.000143 0.000008 -0.000107 -0.026046 8 H -0.001331 0.503700 -0.030091 -0.000103 0.000143 0.002063 9 H 0.000143 -0.030091 0.503700 0.002063 -0.001331 -0.000103 10 H 0.000008 -0.000103 0.002063 0.474365 -0.026046 -0.000151 11 H -0.000107 0.000143 -0.001331 -0.026046 0.470771 0.000008 12 H -0.026046 0.002063 -0.000103 -0.000151 0.000008 0.474365 13 H -0.000048 -0.001331 0.000143 0.000001 0.000000 0.000009 14 H 0.000009 0.002063 -0.000103 -0.000015 0.000001 0.001585 15 H 0.000001 -0.000103 0.002063 0.001585 0.000009 -0.000015 16 H 0.000000 0.000143 -0.001331 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001849 0.000242 0.000116 -0.000017 2 C -0.047400 -0.052041 0.001064 0.000632 3 C 0.389111 0.392790 -0.000599 -0.001316 4 C -0.001316 -0.000599 0.392790 0.389111 5 C 0.000632 0.001064 -0.052041 -0.047400 6 C -0.000017 0.000116 0.000242 0.001849 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001331 0.002063 -0.000103 0.000143 9 H 0.000143 -0.000103 0.002063 -0.001331 10 H 0.000001 -0.000015 0.001585 0.000009 11 H 0.000000 0.000001 0.000009 -0.000048 12 H 0.000009 0.001585 -0.000015 0.000001 13 H 0.470771 -0.026046 0.000008 -0.000107 14 H -0.026046 0.474365 -0.000151 0.000008 15 H 0.000008 -0.000151 0.474365 -0.026046 16 H -0.000107 0.000008 -0.026046 0.470771 Mulliken atomic charges: 1 1 C -0.368385 2 C -0.343559 3 C -0.368385 4 C -0.368385 5 C -0.343559 6 C -0.368385 7 H 0.213742 8 H 0.239417 9 H 0.239417 10 H 0.206714 11 H 0.213742 12 H 0.206714 13 H 0.213742 14 H 0.206714 15 H 0.206714 16 H 0.213742 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052071 2 C -0.104142 3 C 0.052071 4 C 0.052071 5 C -0.104142 6 C 0.052071 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 604.6020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3762 Tot= 0.3762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0185 YY= -42.8283 ZZ= -36.9639 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9184 YY= -3.8914 ZZ= 1.9730 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2344 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4227 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.6972 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.5791 YYYY= -426.8893 ZZZZ= -91.5664 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.9639 XXZZ= -72.5188 YYZZ= -76.8802 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.265270330474D+02 E-N=-9.907198934664D+02 KE= 2.308186516718D+02 Symmetry A1 KE= 7.409972912766D+01 Symmetry A2 KE= 3.948728832404D+01 Symmetry B1 KE= 4.079973078992D+01 Symmetry B2 KE= 7.643190343018D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011333099 0.027363059 0.029974186 2 6 0.038539315 0.135299815 -0.087697894 3 6 -0.029459898 0.000025497 -0.030128753 4 6 -0.032215891 -0.018615583 -0.019779394 5 6 -0.003629492 -0.149922996 0.070655230 6 6 0.008577106 0.008721979 0.040323545 7 1 0.005764225 -0.013916651 0.015553190 8 1 0.023736922 0.059230715 -0.043051530 9 1 0.004475763 -0.071048568 0.029278349 10 1 -0.004787810 0.014387678 0.001505060 11 1 0.010588173 0.018711734 -0.002561794 12 1 -0.007643179 -0.004925568 0.012227600 13 1 -0.004928561 -0.021082457 -0.000201178 14 1 -0.011550264 -0.007543913 0.006471041 15 1 -0.008694894 0.011769332 -0.004251498 16 1 -0.000104613 0.011545928 -0.018316162 ------------------------------------------------------------------- Cartesian Forces: Max 0.149922996 RMS 0.039979494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.100596663 RMS 0.036411217 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.05086 0.01782 0.01840 0.01841 0.03203 Eigenvalues --- 0.03249 0.03720 0.03885 0.04999 0.04999 Eigenvalues --- 0.05037 0.00732 0.05127 0.06020 0.07395 Eigenvalues --- 0.07578 0.07672 0.08133 0.08345 0.08809 Eigenvalues --- 0.08813 0.10064 0.10190 0.12532 0.15994 Eigenvalues --- 0.15999 0.17468 0.21948 0.34435 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34440 0.34598 0.34598 0.38200 0.40616 Eigenvalues --- 0.41945 0.426431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05476 0.00411 0.00305 -0.05476 0.00000 R6 R7 R8 R9 R10 1 0.57836 -0.00411 -0.00305 -0.05476 -0.00305 R11 R12 R13 R14 R15 1 -0.00411 0.05476 0.00000 0.00305 0.00411 R16 A1 A2 A3 A4 1 -0.57836 -0.02583 -0.02448 -0.02811 0.00000 A5 A6 A7 A8 A9 1 -0.00949 0.00949 -0.11257 0.02583 0.02448 A10 A11 A12 A13 A14 1 -0.04017 -0.00061 0.02811 -0.11257 -0.00061 A15 A16 A17 A18 A19 1 -0.04017 0.02448 0.02583 0.02811 0.00000 A20 A21 A22 A23 A24 1 0.00949 -0.00949 -0.02448 -0.02583 -0.02811 A25 A26 A27 A28 A29 1 0.11257 0.04017 0.00061 0.11257 0.00061 A30 D1 D2 D3 D4 1 0.04017 0.16850 0.16844 -0.00534 -0.00540 D5 D6 D7 D8 D9 1 0.05534 0.16850 -0.00534 0.05528 0.16844 D10 D11 D12 D13 D14 1 -0.00540 0.00000 -0.01531 -0.00706 0.00706 D15 D16 D17 D18 D19 1 -0.00825 0.00000 0.01531 0.00000 0.00825 D20 D21 D22 D23 D24 1 -0.05534 -0.05528 0.00534 0.00540 -0.16850 D25 D26 D27 D28 D29 1 -0.16844 0.00534 -0.16850 0.00540 -0.16844 D30 D31 D32 D33 D34 1 0.05534 0.05528 0.00000 -0.01531 -0.00706 D35 D36 D37 D38 D39 1 0.00706 -0.00825 0.00000 0.01531 0.00000 D40 D41 D42 1 0.00825 -0.05534 -0.05528 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05476 0.05476 0.00000 0.05086 2 R2 0.00411 0.00411 0.00000 0.01782 3 R3 0.00305 0.00305 -0.03390 0.01840 4 R4 -0.05476 -0.05476 0.00000 0.01841 5 R5 0.00000 0.00000 -0.06979 0.03203 6 R6 0.57836 0.57836 0.00000 0.03249 7 R7 -0.00411 -0.00411 0.00000 0.03720 8 R8 -0.00305 -0.00305 0.07113 0.03885 9 R9 -0.05476 -0.05476 0.00000 0.04999 10 R10 -0.00305 -0.00305 0.00847 0.04999 11 R11 -0.00411 -0.00411 0.00000 0.05037 12 R12 0.05476 0.05476 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05127 14 R14 0.00305 0.00305 0.00000 0.06020 15 R15 0.00411 0.00411 0.00000 0.07395 16 R16 -0.57836 -0.57836 0.00338 0.07578 17 A1 -0.02583 -0.02583 0.00000 0.07672 18 A2 -0.02448 -0.02448 0.00000 0.08133 19 A3 -0.02811 -0.02811 -0.00654 0.08345 20 A4 0.00000 0.00000 0.00000 0.08809 21 A5 -0.00949 -0.00949 0.00000 0.08813 22 A6 0.00949 0.00949 0.00000 0.10064 23 A7 -0.11257 -0.11257 -0.08409 0.10190 24 A8 0.02583 0.02583 0.00000 0.12532 25 A9 0.02448 0.02448 0.00000 0.15994 26 A10 -0.04017 -0.04017 0.00000 0.15999 27 A11 -0.00061 -0.00061 0.00000 0.17468 28 A12 0.02811 0.02811 0.06414 0.21948 29 A13 -0.11257 -0.11257 0.00000 0.34435 30 A14 -0.00061 -0.00061 -0.01285 0.34437 31 A15 -0.04017 -0.04017 -0.00666 0.34437 32 A16 0.02448 0.02448 -0.00065 0.34437 33 A17 0.02583 0.02583 0.00000 0.34440 34 A18 0.02811 0.02811 -0.00554 0.34440 35 A19 0.00000 0.00000 -0.01208 0.34440 36 A20 0.00949 0.00949 -0.00041 0.34440 37 A21 -0.00949 -0.00949 -0.00271 0.34598 38 A22 -0.02448 -0.02448 -0.03001 0.34598 39 A23 -0.02583 -0.02583 0.00000 0.38200 40 A24 -0.02811 -0.02811 0.00000 0.40616 41 A25 0.11257 0.11257 0.00000 0.41945 42 A26 0.04017 0.04017 -0.07404 0.42643 43 A27 0.00061 0.00061 0.000001000.00000 44 A28 0.11257 0.11257 0.000001000.00000 45 A29 0.00061 0.00061 0.000001000.00000 46 A30 0.04017 0.04017 0.000001000.00000 47 D1 0.16850 0.16850 0.000001000.00000 48 D2 0.16844 0.16844 0.000001000.00000 49 D3 -0.00534 -0.00534 0.000001000.00000 50 D4 -0.00540 -0.00540 0.000001000.00000 51 D5 0.05534 0.05534 0.000001000.00000 52 D6 0.16850 0.16850 0.000001000.00000 53 D7 -0.00534 -0.00534 0.000001000.00000 54 D8 0.05528 0.05528 0.000001000.00000 55 D9 0.16844 0.16844 0.000001000.00000 56 D10 -0.00540 -0.00540 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01531 -0.01531 0.000001000.00000 59 D13 -0.00706 -0.00706 0.000001000.00000 60 D14 0.00706 0.00706 0.000001000.00000 61 D15 -0.00825 -0.00825 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01531 0.01531 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00825 0.00825 0.000001000.00000 66 D20 -0.05534 -0.05534 0.000001000.00000 67 D21 -0.05528 -0.05528 0.000001000.00000 68 D22 0.00534 0.00534 0.000001000.00000 69 D23 0.00540 0.00540 0.000001000.00000 70 D24 -0.16850 -0.16850 0.000001000.00000 71 D25 -0.16844 -0.16844 0.000001000.00000 72 D26 0.00534 0.00534 0.000001000.00000 73 D27 -0.16850 -0.16850 0.000001000.00000 74 D28 0.00540 0.00540 0.000001000.00000 75 D29 -0.16844 -0.16844 0.000001000.00000 76 D30 0.05534 0.05534 0.000001000.00000 77 D31 0.05528 0.05528 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01531 -0.01531 0.000001000.00000 80 D34 -0.00706 -0.00706 0.000001000.00000 81 D35 0.00706 0.00706 0.000001000.00000 82 D36 -0.00825 -0.00825 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01531 0.01531 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00825 0.00825 0.000001000.00000 87 D41 -0.05534 -0.05534 0.000001000.00000 88 D42 -0.05528 -0.05528 0.000001000.00000 RFO step: Lambda0=5.085620545D-02 Lambda=-1.25844894D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.05343118 RMS(Int)= 0.00129533 Iteration 2 RMS(Cart)= 0.00167474 RMS(Int)= 0.00026652 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00026651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68113 -0.07404 0.00000 -0.02528 -0.02523 2.65590 R2 2.06598 -0.01448 0.00000 -0.00580 -0.00580 2.06018 R3 2.06593 -0.01330 0.00000 -0.00532 -0.00532 2.06061 R4 2.68113 -0.07404 0.00000 -0.02517 -0.02523 2.65590 R5 2.06333 -0.04261 0.00000 -0.01699 -0.01699 2.04633 R6 4.63225 0.10060 0.00000 0.11437 0.11551 4.74776 R7 2.06598 -0.01448 0.00000 -0.00579 -0.00580 2.06018 R8 2.06593 -0.01330 0.00000 -0.00532 -0.00532 2.06061 R9 2.68113 -0.07404 0.00000 -0.02517 -0.02523 2.65590 R10 2.06593 -0.01330 0.00000 -0.00532 -0.00532 2.06061 R11 2.06598 -0.01448 0.00000 -0.00579 -0.00580 2.06018 R12 2.68113 -0.07404 0.00000 -0.02528 -0.02523 2.65590 R13 2.06333 -0.04261 0.00000 -0.01699 -0.01699 2.04633 R14 2.06593 -0.01330 0.00000 -0.00532 -0.00532 2.06061 R15 2.06598 -0.01448 0.00000 -0.00580 -0.00580 2.06018 R16 4.63225 0.10060 0.00000 0.11551 0.11551 4.74776 A1 2.10911 -0.00605 0.00000 -0.00450 -0.00491 2.10420 A2 2.08342 -0.00954 0.00000 -0.00657 -0.00596 2.07746 A3 1.97328 0.01231 0.00000 0.00677 0.00661 1.97989 A4 2.18632 0.05904 0.00000 0.02712 0.02717 2.21349 A5 2.04840 -0.02965 0.00000 -0.01368 -0.01383 2.03456 A6 2.04840 -0.02965 0.00000 -0.01370 -0.01383 2.03456 A7 1.41023 0.04536 0.00000 0.03932 0.03860 1.44882 A8 2.10911 -0.00605 0.00000 -0.00455 -0.00491 2.10420 A9 2.08342 -0.00954 0.00000 -0.00662 -0.00596 2.07746 A10 1.81164 0.01315 0.00000 0.01026 0.01048 1.82212 A11 1.95392 -0.05461 0.00000 -0.04221 -0.04216 1.91175 A12 1.97328 0.01231 0.00000 0.00671 0.00661 1.97989 A13 1.41023 0.04536 0.00000 0.03932 0.03860 1.44882 A14 1.95392 -0.05461 0.00000 -0.04221 -0.04216 1.91175 A15 1.81164 0.01315 0.00000 0.01026 0.01048 1.82212 A16 2.08342 -0.00954 0.00000 -0.00662 -0.00596 2.07746 A17 2.10911 -0.00605 0.00000 -0.00455 -0.00491 2.10420 A18 1.97328 0.01231 0.00000 0.00671 0.00661 1.97989 A19 2.18632 0.05904 0.00000 0.02712 0.02717 2.21349 A20 2.04840 -0.02965 0.00000 -0.01370 -0.01383 2.03456 A21 2.04840 -0.02965 0.00000 -0.01368 -0.01383 2.03456 A22 2.08342 -0.00954 0.00000 -0.00657 -0.00596 2.07746 A23 2.10911 -0.00605 0.00000 -0.00450 -0.00491 2.10420 A24 1.97328 0.01231 0.00000 0.00677 0.00661 1.97989 A25 1.41023 0.04536 0.00000 0.03909 0.03860 1.44882 A26 1.81164 0.01315 0.00000 0.01018 0.01048 1.82212 A27 1.95392 -0.05461 0.00000 -0.04221 -0.04216 1.91175 A28 1.41023 0.04536 0.00000 0.03909 0.03860 1.44882 A29 1.95392 -0.05461 0.00000 -0.04221 -0.04216 1.91175 A30 1.81164 0.01315 0.00000 0.01018 0.01048 1.82212 D1 -2.63755 -0.02903 0.00000 -0.03628 -0.03624 -2.67379 D2 0.51720 -0.00459 0.00000 -0.01174 -0.01184 0.50537 D3 -0.03227 -0.03234 0.00000 -0.04338 -0.04314 -0.07541 D4 3.12248 -0.00790 0.00000 -0.01884 -0.01873 3.10375 D5 -1.88905 0.07086 0.00000 0.07084 0.07082 -1.81823 D6 2.63755 0.02903 0.00000 0.03595 0.03624 2.67379 D7 0.03227 0.03234 0.00000 0.04339 0.04314 0.07541 D8 1.23938 0.04641 0.00000 0.04630 0.04641 1.28580 D9 -0.51720 0.00459 0.00000 0.01141 0.01184 -0.50537 D10 -3.12248 0.00790 0.00000 0.01885 0.01873 -3.10375 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06056 0.00480 0.00000 0.00610 0.00550 2.06606 D13 -2.08866 -0.00179 0.00000 -0.00231 -0.00276 -2.09142 D14 2.08866 0.00179 0.00000 0.00231 0.00276 2.09142 D15 -2.13396 0.00658 0.00000 0.00842 0.00826 -2.12570 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06056 -0.00480 0.00000 -0.00610 -0.00550 -2.06606 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13396 -0.00658 0.00000 -0.00842 -0.00826 2.12570 D20 1.88905 -0.07086 0.00000 -0.07084 -0.07082 1.81823 D21 -1.23938 -0.04641 0.00000 -0.04630 -0.04641 -1.28580 D22 -0.03227 -0.03234 0.00000 -0.04339 -0.04314 -0.07541 D23 3.12248 -0.00790 0.00000 -0.01885 -0.01873 3.10375 D24 -2.63755 -0.02903 0.00000 -0.03595 -0.03624 -2.67379 D25 0.51720 -0.00459 0.00000 -0.01141 -0.01184 0.50537 D26 0.03227 0.03234 0.00000 0.04338 0.04314 0.07541 D27 2.63755 0.02903 0.00000 0.03628 0.03624 2.67379 D28 -3.12248 0.00790 0.00000 0.01884 0.01873 -3.10375 D29 -0.51720 0.00459 0.00000 0.01174 0.01184 -0.50537 D30 1.88905 -0.07086 0.00000 -0.07095 -0.07082 1.81823 D31 -1.23938 -0.04641 0.00000 -0.04641 -0.04641 -1.28580 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06056 -0.00480 0.00000 -0.00607 -0.00550 -2.06606 D34 2.08866 0.00179 0.00000 0.00233 0.00276 2.09142 D35 -2.08866 -0.00179 0.00000 -0.00233 -0.00276 -2.09142 D36 2.13396 -0.00658 0.00000 -0.00840 -0.00826 2.12570 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06056 0.00480 0.00000 0.00607 0.00550 2.06606 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13396 0.00658 0.00000 0.00840 0.00826 -2.12570 D41 -1.88905 0.07086 0.00000 0.07095 0.07082 -1.81823 D42 1.23938 0.04641 0.00000 0.04641 0.04641 1.28580 Item Value Threshold Converged? Maximum Force 0.100597 0.000450 NO RMS Force 0.036411 0.000300 NO Maximum Displacement 0.250871 0.001800 NO RMS Displacement 0.053865 0.001200 NO Predicted change in Energy=-9.146463D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059362 -0.434524 0.076069 2 6 0 0.070180 0.073150 1.380199 3 6 0 1.261788 0.450849 2.022603 4 6 0 0.939714 -1.727607 3.232062 5 6 0 -0.208051 -1.808762 2.425019 6 6 0 -0.381436 -2.612979 1.285528 7 1 0 -0.984665 -0.295688 -0.483464 8 1 0 -0.839634 0.151126 1.962240 9 1 0 -1.033460 -1.159880 2.690099 10 1 0 0.410117 -3.307573 1.002660 11 1 0 -1.376250 -2.944308 0.987026 12 1 0 0.825677 -0.496800 -0.557855 13 1 0 1.251788 1.203078 2.811646 14 1 0 2.196936 0.422154 1.462510 15 1 0 1.781377 -2.388619 3.023025 16 1 0 0.860203 -1.445541 4.282135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405443 0.000000 3 C 2.513626 1.405443 0.000000 4 C 3.553943 2.725474 2.512408 0.000000 5 C 2.725474 2.170405 2.725474 1.405443 0.000000 6 C 2.512408 2.725474 3.553943 2.513626 1.405443 7 H 1.090201 2.173011 3.447352 4.422528 3.369243 8 H 2.123547 1.082873 2.123547 2.882388 2.110503 9 H 2.882388 2.110503 2.882388 2.123547 1.082873 10 H 3.055061 3.418681 3.986397 2.783343 2.156773 11 H 2.977088 3.369243 4.422528 3.447352 2.173011 12 H 1.090427 2.156773 2.783343 3.986397 3.418681 13 H 3.447352 2.173011 1.090201 2.977088 3.369243 14 H 2.783343 2.156773 1.090427 3.055061 3.418681 15 H 3.986397 3.418681 3.055061 1.090427 2.156773 16 H 4.422528 3.369243 2.977088 1.090201 2.173011 6 7 8 9 10 6 C 0.000000 7 H 2.977088 0.000000 8 H 2.882388 2.490410 0.000000 9 H 2.123547 3.289484 1.511980 0.000000 10 H 1.090427 3.636678 3.800693 3.089328 0.000000 11 H 1.090201 3.054646 3.289484 2.490410 1.822996 12 H 3.055061 1.822996 3.089328 3.800693 3.241657 13 H 4.422528 4.255088 2.490410 3.289484 4.932222 14 H 3.986397 3.797986 3.089328 3.800693 4.161135 15 H 2.783343 4.932222 3.800693 3.089328 2.608966 16 H 3.447352 5.237999 3.289484 2.490410 3.797986 11 12 13 14 15 11 H 0.000000 12 H 3.636678 0.000000 13 H 5.237999 3.797986 0.000000 14 H 4.932222 2.608966 1.822996 0.000000 15 H 3.797986 4.161135 3.636678 3.241657 0.000000 16 H 4.255088 4.932222 3.054646 3.636678 1.822996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256813 1.256204 0.191770 2 6 0 0.000000 1.085202 -0.413579 3 6 0 -1.256813 1.256204 0.191770 4 6 0 -1.256813 -1.256204 0.191770 5 6 0 0.000000 -1.085202 -0.413579 6 6 0 1.256813 -1.256204 0.191770 7 1 0 2.127544 1.527323 -0.405607 8 1 0 0.000000 0.755990 -1.445196 9 1 0 0.000000 -0.755990 -1.445196 10 1 0 1.304483 -1.620829 1.218321 11 1 0 2.127544 -1.527323 -0.405607 12 1 0 1.304483 1.620829 1.218321 13 1 0 -2.127544 1.527323 -0.405607 14 1 0 -1.304483 1.620829 1.218321 15 1 0 -1.304483 -1.620829 1.218321 16 1 0 -2.127544 -1.527323 -0.405607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2955115 3.5619597 2.2353605 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0991004818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895732. SCF Done: E(RHF) = -231.486993932 A.U. after 11 cycles Convg = 0.2893D-08 -V/T = 2.0031 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012541192 0.018039853 0.024157039 2 6 0.024996290 0.083950206 -0.055149840 3 6 -0.020731910 -0.004258227 -0.024866357 4 6 -0.022172961 -0.014005255 -0.019454895 5 6 -0.001294804 -0.093878389 0.043578986 6 6 0.011100141 0.008292825 0.029568501 7 1 0.004373965 -0.013627570 0.013948759 8 1 0.011408250 0.027427574 -0.020218307 9 1 0.002440528 -0.033228611 0.013457458 10 1 -0.004610390 0.011797549 0.000376699 11 1 0.008981318 0.017535801 -0.003352863 12 1 -0.007035052 -0.004602458 0.009481834 13 1 -0.004351675 -0.019475087 0.001092713 14 1 -0.009162615 -0.006028251 0.006347159 15 1 -0.006737954 0.010371755 -0.002757976 16 1 0.000255678 0.011688284 -0.016208909 ------------------------------------------------------------------- Cartesian Forces: Max 0.093878389 RMS 0.025213833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050712167 RMS 0.020139704 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- 0.05101 0.01806 0.01844 0.02025 0.03185 Eigenvalues --- 0.03362 0.04020 0.00688 0.05187 0.05258 Eigenvalues --- 0.05261 0.05367 0.06035 0.07085 0.07336 Eigenvalues --- 0.07738 0.07788 0.07981 0.08386 0.08486 Eigenvalues --- 0.08590 0.10179 0.12270 0.15985 0.15989 Eigenvalues --- 0.16748 0.17647 0.32947 0.34424 0.34435 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34440 0.34598 0.38423 0.40639 0.40719 Eigenvalues --- 0.42040 0.628011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05479 0.00411 0.00305 -0.05479 0.00000 R6 R7 R8 R9 R10 1 0.57925 -0.00411 -0.00305 -0.05479 -0.00305 R11 R12 R13 R14 R15 1 -0.00411 0.05479 0.00000 0.00305 0.00411 R16 A1 A2 A3 A4 1 -0.57925 -0.02910 -0.02310 -0.02802 0.00000 A5 A6 A7 A8 A9 1 -0.00940 0.00940 -0.11239 0.02910 0.02310 A10 A11 A12 A13 A14 1 -0.04184 -0.00018 0.02802 -0.11239 -0.00018 A15 A16 A17 A18 A19 1 -0.04184 0.02310 0.02910 0.02802 0.00000 A20 A21 A22 A23 A24 1 0.00940 -0.00940 -0.02310 -0.02910 -0.02802 A25 A26 A27 A28 A29 1 0.11239 0.04184 0.00018 0.11239 0.00018 A30 D1 D2 D3 D4 1 0.04184 0.16787 0.16769 -0.00553 -0.00571 D5 D6 D7 D8 D9 1 0.05454 0.16787 -0.00553 0.05436 0.16769 D10 D11 D12 D13 D14 1 -0.00571 0.00000 -0.01335 -0.00443 0.00443 D15 D16 D17 D18 D19 1 -0.00891 0.00000 0.01335 0.00000 0.00891 D20 D21 D22 D23 D24 1 -0.05454 -0.05436 0.00553 0.00571 -0.16787 D25 D26 D27 D28 D29 1 -0.16769 0.00553 -0.16787 0.00571 -0.16769 D30 D31 D32 D33 D34 1 0.05454 0.05436 0.00000 -0.01335 -0.00443 D35 D36 D37 D38 D39 1 0.00443 -0.00891 0.00000 0.01335 0.00000 D40 D41 D42 1 0.00891 -0.05454 -0.05436 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05479 0.05479 0.00000 0.05101 2 R2 0.00411 0.00411 0.00000 0.01806 3 R3 0.00305 0.00305 0.00000 0.01844 4 R4 -0.05479 -0.05479 0.00281 0.02025 5 R5 0.00000 0.00000 0.00000 0.03185 6 R6 0.57925 0.57925 -0.01449 0.03362 7 R7 -0.00411 -0.00411 0.00000 0.04020 8 R8 -0.00305 -0.00305 0.00000 0.00688 9 R9 -0.05479 -0.05479 0.01408 0.05187 10 R10 -0.00305 -0.00305 0.00000 0.05258 11 R11 -0.00411 -0.00411 0.00000 0.05261 12 R12 0.05479 0.05479 0.00000 0.05367 13 R13 0.00000 0.00000 0.00000 0.06035 14 R14 0.00305 0.00305 0.00537 0.07085 15 R15 0.00411 0.00411 0.00000 0.07336 16 R16 -0.57925 -0.57925 -0.00376 0.07738 17 A1 -0.02910 -0.02910 0.00000 0.07788 18 A2 -0.02310 -0.02310 0.00000 0.07981 19 A3 -0.02802 -0.02802 0.01095 0.08386 20 A4 0.00000 0.00000 0.00000 0.08486 21 A5 -0.00940 -0.00940 0.00000 0.08590 22 A6 0.00940 0.00940 0.00000 0.10179 23 A7 -0.11239 -0.11239 0.00000 0.12270 24 A8 0.02910 0.02910 0.00000 0.15985 25 A9 0.02310 0.02310 0.00000 0.15989 26 A10 -0.04184 -0.04184 -0.02396 0.16748 27 A11 -0.00018 -0.00018 0.00000 0.17647 28 A12 0.02802 0.02802 0.00489 0.32947 29 A13 -0.11239 -0.11239 -0.01615 0.34424 30 A14 -0.00018 -0.00018 0.00000 0.34435 31 A15 -0.04184 -0.04184 0.00000 0.34437 32 A16 0.02310 0.02310 0.00000 0.34437 33 A17 0.02910 0.02910 -0.00166 0.34440 34 A18 0.02802 0.02802 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00940 0.00940 0.00000 0.34440 37 A21 -0.00940 -0.00940 0.00000 0.34598 38 A22 -0.02310 -0.02310 0.00000 0.38423 39 A23 -0.02910 -0.02910 -0.01938 0.40639 40 A24 -0.02802 -0.02802 0.00000 0.40719 41 A25 0.11239 0.11239 0.00000 0.42040 42 A26 0.04184 0.04184 0.08430 0.62801 43 A27 0.00018 0.00018 0.000001000.00000 44 A28 0.11239 0.11239 0.000001000.00000 45 A29 0.00018 0.00018 0.000001000.00000 46 A30 0.04184 0.04184 0.000001000.00000 47 D1 0.16787 0.16787 0.000001000.00000 48 D2 0.16769 0.16769 0.000001000.00000 49 D3 -0.00553 -0.00553 0.000001000.00000 50 D4 -0.00571 -0.00571 0.000001000.00000 51 D5 0.05454 0.05454 0.000001000.00000 52 D6 0.16787 0.16787 0.000001000.00000 53 D7 -0.00553 -0.00553 0.000001000.00000 54 D8 0.05436 0.05436 0.000001000.00000 55 D9 0.16769 0.16769 0.000001000.00000 56 D10 -0.00571 -0.00571 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01335 -0.01335 0.000001000.00000 59 D13 -0.00443 -0.00443 0.000001000.00000 60 D14 0.00443 0.00443 0.000001000.00000 61 D15 -0.00891 -0.00891 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01335 0.01335 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00891 0.00891 0.000001000.00000 66 D20 -0.05454 -0.05454 0.000001000.00000 67 D21 -0.05436 -0.05436 0.000001000.00000 68 D22 0.00553 0.00553 0.000001000.00000 69 D23 0.00571 0.00571 0.000001000.00000 70 D24 -0.16787 -0.16787 0.000001000.00000 71 D25 -0.16769 -0.16769 0.000001000.00000 72 D26 0.00553 0.00553 0.000001000.00000 73 D27 -0.16787 -0.16787 0.000001000.00000 74 D28 0.00571 0.00571 0.000001000.00000 75 D29 -0.16769 -0.16769 0.000001000.00000 76 D30 0.05454 0.05454 0.000001000.00000 77 D31 0.05436 0.05436 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01335 -0.01335 0.000001000.00000 80 D34 -0.00443 -0.00443 0.000001000.00000 81 D35 0.00443 0.00443 0.000001000.00000 82 D36 -0.00891 -0.00891 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01335 0.01335 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00891 0.00891 0.000001000.00000 87 D41 -0.05454 -0.05454 0.000001000.00000 88 D42 -0.05436 -0.05436 0.000001000.00000 RFO step: Lambda0=5.100971969D-02 Lambda=-2.36080229D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.03792842 RMS(Int)= 0.00115848 Iteration 2 RMS(Cart)= 0.00122518 RMS(Int)= 0.00048349 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00048348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65590 -0.05071 0.00000 -0.03245 -0.03241 2.62350 R2 2.06018 -0.01261 0.00000 -0.01337 -0.01337 2.04681 R3 2.06061 -0.01096 0.00000 -0.01097 -0.01097 2.04964 R4 2.65590 -0.05071 0.00000 -0.03234 -0.03241 2.62350 R5 2.04633 -0.01848 0.00000 0.00022 0.00022 2.04655 R6 4.74776 0.04695 0.00000 -0.00915 -0.00796 4.73981 R7 2.06018 -0.01261 0.00000 -0.01336 -0.01337 2.04681 R8 2.06061 -0.01096 0.00000 -0.01096 -0.01097 2.04964 R9 2.65590 -0.05071 0.00000 -0.03234 -0.03241 2.62350 R10 2.06061 -0.01096 0.00000 -0.01096 -0.01097 2.04964 R11 2.06018 -0.01261 0.00000 -0.01336 -0.01337 2.04681 R12 2.65590 -0.05071 0.00000 -0.03245 -0.03241 2.62350 R13 2.04633 -0.01848 0.00000 0.00022 0.00022 2.04655 R14 2.06061 -0.01096 0.00000 -0.01097 -0.01097 2.04964 R15 2.06018 -0.01261 0.00000 -0.01337 -0.01337 2.04681 R16 4.74776 0.04695 0.00000 -0.00795 -0.00796 4.73981 A1 2.10420 -0.00334 0.00000 0.00170 0.00176 2.10597 A2 2.07746 -0.00352 0.00000 0.00322 0.00328 2.08074 A3 1.97989 0.00799 0.00000 0.01409 0.01319 1.99309 A4 2.21349 0.01962 0.00000 -0.02972 -0.03066 2.18284 A5 2.03456 -0.01007 0.00000 0.01381 0.01327 2.04783 A6 2.03456 -0.01007 0.00000 0.01379 0.01327 2.04783 A7 1.44882 0.02219 0.00000 0.02996 0.03107 1.47989 A8 2.10420 -0.00334 0.00000 0.00164 0.00176 2.10597 A9 2.07746 -0.00352 0.00000 0.00318 0.00328 2.08074 A10 1.82212 0.00429 0.00000 -0.03099 -0.03192 1.79020 A11 1.91175 -0.03001 0.00000 -0.03563 -0.03613 1.87562 A12 1.97989 0.00799 0.00000 0.01403 0.01319 1.99309 A13 1.44882 0.02219 0.00000 0.02996 0.03107 1.47989 A14 1.91175 -0.03001 0.00000 -0.03563 -0.03613 1.87562 A15 1.82212 0.00429 0.00000 -0.03099 -0.03192 1.79020 A16 2.07746 -0.00352 0.00000 0.00318 0.00328 2.08074 A17 2.10420 -0.00334 0.00000 0.00164 0.00176 2.10597 A18 1.97989 0.00799 0.00000 0.01403 0.01319 1.99309 A19 2.21349 0.01962 0.00000 -0.02972 -0.03066 2.18284 A20 2.03456 -0.01007 0.00000 0.01379 0.01327 2.04783 A21 2.03456 -0.01007 0.00000 0.01381 0.01327 2.04783 A22 2.07746 -0.00352 0.00000 0.00322 0.00328 2.08074 A23 2.10420 -0.00334 0.00000 0.00170 0.00176 2.10597 A24 1.97989 0.00799 0.00000 0.01409 0.01319 1.99309 A25 1.44882 0.02219 0.00000 0.02973 0.03107 1.47989 A26 1.82212 0.00429 0.00000 -0.03108 -0.03192 1.79020 A27 1.91175 -0.03001 0.00000 -0.03563 -0.03613 1.87562 A28 1.44882 0.02219 0.00000 0.02973 0.03107 1.47989 A29 1.91175 -0.03001 0.00000 -0.03563 -0.03613 1.87562 A30 1.82212 0.00429 0.00000 -0.03108 -0.03192 1.79020 D1 -2.67379 -0.02244 0.00000 -0.09077 -0.09015 -2.76394 D2 0.50537 -0.00509 0.00000 -0.02072 -0.02067 0.48470 D3 -0.07541 -0.01773 0.00000 -0.04742 -0.04707 -0.12248 D4 3.10375 -0.00039 0.00000 0.02262 0.02241 3.12616 D5 -1.81823 0.04022 0.00000 0.07175 0.07117 -1.74706 D6 2.67379 0.02244 0.00000 0.09042 0.09015 2.76394 D7 0.07541 0.01773 0.00000 0.04743 0.04707 0.12248 D8 1.28580 0.02288 0.00000 0.00171 0.00169 1.28749 D9 -0.50537 0.00509 0.00000 0.02038 0.02067 -0.48470 D10 -3.10375 0.00039 0.00000 -0.02261 -0.02241 -3.12616 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06606 0.00217 0.00000 0.01161 0.01128 2.07735 D13 -2.09142 -0.00158 0.00000 -0.00827 -0.00801 -2.09943 D14 2.09142 0.00158 0.00000 0.00827 0.00801 2.09943 D15 -2.12570 0.00375 0.00000 0.01988 0.01930 -2.10641 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06606 -0.00217 0.00000 -0.01161 -0.01128 -2.07735 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12570 -0.00375 0.00000 -0.01988 -0.01930 2.10641 D20 1.81823 -0.04022 0.00000 -0.07175 -0.07117 1.74706 D21 -1.28580 -0.02288 0.00000 -0.00171 -0.00169 -1.28749 D22 -0.07541 -0.01773 0.00000 -0.04743 -0.04707 -0.12248 D23 3.10375 -0.00039 0.00000 0.02261 0.02241 3.12616 D24 -2.67379 -0.02244 0.00000 -0.09042 -0.09015 -2.76394 D25 0.50537 -0.00509 0.00000 -0.02038 -0.02067 0.48470 D26 0.07541 0.01773 0.00000 0.04742 0.04707 0.12248 D27 2.67379 0.02244 0.00000 0.09077 0.09015 2.76394 D28 -3.10375 0.00039 0.00000 -0.02262 -0.02241 -3.12616 D29 -0.50537 0.00509 0.00000 0.02072 0.02067 -0.48470 D30 1.81823 -0.04022 0.00000 -0.07187 -0.07117 1.74706 D31 -1.28580 -0.02288 0.00000 -0.00182 -0.00169 -1.28749 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06606 -0.00217 0.00000 -0.01158 -0.01128 -2.07735 D34 2.09142 0.00158 0.00000 0.00828 0.00801 2.09943 D35 -2.09142 -0.00158 0.00000 -0.00828 -0.00801 -2.09943 D36 2.12570 -0.00375 0.00000 -0.01986 -0.01930 2.10641 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06606 0.00217 0.00000 0.01158 0.01128 2.07735 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12570 0.00375 0.00000 0.01986 0.01930 -2.10641 D41 -1.81823 0.04022 0.00000 0.07187 0.07117 -1.74706 D42 1.28580 0.02288 0.00000 0.00182 0.00169 1.28749 Item Value Threshold Converged? Maximum Force 0.050712 0.000450 NO RMS Force 0.020140 0.000300 NO Maximum Displacement 0.116686 0.001800 NO RMS Displacement 0.038448 0.001200 NO Predicted change in Energy=-3.013639D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048302 -0.426782 0.097330 2 6 0 0.054985 0.118990 1.369661 3 6 0 1.246563 0.440976 2.005138 4 6 0 0.925028 -1.733830 3.212570 5 6 0 -0.234238 -1.837269 2.455759 6 6 0 -0.369837 -2.601587 1.304763 7 1 0 -0.966026 -0.334476 -0.470490 8 1 0 -0.857089 0.212873 1.946001 9 1 0 -1.066072 -1.200656 2.730780 10 1 0 0.438891 -3.260929 1.008732 11 1 0 -1.348000 -2.918085 0.963906 12 1 0 0.843884 -0.521621 -0.512107 13 1 0 1.263930 1.159937 2.815046 14 1 0 2.177034 0.371794 1.452108 15 1 0 1.772040 -2.367514 2.972947 16 1 0 0.881956 -1.423673 4.249443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388294 0.000000 3 C 2.463617 1.388294 0.000000 4 C 3.515745 2.754311 2.508198 0.000000 5 C 2.754311 2.256149 2.754311 1.388294 0.000000 6 C 2.508198 2.754311 3.515745 2.463617 1.388294 7 H 1.083124 2.152732 3.409634 4.370264 3.369990 8 H 2.116808 1.082987 2.116808 2.927421 2.202471 9 H 2.927421 2.202471 2.927421 2.116808 1.082987 10 H 3.016687 3.420747 3.917813 2.724934 2.138644 11 H 2.940538 3.369990 4.370264 3.409634 2.152732 12 H 1.084622 2.138644 2.724934 3.917813 3.420747 13 H 3.409634 2.152732 1.083124 2.940538 3.369990 14 H 2.724934 2.138644 1.084622 3.016687 3.420747 15 H 3.917813 3.420747 3.016687 1.084622 2.138644 16 H 4.370264 3.369990 2.940538 1.083124 2.152732 6 7 8 9 10 6 C 0.000000 7 H 2.940538 0.000000 8 H 2.927421 2.480099 0.000000 9 H 2.116808 3.317892 1.630220 0.000000 10 H 1.084622 3.567354 3.824309 3.078163 0.000000 11 H 1.083124 2.979671 3.317892 2.480099 1.820035 12 H 3.016687 1.820035 3.078163 3.824309 3.159237 13 H 4.370264 4.242726 2.480099 3.317892 4.846392 14 H 3.917813 3.751536 3.078163 3.824309 4.051469 15 H 2.724934 4.846392 3.824309 3.078163 2.536458 16 H 3.409634 5.184511 3.317892 2.480099 3.751536 11 12 13 14 15 11 H 0.000000 12 H 3.567354 0.000000 13 H 5.184511 3.751536 0.000000 14 H 4.846392 2.536458 1.820035 0.000000 15 H 3.751536 4.051469 3.567354 3.159237 0.000000 16 H 4.242726 4.846392 2.979671 3.567354 1.820035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231808 1.254099 0.195905 2 6 0 0.000000 1.128074 -0.431891 3 6 0 -1.231808 1.254099 0.195905 4 6 0 -1.231808 -1.254099 0.195905 5 6 0 0.000000 -1.128074 -0.431891 6 6 0 1.231808 -1.254099 0.195905 7 1 0 2.121363 1.489835 -0.375304 8 1 0 0.000000 0.815110 -1.468672 9 1 0 0.000000 -0.815110 -1.468672 10 1 0 1.268229 -1.579619 1.229885 11 1 0 2.121363 -1.489835 -0.375304 12 1 0 1.268229 1.579619 1.229885 13 1 0 -2.121363 1.489835 -0.375304 14 1 0 -1.268229 1.579619 1.229885 15 1 0 -1.268229 -1.579619 1.229885 16 1 0 -2.121363 -1.489835 -0.375304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4027191 3.5166725 2.2577855 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.0299600434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895732. SCF Done: E(RHF) = -231.518840537 A.U. after 10 cycles Convg = 0.6137D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005206871 0.008457650 0.014963325 2 6 0.018331576 0.061422355 -0.040379678 3 6 -0.012982114 -0.003731758 -0.011835672 4 6 -0.013186627 -0.005115054 -0.011067679 5 6 -0.000909375 -0.068720244 0.031874315 6 6 0.005002357 0.007074353 0.015731318 7 1 0.001767851 -0.011164687 0.009981195 8 1 0.009464120 0.021169746 -0.016052444 9 1 0.002465623 -0.026166930 0.010228450 10 1 -0.002939637 0.008294887 -0.000222998 11 1 0.005423652 0.013562548 -0.003747142 12 1 -0.004714559 -0.003710393 0.006442225 13 1 -0.003200085 -0.014493965 0.002661617 14 1 -0.005980145 -0.004558530 0.004577556 15 1 -0.004205223 0.007446751 -0.002087667 16 1 0.000455716 0.010233269 -0.011066720 ------------------------------------------------------------------- Cartesian Forces: Max 0.068720244 RMS 0.018015688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031867617 RMS 0.014339853 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.05064 0.01107 0.01815 0.01882 0.02307 Eigenvalues --- 0.03264 0.04122 0.05061 0.00660 0.05441 Eigenvalues --- 0.05464 0.05591 0.06049 0.07363 0.07488 Eigenvalues --- 0.07758 0.07904 0.07910 0.08137 0.08337 Eigenvalues --- 0.08444 0.10200 0.12226 0.15577 0.15904 Eigenvalues --- 0.15909 0.17499 0.32837 0.34433 0.34435 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34483 0.34598 0.38509 0.40270 0.40626 Eigenvalues --- 0.42099 0.600151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05456 0.00411 0.00305 -0.05456 0.00000 R6 R7 R8 R9 R10 1 0.57764 -0.00411 -0.00305 -0.05456 -0.00305 R11 R12 R13 R14 R15 1 -0.00411 0.05456 0.00000 0.00305 0.00411 R16 A1 A2 A3 A4 1 -0.57764 -0.02747 -0.02081 -0.02588 0.00000 A5 A6 A7 A8 A9 1 -0.00935 0.00935 -0.11244 0.02747 0.02081 A10 A11 A12 A13 A14 1 -0.03998 -0.00149 0.02588 -0.11244 -0.00149 A15 A16 A17 A18 A19 1 -0.03998 0.02081 0.02747 0.02588 0.00000 A20 A21 A22 A23 A24 1 0.00935 -0.00935 -0.02081 -0.02747 -0.02588 A25 A26 A27 A28 A29 1 0.11244 0.03998 0.00149 0.11244 0.00149 A30 D1 D2 D3 D4 1 0.03998 0.16921 0.16869 -0.00521 -0.00573 D5 D6 D7 D8 D9 1 0.05754 0.16921 -0.00521 0.05702 0.16869 D10 D11 D12 D13 D14 1 -0.00573 0.00000 -0.01301 -0.00411 0.00411 D15 D16 D17 D18 D19 1 -0.00890 0.00000 0.01301 0.00000 0.00890 D20 D21 D22 D23 D24 1 -0.05754 -0.05702 0.00521 0.00573 -0.16921 D25 D26 D27 D28 D29 1 -0.16869 0.00521 -0.16921 0.00573 -0.16869 D30 D31 D32 D33 D34 1 0.05754 0.05702 0.00000 -0.01301 -0.00411 D35 D36 D37 D38 D39 1 0.00411 -0.00890 0.00000 0.01301 0.00000 D40 D41 D42 1 0.00890 -0.05754 -0.05702 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05456 0.05456 0.00000 0.05064 2 R2 0.00411 0.00411 -0.02165 0.01107 3 R3 0.00305 0.00305 0.00000 0.01815 4 R4 -0.05456 -0.05456 0.00000 0.01882 5 R5 0.00000 0.00000 0.00861 0.02307 6 R6 0.57764 0.57764 0.00000 0.03264 7 R7 -0.00411 -0.00411 0.00000 0.04122 8 R8 -0.00305 -0.00305 0.01023 0.05061 9 R9 -0.05456 -0.05456 0.00000 0.00660 10 R10 -0.00305 -0.00305 0.00000 0.05441 11 R11 -0.00411 -0.00411 0.00000 0.05464 12 R12 0.05456 0.05456 0.00000 0.05591 13 R13 0.00000 0.00000 0.00000 0.06049 14 R14 0.00305 0.00305 0.00000 0.07363 15 R15 0.00411 0.00411 0.00267 0.07488 16 R16 -0.57764 -0.57764 -0.00646 0.07758 17 A1 -0.02747 -0.02747 0.00000 0.07904 18 A2 -0.02081 -0.02081 0.00000 0.07910 19 A3 -0.02588 -0.02588 0.00555 0.08137 20 A4 0.00000 0.00000 0.00000 0.08337 21 A5 -0.00935 -0.00935 0.00000 0.08444 22 A6 0.00935 0.00935 0.00000 0.10200 23 A7 -0.11244 -0.11244 0.00000 0.12226 24 A8 0.02747 0.02747 -0.01817 0.15577 25 A9 0.02081 0.02081 0.00000 0.15904 26 A10 -0.03998 -0.03998 0.00000 0.15909 27 A11 -0.00149 -0.00149 0.00000 0.17499 28 A12 0.02588 0.02588 0.00426 0.32837 29 A13 -0.11244 -0.11244 -0.00331 0.34433 30 A14 -0.00149 -0.00149 0.00000 0.34435 31 A15 -0.03998 -0.03998 0.00000 0.34437 32 A16 0.02081 0.02081 0.00000 0.34437 33 A17 0.02747 0.02747 0.00000 0.34440 34 A18 0.02588 0.02588 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00935 0.00935 -0.00935 0.34483 37 A21 -0.00935 -0.00935 0.00000 0.34598 38 A22 -0.02081 -0.02081 0.00000 0.38509 39 A23 -0.02747 -0.02747 -0.00460 0.40270 40 A24 -0.02588 -0.02588 0.00000 0.40626 41 A25 0.11244 0.11244 0.00000 0.42099 42 A26 0.03998 0.03998 0.05770 0.60015 43 A27 0.00149 0.00149 0.000001000.00000 44 A28 0.11244 0.11244 0.000001000.00000 45 A29 0.00149 0.00149 0.000001000.00000 46 A30 0.03998 0.03998 0.000001000.00000 47 D1 0.16921 0.16921 0.000001000.00000 48 D2 0.16869 0.16869 0.000001000.00000 49 D3 -0.00521 -0.00521 0.000001000.00000 50 D4 -0.00573 -0.00573 0.000001000.00000 51 D5 0.05754 0.05754 0.000001000.00000 52 D6 0.16921 0.16921 0.000001000.00000 53 D7 -0.00521 -0.00521 0.000001000.00000 54 D8 0.05702 0.05702 0.000001000.00000 55 D9 0.16869 0.16869 0.000001000.00000 56 D10 -0.00573 -0.00573 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01301 -0.01301 0.000001000.00000 59 D13 -0.00411 -0.00411 0.000001000.00000 60 D14 0.00411 0.00411 0.000001000.00000 61 D15 -0.00890 -0.00890 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01301 0.01301 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00890 0.00890 0.000001000.00000 66 D20 -0.05754 -0.05754 0.000001000.00000 67 D21 -0.05702 -0.05702 0.000001000.00000 68 D22 0.00521 0.00521 0.000001000.00000 69 D23 0.00573 0.00573 0.000001000.00000 70 D24 -0.16921 -0.16921 0.000001000.00000 71 D25 -0.16869 -0.16869 0.000001000.00000 72 D26 0.00521 0.00521 0.000001000.00000 73 D27 -0.16921 -0.16921 0.000001000.00000 74 D28 0.00573 0.00573 0.000001000.00000 75 D29 -0.16869 -0.16869 0.000001000.00000 76 D30 0.05754 0.05754 0.000001000.00000 77 D31 0.05702 0.05702 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01301 -0.01301 0.000001000.00000 80 D34 -0.00411 -0.00411 0.000001000.00000 81 D35 0.00411 0.00411 0.000001000.00000 82 D36 -0.00890 -0.00890 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01301 0.01301 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00890 0.00890 0.000001000.00000 87 D41 -0.05754 -0.05754 0.000001000.00000 88 D42 -0.05702 -0.05702 0.000001000.00000 RFO step: Lambda0=5.064148227D-02 Lambda=-2.44541805D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.04212758 RMS(Int)= 0.00133349 Iteration 2 RMS(Cart)= 0.00147652 RMS(Int)= 0.00045795 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00045794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62350 -0.02921 0.00000 -0.00125 -0.00127 2.62222 R2 2.04681 -0.00768 0.00000 -0.00409 -0.00409 2.04272 R3 2.04964 -0.00717 0.00000 -0.00470 -0.00470 2.04493 R4 2.62350 -0.02921 0.00000 -0.00130 -0.00127 2.62222 R5 2.04655 -0.01468 0.00000 -0.00344 -0.00344 2.04310 R6 4.73981 0.03079 0.00000 -0.06650 -0.06703 4.67278 R7 2.04681 -0.00768 0.00000 -0.00410 -0.00409 2.04272 R8 2.04964 -0.00717 0.00000 -0.00471 -0.00470 2.04493 R9 2.62350 -0.02921 0.00000 -0.00130 -0.00127 2.62222 R10 2.04964 -0.00717 0.00000 -0.00471 -0.00470 2.04493 R11 2.04681 -0.00768 0.00000 -0.00410 -0.00409 2.04272 R12 2.62350 -0.02921 0.00000 -0.00125 -0.00127 2.62222 R13 2.04655 -0.01468 0.00000 -0.00344 -0.00344 2.04310 R14 2.04964 -0.00717 0.00000 -0.00470 -0.00470 2.04493 R15 2.04681 -0.00768 0.00000 -0.00409 -0.00409 2.04272 R16 4.73981 0.03079 0.00000 -0.06703 -0.06703 4.67278 A1 2.10597 -0.00196 0.00000 0.00601 0.00606 2.11203 A2 2.08074 -0.00237 0.00000 0.00012 0.00031 2.08105 A3 1.99309 0.00565 0.00000 0.00832 0.00749 2.00057 A4 2.18284 0.01324 0.00000 -0.02704 -0.02757 2.15526 A5 2.04783 -0.00721 0.00000 0.01118 0.01084 2.05867 A6 2.04783 -0.00721 0.00000 0.01118 0.01084 2.05867 A7 1.47989 0.01764 0.00000 0.03419 0.03558 1.51547 A8 2.10597 -0.00196 0.00000 0.00603 0.00606 2.11203 A9 2.08074 -0.00237 0.00000 0.00014 0.00031 2.08105 A10 1.79020 0.00267 0.00000 -0.02476 -0.02564 1.76456 A11 1.87562 -0.02402 0.00000 -0.03963 -0.04008 1.83553 A12 1.99309 0.00565 0.00000 0.00834 0.00749 2.00057 A13 1.47989 0.01764 0.00000 0.03419 0.03558 1.51547 A14 1.87562 -0.02402 0.00000 -0.03963 -0.04008 1.83553 A15 1.79020 0.00267 0.00000 -0.02476 -0.02564 1.76456 A16 2.08074 -0.00237 0.00000 0.00014 0.00031 2.08105 A17 2.10597 -0.00196 0.00000 0.00603 0.00606 2.11203 A18 1.99309 0.00565 0.00000 0.00834 0.00749 2.00057 A19 2.18284 0.01324 0.00000 -0.02704 -0.02757 2.15526 A20 2.04783 -0.00721 0.00000 0.01118 0.01084 2.05867 A21 2.04783 -0.00721 0.00000 0.01118 0.01084 2.05867 A22 2.08074 -0.00237 0.00000 0.00012 0.00031 2.08105 A23 2.10597 -0.00196 0.00000 0.00601 0.00606 2.11203 A24 1.99309 0.00565 0.00000 0.00832 0.00749 2.00057 A25 1.47989 0.01764 0.00000 0.03430 0.03558 1.51547 A26 1.79020 0.00267 0.00000 -0.02473 -0.02564 1.76456 A27 1.87562 -0.02402 0.00000 -0.03963 -0.04008 1.83553 A28 1.47989 0.01764 0.00000 0.03430 0.03558 1.51547 A29 1.87562 -0.02402 0.00000 -0.03963 -0.04008 1.83553 A30 1.79020 0.00267 0.00000 -0.02473 -0.02564 1.76456 D1 -2.76394 -0.01847 0.00000 -0.08180 -0.08152 -2.84546 D2 0.48470 -0.00446 0.00000 -0.02945 -0.02935 0.45535 D3 -0.12248 -0.01393 0.00000 -0.04694 -0.04699 -0.16946 D4 3.12616 0.00008 0.00000 0.00541 0.00518 3.13134 D5 -1.74706 0.03187 0.00000 0.07338 0.07305 -1.67402 D6 2.76394 0.01847 0.00000 0.08196 0.08152 2.84546 D7 0.12248 0.01393 0.00000 0.04693 0.04699 0.16946 D8 1.28749 0.01786 0.00000 0.02103 0.02088 1.30836 D9 -0.48470 0.00446 0.00000 0.02961 0.02935 -0.45535 D10 -3.12616 -0.00008 0.00000 -0.00542 -0.00518 -3.13134 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07735 0.00127 0.00000 0.00793 0.00760 2.08494 D13 -2.09943 -0.00167 0.00000 -0.01258 -0.01232 -2.11175 D14 2.09943 0.00167 0.00000 0.01258 0.01232 2.11175 D15 -2.10641 0.00295 0.00000 0.02051 0.01992 -2.08649 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07735 -0.00127 0.00000 -0.00793 -0.00760 -2.08494 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10641 -0.00295 0.00000 -0.02051 -0.01992 2.08649 D20 1.74706 -0.03187 0.00000 -0.07338 -0.07305 1.67402 D21 -1.28749 -0.01786 0.00000 -0.02103 -0.02088 -1.30836 D22 -0.12248 -0.01393 0.00000 -0.04693 -0.04699 -0.16946 D23 3.12616 0.00008 0.00000 0.00542 0.00518 3.13134 D24 -2.76394 -0.01847 0.00000 -0.08196 -0.08152 -2.84546 D25 0.48470 -0.00446 0.00000 -0.02961 -0.02935 0.45535 D26 0.12248 0.01393 0.00000 0.04694 0.04699 0.16946 D27 2.76394 0.01847 0.00000 0.08180 0.08152 2.84546 D28 -3.12616 -0.00008 0.00000 -0.00541 -0.00518 -3.13134 D29 -0.48470 0.00446 0.00000 0.02945 0.02935 -0.45535 D30 1.74706 -0.03187 0.00000 -0.07333 -0.07305 1.67402 D31 -1.28749 -0.01786 0.00000 -0.02098 -0.02088 -1.30836 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07735 -0.00127 0.00000 -0.00794 -0.00760 -2.08494 D34 2.09943 0.00167 0.00000 0.01258 0.01232 2.11175 D35 -2.09943 -0.00167 0.00000 -0.01258 -0.01232 -2.11175 D36 2.10641 -0.00295 0.00000 -0.02052 -0.01992 2.08649 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07735 0.00127 0.00000 0.00794 0.00760 2.08494 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10641 0.00295 0.00000 0.02052 0.01992 -2.08649 D41 -1.74706 0.03187 0.00000 0.07333 0.07305 -1.67402 D42 1.28749 0.01786 0.00000 0.02098 0.02088 1.30836 Item Value Threshold Converged? Maximum Force 0.031868 0.000450 NO RMS Force 0.014340 0.000300 NO Maximum Displacement 0.136694 0.001800 NO RMS Displacement 0.042567 0.001200 NO Predicted change in Energy=-2.052575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047123 -0.438147 0.114015 2 6 0 0.036758 0.155689 1.365341 3 6 0 1.237716 0.422893 2.007051 4 6 0 0.920729 -1.721158 3.197408 5 6 0 -0.260558 -1.855307 2.481827 6 6 0 -0.364110 -2.582197 1.304373 7 1 0 -0.957061 -0.386243 -0.467183 8 1 0 -0.877834 0.285209 1.927180 9 1 0 -1.104539 -1.248188 2.778508 10 1 0 0.464646 -3.204316 0.992697 11 1 0 -1.327413 -2.891244 0.923571 12 1 0 0.854229 -0.569245 -0.470271 13 1 0 1.284417 1.115890 2.835329 14 1 0 2.165240 0.309334 1.461326 15 1 0 1.775658 -2.325738 2.924294 16 1 0 0.914064 -1.389111 4.226083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387621 0.000000 3 C 2.444541 1.387621 0.000000 4 C 3.477092 2.767748 2.472728 0.000000 5 C 2.767748 2.319276 2.767748 1.387621 0.000000 6 C 2.472728 2.767748 3.477092 2.444541 1.387621 7 H 1.080959 2.153951 3.404934 4.328662 3.367480 8 H 2.121530 1.081165 2.121530 2.978895 2.295750 9 H 2.978895 2.295750 2.978895 2.121530 1.081165 10 H 2.947149 3.407578 3.844892 2.696020 2.136178 11 H 2.883091 3.367480 4.328662 3.404934 2.153951 12 H 1.082133 2.136178 2.696020 3.844892 3.407578 13 H 3.404934 2.153951 1.080959 2.883091 3.367480 14 H 2.696020 2.136178 1.082133 2.947149 3.407578 15 H 3.844892 3.407578 2.947149 1.082133 2.136178 16 H 4.328662 3.367480 2.883091 1.080959 2.153951 6 7 8 9 10 6 C 0.000000 7 H 2.883091 0.000000 8 H 2.978895 2.487990 0.000000 9 H 2.121530 3.361429 1.768462 0.000000 10 H 1.082133 3.477648 3.853868 3.078620 0.000000 11 H 1.080959 2.889011 3.361429 2.487990 1.820513 12 H 2.947149 1.820513 3.078620 3.853868 3.039021 13 H 4.328662 4.264647 2.487990 3.361429 4.767756 14 H 3.844892 3.735202 3.078620 3.853868 3.931586 15 H 2.696020 4.767756 3.853868 3.078620 2.494337 16 H 3.404934 5.151077 3.361429 2.487990 3.735202 11 12 13 14 15 11 H 0.000000 12 H 3.477648 0.000000 13 H 5.151077 3.735202 0.000000 14 H 4.767756 2.494337 1.820513 0.000000 15 H 3.735202 3.931586 3.477648 3.039021 0.000000 16 H 4.264647 4.767756 2.889011 3.477648 1.820513 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222271 1.236364 -0.200612 2 6 0 0.000000 1.159638 0.451813 3 6 0 1.222271 1.236364 -0.200612 4 6 0 1.222271 -1.236364 -0.200612 5 6 0 0.000000 -1.159638 0.451813 6 6 0 -1.222271 -1.236364 -0.200612 7 1 0 -2.132323 1.444506 0.344322 8 1 0 0.000000 0.884231 1.497312 9 1 0 0.000000 -0.884231 1.497312 10 1 0 -1.247169 -1.519511 -1.244748 11 1 0 -2.132323 -1.444506 0.344322 12 1 0 -1.247169 1.519511 -1.244748 13 1 0 2.132323 1.444506 0.344322 14 1 0 1.247169 1.519511 -1.244748 15 1 0 1.247169 -1.519511 -1.244748 16 1 0 2.132323 -1.444506 0.344322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4184627 3.5338213 2.2841806 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3803855786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895732. SCF Done: E(RHF) = -231.539093609 A.U. after 12 cycles Convg = 0.2600D-08 -V/T = 2.0024 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000799162 0.005401115 0.015439300 2 6 0.022205736 0.047277343 -0.036575346 3 6 -0.014210310 -0.004657532 -0.006675117 4 6 -0.013531717 -0.000067646 -0.009223380 5 6 0.006451540 -0.059281429 0.022585120 6 6 0.001477754 0.009991001 0.012891037 7 1 0.001397195 -0.008493710 0.008656708 8 1 0.007340829 0.015454205 -0.012011637 9 1 0.002181455 -0.019442941 0.007362943 10 1 -0.002492986 0.006587573 -0.000060556 11 1 0.004307928 0.011194005 -0.002273733 12 1 -0.003882991 -0.002814186 0.005159216 13 1 -0.003276731 -0.011625957 0.001770312 14 1 -0.004895435 -0.003492679 0.003667517 15 1 -0.003505430 0.005909081 -0.001552254 16 1 -0.000365998 0.008061758 -0.009160129 ------------------------------------------------------------------- Cartesian Forces: Max 0.059281429 RMS 0.015050831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026346918 RMS 0.011637585 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.05019 0.01411 0.01807 0.01916 0.02204 Eigenvalues --- 0.03368 0.04229 0.00647 0.05537 0.05590 Eigenvalues --- 0.05671 0.05722 0.06144 0.07410 0.07593 Eigenvalues --- 0.07812 0.07866 0.08043 0.08155 0.08268 Eigenvalues --- 0.08286 0.10090 0.12382 0.15682 0.15777 Eigenvalues --- 0.15793 0.17470 0.32825 0.34435 0.34435 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34477 0.34598 0.38514 0.40352 0.40529 Eigenvalues --- 0.42151 0.598831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.05448 0.00412 0.00305 -0.05448 0.00000 R6 R7 R8 R9 R10 1 0.57701 -0.00412 -0.00305 -0.05448 -0.00305 R11 R12 R13 R14 R15 1 -0.00412 0.05448 0.00000 0.00305 0.00412 R16 A1 A2 A3 A4 1 -0.57701 -0.02663 -0.01837 -0.02397 0.00000 A5 A6 A7 A8 A9 1 -0.00946 0.00946 -0.11134 0.02663 0.01837 A10 A11 A12 A13 A14 1 -0.03874 -0.00279 0.02397 -0.11134 -0.00279 A15 A16 A17 A18 A19 1 -0.03874 0.01837 0.02663 0.02397 0.00000 A20 A21 A22 A23 A24 1 0.00946 -0.00946 -0.01837 -0.02663 -0.02397 A25 A26 A27 A28 A29 1 0.11134 0.03874 0.00279 0.11134 0.00279 A30 D1 D2 D3 D4 1 0.03874 0.17015 0.16934 -0.00485 -0.00566 D5 D6 D7 D8 D9 1 0.05952 0.17015 -0.00485 0.05872 0.16934 D10 D11 D12 D13 D14 1 -0.00566 0.00000 -0.01233 -0.00333 0.00333 D15 D16 D17 D18 D19 1 -0.00900 0.00000 0.01233 0.00000 0.00900 D20 D21 D22 D23 D24 1 -0.05952 -0.05872 0.00485 0.00566 -0.17015 D25 D26 D27 D28 D29 1 -0.16934 0.00485 -0.17015 0.00566 -0.16934 D30 D31 D32 D33 D34 1 0.05952 0.05872 0.00000 -0.01233 -0.00333 D35 D36 D37 D38 D39 1 0.00333 -0.00900 0.00000 0.01233 0.00000 D40 D41 D42 1 0.00900 -0.05952 -0.05872 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05448 0.05448 0.00000 0.05019 2 R2 0.00412 0.00412 -0.01965 0.01411 3 R3 0.00305 0.00305 0.00000 0.01807 4 R4 -0.05448 -0.05448 0.00000 0.01916 5 R5 0.00000 0.00000 0.00057 0.02204 6 R6 0.57701 0.57701 0.00000 0.03368 7 R7 -0.00412 -0.00412 0.00000 0.04229 8 R8 -0.00305 -0.00305 0.00000 0.00647 9 R9 -0.05448 -0.05448 0.01026 0.05537 10 R10 -0.00305 -0.00305 0.00000 0.05590 11 R11 -0.00412 -0.00412 0.00000 0.05671 12 R12 0.05448 0.05448 0.00000 0.05722 13 R13 0.00000 0.00000 0.00000 0.06144 14 R14 0.00305 0.00305 0.00000 0.07410 15 R15 0.00412 0.00412 0.00208 0.07593 16 R16 -0.57701 -0.57701 0.00000 0.07812 17 A1 -0.02663 -0.02663 0.00709 0.07866 18 A2 -0.01837 -0.01837 0.00000 0.08043 19 A3 -0.02397 -0.02397 0.00000 0.08155 20 A4 0.00000 0.00000 0.00000 0.08268 21 A5 -0.00946 -0.00946 0.00194 0.08286 22 A6 0.00946 0.00946 0.00000 0.10090 23 A7 -0.11134 -0.11134 0.00000 0.12382 24 A8 0.02663 0.02663 -0.01517 0.15682 25 A9 0.01837 0.01837 0.00000 0.15777 26 A10 -0.03874 -0.03874 0.00000 0.15793 27 A11 -0.00279 -0.00279 0.00000 0.17470 28 A12 0.02397 0.02397 0.00347 0.32825 29 A13 -0.11134 -0.11134 0.00000 0.34435 30 A14 -0.00279 -0.00279 -0.00235 0.34435 31 A15 -0.03874 -0.03874 0.00000 0.34437 32 A16 0.01837 0.01837 0.00000 0.34437 33 A17 0.02663 0.02663 0.00000 0.34440 34 A18 0.02397 0.02397 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00946 0.00946 -0.00762 0.34477 37 A21 -0.00946 -0.00946 0.00000 0.34598 38 A22 -0.01837 -0.01837 0.00000 0.38514 39 A23 -0.02663 -0.02663 -0.00505 0.40352 40 A24 -0.02397 -0.02397 0.00000 0.40529 41 A25 0.11134 0.11134 0.00000 0.42151 42 A26 0.03874 0.03874 0.04581 0.59883 43 A27 0.00279 0.00279 0.000001000.00000 44 A28 0.11134 0.11134 0.000001000.00000 45 A29 0.00279 0.00279 0.000001000.00000 46 A30 0.03874 0.03874 0.000001000.00000 47 D1 0.17015 0.17015 0.000001000.00000 48 D2 0.16934 0.16934 0.000001000.00000 49 D3 -0.00485 -0.00485 0.000001000.00000 50 D4 -0.00566 -0.00566 0.000001000.00000 51 D5 0.05952 0.05952 0.000001000.00000 52 D6 0.17015 0.17015 0.000001000.00000 53 D7 -0.00485 -0.00485 0.000001000.00000 54 D8 0.05872 0.05872 0.000001000.00000 55 D9 0.16934 0.16934 0.000001000.00000 56 D10 -0.00566 -0.00566 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01233 -0.01233 0.000001000.00000 59 D13 -0.00333 -0.00333 0.000001000.00000 60 D14 0.00333 0.00333 0.000001000.00000 61 D15 -0.00900 -0.00900 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01233 0.01233 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00900 0.00900 0.000001000.00000 66 D20 -0.05952 -0.05952 0.000001000.00000 67 D21 -0.05872 -0.05872 0.000001000.00000 68 D22 0.00485 0.00485 0.000001000.00000 69 D23 0.00566 0.00566 0.000001000.00000 70 D24 -0.17015 -0.17015 0.000001000.00000 71 D25 -0.16934 -0.16934 0.000001000.00000 72 D26 0.00485 0.00485 0.000001000.00000 73 D27 -0.17015 -0.17015 0.000001000.00000 74 D28 0.00566 0.00566 0.000001000.00000 75 D29 -0.16934 -0.16934 0.000001000.00000 76 D30 0.05952 0.05952 0.000001000.00000 77 D31 0.05872 0.05872 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01233 -0.01233 0.000001000.00000 80 D34 -0.00333 -0.00333 0.000001000.00000 81 D35 0.00333 0.00333 0.000001000.00000 82 D36 -0.00900 -0.00900 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01233 0.01233 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00900 0.00900 0.000001000.00000 87 D41 -0.05952 -0.05952 0.000001000.00000 88 D42 -0.05872 -0.05872 0.000001000.00000 RFO step: Lambda0=5.018692790D-02 Lambda=-1.87535124D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.04189380 RMS(Int)= 0.00122221 Iteration 2 RMS(Cart)= 0.00143018 RMS(Int)= 0.00040804 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00040803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62222 -0.02493 0.00000 -0.00626 -0.00622 2.61601 R2 2.04272 -0.00624 0.00000 -0.00403 -0.00403 2.03868 R3 2.04493 -0.00568 0.00000 -0.00414 -0.00414 2.04080 R4 2.62222 -0.02493 0.00000 -0.00613 -0.00622 2.61601 R5 2.04310 -0.01060 0.00000 -0.00086 -0.00086 2.04224 R6 4.67278 0.02136 0.00000 -0.08974 -0.08836 4.58442 R7 2.04272 -0.00624 0.00000 -0.00402 -0.00403 2.03868 R8 2.04493 -0.00568 0.00000 -0.00413 -0.00414 2.04080 R9 2.62222 -0.02493 0.00000 -0.00613 -0.00622 2.61601 R10 2.04493 -0.00568 0.00000 -0.00413 -0.00414 2.04080 R11 2.04272 -0.00624 0.00000 -0.00402 -0.00403 2.03868 R12 2.62222 -0.02493 0.00000 -0.00626 -0.00622 2.61601 R13 2.04310 -0.01060 0.00000 -0.00086 -0.00086 2.04224 R14 2.04493 -0.00568 0.00000 -0.00414 -0.00414 2.04080 R15 2.04272 -0.00624 0.00000 -0.00403 -0.00403 2.03868 R16 4.67278 0.02136 0.00000 -0.08836 -0.08836 4.58442 A1 2.11203 -0.00172 0.00000 0.00160 0.00162 2.11365 A2 2.08105 -0.00157 0.00000 -0.00162 -0.00131 2.07974 A3 2.00057 0.00431 0.00000 0.00811 0.00753 2.00810 A4 2.15526 0.01005 0.00000 -0.02332 -0.02394 2.13132 A5 2.05867 -0.00580 0.00000 0.00734 0.00677 2.06544 A6 2.05867 -0.00580 0.00000 0.00732 0.00677 2.06544 A7 1.51547 0.01471 0.00000 0.03920 0.04004 1.55552 A8 2.11203 -0.00172 0.00000 0.00154 0.00162 2.11365 A9 2.08105 -0.00157 0.00000 -0.00166 -0.00131 2.07974 A10 1.76456 0.00193 0.00000 -0.01791 -0.01875 1.74581 A11 1.83553 -0.01980 0.00000 -0.04020 -0.04056 1.79498 A12 2.00057 0.00431 0.00000 0.00805 0.00753 2.00810 A13 1.51547 0.01471 0.00000 0.03920 0.04004 1.55552 A14 1.83553 -0.01980 0.00000 -0.04020 -0.04056 1.79498 A15 1.76456 0.00193 0.00000 -0.01791 -0.01875 1.74581 A16 2.08105 -0.00157 0.00000 -0.00166 -0.00131 2.07974 A17 2.11203 -0.00172 0.00000 0.00154 0.00162 2.11365 A18 2.00057 0.00431 0.00000 0.00805 0.00753 2.00810 A19 2.15526 0.01005 0.00000 -0.02332 -0.02394 2.13132 A20 2.05867 -0.00580 0.00000 0.00732 0.00677 2.06544 A21 2.05867 -0.00580 0.00000 0.00734 0.00677 2.06544 A22 2.08105 -0.00157 0.00000 -0.00162 -0.00131 2.07974 A23 2.11203 -0.00172 0.00000 0.00160 0.00162 2.11365 A24 2.00057 0.00431 0.00000 0.00811 0.00753 2.00810 A25 1.51547 0.01471 0.00000 0.03894 0.04004 1.55552 A26 1.76456 0.00193 0.00000 -0.01800 -0.01875 1.74581 A27 1.83553 -0.01980 0.00000 -0.04021 -0.04056 1.79498 A28 1.51547 0.01471 0.00000 0.03894 0.04004 1.55552 A29 1.83553 -0.01980 0.00000 -0.04021 -0.04056 1.79498 A30 1.76456 0.00193 0.00000 -0.01800 -0.01875 1.74581 D1 -2.84546 -0.01535 0.00000 -0.07379 -0.07309 -2.91855 D2 0.45535 -0.00310 0.00000 -0.00999 -0.00989 0.44545 D3 -0.16946 -0.01173 0.00000 -0.05190 -0.05153 -0.22099 D4 3.13134 0.00051 0.00000 0.01191 0.01167 -3.14017 D5 -1.67402 0.02635 0.00000 0.07614 0.07558 -1.59843 D6 2.84546 0.01535 0.00000 0.07338 0.07309 2.91855 D7 0.16946 0.01173 0.00000 0.05191 0.05153 0.22099 D8 1.30836 0.01410 0.00000 0.01234 0.01238 1.32075 D9 -0.45535 0.00310 0.00000 0.00958 0.00989 -0.44545 D10 -3.13134 -0.00051 0.00000 -0.01189 -0.01167 3.14017 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08494 0.00071 0.00000 0.00565 0.00523 2.09017 D13 -2.11175 -0.00123 0.00000 -0.00828 -0.00819 -2.11994 D14 2.11175 0.00123 0.00000 0.00828 0.00819 2.11994 D15 -2.08649 0.00194 0.00000 0.01393 0.01342 -2.07307 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08494 -0.00071 0.00000 -0.00565 -0.00523 -2.09017 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08649 -0.00194 0.00000 -0.01393 -0.01342 2.07307 D20 1.67402 -0.02635 0.00000 -0.07614 -0.07558 1.59843 D21 -1.30836 -0.01410 0.00000 -0.01234 -0.01238 -1.32075 D22 -0.16946 -0.01173 0.00000 -0.05191 -0.05153 -0.22099 D23 3.13134 0.00051 0.00000 0.01189 0.01167 -3.14017 D24 -2.84546 -0.01535 0.00000 -0.07338 -0.07309 -2.91855 D25 0.45535 -0.00310 0.00000 -0.00958 -0.00989 0.44545 D26 0.16946 0.01173 0.00000 0.05190 0.05153 0.22099 D27 2.84546 0.01535 0.00000 0.07379 0.07309 2.91855 D28 -3.13134 -0.00051 0.00000 -0.01191 -0.01167 3.14017 D29 -0.45535 0.00310 0.00000 0.00999 0.00989 -0.44545 D30 1.67402 -0.02635 0.00000 -0.07628 -0.07558 1.59843 D31 -1.30836 -0.01410 0.00000 -0.01248 -0.01238 -1.32075 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08494 -0.00071 0.00000 -0.00562 -0.00523 -2.09017 D34 2.11175 0.00123 0.00000 0.00829 0.00819 2.11994 D35 -2.11175 -0.00123 0.00000 -0.00829 -0.00819 -2.11994 D36 2.08649 -0.00194 0.00000 -0.01391 -0.01342 2.07307 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08494 0.00071 0.00000 0.00562 0.00523 2.09017 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08649 0.00194 0.00000 0.01391 0.01342 -2.07307 D41 -1.67402 0.02635 0.00000 0.07628 0.07558 -1.59843 D42 1.30836 0.01410 0.00000 0.01248 0.01238 1.32075 Item Value Threshold Converged? Maximum Force 0.026347 0.000450 NO RMS Force 0.011638 0.000300 NO Maximum Displacement 0.126985 0.001800 NO RMS Displacement 0.042106 0.001200 NO Predicted change in Energy=-1.656166D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046092 -0.453906 0.134469 2 6 0 0.024793 0.190345 1.357698 3 6 0 1.227362 0.399504 2.010732 4 6 0 0.916369 -1.704004 3.178580 5 6 0 -0.280777 -1.876482 2.505181 6 6 0 -0.357086 -2.557414 1.302317 7 1 0 -0.948875 -0.431466 -0.455736 8 1 0 -0.891970 0.350447 1.907101 9 1 0 -1.135192 -1.294664 2.820452 10 1 0 0.489575 -3.141836 0.973844 11 1 0 -1.308030 -2.860732 0.892970 12 1 0 0.862122 -0.621994 -0.425149 13 1 0 1.295506 1.072613 2.851055 14 1 0 2.151572 0.242136 1.474681 15 1 0 1.779026 -2.277706 2.873675 16 1 0 0.936351 -1.356652 4.199761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384331 0.000000 3 C 2.422882 1.384331 0.000000 4 C 3.428657 2.774721 2.425970 0.000000 5 C 2.774721 2.383666 2.774721 1.384331 0.000000 6 C 2.425970 2.774721 3.428657 2.422882 1.384331 7 H 1.078825 2.150168 3.392637 4.278638 3.361764 8 H 2.122432 1.080709 2.122432 3.017866 2.385470 9 H 3.017866 2.385470 3.017866 2.122432 1.080709 10 H 2.866436 3.386265 3.763051 2.666529 2.130624 11 H 2.821457 3.361764 4.278638 3.392637 2.150168 12 H 1.079944 2.130624 2.666529 3.763051 3.386265 13 H 3.392637 2.150168 1.078825 2.821457 3.361764 14 H 2.666529 2.130624 1.079944 2.866436 3.386265 15 H 3.763051 3.386265 2.866436 1.079944 2.130624 16 H 4.278638 3.361764 2.821457 1.078825 2.150168 6 7 8 9 10 6 C 0.000000 7 H 2.821457 0.000000 8 H 3.017866 2.489503 0.000000 9 H 2.122432 3.393116 1.897302 0.000000 10 H 1.079944 3.385106 3.869841 3.076015 0.000000 11 H 1.078825 2.801666 3.393116 2.489503 1.821248 12 H 2.866436 1.821248 3.076015 3.869841 2.906127 13 H 4.278638 4.270172 2.489503 3.393116 4.683484 14 H 3.763051 3.713896 3.076015 3.869841 3.803201 15 H 2.666529 4.683484 3.869841 3.076015 2.453316 16 H 3.392637 5.107220 3.393116 2.489503 3.713896 11 12 13 14 15 11 H 0.000000 12 H 3.385106 0.000000 13 H 5.107220 3.713896 0.000000 14 H 4.683484 2.453316 1.821248 0.000000 15 H 3.713896 3.803201 3.385106 2.906127 0.000000 16 H 4.270172 4.683484 2.801666 3.385106 1.821248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211441 1.212985 -0.203657 2 6 0 0.000000 1.191833 0.465923 3 6 0 1.211441 1.212985 -0.203657 4 6 0 1.211441 -1.212985 -0.203657 5 6 0 0.000000 -1.191833 0.465923 6 6 0 -1.211441 -1.212985 -0.203657 7 1 0 -2.135086 1.400833 0.321182 8 1 0 0.000000 0.948651 1.518915 9 1 0 0.000000 -0.948651 1.518915 10 1 0 -1.226658 -1.453064 -1.256467 11 1 0 -2.135086 -1.400833 0.321182 12 1 0 -1.226658 1.453064 -1.256467 13 1 0 2.135086 1.400833 0.321182 14 1 0 1.226658 1.453064 -1.256467 15 1 0 1.226658 -1.453064 -1.256467 16 1 0 2.135086 -1.400833 0.321182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4521858 3.5696430 2.3199684 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1878401873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895732. SCF Done: E(RHF) = -231.555561979 A.U. after 10 cycles Convg = 0.7524D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003075841 0.002244585 0.013074804 2 6 0.022016511 0.034258090 -0.030525165 3 6 -0.012850855 -0.004306173 -0.001327351 4 6 -0.011635016 0.003917564 -0.005893095 5 6 0.009909545 -0.047631417 0.014939149 6 6 -0.001860002 0.010468322 0.008509060 7 1 0.000961448 -0.006450292 0.006845660 8 1 0.006163941 0.012376484 -0.009812973 9 1 0.001998815 -0.015795736 0.005827988 10 1 -0.002158883 0.004830408 -0.000185602 11 1 0.003208710 0.008749816 -0.001593302 12 1 -0.003184671 -0.002107851 0.003666457 13 1 -0.002754069 -0.008940258 0.001371351 14 1 -0.003629307 -0.002405826 0.003011345 15 1 -0.002603519 0.004532433 -0.000840714 16 1 -0.000506807 0.006259850 -0.007067612 ------------------------------------------------------------------- Cartesian Forces: Max 0.047631417 RMS 0.012047368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021641357 RMS 0.009173375 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.04337 0.01158 0.01781 0.01945 0.02313 Eigenvalues --- 0.03507 0.00634 0.04379 0.05710 0.05714 Eigenvalues --- 0.05774 0.05877 0.06435 0.07475 0.07599 Eigenvalues --- 0.07738 0.07848 0.07932 0.08062 0.08272 Eigenvalues --- 0.08622 0.09859 0.12727 0.15561 0.15598 Eigenvalues --- 0.15801 0.17537 0.32814 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34485 0.34598 0.38507 0.40443 0.40509 Eigenvalues --- 0.42641 0.598321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00009 0.00000 0.00000 0.00009 0.00000 R6 R7 R8 R9 R10 1 0.48063 0.00000 0.00000 0.00009 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00009 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.48063 -0.00875 -0.03320 -0.02852 0.00000 A5 A6 A7 A8 A9 1 0.00834 -0.00834 -0.09187 0.00875 0.03320 A10 A11 A12 A13 A14 1 -0.10309 0.03131 0.02852 -0.09187 0.03131 A15 A16 A17 A18 A19 1 -0.10309 0.03320 0.00875 0.02852 0.00000 A20 A21 A22 A23 A24 1 -0.00834 0.00834 -0.03320 -0.00875 -0.02852 A25 A26 A27 A28 A29 1 0.09187 0.10309 -0.03131 0.09187 -0.03131 A30 D1 D2 D3 D4 1 0.10309 0.22698 0.22800 0.03850 0.03952 D5 D6 D7 D8 D9 1 0.05079 0.22698 0.03850 0.05180 0.22800 D10 D11 D12 D13 D14 1 0.03952 0.00000 0.01446 0.01857 -0.01857 D15 D16 D17 D18 D19 1 -0.00411 0.00000 -0.01446 0.00000 0.00411 D20 D21 D22 D23 D24 1 -0.05079 -0.05180 -0.03850 -0.03952 -0.22698 D25 D26 D27 D28 D29 1 -0.22800 -0.03850 -0.22698 -0.03952 -0.22800 D30 D31 D32 D33 D34 1 0.05079 0.05180 0.00000 0.01446 0.01857 D35 D36 D37 D38 D39 1 -0.01857 -0.00411 0.00000 -0.01446 0.00000 D40 D41 D42 1 0.00411 -0.05079 -0.05180 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9477 Tangent TS vect // Eig F Eigenval 1 R1 0.05445 -0.00009 0.00000 0.04337 2 R2 0.00412 0.00000 -0.03232 0.01158 3 R3 0.00305 0.00000 0.00000 0.01781 4 R4 -0.05445 0.00009 0.00000 0.01945 5 R5 0.00000 0.00000 0.00854 0.02313 6 R6 0.57662 0.48063 0.00000 0.03507 7 R7 -0.00412 0.00000 0.00000 0.00634 8 R8 -0.00305 0.00000 0.00000 0.04379 9 R9 -0.05445 0.00009 0.01668 0.05710 10 R10 -0.00305 0.00000 0.00000 0.05714 11 R11 -0.00412 0.00000 0.00000 0.05774 12 R12 0.05445 -0.00009 0.00000 0.05877 13 R13 0.00000 0.00000 0.00000 0.06435 14 R14 0.00305 0.00000 0.00000 0.07475 15 R15 0.00412 0.00000 0.00547 0.07599 16 R16 -0.57662 -0.48063 0.00000 0.07738 17 A1 -0.02693 -0.00875 0.00919 0.07848 18 A2 -0.01648 -0.03320 0.00000 0.07932 19 A3 -0.02254 -0.02852 0.00000 0.08062 20 A4 0.00000 0.00000 0.00000 0.08272 21 A5 -0.00960 0.00834 0.00734 0.08622 22 A6 0.00960 -0.00834 0.00000 0.09859 23 A7 -0.11054 -0.09187 0.00000 0.12727 24 A8 0.02693 0.00875 0.00000 0.15561 25 A9 0.01648 0.03320 0.00000 0.15598 26 A10 -0.03815 -0.10309 -0.02413 0.15801 27 A11 -0.00386 0.03131 0.00000 0.17537 28 A12 0.02254 0.02852 0.00633 0.32814 29 A13 -0.11054 -0.09187 -0.00269 0.34436 30 A14 -0.00386 0.03131 0.00000 0.34437 31 A15 -0.03815 -0.10309 0.00000 0.34437 32 A16 0.01648 0.03320 0.00000 0.34437 33 A17 0.02693 0.00875 0.00000 0.34440 34 A18 0.02254 0.02852 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00960 -0.00834 -0.01173 0.34485 37 A21 -0.00960 0.00834 0.00000 0.34598 38 A22 -0.01648 -0.03320 0.00000 0.38507 39 A23 -0.02693 -0.00875 0.00000 0.40443 40 A24 -0.02254 -0.02852 -0.00549 0.40509 41 A25 0.11054 0.09187 0.00000 0.42641 42 A26 0.03815 0.10309 0.07102 0.59832 43 A27 0.00386 -0.03131 0.000001000.00000 44 A28 0.11054 0.09187 0.000001000.00000 45 A29 0.00386 -0.03131 0.000001000.00000 46 A30 0.03815 0.10309 0.000001000.00000 47 D1 0.17069 0.22698 0.000001000.00000 48 D2 0.16952 0.22800 0.000001000.00000 49 D3 -0.00447 0.03850 0.000001000.00000 50 D4 -0.00564 0.03952 0.000001000.00000 51 D5 0.06110 0.05079 0.000001000.00000 52 D6 0.17069 0.22698 0.000001000.00000 53 D7 -0.00447 0.03850 0.000001000.00000 54 D8 0.05993 0.05180 0.000001000.00000 55 D9 0.16952 0.22800 0.000001000.00000 56 D10 -0.00564 0.03952 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01150 0.01446 0.000001000.00000 59 D13 -0.00213 0.01857 0.000001000.00000 60 D14 0.00213 -0.01857 0.000001000.00000 61 D15 -0.00937 -0.00411 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01150 -0.01446 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00937 0.00411 0.000001000.00000 66 D20 -0.06110 -0.05079 0.000001000.00000 67 D21 -0.05993 -0.05180 0.000001000.00000 68 D22 0.00447 -0.03850 0.000001000.00000 69 D23 0.00564 -0.03952 0.000001000.00000 70 D24 -0.17069 -0.22698 0.000001000.00000 71 D25 -0.16952 -0.22800 0.000001000.00000 72 D26 0.00447 -0.03850 0.000001000.00000 73 D27 -0.17069 -0.22698 0.000001000.00000 74 D28 0.00564 -0.03952 0.000001000.00000 75 D29 -0.16952 -0.22800 0.000001000.00000 76 D30 0.06110 0.05079 0.000001000.00000 77 D31 0.05993 0.05180 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01150 0.01446 0.000001000.00000 80 D34 -0.00213 0.01857 0.000001000.00000 81 D35 0.00213 -0.01857 0.000001000.00000 82 D36 -0.00937 -0.00411 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01150 -0.01446 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00937 0.00411 0.000001000.00000 87 D41 -0.06110 -0.05079 0.000001000.00000 88 D42 -0.05993 -0.05180 0.000001000.00000 RFO step: Lambda0=4.337431221D-02 Lambda=-3.80393854D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.04460007 RMS(Int)= 0.00119807 Iteration 2 RMS(Cart)= 0.00156009 RMS(Int)= 0.00034857 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00034857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61601 -0.01785 0.00000 -0.00535 -0.00535 2.61066 R2 2.03868 -0.00468 0.00000 -0.00481 -0.00481 2.03387 R3 2.04080 -0.00425 0.00000 -0.00468 -0.00468 2.03612 R4 2.61601 -0.01785 0.00000 -0.00535 -0.00535 2.61066 R5 2.04224 -0.00838 0.00000 -0.00194 -0.00194 2.04031 R6 4.58442 0.01423 0.00000 -0.09287 -0.09287 4.49155 R7 2.03868 -0.00468 0.00000 -0.00481 -0.00481 2.03387 R8 2.04080 -0.00425 0.00000 -0.00468 -0.00468 2.03612 R9 2.61601 -0.01785 0.00000 -0.00535 -0.00535 2.61066 R10 2.04080 -0.00425 0.00000 -0.00468 -0.00468 2.03612 R11 2.03868 -0.00468 0.00000 -0.00481 -0.00481 2.03387 R12 2.61601 -0.01785 0.00000 -0.00535 -0.00535 2.61066 R13 2.04224 -0.00838 0.00000 -0.00194 -0.00194 2.04031 R14 2.04080 -0.00425 0.00000 -0.00468 -0.00468 2.03612 R15 2.03868 -0.00468 0.00000 -0.00481 -0.00481 2.03387 R16 4.58442 0.01423 0.00000 -0.09287 -0.09287 4.49155 A1 2.11365 -0.00137 0.00000 0.00129 0.00124 2.11490 A2 2.07974 -0.00090 0.00000 -0.00129 -0.00079 2.07896 A3 2.00810 0.00302 0.00000 0.00727 0.00662 2.01472 A4 2.13132 0.00887 0.00000 -0.01676 -0.01715 2.11418 A5 2.06544 -0.00532 0.00000 0.00321 0.00276 2.06820 A6 2.06544 -0.00532 0.00000 0.00321 0.00276 2.06820 A7 1.55552 0.01212 0.00000 0.04235 0.04307 1.59858 A8 2.11365 -0.00137 0.00000 0.00129 0.00124 2.11490 A9 2.07974 -0.00090 0.00000 -0.00129 -0.00079 2.07896 A10 1.74581 0.00168 0.00000 -0.01367 -0.01424 1.73157 A11 1.79498 -0.01629 0.00000 -0.04734 -0.04760 1.74738 A12 2.00810 0.00302 0.00000 0.00727 0.00662 2.01472 A13 1.55552 0.01212 0.00000 0.04235 0.04307 1.59858 A14 1.79498 -0.01629 0.00000 -0.04734 -0.04760 1.74738 A15 1.74581 0.00168 0.00000 -0.01367 -0.01424 1.73157 A16 2.07974 -0.00090 0.00000 -0.00129 -0.00079 2.07896 A17 2.11365 -0.00137 0.00000 0.00129 0.00124 2.11490 A18 2.00810 0.00302 0.00000 0.00727 0.00662 2.01472 A19 2.13132 0.00887 0.00000 -0.01676 -0.01715 2.11418 A20 2.06544 -0.00532 0.00000 0.00321 0.00276 2.06820 A21 2.06544 -0.00532 0.00000 0.00321 0.00276 2.06820 A22 2.07974 -0.00090 0.00000 -0.00129 -0.00079 2.07896 A23 2.11365 -0.00137 0.00000 0.00129 0.00124 2.11490 A24 2.00810 0.00302 0.00000 0.00727 0.00662 2.01472 A25 1.55552 0.01212 0.00000 0.04235 0.04307 1.59858 A26 1.74581 0.00168 0.00000 -0.01367 -0.01424 1.73157 A27 1.79498 -0.01629 0.00000 -0.04734 -0.04760 1.74738 A28 1.55552 0.01212 0.00000 0.04235 0.04307 1.59858 A29 1.79498 -0.01629 0.00000 -0.04734 -0.04760 1.74738 A30 1.74581 0.00168 0.00000 -0.01367 -0.01424 1.73157 D1 -2.91855 -0.01240 0.00000 -0.06715 -0.06688 -2.98543 D2 0.44545 -0.00243 0.00000 -0.01369 -0.01362 0.43183 D3 -0.22099 -0.00969 0.00000 -0.04668 -0.04665 -0.26764 D4 -3.14017 0.00028 0.00000 0.00678 0.00661 -3.13356 D5 -1.59843 0.02164 0.00000 0.07717 0.07692 -1.52152 D6 2.91855 0.01240 0.00000 0.06715 0.06688 2.98543 D7 0.22099 0.00969 0.00000 0.04668 0.04665 0.26764 D8 1.32075 0.01167 0.00000 0.02371 0.02365 1.34440 D9 -0.44545 0.00243 0.00000 0.01369 0.01362 -0.43183 D10 3.14017 -0.00028 0.00000 -0.00678 -0.00661 3.13356 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09017 0.00032 0.00000 0.00408 0.00354 2.09371 D13 -2.11994 -0.00116 0.00000 -0.00846 -0.00842 -2.12836 D14 2.11994 0.00116 0.00000 0.00846 0.00842 2.12836 D15 -2.07307 0.00147 0.00000 0.01254 0.01196 -2.06111 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09017 -0.00032 0.00000 -0.00408 -0.00354 -2.09371 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07307 -0.00147 0.00000 -0.01254 -0.01196 2.06111 D20 1.59843 -0.02164 0.00000 -0.07717 -0.07692 1.52152 D21 -1.32075 -0.01167 0.00000 -0.02371 -0.02365 -1.34440 D22 -0.22099 -0.00969 0.00000 -0.04668 -0.04665 -0.26764 D23 -3.14017 0.00028 0.00000 0.00678 0.00661 -3.13356 D24 -2.91855 -0.01240 0.00000 -0.06715 -0.06688 -2.98543 D25 0.44545 -0.00243 0.00000 -0.01369 -0.01362 0.43183 D26 0.22099 0.00969 0.00000 0.04668 0.04665 0.26764 D27 2.91855 0.01240 0.00000 0.06715 0.06688 2.98543 D28 3.14017 -0.00028 0.00000 -0.00678 -0.00661 3.13356 D29 -0.44545 0.00243 0.00000 0.01369 0.01362 -0.43183 D30 1.59843 -0.02164 0.00000 -0.07717 -0.07692 1.52152 D31 -1.32075 -0.01167 0.00000 -0.02371 -0.02365 -1.34440 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09017 -0.00032 0.00000 -0.00408 -0.00354 -2.09371 D34 2.11994 0.00116 0.00000 0.00846 0.00842 2.12836 D35 -2.11994 -0.00116 0.00000 -0.00846 -0.00842 -2.12836 D36 2.07307 -0.00147 0.00000 -0.01254 -0.01196 2.06111 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09017 0.00032 0.00000 0.00408 0.00354 2.09371 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07307 0.00147 0.00000 0.01254 0.01196 -2.06111 D41 -1.59843 0.02164 0.00000 0.07717 0.07692 -1.52152 D42 1.32075 0.01167 0.00000 0.02371 0.02365 1.34440 Item Value Threshold Converged? Maximum Force 0.021641 0.000450 NO RMS Force 0.009173 0.000300 NO Maximum Displacement 0.143124 0.001800 NO RMS Displacement 0.044762 0.001200 NO Predicted change in Energy=-1.428701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047175 -0.471354 0.153798 2 6 0 0.020092 0.224506 1.345351 3 6 0 1.217604 0.376242 2.017278 4 6 0 0.912910 -1.684654 3.161468 5 6 0 -0.294442 -1.902950 2.526495 6 6 0 -0.351868 -2.532250 1.297989 7 1 0 -0.943597 -0.470814 -0.441859 8 1 0 -0.897910 0.426184 1.876684 9 1 0 -1.161528 -1.356882 2.866626 10 1 0 0.510391 -3.073721 0.945495 11 1 0 -1.292465 -2.830502 0.868219 12 1 0 0.863612 -0.684594 -0.380927 13 1 0 1.301140 1.033504 2.865456 14 1 0 2.139420 0.170392 1.498802 15 1 0 1.786199 -2.218735 2.825223 16 1 0 0.952272 -1.326184 4.175534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381501 0.000000 3 C 2.406375 1.381501 0.000000 4 C 3.382299 2.782139 2.376826 0.000000 5 C 2.782139 2.453589 2.782139 1.381501 0.000000 6 C 2.376826 2.782139 3.382299 2.406375 1.381501 7 H 1.076280 2.146225 3.381663 4.231311 3.359098 8 H 2.120769 1.079684 2.120769 3.063557 2.492247 9 H 3.063557 2.492247 3.063557 2.120769 1.079684 10 H 2.776685 3.358360 3.681184 2.646142 2.125565 11 H 2.761653 3.359098 4.231311 3.381663 2.146225 12 H 1.077467 2.125565 2.646142 3.681184 3.358360 13 H 3.381663 2.146225 1.076280 2.761653 3.359098 14 H 2.646142 2.125565 1.077467 2.776685 3.358360 15 H 3.681184 3.358360 2.776685 1.077467 2.125565 16 H 4.231311 3.359098 2.761653 1.076280 2.146225 6 7 8 9 10 6 C 0.000000 7 H 2.761653 0.000000 8 H 3.063557 2.486429 0.000000 9 H 2.120769 3.432009 2.056407 0.000000 10 H 1.077467 3.288458 3.885842 3.071416 0.000000 11 H 1.076280 2.721423 3.432009 2.486429 1.820829 12 H 2.776685 1.820829 3.071416 3.885842 2.755374 13 H 4.231311 4.270849 2.486429 3.432009 4.602264 14 H 3.681184 3.698959 3.071416 3.885842 3.672078 15 H 2.646142 4.602264 3.885842 3.071416 2.427358 16 H 3.381663 5.064217 3.432009 2.486429 3.698959 11 12 13 14 15 11 H 0.000000 12 H 3.288458 0.000000 13 H 5.064217 3.698959 0.000000 14 H 4.602264 2.427358 1.820829 0.000000 15 H 3.698959 3.672078 3.288458 2.755374 0.000000 16 H 4.270849 4.602264 2.721423 3.288458 1.820829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203188 1.188413 -0.204504 2 6 0 0.000000 1.226795 0.473294 3 6 0 1.203188 1.188413 -0.204504 4 6 0 1.203188 -1.188413 -0.204504 5 6 0 0.000000 -1.226795 0.473294 6 6 0 -1.203188 -1.188413 -0.204504 7 1 0 -2.135424 1.360711 0.305031 8 1 0 0.000000 1.028203 1.534557 9 1 0 0.000000 -1.028203 1.534557 10 1 0 -1.213679 -1.377687 -1.265165 11 1 0 -2.135424 -1.360711 0.305031 12 1 0 -1.213679 1.377687 -1.265165 13 1 0 2.135424 1.360711 0.305031 14 1 0 1.213679 1.377687 -1.265165 15 1 0 1.213679 -1.377687 -1.265165 16 1 0 2.135424 -1.360711 0.305031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4819165 3.6070260 2.3509552 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9772974699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895732. SCF Done: E(RHF) = -231.569883144 A.U. after 10 cycles Convg = 0.7680D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005534088 -0.000841485 0.011253025 2 6 0.020371501 0.023062326 -0.024316321 3 6 -0.011325281 -0.004722472 0.002720489 4 6 -0.009567439 0.007167280 -0.003880594 5 6 0.011573821 -0.036443723 0.008720899 6 6 -0.003776246 0.011048267 0.004651942 7 1 0.000195896 -0.004496048 0.004787868 8 1 0.004764868 0.009932677 -0.007751841 9 1 0.001443394 -0.012533221 0.004721023 10 1 -0.001545273 0.002766353 -0.000311608 11 1 0.001779897 0.006217872 -0.001160404 12 1 -0.002147925 -0.001309888 0.001951484 13 1 -0.002145118 -0.006064886 0.001338701 14 1 -0.002064771 -0.001254162 0.002074000 15 1 -0.001462119 0.002822079 -0.000189092 16 1 -0.000561117 0.004649033 -0.004609570 ------------------------------------------------------------------- Cartesian Forces: Max 0.036443723 RMS 0.009447582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017018594 RMS 0.006894921 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.04294 0.01447 0.01739 0.01968 0.02554 Eigenvalues --- 0.03649 0.00622 0.04564 0.05740 0.05778 Eigenvalues --- 0.05854 0.06053 0.06648 0.07512 0.07562 Eigenvalues --- 0.07709 0.07719 0.07817 0.07925 0.08442 Eigenvalues --- 0.08920 0.09557 0.13198 0.15336 0.15375 Eigenvalues --- 0.15754 0.17694 0.32774 0.34437 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34494 0.34598 0.38509 0.40387 0.40580 Eigenvalues --- 0.42636 0.590911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00014 0.00000 0.00000 -0.00014 0.00000 R6 R7 R8 R9 R10 1 0.47046 0.00000 0.00000 -0.00014 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00014 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.47046 0.00134 -0.03631 -0.03088 0.00000 A5 A6 A7 A8 A9 1 0.01059 -0.01059 -0.09014 -0.00134 0.03631 A10 A11 A12 A13 A14 1 -0.10349 0.03421 0.03088 -0.09014 0.03421 A15 A16 A17 A18 A19 1 -0.10349 0.03631 -0.00134 0.03088 0.00000 A20 A21 A22 A23 A24 1 -0.01059 0.01059 -0.03631 0.00134 -0.03088 A25 A26 A27 A28 A29 1 0.09014 0.10349 -0.03421 0.09014 -0.03421 A30 D1 D2 D3 D4 1 0.10349 0.22923 0.23086 0.04385 0.04547 D5 D6 D7 D8 D9 1 0.05080 0.22923 0.04385 0.05242 0.23086 D10 D11 D12 D13 D14 1 0.04547 0.00000 0.02182 0.03401 -0.03401 D15 D16 D17 D18 D19 1 -0.01219 0.00000 -0.02182 0.00000 0.01219 D20 D21 D22 D23 D24 1 -0.05080 -0.05242 -0.04385 -0.04547 -0.22923 D25 D26 D27 D28 D29 1 -0.23086 -0.04385 -0.22923 -0.04547 -0.23086 D30 D31 D32 D33 D34 1 0.05080 0.05242 0.00000 0.02182 0.03401 D35 D36 D37 D38 D39 1 -0.03401 -0.01219 0.00000 -0.02182 0.00000 D40 D41 D42 1 0.01219 -0.05080 -0.05242 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9377 Tangent TS vect // Eig F Eigenval 1 R1 0.05446 0.00014 0.00000 0.04294 2 R2 0.00412 0.00000 -0.02681 0.01447 3 R3 0.00305 0.00000 0.00000 0.01739 4 R4 -0.05446 -0.00014 0.00000 0.01968 5 R5 0.00000 0.00000 0.01457 0.02554 6 R6 0.57666 0.47046 0.00000 0.03649 7 R7 -0.00412 0.00000 0.00000 0.00622 8 R8 -0.00305 0.00000 0.00000 0.04564 9 R9 -0.05446 -0.00014 0.00000 0.05740 10 R10 -0.00305 0.00000 0.00000 0.05778 11 R11 -0.00412 0.00000 -0.01409 0.05854 12 R12 0.05446 0.00014 0.00000 0.06053 13 R13 0.00000 0.00000 0.00000 0.06648 14 R14 0.00305 0.00000 -0.00778 0.07512 15 R15 0.00412 0.00000 0.00000 0.07562 16 R16 -0.57666 -0.47046 0.00000 0.07709 17 A1 -0.02778 0.00134 0.00000 0.07719 18 A2 -0.01432 -0.03631 -0.00331 0.07817 19 A3 -0.02099 -0.03088 0.00000 0.07925 20 A4 0.00000 0.00000 0.00000 0.08442 21 A5 -0.00966 0.01059 0.00688 0.08920 22 A6 0.00966 -0.01059 0.00000 0.09557 23 A7 -0.10991 -0.09014 0.00000 0.13198 24 A8 0.02778 -0.00134 0.00000 0.15336 25 A9 0.01432 0.03631 0.00000 0.15375 26 A10 -0.03795 -0.10349 -0.01697 0.15754 27 A11 -0.00441 0.03421 0.00000 0.17694 28 A12 0.02099 0.03088 0.00599 0.32774 29 A13 -0.10991 -0.09014 -0.00116 0.34437 30 A14 -0.00441 0.03421 0.00000 0.34437 31 A15 -0.03795 -0.10349 0.00000 0.34437 32 A16 0.01432 0.03631 0.00000 0.34437 33 A17 0.02778 -0.00134 0.00000 0.34440 34 A18 0.02099 0.03088 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00966 -0.01059 -0.00735 0.34494 37 A21 -0.00966 0.01059 0.00000 0.34598 38 A22 -0.01432 -0.03631 0.00000 0.38509 39 A23 -0.02778 0.00134 0.00000 0.40387 40 A24 -0.02099 -0.03088 -0.00139 0.40580 41 A25 0.10991 0.09014 0.00000 0.42636 42 A26 0.03795 0.10349 0.05054 0.59091 43 A27 0.00441 -0.03421 0.000001000.00000 44 A28 0.10991 0.09014 0.000001000.00000 45 A29 0.00441 -0.03421 0.000001000.00000 46 A30 0.03795 0.10349 0.000001000.00000 47 D1 0.17095 0.22923 0.000001000.00000 48 D2 0.16946 0.23086 0.000001000.00000 49 D3 -0.00436 0.04385 0.000001000.00000 50 D4 -0.00584 0.04547 0.000001000.00000 51 D5 0.06194 0.05080 0.000001000.00000 52 D6 0.17095 0.22923 0.000001000.00000 53 D7 -0.00436 0.04385 0.000001000.00000 54 D8 0.06045 0.05242 0.000001000.00000 55 D9 0.16946 0.23086 0.000001000.00000 56 D10 -0.00584 0.04547 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01032 0.02182 0.000001000.00000 59 D13 -0.00040 0.03401 0.000001000.00000 60 D14 0.00040 -0.03401 0.000001000.00000 61 D15 -0.00992 -0.01219 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01032 -0.02182 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00992 0.01219 0.000001000.00000 66 D20 -0.06194 -0.05080 0.000001000.00000 67 D21 -0.06045 -0.05242 0.000001000.00000 68 D22 0.00436 -0.04385 0.000001000.00000 69 D23 0.00584 -0.04547 0.000001000.00000 70 D24 -0.17095 -0.22923 0.000001000.00000 71 D25 -0.16946 -0.23086 0.000001000.00000 72 D26 0.00436 -0.04385 0.000001000.00000 73 D27 -0.17095 -0.22923 0.000001000.00000 74 D28 0.00584 -0.04547 0.000001000.00000 75 D29 -0.16946 -0.23086 0.000001000.00000 76 D30 0.06194 0.05080 0.000001000.00000 77 D31 0.06045 0.05242 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01032 0.02182 0.000001000.00000 80 D34 -0.00040 0.03401 0.000001000.00000 81 D35 0.00040 -0.03401 0.000001000.00000 82 D36 -0.00992 -0.01219 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01032 -0.02182 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00992 0.01219 0.000001000.00000 87 D41 -0.06194 -0.05080 0.000001000.00000 88 D42 -0.06045 -0.05242 0.000001000.00000 RFO step: Lambda0=4.294473805D-02 Lambda=-2.94641874D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.04466677 RMS(Int)= 0.00105069 Iteration 2 RMS(Cart)= 0.00154126 RMS(Int)= 0.00024887 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00024887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61066 -0.01158 0.00000 -0.00207 -0.00207 2.60858 R2 2.03387 -0.00282 0.00000 -0.00280 -0.00280 2.03107 R3 2.03612 -0.00252 0.00000 -0.00266 -0.00266 2.03346 R4 2.61066 -0.01158 0.00000 -0.00207 -0.00207 2.60858 R5 2.04031 -0.00601 0.00000 -0.00130 -0.00130 2.03901 R6 4.49155 0.00825 0.00000 -0.10503 -0.10503 4.38653 R7 2.03387 -0.00282 0.00000 -0.00280 -0.00280 2.03107 R8 2.03612 -0.00252 0.00000 -0.00266 -0.00266 2.03346 R9 2.61066 -0.01158 0.00000 -0.00207 -0.00207 2.60858 R10 2.03612 -0.00252 0.00000 -0.00266 -0.00266 2.03346 R11 2.03387 -0.00282 0.00000 -0.00280 -0.00280 2.03107 R12 2.61066 -0.01158 0.00000 -0.00207 -0.00207 2.60858 R13 2.04031 -0.00601 0.00000 -0.00130 -0.00130 2.03901 R14 2.03612 -0.00252 0.00000 -0.00266 -0.00266 2.03346 R15 2.03387 -0.00282 0.00000 -0.00280 -0.00280 2.03107 R16 4.49155 0.00825 0.00000 -0.10503 -0.10503 4.38653 A1 2.11490 -0.00113 0.00000 -0.00003 -0.00014 2.11476 A2 2.07896 -0.00032 0.00000 -0.00023 0.00035 2.07931 A3 2.01472 0.00188 0.00000 0.00423 0.00372 2.01844 A4 2.11418 0.00825 0.00000 -0.00564 -0.00590 2.10827 A5 2.06820 -0.00494 0.00000 -0.00230 -0.00258 2.06562 A6 2.06820 -0.00494 0.00000 -0.00229 -0.00258 2.06562 A7 1.59858 0.00932 0.00000 0.04288 0.04296 1.64154 A8 2.11490 -0.00113 0.00000 -0.00003 -0.00014 2.11476 A9 2.07896 -0.00032 0.00000 -0.00023 0.00035 2.07931 A10 1.73157 0.00165 0.00000 -0.00772 -0.00793 1.72365 A11 1.74738 -0.01259 0.00000 -0.04680 -0.04689 1.70049 A12 2.01472 0.00188 0.00000 0.00423 0.00372 2.01844 A13 1.59858 0.00932 0.00000 0.04288 0.04296 1.64154 A14 1.74738 -0.01259 0.00000 -0.04680 -0.04689 1.70049 A15 1.73157 0.00165 0.00000 -0.00772 -0.00793 1.72365 A16 2.07896 -0.00032 0.00000 -0.00023 0.00035 2.07931 A17 2.11490 -0.00113 0.00000 -0.00003 -0.00014 2.11476 A18 2.01472 0.00188 0.00000 0.00423 0.00372 2.01844 A19 2.11418 0.00825 0.00000 -0.00564 -0.00590 2.10827 A20 2.06820 -0.00494 0.00000 -0.00229 -0.00258 2.06562 A21 2.06820 -0.00494 0.00000 -0.00230 -0.00258 2.06562 A22 2.07896 -0.00032 0.00000 -0.00023 0.00035 2.07931 A23 2.11490 -0.00113 0.00000 -0.00003 -0.00014 2.11476 A24 2.01472 0.00188 0.00000 0.00423 0.00372 2.01844 A25 1.59858 0.00932 0.00000 0.04287 0.04296 1.64154 A26 1.73157 0.00165 0.00000 -0.00772 -0.00793 1.72365 A27 1.74738 -0.01259 0.00000 -0.04680 -0.04689 1.70049 A28 1.59858 0.00932 0.00000 0.04287 0.04296 1.64154 A29 1.74738 -0.01259 0.00000 -0.04680 -0.04689 1.70049 A30 1.73157 0.00165 0.00000 -0.00772 -0.00793 1.72365 D1 -2.98543 -0.00944 0.00000 -0.05818 -0.05812 -3.04356 D2 0.43183 -0.00185 0.00000 -0.01555 -0.01553 0.41630 D3 -0.26764 -0.00781 0.00000 -0.04647 -0.04648 -0.31412 D4 -3.13356 -0.00022 0.00000 -0.00384 -0.00389 -3.13745 D5 -1.52152 0.01702 0.00000 0.07581 0.07578 -1.44574 D6 2.98543 0.00944 0.00000 0.05817 0.05812 3.04356 D7 0.26764 0.00781 0.00000 0.04647 0.04648 0.31412 D8 1.34440 0.00943 0.00000 0.03318 0.03319 1.37759 D9 -0.43183 0.00185 0.00000 0.01554 0.01553 -0.41630 D10 3.13356 0.00022 0.00000 0.00384 0.00389 3.13745 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09371 0.00005 0.00000 0.00296 0.00239 2.09610 D13 -2.12836 -0.00101 0.00000 -0.00787 -0.00797 -2.13633 D14 2.12836 0.00101 0.00000 0.00787 0.00797 2.13633 D15 -2.06111 0.00106 0.00000 0.01084 0.01035 -2.05076 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09371 -0.00005 0.00000 -0.00296 -0.00239 -2.09610 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06111 -0.00106 0.00000 -0.01084 -0.01035 2.05076 D20 1.52152 -0.01702 0.00000 -0.07581 -0.07578 1.44574 D21 -1.34440 -0.00943 0.00000 -0.03318 -0.03319 -1.37759 D22 -0.26764 -0.00781 0.00000 -0.04647 -0.04648 -0.31412 D23 -3.13356 -0.00022 0.00000 -0.00384 -0.00389 -3.13745 D24 -2.98543 -0.00944 0.00000 -0.05817 -0.05812 -3.04356 D25 0.43183 -0.00185 0.00000 -0.01554 -0.01553 0.41630 D26 0.26764 0.00781 0.00000 0.04647 0.04648 0.31412 D27 2.98543 0.00944 0.00000 0.05818 0.05812 3.04356 D28 3.13356 0.00022 0.00000 0.00384 0.00389 3.13745 D29 -0.43183 0.00185 0.00000 0.01555 0.01553 -0.41630 D30 1.52152 -0.01702 0.00000 -0.07582 -0.07578 1.44574 D31 -1.34440 -0.00943 0.00000 -0.03318 -0.03319 -1.37759 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09371 -0.00005 0.00000 -0.00296 -0.00239 -2.09610 D34 2.12836 0.00101 0.00000 0.00787 0.00797 2.13633 D35 -2.12836 -0.00101 0.00000 -0.00787 -0.00797 -2.13633 D36 2.06111 -0.00106 0.00000 -0.01084 -0.01035 2.05076 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09371 0.00005 0.00000 0.00296 0.00239 2.09610 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06111 0.00106 0.00000 0.01084 0.01035 -2.05076 D41 -1.52152 0.01702 0.00000 0.07582 0.07578 -1.44574 D42 1.34440 0.00943 0.00000 0.03318 0.03319 1.37759 Item Value Threshold Converged? Maximum Force 0.017019 0.000450 NO RMS Force 0.006895 0.000300 NO Maximum Displacement 0.143492 0.001800 NO RMS Displacement 0.044670 0.001200 NO Predicted change in Energy=-1.122274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051710 -0.493346 0.170704 2 6 0 0.024050 0.251766 1.330265 3 6 0 1.209955 0.352163 2.029596 4 6 0 0.912386 -1.660543 3.147032 5 6 0 -0.298536 -1.930153 2.541646 6 6 0 -0.349279 -2.506052 1.288140 7 1 0 -0.945401 -0.503927 -0.426282 8 1 0 -0.893774 0.502117 1.839339 9 1 0 -1.179017 -1.427221 2.910490 10 1 0 0.522863 -3.007504 0.906272 11 1 0 -1.284926 -2.800420 0.848710 12 1 0 0.856112 -0.753460 -0.345152 13 1 0 1.299913 1.000777 2.881884 14 1 0 2.132440 0.101875 1.535343 15 1 0 1.799190 -2.152169 2.786768 16 1 0 0.960388 -1.295715 4.156875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380403 0.000000 3 C 2.400450 1.380403 0.000000 4 C 3.339215 2.783290 2.321249 0.000000 5 C 2.783290 2.516401 2.783290 1.380403 0.000000 6 C 2.321249 2.783290 3.339215 2.400450 1.380403 7 H 1.074796 2.143913 3.377837 4.190191 3.355764 8 H 2.117631 1.078996 2.117631 3.106344 2.600669 9 H 3.106344 2.600669 3.106344 2.117631 1.078996 10 H 2.681826 3.324368 3.608506 2.643300 2.123636 11 H 2.702426 3.355764 4.190191 3.377837 2.143913 12 H 1.076062 2.123636 2.643300 3.608506 3.324368 13 H 3.377837 2.143913 1.074796 2.702426 3.355764 14 H 2.643300 2.123636 1.076062 2.681826 3.324368 15 H 3.608506 3.324368 2.681826 1.076062 2.123636 16 H 4.190191 3.355764 2.702426 1.074796 2.143913 6 7 8 9 10 6 C 0.000000 7 H 2.702426 0.000000 8 H 3.106344 2.479481 0.000000 9 H 2.117631 3.470028 2.225101 0.000000 10 H 1.076062 3.193649 3.898066 3.067667 0.000000 11 H 1.074796 2.648539 3.470028 2.479481 1.820521 12 H 2.681826 1.820521 3.067667 3.898066 2.599583 13 H 4.190191 4.271947 2.479481 3.470028 4.535765 14 H 3.608506 3.699739 3.067667 3.898066 3.557345 15 H 2.643300 4.535765 3.898066 3.067667 2.428348 16 H 3.377837 5.026359 3.470028 2.479481 3.699739 11 12 13 14 15 11 H 0.000000 12 H 3.193649 0.000000 13 H 5.026359 3.699739 0.000000 14 H 4.535765 2.428348 1.820521 0.000000 15 H 3.699739 3.557345 3.193649 2.599583 0.000000 16 H 4.271947 4.535765 2.648539 3.193649 1.820521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200225 1.160625 -0.202822 2 6 0 0.000000 1.258200 0.472049 3 6 0 1.200225 1.160625 -0.202822 4 6 0 1.200225 -1.160625 -0.202822 5 6 0 0.000000 -1.258200 0.472049 6 6 0 -1.200225 -1.160625 -0.202822 7 1 0 -2.135973 1.324269 0.299953 8 1 0 0.000000 1.112551 1.541170 9 1 0 0.000000 -1.112551 1.541170 10 1 0 -1.214174 -1.299792 -1.269755 11 1 0 -2.135973 -1.324269 0.299953 12 1 0 -1.214174 1.299792 -1.269755 13 1 0 2.135973 1.324269 0.299953 14 1 0 1.214174 1.299792 -1.269755 15 1 0 1.214174 -1.299792 -1.269755 16 1 0 2.135973 -1.324269 0.299953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4944138 3.6623784 2.3781582 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7359196720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895732. SCF Done: E(RHF) = -231.581131901 A.U. after 10 cycles Convg = 0.6768D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005943236 -0.002602508 0.010155667 2 6 0.017695428 0.015434937 -0.019030735 3 6 -0.009963052 -0.005296401 0.004233014 4 6 -0.007935713 0.008416183 -0.003380088 5 6 0.011333693 -0.027594784 0.004858977 6 6 -0.003915897 0.011110076 0.002542564 7 1 -0.000072310 -0.002740137 0.003237457 8 1 0.003801355 0.008170693 -0.006296456 9 1 0.001082880 -0.010216624 0.003912016 10 1 -0.001260202 0.001069044 -0.000076559 11 1 0.000938797 0.004098824 -0.000559472 12 1 -0.001465888 -0.000322186 0.000695839 13 1 -0.001653197 -0.003799573 0.000908235 14 1 -0.001103129 -0.000079082 0.001230316 15 1 -0.000897442 0.001312148 0.000457917 16 1 -0.000642090 0.003039387 -0.002888694 ------------------------------------------------------------------- Cartesian Forces: Max 0.027594784 RMS 0.007545193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013278473 RMS 0.005197519 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.04254 0.01644 0.01684 0.01986 0.02677 Eigenvalues --- 0.03764 0.00614 0.04771 0.05673 0.05795 Eigenvalues --- 0.06119 0.06174 0.06786 0.07330 0.07405 Eigenvalues --- 0.07741 0.07767 0.07853 0.07867 0.08646 Eigenvalues --- 0.09136 0.09237 0.13713 0.15150 0.15178 Eigenvalues --- 0.15589 0.17950 0.32713 0.34437 0.34437 Eigenvalues --- 0.34437 0.34438 0.34440 0.34440 0.34440 Eigenvalues --- 0.34494 0.34598 0.38492 0.40367 0.40563 Eigenvalues --- 0.42600 0.585351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00031 0.00000 0.00000 -0.00031 0.00000 R6 R7 R8 R9 R10 1 0.45602 0.00000 0.00000 -0.00031 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00031 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.45602 0.01164 -0.04061 -0.03388 0.00000 A5 A6 A7 A8 A9 1 0.01232 -0.01232 -0.08762 -0.01164 0.04061 A10 A11 A12 A13 A14 1 -0.10485 0.03757 0.03388 -0.08762 0.03757 A15 A16 A17 A18 A19 1 -0.10485 0.04061 -0.01164 0.03388 0.00000 A20 A21 A22 A23 A24 1 -0.01232 0.01232 -0.04061 0.01164 -0.03388 A25 A26 A27 A28 A29 1 0.08762 0.10485 -0.03757 0.08762 -0.03757 A30 D1 D2 D3 D4 1 0.10485 0.23207 0.23426 0.04927 0.05146 D5 D6 D7 D8 D9 1 0.04939 0.23207 0.04927 0.05158 0.23426 D10 D11 D12 D13 D14 1 0.05146 0.00000 0.03056 0.05094 -0.05094 D15 D16 D17 D18 D19 1 -0.02039 0.00000 -0.03056 0.00000 0.02039 D20 D21 D22 D23 D24 1 -0.04939 -0.05158 -0.04927 -0.05146 -0.23207 D25 D26 D27 D28 D29 1 -0.23426 -0.04927 -0.23207 -0.05146 -0.23426 D30 D31 D32 D33 D34 1 0.04939 0.05158 0.00000 0.03056 0.05094 D35 D36 D37 D38 D39 1 -0.05094 -0.02039 0.00000 -0.03056 0.00000 D40 D41 D42 1 0.02039 -0.04939 -0.05158 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9227 Tangent TS vect // Eig F Eigenval 1 R1 0.05444 0.00031 0.00000 0.04254 2 R2 0.00412 0.00000 -0.02154 0.01644 3 R3 0.00305 0.00000 0.00000 0.01684 4 R4 -0.05444 -0.00031 0.00000 0.01986 5 R5 0.00000 0.00000 0.01446 0.02677 6 R6 0.57734 0.45602 0.00000 0.03764 7 R7 -0.00412 0.00000 0.00000 0.00614 8 R8 -0.00305 0.00000 0.00000 0.04771 9 R9 -0.05444 -0.00031 0.00000 0.05673 10 R10 -0.00305 0.00000 0.00000 0.05795 11 R11 -0.00412 0.00000 -0.01159 0.06119 12 R12 0.05444 0.00031 0.00000 0.06174 13 R13 0.00000 0.00000 0.00000 0.06786 14 R14 0.00305 0.00000 -0.00744 0.07330 15 R15 0.00412 0.00000 0.00000 0.07405 16 R16 -0.57734 -0.45602 0.00000 0.07741 17 A1 -0.02932 0.01164 0.00000 0.07767 18 A2 -0.01247 -0.04061 0.00000 0.07853 19 A3 -0.01967 -0.03388 -0.00005 0.07867 20 A4 0.00000 0.00000 0.00000 0.08646 21 A5 -0.00944 0.01232 0.00539 0.09136 22 A6 0.00944 -0.01232 0.00000 0.09237 23 A7 -0.10946 -0.08762 0.00000 0.13713 24 A8 0.02932 -0.01164 0.00000 0.15150 25 A9 0.01247 0.04061 0.00000 0.15178 26 A10 -0.03834 -0.10485 -0.01175 0.15589 27 A11 -0.00425 0.03757 0.00000 0.17950 28 A12 0.01967 0.03388 0.00485 0.32713 29 A13 -0.10946 -0.08762 0.00000 0.34437 30 A14 -0.00425 0.03757 0.00000 0.34437 31 A15 -0.03834 -0.10485 0.00000 0.34437 32 A16 0.01247 0.04061 -0.00054 0.34438 33 A17 0.02932 -0.01164 0.00000 0.34440 34 A18 0.01967 0.03388 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00944 -0.01232 -0.00452 0.34494 37 A21 -0.00944 0.01232 0.00000 0.34598 38 A22 -0.01247 -0.04061 0.00000 0.38492 39 A23 -0.02932 0.01164 0.00000 0.40367 40 A24 -0.01967 -0.03388 -0.00001 0.40563 41 A25 0.10946 0.08762 0.00000 0.42600 42 A26 0.03834 0.10485 0.03610 0.58535 43 A27 0.00425 -0.03757 0.000001000.00000 44 A28 0.10946 0.08762 0.000001000.00000 45 A29 0.00425 -0.03757 0.000001000.00000 46 A30 0.03834 0.10485 0.000001000.00000 47 D1 0.17072 0.23207 0.000001000.00000 48 D2 0.16904 0.23426 0.000001000.00000 49 D3 -0.00460 0.04927 0.000001000.00000 50 D4 -0.00628 0.05146 0.000001000.00000 51 D5 0.06170 0.04939 0.000001000.00000 52 D6 0.17072 0.23207 0.000001000.00000 53 D7 -0.00460 0.04927 0.000001000.00000 54 D8 0.06002 0.05158 0.000001000.00000 55 D9 0.16904 0.23426 0.000001000.00000 56 D10 -0.00628 0.05146 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00894 0.03056 0.000001000.00000 59 D13 0.00172 0.05094 0.000001000.00000 60 D14 -0.00172 -0.05094 0.000001000.00000 61 D15 -0.01066 -0.02039 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00894 -0.03056 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01066 0.02039 0.000001000.00000 66 D20 -0.06170 -0.04939 0.000001000.00000 67 D21 -0.06002 -0.05158 0.000001000.00000 68 D22 0.00460 -0.04927 0.000001000.00000 69 D23 0.00628 -0.05146 0.000001000.00000 70 D24 -0.17072 -0.23207 0.000001000.00000 71 D25 -0.16904 -0.23426 0.000001000.00000 72 D26 0.00460 -0.04927 0.000001000.00000 73 D27 -0.17072 -0.23207 0.000001000.00000 74 D28 0.00628 -0.05146 0.000001000.00000 75 D29 -0.16904 -0.23426 0.000001000.00000 76 D30 0.06170 0.04939 0.000001000.00000 77 D31 0.06002 0.05158 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00894 0.03056 0.000001000.00000 80 D34 0.00172 0.05094 0.000001000.00000 81 D35 -0.00172 -0.05094 0.000001000.00000 82 D36 -0.01066 -0.02039 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00894 -0.03056 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01066 0.02039 0.000001000.00000 87 D41 -0.06170 -0.04939 0.000001000.00000 88 D42 -0.06002 -0.05158 0.000001000.00000 RFO step: Lambda0=4.253603728D-02 Lambda=-2.19011735D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.04332903 RMS(Int)= 0.00102867 Iteration 2 RMS(Cart)= 0.00156560 RMS(Int)= 0.00020328 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00020328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60858 -0.00801 0.00000 -0.00166 -0.00166 2.60692 R2 2.03107 -0.00171 0.00000 -0.00185 -0.00185 2.02922 R3 2.03346 -0.00149 0.00000 -0.00157 -0.00157 2.03189 R4 2.60858 -0.00801 0.00000 -0.00166 -0.00166 2.60692 R5 2.03901 -0.00431 0.00000 -0.00054 -0.00054 2.03847 R6 4.38653 0.00505 0.00000 -0.10654 -0.10654 4.27999 R7 2.03107 -0.00171 0.00000 -0.00185 -0.00185 2.02922 R8 2.03346 -0.00149 0.00000 -0.00157 -0.00157 2.03189 R9 2.60858 -0.00801 0.00000 -0.00166 -0.00166 2.60692 R10 2.03346 -0.00149 0.00000 -0.00157 -0.00157 2.03189 R11 2.03107 -0.00171 0.00000 -0.00185 -0.00185 2.02922 R12 2.60858 -0.00801 0.00000 -0.00166 -0.00166 2.60692 R13 2.03901 -0.00431 0.00000 -0.00054 -0.00054 2.03847 R14 2.03346 -0.00149 0.00000 -0.00157 -0.00157 2.03189 R15 2.03107 -0.00171 0.00000 -0.00185 -0.00185 2.02922 R16 4.38653 0.00505 0.00000 -0.10654 -0.10654 4.27999 A1 2.11476 -0.00103 0.00000 -0.00220 -0.00246 2.11230 A2 2.07931 -0.00002 0.00000 -0.00028 0.00025 2.07956 A3 2.01844 0.00110 0.00000 0.00143 0.00118 2.01962 A4 2.10827 0.00630 0.00000 -0.00496 -0.00518 2.10309 A5 2.06562 -0.00385 0.00000 -0.00251 -0.00270 2.06292 A6 2.06562 -0.00385 0.00000 -0.00251 -0.00270 2.06292 A7 1.64154 0.00693 0.00000 0.04298 0.04286 1.68440 A8 2.11476 -0.00103 0.00000 -0.00220 -0.00246 2.11230 A9 2.07931 -0.00002 0.00000 -0.00028 0.00025 2.07956 A10 1.72365 0.00185 0.00000 -0.00063 -0.00070 1.72295 A11 1.70049 -0.00932 0.00000 -0.04186 -0.04186 1.65863 A12 2.01844 0.00110 0.00000 0.00143 0.00118 2.01962 A13 1.64154 0.00693 0.00000 0.04298 0.04286 1.68440 A14 1.70049 -0.00932 0.00000 -0.04186 -0.04186 1.65863 A15 1.72365 0.00185 0.00000 -0.00063 -0.00070 1.72295 A16 2.07931 -0.00002 0.00000 -0.00028 0.00025 2.07956 A17 2.11476 -0.00103 0.00000 -0.00220 -0.00246 2.11230 A18 2.01844 0.00110 0.00000 0.00143 0.00118 2.01962 A19 2.10827 0.00630 0.00000 -0.00496 -0.00518 2.10309 A20 2.06562 -0.00385 0.00000 -0.00251 -0.00270 2.06292 A21 2.06562 -0.00385 0.00000 -0.00251 -0.00270 2.06292 A22 2.07931 -0.00002 0.00000 -0.00028 0.00025 2.07956 A23 2.11476 -0.00103 0.00000 -0.00220 -0.00246 2.11230 A24 2.01844 0.00110 0.00000 0.00143 0.00118 2.01962 A25 1.64154 0.00693 0.00000 0.04298 0.04286 1.68440 A26 1.72365 0.00185 0.00000 -0.00063 -0.00070 1.72295 A27 1.70049 -0.00932 0.00000 -0.04186 -0.04186 1.65863 A28 1.64154 0.00693 0.00000 0.04298 0.04286 1.68440 A29 1.70049 -0.00932 0.00000 -0.04186 -0.04186 1.65863 A30 1.72365 0.00185 0.00000 -0.00063 -0.00070 1.72295 D1 -3.04356 -0.00689 0.00000 -0.04977 -0.04979 -3.09335 D2 0.41630 -0.00124 0.00000 -0.01400 -0.01402 0.40228 D3 -0.31412 -0.00651 0.00000 -0.05232 -0.05234 -0.36646 D4 -3.13745 -0.00085 0.00000 -0.01656 -0.01657 3.12917 D5 -1.44574 0.01328 0.00000 0.07590 0.07591 -1.36983 D6 3.04356 0.00689 0.00000 0.04977 0.04979 3.09335 D7 0.31412 0.00651 0.00000 0.05232 0.05234 0.36646 D8 1.37759 0.00762 0.00000 0.04014 0.04014 1.41773 D9 -0.41630 0.00124 0.00000 0.01400 0.01402 -0.40228 D10 3.13745 0.00085 0.00000 0.01655 0.01657 -3.12917 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09610 -0.00016 0.00000 0.00137 0.00084 2.09694 D13 -2.13633 -0.00085 0.00000 -0.00740 -0.00767 -2.14400 D14 2.13633 0.00085 0.00000 0.00740 0.00767 2.14400 D15 -2.05076 0.00069 0.00000 0.00877 0.00852 -2.04225 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09610 0.00016 0.00000 -0.00137 -0.00084 -2.09694 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05076 -0.00069 0.00000 -0.00877 -0.00852 2.04225 D20 1.44574 -0.01328 0.00000 -0.07590 -0.07591 1.36983 D21 -1.37759 -0.00762 0.00000 -0.04014 -0.04014 -1.41773 D22 -0.31412 -0.00651 0.00000 -0.05232 -0.05234 -0.36646 D23 -3.13745 -0.00085 0.00000 -0.01655 -0.01657 3.12917 D24 -3.04356 -0.00689 0.00000 -0.04977 -0.04979 -3.09335 D25 0.41630 -0.00124 0.00000 -0.01400 -0.01402 0.40228 D26 0.31412 0.00651 0.00000 0.05232 0.05234 0.36646 D27 3.04356 0.00689 0.00000 0.04977 0.04979 3.09335 D28 3.13745 0.00085 0.00000 0.01656 0.01657 -3.12917 D29 -0.41630 0.00124 0.00000 0.01400 0.01402 -0.40228 D30 1.44574 -0.01328 0.00000 -0.07590 -0.07591 1.36983 D31 -1.37759 -0.00762 0.00000 -0.04014 -0.04014 -1.41773 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09610 0.00016 0.00000 -0.00137 -0.00084 -2.09694 D34 2.13633 0.00085 0.00000 0.00740 0.00767 2.14400 D35 -2.13633 -0.00085 0.00000 -0.00740 -0.00767 -2.14400 D36 2.05076 -0.00069 0.00000 -0.00877 -0.00852 2.04225 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09610 -0.00016 0.00000 0.00137 0.00084 2.09694 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05076 0.00069 0.00000 0.00877 0.00852 -2.04225 D41 -1.44574 0.01328 0.00000 0.07590 0.07591 -1.36983 D42 1.37759 0.00762 0.00000 0.04014 0.04014 1.41773 Item Value Threshold Converged? Maximum Force 0.013278 0.000450 NO RMS Force 0.005198 0.000300 NO Maximum Displacement 0.148118 0.001800 NO RMS Displacement 0.043279 0.001200 NO Predicted change in Energy=-8.652145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056670 -0.515773 0.187545 2 6 0 0.032371 0.276472 1.313380 3 6 0 1.202330 0.327950 2.042510 4 6 0 0.911989 -1.635871 3.132806 5 6 0 -0.298065 -1.958542 2.554239 6 6 0 -0.347011 -2.479594 1.277841 7 1 0 -0.948047 -0.528637 -0.411086 8 1 0 -0.882999 0.580498 1.796375 9 1 0 -1.191324 -1.504960 2.954202 10 1 0 0.531215 -2.945577 0.868329 11 1 0 -1.280117 -2.774701 0.835908 12 1 0 0.845740 -0.818182 -0.312782 13 1 0 1.295508 0.974889 2.894489 14 1 0 2.125411 0.039394 1.572641 15 1 0 1.810886 -2.088001 2.753751 16 1 0 0.963439 -1.271174 4.141483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379523 0.000000 3 C 2.395380 1.379523 0.000000 4 C 3.296587 2.782283 2.264871 0.000000 5 C 2.782283 2.577636 2.782283 1.379523 0.000000 6 C 2.264871 2.782283 3.296587 2.395380 1.379523 7 H 1.073815 2.140842 3.373130 4.152695 3.355631 8 H 2.114938 1.078712 2.114938 3.149654 2.713527 9 H 3.149654 2.713527 3.149654 2.114938 1.078712 10 H 2.590951 3.290671 3.541904 2.643516 2.122319 11 H 2.649519 3.355631 4.152695 3.373130 2.140842 12 H 1.075231 2.122319 2.643516 3.541904 3.290671 13 H 3.373130 2.140842 1.073815 2.649519 3.355631 14 H 2.643516 2.122319 1.075231 2.590951 3.290671 15 H 3.541904 3.290671 2.590951 1.075231 2.122319 16 H 4.152695 3.355631 2.649519 1.073815 2.140842 6 7 8 9 10 6 C 0.000000 7 H 2.649519 0.000000 8 H 3.149654 2.471294 0.000000 9 H 2.114938 3.512486 2.405153 0.000000 10 H 1.075231 3.109135 3.910815 3.064863 0.000000 11 H 1.073815 2.590380 3.512486 2.471294 1.819663 12 H 2.590951 1.819663 3.064863 3.910815 2.453519 13 H 4.152695 4.268601 2.471294 3.512486 4.478786 14 H 3.541904 3.701889 3.064863 3.910815 3.456526 15 H 2.643516 4.478786 3.910815 3.064863 2.434710 16 H 3.373130 4.993098 3.512486 2.471294 3.701889 11 12 13 14 15 11 H 0.000000 12 H 3.109135 0.000000 13 H 4.993098 3.701889 0.000000 14 H 4.478786 2.434710 1.819663 0.000000 15 H 3.701889 3.456526 3.109135 2.453519 0.000000 16 H 4.268601 4.478786 2.590380 3.109135 1.819663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197690 1.132435 -0.199885 2 6 0 0.000000 1.288818 0.466574 3 6 0 1.197690 1.132435 -0.199885 4 6 0 1.197690 -1.132435 -0.199885 5 6 0 0.000000 -1.288818 0.466574 6 6 0 -1.197690 -1.132435 -0.199885 7 1 0 -2.134301 1.295190 0.299465 8 1 0 0.000000 1.202577 1.541833 9 1 0 0.000000 -1.202577 1.541833 10 1 0 -1.217355 -1.226760 -1.270790 11 1 0 -2.134301 -1.295190 0.299465 12 1 0 -1.217355 1.226760 -1.270790 13 1 0 2.134301 1.295190 0.299465 14 1 0 1.217355 1.226760 -1.270790 15 1 0 1.217355 -1.226760 -1.270790 16 1 0 2.134301 -1.295190 0.299465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5127165 3.7170217 2.4024796 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5151036044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895732. SCF Done: E(RHF) = -231.589781055 A.U. after 10 cycles Convg = 0.6363D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005980722 -0.003446188 0.008155046 2 6 0.014289852 0.009441466 -0.013993202 3 6 -0.008038873 -0.004825464 0.005122642 4 6 -0.006069668 0.008493909 -0.002272153 5 6 0.009994191 -0.019613673 0.002137949 6 6 -0.004011518 0.009873185 0.000760251 7 1 -0.000172745 -0.001435261 0.001845379 8 1 0.003334298 0.006685916 -0.005304111 9 1 0.001083729 -0.008536559 0.003147270 10 1 -0.001153439 -0.000351464 0.000302482 11 1 0.000379765 0.002301823 -0.000229416 12 1 -0.001000063 0.000685950 -0.000273481 13 1 -0.001048086 -0.002021873 0.000555684 14 1 -0.000478884 0.001035219 0.000494404 15 1 -0.000632261 -0.000002195 0.001070367 16 1 -0.000495576 0.001715210 -0.001519111 ------------------------------------------------------------------- Cartesian Forces: Max 0.019613673 RMS 0.005829111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009891096 RMS 0.003778042 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.04205 0.01619 0.01672 0.02002 0.02753 Eigenvalues --- 0.03876 0.00606 0.04975 0.05595 0.05820 Eigenvalues --- 0.06254 0.06383 0.06815 0.07151 0.07160 Eigenvalues --- 0.07820 0.07884 0.07902 0.07947 0.08886 Eigenvalues --- 0.08936 0.09327 0.14268 0.14984 0.14996 Eigenvalues --- 0.15545 0.18229 0.32640 0.34437 0.34437 Eigenvalues --- 0.34437 0.34438 0.34440 0.34440 0.34440 Eigenvalues --- 0.34496 0.34598 0.38481 0.40362 0.40559 Eigenvalues --- 0.42534 0.581701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00041 0.00000 0.00000 -0.00041 0.00000 R6 R7 R8 R9 R10 1 0.43517 0.00000 0.00000 -0.00041 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00041 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.43517 0.02236 -0.04623 -0.03742 0.00000 A5 A6 A7 A8 A9 1 0.01382 -0.01382 -0.08399 -0.02236 0.04623 A10 A11 A12 A13 A14 1 -0.10645 0.04271 0.03742 -0.08399 0.04271 A15 A16 A17 A18 A19 1 -0.10645 0.04623 -0.02236 0.03742 0.00000 A20 A21 A22 A23 A24 1 -0.01382 0.01382 -0.04623 0.02236 -0.03742 A25 A26 A27 A28 A29 1 0.08399 0.10645 -0.04271 0.08399 -0.04271 A30 D1 D2 D3 D4 1 0.10645 0.23519 0.23793 0.05731 0.06005 D5 D6 D7 D8 D9 1 0.04704 0.23519 0.05731 0.04978 0.23793 D10 D11 D12 D13 D14 1 0.06005 0.00000 0.04087 0.06973 -0.06973 D15 D16 D17 D18 D19 1 -0.02886 0.00000 -0.04087 0.00000 0.02886 D20 D21 D22 D23 D24 1 -0.04704 -0.04978 -0.05731 -0.06005 -0.23519 D25 D26 D27 D28 D29 1 -0.23793 -0.05731 -0.23519 -0.06005 -0.23793 D30 D31 D32 D33 D34 1 0.04704 0.04978 0.00000 0.04087 0.06973 D35 D36 D37 D38 D39 1 -0.06973 -0.02886 0.00000 -0.04087 0.00000 D40 D41 D42 1 0.02886 -0.04704 -0.04978 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8997 Tangent TS vect // Eig F Eigenval 1 R1 0.05435 0.00041 0.00000 0.04205 2 R2 0.00412 0.00000 0.00000 0.01619 3 R3 0.00305 0.00000 -0.01676 0.01672 4 R4 -0.05435 -0.00041 0.00000 0.02002 5 R5 0.00000 0.00000 0.01136 0.02753 6 R6 0.57816 0.43517 0.00000 0.03876 7 R7 -0.00412 0.00000 0.00000 0.00606 8 R8 -0.00305 0.00000 0.00000 0.04975 9 R9 -0.05435 -0.00041 0.00000 0.05595 10 R10 -0.00305 0.00000 0.00000 0.05820 11 R11 -0.00412 0.00000 0.00000 0.06254 12 R12 0.05435 0.00041 -0.00751 0.06383 13 R13 0.00000 0.00000 0.00000 0.06815 14 R14 0.00305 0.00000 0.00000 0.07151 15 R15 0.00412 0.00000 -0.00689 0.07160 16 R16 -0.57816 -0.43517 0.00000 0.07820 17 A1 -0.03175 0.02236 0.00000 0.07884 18 A2 -0.01135 -0.04623 0.00000 0.07902 19 A3 -0.01888 -0.03742 0.00142 0.07947 20 A4 0.00000 0.00000 0.00000 0.08886 21 A5 -0.00907 0.01382 0.00000 0.08936 22 A6 0.00907 -0.01382 0.00361 0.09327 23 A7 -0.10923 -0.08399 0.00000 0.14268 24 A8 0.03175 -0.02236 0.00000 0.14984 25 A9 0.01135 0.04623 0.00000 0.14996 26 A10 -0.03891 -0.10645 -0.00761 0.15545 27 A11 -0.00395 0.04271 0.00000 0.18229 28 A12 0.01888 0.03742 0.00406 0.32640 29 A13 -0.10923 -0.08399 0.00000 0.34437 30 A14 -0.00395 0.04271 0.00000 0.34437 31 A15 -0.03891 -0.10645 0.00000 0.34437 32 A16 0.01135 0.04623 -0.00051 0.34438 33 A17 0.03175 -0.02236 0.00000 0.34440 34 A18 0.01888 0.03742 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00907 -0.01382 -0.00257 0.34496 37 A21 -0.00907 0.01382 0.00000 0.34598 38 A22 -0.01135 -0.04623 0.00000 0.38481 39 A23 -0.03175 0.02236 0.00000 0.40362 40 A24 -0.01888 -0.03742 0.00222 0.40559 41 A25 0.10923 0.08399 0.00000 0.42534 42 A26 0.03891 0.10645 0.02532 0.58170 43 A27 0.00395 -0.04271 0.000001000.00000 44 A28 0.10923 0.08399 0.000001000.00000 45 A29 0.00395 -0.04271 0.000001000.00000 46 A30 0.03891 0.10645 0.000001000.00000 47 D1 0.17016 0.23519 0.000001000.00000 48 D2 0.16836 0.23793 0.000001000.00000 49 D3 -0.00490 0.05731 0.000001000.00000 50 D4 -0.00670 0.06005 0.000001000.00000 51 D5 0.06118 0.04704 0.000001000.00000 52 D6 0.17016 0.23519 0.000001000.00000 53 D7 -0.00490 0.05731 0.000001000.00000 54 D8 0.05938 0.04978 0.000001000.00000 55 D9 0.16836 0.23793 0.000001000.00000 56 D10 -0.00670 0.06005 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00750 0.04087 0.000001000.00000 59 D13 0.00414 0.06973 0.000001000.00000 60 D14 -0.00414 -0.06973 0.000001000.00000 61 D15 -0.01164 -0.02886 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00750 -0.04087 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01164 0.02886 0.000001000.00000 66 D20 -0.06118 -0.04704 0.000001000.00000 67 D21 -0.05938 -0.04978 0.000001000.00000 68 D22 0.00490 -0.05731 0.000001000.00000 69 D23 0.00670 -0.06005 0.000001000.00000 70 D24 -0.17016 -0.23519 0.000001000.00000 71 D25 -0.16836 -0.23793 0.000001000.00000 72 D26 0.00490 -0.05731 0.000001000.00000 73 D27 -0.17016 -0.23519 0.000001000.00000 74 D28 0.00670 -0.06005 0.000001000.00000 75 D29 -0.16836 -0.23793 0.000001000.00000 76 D30 0.06118 0.04704 0.000001000.00000 77 D31 0.05938 0.04978 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00750 0.04087 0.000001000.00000 80 D34 0.00414 0.06973 0.000001000.00000 81 D35 -0.00414 -0.06973 0.000001000.00000 82 D36 -0.01164 -0.02886 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00750 -0.04087 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01164 0.02886 0.000001000.00000 87 D41 -0.06118 -0.04704 0.000001000.00000 88 D42 -0.05938 -0.04978 0.000001000.00000 RFO step: Lambda0=4.205374448D-02 Lambda=-1.48489410D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.03999300 RMS(Int)= 0.00096033 Iteration 2 RMS(Cart)= 0.00147761 RMS(Int)= 0.00019066 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00019066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60692 -0.00467 0.00000 0.00114 0.00114 2.60806 R2 2.02922 -0.00087 0.00000 -0.00076 -0.00076 2.02846 R3 2.03189 -0.00090 0.00000 -0.00115 -0.00115 2.03074 R4 2.60692 -0.00467 0.00000 0.00114 0.00114 2.60806 R5 2.03847 -0.00332 0.00000 -0.00073 -0.00073 2.03774 R6 4.27999 0.00353 0.00000 -0.10426 -0.10425 4.17574 R7 2.02922 -0.00087 0.00000 -0.00076 -0.00076 2.02846 R8 2.03189 -0.00090 0.00000 -0.00115 -0.00115 2.03074 R9 2.60692 -0.00467 0.00000 0.00114 0.00114 2.60806 R10 2.03189 -0.00090 0.00000 -0.00115 -0.00115 2.03074 R11 2.02922 -0.00087 0.00000 -0.00076 -0.00076 2.02846 R12 2.60692 -0.00467 0.00000 0.00114 0.00114 2.60806 R13 2.03847 -0.00332 0.00000 -0.00073 -0.00073 2.03774 R14 2.03189 -0.00090 0.00000 -0.00115 -0.00115 2.03074 R15 2.02922 -0.00087 0.00000 -0.00076 -0.00076 2.02846 R16 4.27999 0.00353 0.00000 -0.10425 -0.10425 4.17574 A1 2.11230 -0.00085 0.00000 -0.00304 -0.00345 2.10885 A2 2.07956 0.00001 0.00000 -0.00171 -0.00135 2.07821 A3 2.01962 0.00053 0.00000 -0.00202 -0.00211 2.01751 A4 2.10309 0.00522 0.00000 -0.00227 -0.00249 2.10060 A5 2.06292 -0.00312 0.00000 -0.00309 -0.00317 2.05976 A6 2.06292 -0.00312 0.00000 -0.00309 -0.00317 2.05976 A7 1.68440 0.00479 0.00000 0.04098 0.04062 1.72502 A8 2.11230 -0.00085 0.00000 -0.00304 -0.00345 2.10885 A9 2.07956 0.00001 0.00000 -0.00172 -0.00135 2.07821 A10 1.72295 0.00195 0.00000 0.00556 0.00562 1.72857 A11 1.65863 -0.00627 0.00000 -0.03173 -0.03162 1.62701 A12 2.01962 0.00053 0.00000 -0.00202 -0.00211 2.01751 A13 1.68440 0.00479 0.00000 0.04098 0.04062 1.72502 A14 1.65863 -0.00627 0.00000 -0.03173 -0.03162 1.62701 A15 1.72295 0.00195 0.00000 0.00556 0.00562 1.72857 A16 2.07956 0.00001 0.00000 -0.00172 -0.00135 2.07821 A17 2.11230 -0.00085 0.00000 -0.00304 -0.00345 2.10885 A18 2.01962 0.00053 0.00000 -0.00202 -0.00211 2.01751 A19 2.10309 0.00522 0.00000 -0.00227 -0.00249 2.10060 A20 2.06292 -0.00312 0.00000 -0.00309 -0.00317 2.05976 A21 2.06292 -0.00312 0.00000 -0.00309 -0.00317 2.05976 A22 2.07956 0.00001 0.00000 -0.00171 -0.00135 2.07821 A23 2.11230 -0.00085 0.00000 -0.00304 -0.00345 2.10885 A24 2.01962 0.00053 0.00000 -0.00202 -0.00211 2.01751 A25 1.68440 0.00479 0.00000 0.04098 0.04062 1.72502 A26 1.72295 0.00195 0.00000 0.00556 0.00562 1.72857 A27 1.65863 -0.00627 0.00000 -0.03173 -0.03162 1.62701 A28 1.68440 0.00479 0.00000 0.04098 0.04062 1.72502 A29 1.65863 -0.00627 0.00000 -0.03173 -0.03162 1.62701 A30 1.72295 0.00195 0.00000 0.00556 0.00562 1.72857 D1 -3.09335 -0.00468 0.00000 -0.04113 -0.04124 -3.13459 D2 0.40228 -0.00078 0.00000 -0.01393 -0.01398 0.38831 D3 -0.36646 -0.00540 0.00000 -0.06026 -0.06027 -0.42672 D4 3.12917 -0.00150 0.00000 -0.03306 -0.03300 3.09617 D5 -1.36983 0.00989 0.00000 0.07359 0.07368 -1.29615 D6 3.09335 0.00468 0.00000 0.04112 0.04124 3.13459 D7 0.36646 0.00540 0.00000 0.06026 0.06027 0.42672 D8 1.41773 0.00599 0.00000 0.04639 0.04642 1.46415 D9 -0.40228 0.00078 0.00000 0.01393 0.01398 -0.38831 D10 -3.12917 0.00150 0.00000 0.03306 0.03300 -3.09617 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09694 -0.00033 0.00000 -0.00067 -0.00107 2.09587 D13 -2.14400 -0.00080 0.00000 -0.00864 -0.00902 -2.15301 D14 2.14400 0.00080 0.00000 0.00864 0.00902 2.15301 D15 -2.04225 0.00047 0.00000 0.00797 0.00795 -2.03430 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09694 0.00033 0.00000 0.00067 0.00107 -2.09587 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04225 -0.00047 0.00000 -0.00797 -0.00795 2.03430 D20 1.36983 -0.00989 0.00000 -0.07359 -0.07368 1.29615 D21 -1.41773 -0.00599 0.00000 -0.04639 -0.04642 -1.46415 D22 -0.36646 -0.00540 0.00000 -0.06026 -0.06027 -0.42672 D23 3.12917 -0.00150 0.00000 -0.03306 -0.03300 3.09617 D24 -3.09335 -0.00468 0.00000 -0.04112 -0.04124 -3.13459 D25 0.40228 -0.00078 0.00000 -0.01393 -0.01398 0.38831 D26 0.36646 0.00540 0.00000 0.06026 0.06027 0.42672 D27 3.09335 0.00468 0.00000 0.04113 0.04124 3.13459 D28 -3.12917 0.00150 0.00000 0.03306 0.03300 -3.09617 D29 -0.40228 0.00078 0.00000 0.01393 0.01398 -0.38831 D30 1.36983 -0.00989 0.00000 -0.07359 -0.07368 1.29615 D31 -1.41773 -0.00599 0.00000 -0.04640 -0.04642 -1.46415 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09694 0.00033 0.00000 0.00067 0.00107 -2.09587 D34 2.14400 0.00080 0.00000 0.00864 0.00902 2.15301 D35 -2.14400 -0.00080 0.00000 -0.00864 -0.00902 -2.15301 D36 2.04225 -0.00047 0.00000 -0.00797 -0.00795 2.03430 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09694 -0.00033 0.00000 -0.00067 -0.00107 2.09587 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04225 0.00047 0.00000 0.00797 0.00795 -2.03430 D41 -1.36983 0.00989 0.00000 0.07359 0.07368 -1.29615 D42 1.41773 0.00599 0.00000 0.04640 0.04642 1.46415 Item Value Threshold Converged? Maximum Force 0.009891 0.000450 NO RMS Force 0.003778 0.000300 NO Maximum Displacement 0.155421 0.001800 NO RMS Displacement 0.039889 0.001200 NO Predicted change in Energy=-6.163853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063164 -0.538263 0.202606 2 6 0 0.044337 0.297284 1.295793 3 6 0 1.195491 0.305229 2.057063 4 6 0 0.912222 -1.610759 3.120802 5 6 0 -0.293290 -1.986366 2.563654 6 6 0 -0.346433 -2.454251 1.266345 7 1 0 -0.952450 -0.546008 -0.398501 8 1 0 -0.865225 0.657728 1.749183 9 1 0 -1.197128 -1.587205 2.995550 10 1 0 0.533252 -2.894257 0.833491 11 1 0 -1.278960 -2.754467 0.827615 12 1 0 0.832002 -0.873567 -0.288378 13 1 0 1.289725 0.956593 2.905040 14 1 0 2.119905 -0.010474 1.609172 15 1 0 1.821156 -2.031164 2.731041 16 1 0 0.963215 -1.251865 4.131156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380128 0.000000 3 C 2.394724 1.380128 0.000000 4 C 3.258450 2.779300 2.209704 0.000000 5 C 2.779300 2.633727 2.779300 1.380128 0.000000 6 C 2.209704 2.779300 3.258450 2.394724 1.380128 7 H 1.073415 2.139009 3.371654 4.122644 3.359090 8 H 2.113196 1.078325 2.113196 3.191660 2.825191 9 H 3.191660 2.825191 3.191660 2.113196 1.078325 10 H 2.510863 3.261701 3.488896 2.650052 2.121534 11 H 2.603912 3.359090 4.122644 3.371654 2.139009 12 H 1.074623 2.121534 2.650052 3.488896 3.261701 13 H 3.371654 2.139009 1.073415 2.603912 3.359090 14 H 2.650052 2.121534 1.074623 2.510863 3.261701 15 H 3.488896 3.261701 2.510863 1.074623 2.121534 16 H 4.122644 3.359090 2.603912 1.073415 2.139009 6 7 8 9 10 6 C 0.000000 7 H 2.603912 0.000000 8 H 3.191660 2.463562 0.000000 9 H 2.113196 3.558587 2.589076 0.000000 10 H 1.074623 3.039636 3.925663 3.062205 0.000000 11 H 1.073415 2.547010 3.558587 2.463562 1.817606 12 H 2.510863 1.817606 3.062205 3.925663 2.330457 13 H 4.122644 4.265976 2.463562 3.558587 4.437636 14 H 3.488896 3.709032 3.062205 3.925663 3.381619 15 H 2.650052 4.437636 3.925663 3.062205 2.450371 16 H 3.371654 4.968481 3.558587 2.463562 3.709032 11 12 13 14 15 11 H 0.000000 12 H 3.039636 0.000000 13 H 4.968481 3.709032 0.000000 14 H 4.437636 2.450371 1.817606 0.000000 15 H 3.709032 3.381619 3.039636 2.330457 0.000000 16 H 4.265976 4.437636 2.547010 3.039636 1.817606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197362 1.104852 -0.195618 2 6 0 0.000000 1.316864 0.457167 3 6 0 1.197362 1.104852 -0.195618 4 6 0 1.197362 -1.104852 -0.195618 5 6 0 0.000000 -1.316864 0.457167 6 6 0 -1.197362 -1.104852 -0.195618 7 1 0 -2.132988 1.273505 0.302760 8 1 0 0.000000 1.294538 1.535261 9 1 0 0.000000 -1.294538 1.535261 10 1 0 -1.225186 -1.165228 -1.268183 11 1 0 -2.132988 -1.273505 0.302760 12 1 0 -1.225186 1.165228 -1.268183 13 1 0 2.132988 1.273505 0.302760 14 1 0 1.225186 1.165228 -1.268183 15 1 0 1.225186 -1.165228 -1.268183 16 1 0 2.132988 -1.273505 0.302760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5261357 3.7700407 2.4202731 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1725641728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895732. SCF Done: E(RHF) = -231.595908843 A.U. after 10 cycles Convg = 0.5807D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005153528 -0.002615158 0.006323206 2 6 0.010999083 0.004957526 -0.009720194 3 6 -0.006485220 -0.003507595 0.004361139 4 6 -0.004954038 0.006849059 -0.001388782 5 6 0.008335782 -0.013056600 0.000281086 6 6 -0.003622347 0.007741497 0.000573285 7 1 -0.000147044 -0.000446443 0.000913641 8 1 0.002885975 0.005200248 -0.004324076 9 1 0.001101375 -0.006870487 0.002377487 10 1 -0.000987117 -0.001431448 0.000623981 11 1 0.000069802 0.001020261 0.000099340 12 1 -0.000559438 0.001461303 -0.000982048 13 1 -0.000644236 -0.000779639 0.000181094 14 1 0.000008010 0.001841580 -0.000145990 15 1 -0.000419669 -0.001051170 0.001460039 16 1 -0.000427391 0.000687065 -0.000633207 ------------------------------------------------------------------- Cartesian Forces: Max 0.013056600 RMS 0.004329197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006864443 RMS 0.002670382 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.04148 0.01550 0.01711 0.02013 0.02782 Eigenvalues --- 0.03975 0.00600 0.05130 0.05519 0.05907 Eigenvalues --- 0.06310 0.06537 0.06778 0.06901 0.07110 Eigenvalues --- 0.07902 0.07973 0.08028 0.08061 0.08703 Eigenvalues --- 0.09158 0.09527 0.14819 0.14853 0.14857 Eigenvalues --- 0.15538 0.18523 0.32556 0.34437 0.34437 Eigenvalues --- 0.34437 0.34438 0.34440 0.34440 0.34440 Eigenvalues --- 0.34497 0.34598 0.38474 0.40381 0.40518 Eigenvalues --- 0.42445 0.578771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00043 0.00000 0.00000 -0.00043 0.00000 R6 R7 R8 R9 R10 1 0.40798 0.00000 0.00000 -0.00043 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00043 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.40798 0.03286 -0.05289 -0.04096 0.00000 A5 A6 A7 A8 A9 1 0.01492 -0.01492 -0.07913 -0.03286 0.05289 A10 A11 A12 A13 A14 1 -0.10780 0.04959 0.04096 -0.07913 0.04959 A15 A16 A17 A18 A19 1 -0.10780 0.05289 -0.03286 0.04096 0.00000 A20 A21 A22 A23 A24 1 -0.01492 0.01492 -0.05289 0.03286 -0.04096 A25 A26 A27 A28 A29 1 0.07913 0.10780 -0.04959 0.07913 -0.04959 A30 D1 D2 D3 D4 1 0.10780 0.23798 0.24117 0.06809 0.07127 D5 D6 D7 D8 D9 1 0.04366 0.23798 0.06809 0.04684 0.24117 D10 D11 D12 D13 D14 1 0.07127 0.00000 0.05240 0.08914 -0.08914 D15 D16 D17 D18 D19 1 -0.03674 0.00000 -0.05240 0.00000 0.03674 D20 D21 D22 D23 D24 1 -0.04366 -0.04684 -0.06809 -0.07127 -0.23798 D25 D26 D27 D28 D29 1 -0.24117 -0.06809 -0.23798 -0.07127 -0.24117 D30 D31 D32 D33 D34 1 0.04366 0.04684 0.00000 0.05240 0.08914 D35 D36 D37 D38 D39 1 -0.08914 -0.03674 0.00000 -0.05240 0.00000 D40 D41 D42 1 0.03674 -0.04366 -0.04684 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8676 Tangent TS vect // Eig F Eigenval 1 R1 0.05419 0.00043 0.00000 0.04148 2 R2 0.00412 0.00000 0.00000 0.01550 3 R3 0.00305 0.00000 -0.01207 0.01711 4 R4 -0.05419 -0.00043 0.00000 0.02013 5 R5 0.00000 0.00000 0.00782 0.02782 6 R6 0.57918 0.40798 0.00000 0.03975 7 R7 -0.00412 0.00000 0.00000 0.00600 8 R8 -0.00305 0.00000 0.00000 0.05130 9 R9 -0.05419 -0.00043 0.00000 0.05519 10 R10 -0.00305 0.00000 0.00000 0.05907 11 R11 -0.00412 0.00000 0.00000 0.06310 12 R12 0.05419 0.00043 -0.00217 0.06537 13 R13 0.00000 0.00000 0.00000 0.06778 14 R14 0.00305 0.00000 0.00000 0.06901 15 R15 0.00412 0.00000 -0.00571 0.07110 16 R16 -0.57918 -0.40798 0.00000 0.07902 17 A1 -0.03496 0.03286 0.00000 0.07973 18 A2 -0.01126 -0.05289 0.00000 0.08028 19 A3 -0.01877 -0.04096 0.00192 0.08061 20 A4 0.00000 0.00000 0.00000 0.08703 21 A5 -0.00855 0.01492 0.00000 0.09158 22 A6 0.00855 -0.01492 0.00233 0.09527 23 A7 -0.10914 -0.07913 0.00000 0.14819 24 A8 0.03496 -0.03286 0.00000 0.14853 25 A9 0.01126 0.05289 0.00000 0.14857 26 A10 -0.03963 -0.10780 -0.00490 0.15538 27 A11 -0.00357 0.04959 0.00000 0.18523 28 A12 0.01877 0.04096 0.00328 0.32556 29 A13 -0.10914 -0.07913 0.00000 0.34437 30 A14 -0.00357 0.04959 0.00000 0.34437 31 A15 -0.03963 -0.10780 0.00000 0.34437 32 A16 0.01126 0.05289 -0.00031 0.34438 33 A17 0.03496 -0.03286 0.00000 0.34440 34 A18 0.01877 0.04096 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00855 -0.01492 -0.00132 0.34497 37 A21 -0.00855 0.01492 0.00000 0.34598 38 A22 -0.01126 -0.05289 0.00000 0.38474 39 A23 -0.03496 0.03286 0.00000 0.40381 40 A24 -0.01877 -0.04096 0.00268 0.40518 41 A25 0.10914 0.07913 0.00000 0.42445 42 A26 0.03963 0.10780 0.01818 0.57877 43 A27 0.00357 -0.04959 0.000001000.00000 44 A28 0.10914 0.07913 0.000001000.00000 45 A29 0.00357 -0.04959 0.000001000.00000 46 A30 0.03963 0.10780 0.000001000.00000 47 D1 0.16926 0.23798 0.000001000.00000 48 D2 0.16743 0.24117 0.000001000.00000 49 D3 -0.00522 0.06809 0.000001000.00000 50 D4 -0.00704 0.07127 0.000001000.00000 51 D5 0.06022 0.04366 0.000001000.00000 52 D6 0.16926 0.23798 0.000001000.00000 53 D7 -0.00522 0.06809 0.000001000.00000 54 D8 0.05839 0.04684 0.000001000.00000 55 D9 0.16743 0.24117 0.000001000.00000 56 D10 -0.00704 0.07127 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00616 0.05240 0.000001000.00000 59 D13 0.00665 0.08914 0.000001000.00000 60 D14 -0.00665 -0.08914 0.000001000.00000 61 D15 -0.01281 -0.03674 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00616 -0.05240 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01281 0.03674 0.000001000.00000 66 D20 -0.06022 -0.04366 0.000001000.00000 67 D21 -0.05839 -0.04684 0.000001000.00000 68 D22 0.00522 -0.06809 0.000001000.00000 69 D23 0.00704 -0.07127 0.000001000.00000 70 D24 -0.16926 -0.23798 0.000001000.00000 71 D25 -0.16743 -0.24117 0.000001000.00000 72 D26 0.00522 -0.06809 0.000001000.00000 73 D27 -0.16926 -0.23798 0.000001000.00000 74 D28 0.00704 -0.07127 0.000001000.00000 75 D29 -0.16743 -0.24117 0.000001000.00000 76 D30 0.06022 0.04366 0.000001000.00000 77 D31 0.05839 0.04684 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00616 0.05240 0.000001000.00000 80 D34 0.00665 0.08914 0.000001000.00000 81 D35 -0.00665 -0.08914 0.000001000.00000 82 D36 -0.01281 -0.03674 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00616 -0.05240 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01281 0.03674 0.000001000.00000 87 D41 -0.06022 -0.04366 0.000001000.00000 88 D42 -0.05839 -0.04684 0.000001000.00000 RFO step: Lambda0=4.148047486D-02 Lambda=-8.65839256D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.03482272 RMS(Int)= 0.00087525 Iteration 2 RMS(Cart)= 0.00132593 RMS(Int)= 0.00019172 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00019172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60806 -0.00299 0.00000 0.00175 0.00175 2.60981 R2 2.02846 -0.00039 0.00000 -0.00013 -0.00013 2.02833 R3 2.03074 -0.00047 0.00000 -0.00068 -0.00068 2.03006 R4 2.60806 -0.00299 0.00000 0.00175 0.00175 2.60981 R5 2.03774 -0.00251 0.00000 -0.00043 -0.00043 2.03731 R6 4.17574 0.00352 0.00000 -0.09234 -0.09233 4.08341 R7 2.02846 -0.00039 0.00000 -0.00013 -0.00013 2.02833 R8 2.03074 -0.00047 0.00000 -0.00068 -0.00068 2.03006 R9 2.60806 -0.00299 0.00000 0.00175 0.00175 2.60981 R10 2.03074 -0.00047 0.00000 -0.00068 -0.00068 2.03006 R11 2.02846 -0.00039 0.00000 -0.00013 -0.00013 2.02833 R12 2.60806 -0.00299 0.00000 0.00175 0.00175 2.60981 R13 2.03774 -0.00251 0.00000 -0.00043 -0.00043 2.03731 R14 2.03074 -0.00047 0.00000 -0.00068 -0.00068 2.03006 R15 2.02846 -0.00039 0.00000 -0.00013 -0.00013 2.02833 R16 4.17574 0.00352 0.00000 -0.09233 -0.09233 4.08341 A1 2.10885 -0.00074 0.00000 -0.00528 -0.00581 2.10304 A2 2.07821 -0.00007 0.00000 -0.00354 -0.00349 2.07471 A3 2.01751 0.00021 0.00000 -0.00498 -0.00507 2.01245 A4 2.10060 0.00407 0.00000 -0.00254 -0.00276 2.09784 A5 2.05976 -0.00237 0.00000 -0.00204 -0.00204 2.05772 A6 2.05976 -0.00237 0.00000 -0.00204 -0.00204 2.05772 A7 1.72502 0.00298 0.00000 0.03773 0.03732 1.76234 A8 2.10885 -0.00074 0.00000 -0.00528 -0.00581 2.10304 A9 2.07821 -0.00007 0.00000 -0.00354 -0.00349 2.07471 A10 1.72857 0.00187 0.00000 0.01011 0.01025 1.73882 A11 1.62701 -0.00359 0.00000 -0.01674 -0.01658 1.61043 A12 2.01751 0.00021 0.00000 -0.00498 -0.00507 2.01245 A13 1.72502 0.00298 0.00000 0.03773 0.03732 1.76234 A14 1.62701 -0.00359 0.00000 -0.01674 -0.01658 1.61043 A15 1.72857 0.00187 0.00000 0.01011 0.01025 1.73882 A16 2.07821 -0.00007 0.00000 -0.00354 -0.00349 2.07471 A17 2.10885 -0.00074 0.00000 -0.00528 -0.00581 2.10304 A18 2.01751 0.00021 0.00000 -0.00498 -0.00507 2.01245 A19 2.10060 0.00407 0.00000 -0.00254 -0.00276 2.09784 A20 2.05976 -0.00237 0.00000 -0.00204 -0.00204 2.05772 A21 2.05976 -0.00237 0.00000 -0.00204 -0.00204 2.05772 A22 2.07821 -0.00007 0.00000 -0.00354 -0.00349 2.07471 A23 2.10885 -0.00074 0.00000 -0.00528 -0.00581 2.10304 A24 2.01751 0.00021 0.00000 -0.00498 -0.00507 2.01245 A25 1.72502 0.00298 0.00000 0.03773 0.03732 1.76234 A26 1.72857 0.00187 0.00000 0.01011 0.01025 1.73882 A27 1.62701 -0.00359 0.00000 -0.01674 -0.01658 1.61043 A28 1.72502 0.00298 0.00000 0.03773 0.03732 1.76234 A29 1.62701 -0.00359 0.00000 -0.01674 -0.01658 1.61043 A30 1.72857 0.00187 0.00000 0.01011 0.01025 1.73882 D1 -3.13459 -0.00287 0.00000 -0.03359 -0.03378 3.11482 D2 0.38831 -0.00040 0.00000 -0.01399 -0.01409 0.37422 D3 -0.42672 -0.00439 0.00000 -0.07090 -0.07086 -0.49758 D4 3.09617 -0.00192 0.00000 -0.05129 -0.05117 3.04500 D5 -1.29615 0.00686 0.00000 0.06921 0.06931 -1.22683 D6 3.13459 0.00287 0.00000 0.03358 0.03378 -3.11482 D7 0.42672 0.00439 0.00000 0.07089 0.07086 0.49758 D8 1.46415 0.00440 0.00000 0.04961 0.04963 1.51377 D9 -0.38831 0.00040 0.00000 0.01398 0.01409 -0.37422 D10 -3.09617 0.00192 0.00000 0.05129 0.05117 -3.04500 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09587 -0.00037 0.00000 -0.00133 -0.00156 2.09431 D13 -2.15301 -0.00063 0.00000 -0.00843 -0.00879 -2.16181 D14 2.15301 0.00063 0.00000 0.00843 0.00879 2.16181 D15 -2.03430 0.00026 0.00000 0.00710 0.00723 -2.02707 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09587 0.00037 0.00000 0.00133 0.00156 -2.09431 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03430 -0.00026 0.00000 -0.00710 -0.00723 2.02707 D20 1.29615 -0.00686 0.00000 -0.06921 -0.06931 1.22683 D21 -1.46415 -0.00440 0.00000 -0.04961 -0.04963 -1.51377 D22 -0.42672 -0.00439 0.00000 -0.07089 -0.07086 -0.49758 D23 3.09617 -0.00192 0.00000 -0.05129 -0.05117 3.04500 D24 -3.13459 -0.00287 0.00000 -0.03358 -0.03378 3.11482 D25 0.38831 -0.00040 0.00000 -0.01398 -0.01409 0.37422 D26 0.42672 0.00439 0.00000 0.07090 0.07086 0.49758 D27 3.13459 0.00287 0.00000 0.03359 0.03378 -3.11482 D28 -3.09617 0.00192 0.00000 0.05129 0.05117 -3.04500 D29 -0.38831 0.00040 0.00000 0.01399 0.01409 -0.37422 D30 1.29615 -0.00686 0.00000 -0.06921 -0.06931 1.22683 D31 -1.46415 -0.00440 0.00000 -0.04961 -0.04963 -1.51377 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09587 0.00037 0.00000 0.00133 0.00156 -2.09431 D34 2.15301 0.00063 0.00000 0.00842 0.00879 2.16181 D35 -2.15301 -0.00063 0.00000 -0.00842 -0.00879 -2.16181 D36 2.03430 -0.00026 0.00000 -0.00710 -0.00723 2.02707 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09587 -0.00037 0.00000 -0.00133 -0.00156 2.09431 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03430 0.00026 0.00000 0.00710 0.00723 -2.02707 D41 -1.29615 0.00686 0.00000 0.06921 0.06931 -1.22683 D42 1.46415 0.00440 0.00000 0.04961 0.04963 1.51377 Item Value Threshold Converged? Maximum Force 0.006864 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.158807 0.001800 NO RMS Displacement 0.034717 0.001200 NO Predicted change in Energy=-3.928702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069639 -0.557961 0.216149 2 6 0 0.058187 0.315861 1.277943 3 6 0 1.188863 0.285428 2.070380 4 6 0 0.911857 -1.588195 3.110599 5 6 0 -0.286228 -2.013703 2.571295 6 6 0 -0.346645 -2.431585 1.256367 7 1 0 -0.956909 -0.555107 -0.387854 8 1 0 -0.842328 0.732413 1.699673 9 1 0 -1.197697 -1.671242 3.034160 10 1 0 0.530365 -2.859649 0.807307 11 1 0 -1.279935 -2.740005 0.825182 12 1 0 0.818284 -0.912213 -0.273892 13 1 0 1.282432 0.945594 2.911510 14 1 0 2.116283 -0.042354 1.638533 15 1 0 1.828364 -1.989791 2.719732 16 1 0 0.959405 -1.239303 4.124545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381054 0.000000 3 C 2.394432 1.381054 0.000000 4 C 3.225300 2.777195 2.160846 0.000000 5 C 2.777195 2.686680 2.777195 1.381054 0.000000 6 C 2.160846 2.777195 3.225300 2.394432 1.381054 7 H 1.073347 2.136324 3.369532 4.098625 3.366583 8 H 2.112571 1.078099 2.112571 3.233125 2.934301 9 H 3.233125 2.934301 3.233125 2.112571 1.078099 10 H 2.450968 3.244737 3.452606 2.658436 2.119930 11 H 2.568473 3.366583 4.098625 3.369532 2.136324 12 H 1.074263 2.119930 2.658436 3.452606 3.244737 13 H 3.369532 2.136324 1.073347 2.568473 3.366583 14 H 2.658436 2.119930 1.074263 2.450968 3.244737 15 H 3.452606 3.244737 2.450968 1.074263 2.119930 16 H 4.098625 3.366583 2.568473 1.073347 2.136324 6 7 8 9 10 6 C 0.000000 7 H 2.568473 0.000000 8 H 3.233125 2.455321 0.000000 9 H 2.112571 3.607481 2.772129 0.000000 10 H 1.074263 2.991874 3.947596 3.058984 0.000000 11 H 1.073347 2.519837 3.607481 2.455321 1.814337 12 H 2.450968 1.814337 3.058984 3.947596 2.245974 13 H 4.098625 4.260581 2.455321 3.607481 4.412840 14 H 3.452606 3.716674 3.058984 3.947596 3.338147 15 H 2.658436 4.412840 3.947596 3.058984 2.469580 16 H 3.369532 4.949963 3.607481 2.455321 3.716674 11 12 13 14 15 11 H 0.000000 12 H 2.991874 0.000000 13 H 4.949963 3.716674 0.000000 14 H 4.412840 2.469580 1.814337 0.000000 15 H 3.716674 3.338147 2.991874 2.245974 0.000000 16 H 4.260581 4.412840 2.519837 2.991874 1.814337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197216 1.080423 -0.190617 2 6 0 0.000000 1.343340 0.445669 3 6 0 1.197216 1.080423 -0.190617 4 6 0 1.197216 -1.080423 -0.190617 5 6 0 0.000000 -1.343340 0.445669 6 6 0 -1.197216 -1.080423 -0.190617 7 1 0 -2.130291 1.259919 0.308610 8 1 0 0.000000 1.386065 1.522921 9 1 0 0.000000 -1.386065 1.522921 10 1 0 -1.234790 -1.122987 -1.263378 11 1 0 -2.130291 -1.259919 0.308610 12 1 0 -1.234790 1.122987 -1.263378 13 1 0 2.130291 1.259919 0.308610 14 1 0 1.234790 1.122987 -1.263378 15 1 0 1.234790 -1.122987 -1.263378 16 1 0 2.130291 -1.259919 0.308610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5432277 3.8086289 2.4304441 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6744193670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895732. SCF Done: E(RHF) = -231.599838435 A.U. after 10 cycles Convg = 0.5283D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004057358 -0.000832334 0.003542722 2 6 0.007335749 0.001392784 -0.005612413 3 6 -0.004391383 -0.001056182 0.003050581 4 6 -0.003635741 0.004054853 0.000212980 5 6 0.006092316 -0.007017591 -0.000943048 6 6 -0.003301716 0.004278702 0.000705121 7 1 -0.000143359 0.000086275 0.000255416 8 1 0.002473191 0.003513073 -0.003276508 9 1 0.001206525 -0.005054449 0.001480103 10 1 -0.000729283 -0.001736604 0.000619542 11 1 -0.000126302 0.000201642 0.000191365 12 1 -0.000242788 0.001553971 -0.001207356 13 1 -0.000304014 -0.000021389 0.000018712 14 1 0.000298808 0.001916924 -0.000409388 15 1 -0.000187687 -0.001373652 0.001417510 16 1 -0.000286958 0.000093978 -0.000045339 ------------------------------------------------------------------- Cartesian Forces: Max 0.007335749 RMS 0.002768176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004152382 RMS 0.001787269 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.04085 0.01483 0.01671 0.02021 0.02841 Eigenvalues --- 0.04071 0.00595 0.05222 0.05447 0.06076 Eigenvalues --- 0.06370 0.06389 0.06682 0.06750 0.07191 Eigenvalues --- 0.07929 0.08069 0.08134 0.08201 0.08587 Eigenvalues --- 0.09448 0.09734 0.14744 0.14764 0.15343 Eigenvalues --- 0.15585 0.18797 0.32463 0.34437 0.34437 Eigenvalues --- 0.34437 0.34438 0.34440 0.34440 0.34440 Eigenvalues --- 0.34498 0.34598 0.38483 0.40419 0.40475 Eigenvalues --- 0.42344 0.575201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00037 0.00000 0.00000 -0.00037 0.00000 R6 R7 R8 R9 R10 1 0.37551 0.00000 0.00000 -0.00037 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00037 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.37551 0.04267 -0.06016 -0.04359 0.00000 A5 A6 A7 A8 A9 1 0.01572 -0.01572 -0.07325 -0.04267 0.06016 A10 A11 A12 A13 A14 1 -0.10812 0.05835 0.04359 -0.07325 0.05835 A15 A16 A17 A18 A19 1 -0.10812 0.06016 -0.04267 0.04359 0.00000 A20 A21 A22 A23 A24 1 -0.01572 0.01572 -0.06016 0.04267 -0.04359 A25 A26 A27 A28 A29 1 0.07325 0.10812 -0.05835 0.07325 -0.05835 A30 D1 D2 D3 D4 1 0.10812 0.23932 0.24285 0.08215 0.08568 D5 D6 D7 D8 D9 1 0.03966 0.23932 0.08215 0.04319 0.24285 D10 D11 D12 D13 D14 1 0.08568 0.00000 0.06486 0.10780 -0.10780 D15 D16 D17 D18 D19 1 -0.04294 0.00000 -0.06486 0.00000 0.04294 D20 D21 D22 D23 D24 1 -0.03966 -0.04319 -0.08215 -0.08568 -0.23932 D25 D26 D27 D28 D29 1 -0.24285 -0.08215 -0.23932 -0.08568 -0.24285 D30 D31 D32 D33 D34 1 0.03966 0.04319 0.00000 0.06486 0.10780 D35 D36 D37 D38 D39 1 -0.10780 -0.04294 0.00000 -0.06486 0.00000 D40 D41 D42 1 0.04294 -0.03966 -0.04319 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8262 Tangent TS vect // Eig F Eigenval 1 R1 0.05396 0.00037 0.00000 0.04085 2 R2 0.00412 0.00000 0.00000 0.01483 3 R3 0.00305 0.00000 -0.00760 0.01671 4 R4 -0.05396 -0.00037 0.00000 0.02021 5 R5 0.00000 0.00000 0.00457 0.02841 6 R6 0.58022 0.37551 0.00000 0.04071 7 R7 -0.00412 0.00000 0.00000 0.00595 8 R8 -0.00305 0.00000 0.00000 0.05222 9 R9 -0.05396 -0.00037 0.00000 0.05447 10 R10 -0.00305 0.00000 0.00000 0.06076 11 R11 -0.00412 0.00000 0.00000 0.06370 12 R12 0.05396 0.00037 0.00009 0.06389 13 R13 0.00000 0.00000 0.00000 0.06682 14 R14 0.00305 0.00000 0.00000 0.06750 15 R15 0.00412 0.00000 -0.00240 0.07191 16 R16 -0.58022 -0.37551 0.00000 0.07929 17 A1 -0.03880 0.04267 0.00000 0.08069 18 A2 -0.01250 -0.06016 0.00000 0.08134 19 A3 -0.01954 -0.04359 0.00118 0.08201 20 A4 0.00000 0.00000 0.00000 0.08587 21 A5 -0.00795 0.01572 0.00000 0.09448 22 A6 0.00795 -0.01572 0.00162 0.09734 23 A7 -0.10922 -0.07325 0.00000 0.14744 24 A8 0.03880 -0.04267 0.00000 0.14764 25 A9 0.01250 0.06016 0.00000 0.15343 26 A10 -0.04048 -0.10812 -0.00233 0.15585 27 A11 -0.00326 0.05835 0.00000 0.18797 28 A12 0.01954 0.04359 0.00298 0.32463 29 A13 -0.10922 -0.07325 0.00000 0.34437 30 A14 -0.00326 0.05835 0.00000 0.34437 31 A15 -0.04048 -0.10812 0.00000 0.34437 32 A16 0.01250 0.06016 -0.00019 0.34438 33 A17 0.03880 -0.04267 0.00000 0.34440 34 A18 0.01954 0.04359 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00795 -0.01572 -0.00042 0.34498 37 A21 -0.00795 0.01572 0.00000 0.34598 38 A22 -0.01250 -0.06016 0.00000 0.38483 39 A23 -0.03880 0.04267 0.00000 0.40419 40 A24 -0.01954 -0.04359 0.00382 0.40475 41 A25 0.10922 0.07325 0.00000 0.42344 42 A26 0.04048 0.10812 0.01279 0.57520 43 A27 0.00326 -0.05835 0.000001000.00000 44 A28 0.10922 0.07325 0.000001000.00000 45 A29 0.00326 -0.05835 0.000001000.00000 46 A30 0.04048 0.10812 0.000001000.00000 47 D1 0.16803 0.23932 0.000001000.00000 48 D2 0.16625 0.24285 0.000001000.00000 49 D3 -0.00541 0.08215 0.000001000.00000 50 D4 -0.00719 0.08568 0.000001000.00000 51 D5 0.05913 0.03966 0.000001000.00000 52 D6 0.16803 0.23932 0.000001000.00000 53 D7 -0.00541 0.08215 0.000001000.00000 54 D8 0.05735 0.04319 0.000001000.00000 55 D9 0.16625 0.24285 0.000001000.00000 56 D10 -0.00719 0.08568 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00514 0.06486 0.000001000.00000 59 D13 0.00899 0.10780 0.000001000.00000 60 D14 -0.00899 -0.10780 0.000001000.00000 61 D15 -0.01414 -0.04294 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00514 -0.06486 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01414 0.04294 0.000001000.00000 66 D20 -0.05913 -0.03966 0.000001000.00000 67 D21 -0.05735 -0.04319 0.000001000.00000 68 D22 0.00541 -0.08215 0.000001000.00000 69 D23 0.00719 -0.08568 0.000001000.00000 70 D24 -0.16803 -0.23932 0.000001000.00000 71 D25 -0.16625 -0.24285 0.000001000.00000 72 D26 0.00541 -0.08215 0.000001000.00000 73 D27 -0.16803 -0.23932 0.000001000.00000 74 D28 0.00719 -0.08568 0.000001000.00000 75 D29 -0.16625 -0.24285 0.000001000.00000 76 D30 0.05913 0.03966 0.000001000.00000 77 D31 0.05735 0.04319 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00514 0.06486 0.000001000.00000 80 D34 0.00899 0.10780 0.000001000.00000 81 D35 -0.00899 -0.10780 0.000001000.00000 82 D36 -0.01414 -0.04294 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00514 -0.06486 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01414 0.04294 0.000001000.00000 87 D41 -0.05913 -0.03966 0.000001000.00000 88 D42 -0.05735 -0.04319 0.000001000.00000 RFO step: Lambda0=4.084798932D-02 Lambda=-3.93755342D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.03014294 RMS(Int)= 0.00075740 Iteration 2 RMS(Cart)= 0.00107509 RMS(Int)= 0.00021716 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00021716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60981 -0.00137 0.00000 0.00375 0.00375 2.61357 R2 2.02833 -0.00002 0.00000 0.00069 0.00069 2.02903 R3 2.03006 -0.00016 0.00000 -0.00014 -0.00014 2.02992 R4 2.60981 -0.00137 0.00000 0.00375 0.00375 2.61357 R5 2.03731 -0.00199 0.00000 -0.00078 -0.00078 2.03653 R6 4.08341 0.00378 0.00000 -0.07690 -0.07690 4.00650 R7 2.02833 -0.00002 0.00000 0.00069 0.00069 2.02903 R8 2.03006 -0.00016 0.00000 -0.00014 -0.00014 2.02992 R9 2.60981 -0.00137 0.00000 0.00375 0.00375 2.61357 R10 2.03006 -0.00016 0.00000 -0.00014 -0.00014 2.02992 R11 2.02833 -0.00002 0.00000 0.00069 0.00069 2.02903 R12 2.60981 -0.00137 0.00000 0.00375 0.00375 2.61357 R13 2.03731 -0.00199 0.00000 -0.00078 -0.00078 2.03653 R14 2.03006 -0.00016 0.00000 -0.00014 -0.00014 2.02992 R15 2.02833 -0.00002 0.00000 0.00069 0.00069 2.02903 R16 4.08341 0.00378 0.00000 -0.07690 -0.07690 4.00650 A1 2.10304 -0.00055 0.00000 -0.00715 -0.00765 2.09539 A2 2.07471 -0.00011 0.00000 -0.00480 -0.00504 2.06967 A3 2.01245 0.00000 0.00000 -0.00784 -0.00808 2.00437 A4 2.09784 0.00376 0.00000 0.00262 0.00237 2.10021 A5 2.05772 -0.00202 0.00000 -0.00264 -0.00255 2.05517 A6 2.05772 -0.00202 0.00000 -0.00264 -0.00255 2.05517 A7 1.76234 0.00135 0.00000 0.03123 0.03071 1.79305 A8 2.10304 -0.00055 0.00000 -0.00715 -0.00765 2.09539 A9 2.07471 -0.00011 0.00000 -0.00480 -0.00504 2.06967 A10 1.73882 0.00159 0.00000 0.01239 0.01264 1.75146 A11 1.61043 -0.00157 0.00000 -0.00137 -0.00119 1.60923 A12 2.01245 0.00000 0.00000 -0.00784 -0.00808 2.00437 A13 1.76234 0.00135 0.00000 0.03123 0.03071 1.79305 A14 1.61043 -0.00157 0.00000 -0.00137 -0.00119 1.60923 A15 1.73882 0.00159 0.00000 0.01239 0.01264 1.75146 A16 2.07471 -0.00011 0.00000 -0.00480 -0.00504 2.06967 A17 2.10304 -0.00055 0.00000 -0.00715 -0.00765 2.09539 A18 2.01245 0.00000 0.00000 -0.00784 -0.00808 2.00437 A19 2.09784 0.00376 0.00000 0.00262 0.00237 2.10021 A20 2.05772 -0.00202 0.00000 -0.00264 -0.00255 2.05517 A21 2.05772 -0.00202 0.00000 -0.00264 -0.00255 2.05517 A22 2.07471 -0.00011 0.00000 -0.00480 -0.00504 2.06967 A23 2.10304 -0.00055 0.00000 -0.00715 -0.00765 2.09539 A24 2.01245 0.00000 0.00000 -0.00784 -0.00808 2.00437 A25 1.76234 0.00135 0.00000 0.03123 0.03071 1.79305 A26 1.73882 0.00159 0.00000 0.01239 0.01264 1.75146 A27 1.61043 -0.00157 0.00000 -0.00137 -0.00119 1.60923 A28 1.76234 0.00135 0.00000 0.03123 0.03071 1.79305 A29 1.61043 -0.00157 0.00000 -0.00137 -0.00119 1.60923 A30 1.73882 0.00159 0.00000 0.01239 0.01264 1.75146 D1 3.11482 -0.00149 0.00000 -0.02724 -0.02752 3.08730 D2 0.37422 -0.00024 0.00000 -0.01935 -0.01951 0.35471 D3 -0.49758 -0.00306 0.00000 -0.07633 -0.07626 -0.57385 D4 3.04500 -0.00182 0.00000 -0.06845 -0.06825 2.97675 D5 -1.22683 0.00415 0.00000 0.06094 0.06109 -1.16574 D6 -3.11482 0.00149 0.00000 0.02724 0.02752 -3.08730 D7 0.49758 0.00306 0.00000 0.07634 0.07626 0.57385 D8 1.51377 0.00291 0.00000 0.05305 0.05307 1.56685 D9 -0.37422 0.00024 0.00000 0.01935 0.01951 -0.35471 D10 -3.04500 0.00182 0.00000 0.06845 0.06825 -2.97675 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09431 -0.00029 0.00000 -0.00036 -0.00043 2.09388 D13 -2.16181 -0.00042 0.00000 -0.00708 -0.00733 -2.16913 D14 2.16181 0.00042 0.00000 0.00708 0.00733 2.16913 D15 -2.02707 0.00013 0.00000 0.00672 0.00689 -2.02017 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09431 0.00029 0.00000 0.00036 0.00043 -2.09388 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02707 -0.00013 0.00000 -0.00672 -0.00689 2.02017 D20 1.22683 -0.00415 0.00000 -0.06094 -0.06109 1.16574 D21 -1.51377 -0.00291 0.00000 -0.05305 -0.05307 -1.56685 D22 -0.49758 -0.00306 0.00000 -0.07634 -0.07626 -0.57385 D23 3.04500 -0.00182 0.00000 -0.06845 -0.06825 2.97675 D24 3.11482 -0.00149 0.00000 -0.02724 -0.02752 3.08730 D25 0.37422 -0.00024 0.00000 -0.01935 -0.01951 0.35471 D26 0.49758 0.00306 0.00000 0.07633 0.07626 0.57385 D27 -3.11482 0.00149 0.00000 0.02724 0.02752 -3.08730 D28 -3.04500 0.00182 0.00000 0.06845 0.06825 -2.97675 D29 -0.37422 0.00024 0.00000 0.01935 0.01951 -0.35471 D30 1.22683 -0.00415 0.00000 -0.06094 -0.06109 1.16574 D31 -1.51377 -0.00291 0.00000 -0.05305 -0.05307 -1.56685 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09431 0.00029 0.00000 0.00036 0.00043 -2.09388 D34 2.16181 0.00042 0.00000 0.00708 0.00733 2.16913 D35 -2.16181 -0.00042 0.00000 -0.00708 -0.00733 -2.16913 D36 2.02707 -0.00013 0.00000 -0.00672 -0.00689 2.02017 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09431 -0.00029 0.00000 -0.00036 -0.00043 2.09388 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02707 0.00013 0.00000 0.00672 0.00689 -2.02017 D41 -1.22683 0.00415 0.00000 0.06094 0.06109 -1.16574 D42 1.51377 0.00291 0.00000 0.05305 0.05307 1.56685 Item Value Threshold Converged? Maximum Force 0.004152 0.000450 NO RMS Force 0.001787 0.000300 NO Maximum Displacement 0.154115 0.001800 NO RMS Displacement 0.030097 0.001200 NO Predicted change in Energy=-2.027585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077026 -0.575055 0.225661 2 6 0 0.073892 0.329172 1.261229 3 6 0 1.184143 0.270122 2.083822 4 6 0 0.912354 -1.568216 3.104450 5 6 0 -0.276061 -2.037851 2.575378 6 6 0 -0.348815 -2.413392 1.246289 7 1 0 -0.964129 -0.557087 -0.378978 8 1 0 -0.814281 0.799686 1.650037 9 1 0 -1.191653 -1.752796 3.067152 10 1 0 0.520404 -2.845112 0.785901 11 1 0 -1.285382 -2.729993 0.827400 12 1 0 0.802776 -0.935190 -0.274470 13 1 0 1.272708 0.941937 2.916698 14 1 0 2.118321 -0.053573 1.663807 15 1 0 1.835949 -1.963495 2.724178 16 1 0 0.951455 -1.230969 4.123075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383041 0.000000 3 C 2.399507 1.383041 0.000000 4 C 3.201979 2.774989 2.120150 0.000000 5 C 2.774989 2.729882 2.774989 1.383041 0.000000 6 C 2.120150 2.774989 3.201979 2.399507 1.383041 7 H 1.073714 2.133827 3.371161 4.083851 3.375548 8 H 2.112417 1.077686 2.112417 3.271627 3.032747 9 H 3.271627 3.032747 3.271627 2.112417 1.077686 10 H 2.413287 3.240584 3.439452 2.675772 2.118550 11 H 2.542828 3.375548 4.083851 3.371161 2.133827 12 H 1.074188 2.118550 2.675772 3.439452 3.240584 13 H 3.371161 2.133827 1.073714 2.542828 3.375548 14 H 2.675772 2.118550 1.074188 2.413287 3.240584 15 H 3.439452 3.240584 2.413287 1.074188 2.118550 16 H 4.083851 3.375548 2.542828 1.073714 2.133827 6 7 8 9 10 6 C 0.000000 7 H 2.542828 0.000000 8 H 3.271627 2.445442 0.000000 9 H 2.112417 3.654764 2.943772 0.000000 10 H 1.074188 2.965778 3.976515 3.054242 0.000000 11 H 1.073714 2.506007 3.654764 2.445442 1.809927 12 H 2.413287 1.809927 3.054242 3.976515 2.202708 13 H 4.083851 4.255819 2.445442 3.654764 4.409988 14 H 3.439452 3.732023 3.054242 3.976515 3.334179 15 H 2.675772 4.409988 3.976515 3.054242 2.502963 16 H 3.371161 4.938832 3.654764 2.445442 3.732023 11 12 13 14 15 11 H 0.000000 12 H 2.965778 0.000000 13 H 4.938832 3.732023 0.000000 14 H 4.409988 2.502963 1.809927 0.000000 15 H 3.732023 3.334179 2.965778 2.202708 0.000000 16 H 4.255819 4.409988 2.506007 2.965778 1.809927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199753 1.060075 0.184958 2 6 0 0.000000 1.364941 -0.431850 3 6 0 -1.199753 1.060075 0.184958 4 6 0 -1.199753 -1.060075 0.184958 5 6 0 0.000000 -1.364941 -0.431850 6 6 0 1.199753 -1.060075 0.184958 7 1 0 2.127909 1.253003 -0.319193 8 1 0 0.000000 1.471886 -1.504217 9 1 0 0.000000 -1.471886 -1.504217 10 1 0 1.251482 -1.101354 1.257105 11 1 0 2.127909 -1.253003 -0.319193 12 1 0 1.251482 1.101354 1.257105 13 1 0 -2.127909 1.253003 -0.319193 14 1 0 -1.251482 1.101354 1.257105 15 1 0 -1.251482 -1.101354 1.257105 16 1 0 -2.127909 -1.253003 -0.319193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5483484 3.8375437 2.4308867 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9036843090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895732. SCF Done: E(RHF) = -231.601911327 A.U. after 12 cycles Convg = 0.2530D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002160984 0.001811964 0.001102436 2 6 0.003983867 -0.000587160 -0.002436858 3 6 -0.002535357 0.001561076 0.000550847 4 6 -0.002731079 0.000237245 0.001285826 5 6 0.003682694 -0.002624243 -0.001305888 6 6 -0.002356706 0.000488133 0.001837414 7 1 -0.000109009 0.000365827 0.000037479 8 1 0.001684238 0.001622785 -0.001881240 9 1 0.001035936 -0.002762223 0.000553276 10 1 -0.000267355 -0.001037308 0.000204024 11 1 -0.000182126 -0.000128728 0.000312052 12 1 -0.000002785 0.000752199 -0.000789494 13 1 -0.000214742 0.000294970 -0.000118304 14 1 0.000362919 0.000997277 -0.000250678 15 1 0.000098349 -0.000792230 0.000742840 16 1 -0.000287860 -0.000199585 0.000156268 ------------------------------------------------------------------- Cartesian Forces: Max 0.003983867 RMS 0.001474402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003932132 RMS 0.001125881 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00591 0.01425 0.01713 0.02020 0.02873 Eigenvalues --- 0.04027 0.04145 0.05278 0.05386 0.06185 Eigenvalues --- 0.06205 0.06427 0.06590 0.06757 0.07193 Eigenvalues --- 0.07902 0.08150 0.08217 0.08308 0.08590 Eigenvalues --- 0.09715 0.09918 0.14709 0.14740 0.15629 Eigenvalues --- 0.15782 0.19054 0.32361 0.34437 0.34437 Eigenvalues --- 0.34437 0.34438 0.34440 0.34440 0.34440 Eigenvalues --- 0.34500 0.34598 0.38492 0.40394 0.40482 Eigenvalues --- 0.42250 0.570771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00321 0.00000 0.00000 -0.00321 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00321 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00321 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01148 0.00969 -0.00127 0.00000 A5 A6 A7 A8 A9 1 0.00497 -0.00497 -0.00956 0.01148 -0.00969 A10 A11 A12 A13 A14 1 -0.01018 0.01364 0.00127 0.00956 -0.01364 A15 A16 A17 A18 A19 1 0.01018 0.00969 -0.01148 -0.00127 0.00000 A20 A21 A22 A23 A24 1 0.00497 -0.00497 -0.00969 0.01148 0.00127 A25 A26 A27 A28 A29 1 0.00956 0.01018 -0.01364 -0.00956 0.01364 A30 D1 D2 D3 D4 1 -0.01018 -0.08386 -0.08273 -0.09062 -0.08949 D5 D6 D7 D8 D9 1 -0.09798 -0.08386 -0.09062 -0.09685 -0.08273 D10 D11 D12 D13 D14 1 -0.08949 0.20239 0.21028 0.20729 0.20729 D15 D16 D17 D18 D19 1 0.21518 0.21218 0.21028 0.21817 0.21518 D20 D21 D22 D23 D24 1 -0.09798 -0.09685 -0.09062 -0.08949 -0.08386 D25 D26 D27 D28 D29 1 -0.08273 -0.09062 -0.08386 -0.08949 -0.08273 D30 D31 D32 D33 D34 1 -0.09798 -0.09685 0.20239 0.21028 0.20729 D35 D36 D37 D38 D39 1 0.20729 0.21518 0.21218 0.21028 0.21817 D40 D41 D42 1 0.21518 -0.09798 -0.09685 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05366 0.00321 0.00000 0.00591 2 R2 0.00412 0.00000 0.00000 0.01425 3 R3 0.00305 0.00000 -0.00325 0.01713 4 R4 -0.05366 -0.00321 0.00000 0.02020 5 R5 0.00000 0.00000 -0.00175 0.02873 6 R6 0.58144 0.00000 0.00000 0.04027 7 R7 -0.00412 0.00000 0.00000 0.04145 8 R8 -0.00305 0.00000 0.00000 0.05278 9 R9 -0.05366 0.00321 0.00000 0.05386 10 R10 -0.00305 0.00000 0.00061 0.06185 11 R11 -0.00412 0.00000 0.00000 0.06205 12 R12 0.05366 -0.00321 0.00000 0.06427 13 R13 0.00000 0.00000 0.00000 0.06590 14 R14 0.00305 0.00000 0.00000 0.06757 15 R15 0.00412 0.00000 -0.00038 0.07193 16 R16 -0.58144 0.00000 0.00000 0.07902 17 A1 -0.04271 -0.01148 0.00000 0.08150 18 A2 -0.01483 0.00969 0.00000 0.08217 19 A3 -0.02102 -0.00127 0.00033 0.08308 20 A4 0.00000 0.00000 0.00000 0.08590 21 A5 -0.00728 0.00497 0.00000 0.09715 22 A6 0.00728 -0.00497 0.00104 0.09918 23 A7 -0.10940 -0.00956 0.00000 0.14709 24 A8 0.04271 0.01148 0.00000 0.14740 25 A9 0.01483 -0.00969 -0.00135 0.15629 26 A10 -0.04165 -0.01018 0.00000 0.15782 27 A11 -0.00278 0.01364 0.00000 0.19054 28 A12 0.02102 0.00127 0.00229 0.32361 29 A13 -0.10940 0.00956 0.00000 0.34437 30 A14 -0.00278 -0.01364 0.00000 0.34437 31 A15 -0.04165 0.01018 0.00000 0.34437 32 A16 0.01483 0.00969 0.00014 0.34438 33 A17 0.04271 -0.01148 0.00000 0.34440 34 A18 0.02102 -0.00127 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00728 0.00497 0.00011 0.34500 37 A21 -0.00728 -0.00497 0.00000 0.34598 38 A22 -0.01483 -0.00969 0.00000 0.38492 39 A23 -0.04271 0.01148 0.00276 0.40394 40 A24 -0.02102 0.00127 0.00000 0.40482 41 A25 0.10940 0.00956 0.00000 0.42250 42 A26 0.04165 0.01018 0.00903 0.57077 43 A27 0.00278 -0.01364 0.000001000.00000 44 A28 0.10940 -0.00956 0.000001000.00000 45 A29 0.00278 0.01364 0.000001000.00000 46 A30 0.04165 -0.01018 0.000001000.00000 47 D1 0.16648 -0.08386 0.000001000.00000 48 D2 0.16482 -0.08273 0.000001000.00000 49 D3 -0.00553 -0.09062 0.000001000.00000 50 D4 -0.00719 -0.08949 0.000001000.00000 51 D5 0.05766 -0.09798 0.000001000.00000 52 D6 0.16648 -0.08386 0.000001000.00000 53 D7 -0.00553 -0.09062 0.000001000.00000 54 D8 0.05600 -0.09685 0.000001000.00000 55 D9 0.16482 -0.08273 0.000001000.00000 56 D10 -0.00719 -0.08949 0.000001000.00000 57 D11 0.00000 0.20239 0.000001000.00000 58 D12 -0.00448 0.21028 0.000001000.00000 59 D13 0.01099 0.20729 0.000001000.00000 60 D14 -0.01099 0.20729 0.000001000.00000 61 D15 -0.01548 0.21518 0.000001000.00000 62 D16 0.00000 0.21218 0.000001000.00000 63 D17 0.00448 0.21028 0.000001000.00000 64 D18 0.00000 0.21817 0.000001000.00000 65 D19 0.01548 0.21518 0.000001000.00000 66 D20 -0.05766 -0.09798 0.000001000.00000 67 D21 -0.05600 -0.09685 0.000001000.00000 68 D22 0.00553 -0.09062 0.000001000.00000 69 D23 0.00719 -0.08949 0.000001000.00000 70 D24 -0.16648 -0.08386 0.000001000.00000 71 D25 -0.16482 -0.08273 0.000001000.00000 72 D26 0.00553 -0.09062 0.000001000.00000 73 D27 -0.16648 -0.08386 0.000001000.00000 74 D28 0.00719 -0.08949 0.000001000.00000 75 D29 -0.16482 -0.08273 0.000001000.00000 76 D30 0.05766 -0.09798 0.000001000.00000 77 D31 0.05600 -0.09685 0.000001000.00000 78 D32 0.00000 0.20239 0.000001000.00000 79 D33 -0.00448 0.21028 0.000001000.00000 80 D34 0.01099 0.20729 0.000001000.00000 81 D35 -0.01099 0.20729 0.000001000.00000 82 D36 -0.01548 0.21518 0.000001000.00000 83 D37 0.00000 0.21218 0.000001000.00000 84 D38 0.00448 0.21028 0.000001000.00000 85 D39 0.00000 0.21817 0.000001000.00000 86 D40 0.01548 0.21518 0.000001000.00000 87 D41 -0.05766 -0.09798 0.000001000.00000 88 D42 -0.05600 -0.09685 0.000001000.00000 RFO step: Lambda0=5.910698127D-03 Lambda=-8.99900703D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01895480 RMS(Int)= 0.00029307 Iteration 2 RMS(Cart)= 0.00039070 RMS(Int)= 0.00009393 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61357 -0.00106 0.00000 0.00179 0.00171 2.61528 R2 2.02903 0.00008 0.00000 0.00075 0.00075 2.02977 R3 2.02992 0.00011 0.00000 0.00075 0.00134 2.03126 R4 2.61357 -0.00106 0.00000 0.00178 0.00171 2.61528 R5 2.03653 -0.00136 0.00000 -0.00054 -0.00054 2.03600 R6 4.00650 0.00393 0.00000 -0.03200 -0.03191 3.97459 R7 2.02903 0.00008 0.00000 0.00075 0.00075 2.02977 R8 2.02992 0.00011 0.00000 0.00075 0.00134 2.03126 R9 2.61357 -0.00106 0.00000 0.00179 0.00171 2.61528 R10 2.02992 0.00011 0.00000 0.00075 0.00134 2.03126 R11 2.02903 0.00008 0.00000 0.00075 0.00075 2.02977 R12 2.61357 -0.00106 0.00000 0.00178 0.00171 2.61528 R13 2.03653 -0.00136 0.00000 -0.00054 -0.00054 2.03600 R14 2.02992 0.00011 0.00000 0.00075 0.00134 2.03126 R15 2.02903 0.00008 0.00000 0.00075 0.00075 2.02977 R16 4.00650 0.00393 0.00000 -0.03200 -0.03191 3.97459 A1 2.09539 -0.00042 0.00000 -0.00726 -0.00744 2.08795 A2 2.06967 0.00001 0.00000 -0.00199 -0.00250 2.06717 A3 2.00437 -0.00002 0.00000 -0.00583 -0.00543 1.99894 A4 2.10021 0.00273 0.00000 0.00329 0.00339 2.10360 A5 2.05517 -0.00139 0.00000 -0.00153 -0.00161 2.05356 A6 2.05517 -0.00139 0.00000 -0.00155 -0.00161 2.05356 A7 1.79305 0.00035 0.00000 0.01695 0.01674 1.80979 A8 2.09539 -0.00042 0.00000 -0.00722 -0.00744 2.08795 A9 2.06967 0.00001 0.00000 -0.00203 -0.00250 2.06717 A10 1.75146 0.00115 0.00000 0.00813 0.00820 1.75966 A11 1.60923 -0.00066 0.00000 0.00463 0.00448 1.61372 A12 2.00437 -0.00002 0.00000 -0.00582 -0.00543 1.99894 A13 1.79305 0.00035 0.00000 0.01698 0.01674 1.80979 A14 1.60923 -0.00066 0.00000 0.00459 0.00448 1.61372 A15 1.75146 0.00115 0.00000 0.00816 0.00820 1.75966 A16 2.06967 0.00001 0.00000 -0.00199 -0.00250 2.06717 A17 2.09539 -0.00042 0.00000 -0.00726 -0.00744 2.08795 A18 2.00437 -0.00002 0.00000 -0.00583 -0.00543 1.99894 A19 2.10021 0.00273 0.00000 0.00329 0.00339 2.10360 A20 2.05517 -0.00139 0.00000 -0.00153 -0.00161 2.05356 A21 2.05517 -0.00139 0.00000 -0.00155 -0.00161 2.05356 A22 2.06967 0.00001 0.00000 -0.00203 -0.00250 2.06717 A23 2.09539 -0.00042 0.00000 -0.00722 -0.00744 2.08795 A24 2.00437 -0.00002 0.00000 -0.00582 -0.00543 1.99894 A25 1.79305 0.00035 0.00000 0.01698 0.01674 1.80979 A26 1.75146 0.00115 0.00000 0.00816 0.00820 1.75966 A27 1.60923 -0.00066 0.00000 0.00459 0.00448 1.61372 A28 1.79305 0.00035 0.00000 0.01695 0.01674 1.80979 A29 1.60923 -0.00066 0.00000 0.00463 0.00448 1.61372 A30 1.75146 0.00115 0.00000 0.00813 0.00820 1.75966 D1 3.08730 -0.00058 0.00000 -0.01692 -0.01715 3.07015 D2 0.35471 -0.00011 0.00000 -0.01709 -0.01720 0.33751 D3 -0.57385 -0.00149 0.00000 -0.05045 -0.05002 -0.62387 D4 2.97675 -0.00102 0.00000 -0.05062 -0.05007 2.92667 D5 -1.16574 0.00206 0.00000 0.03529 0.03561 -1.13013 D6 -3.08730 0.00058 0.00000 0.01663 0.01715 -3.07015 D7 0.57385 0.00149 0.00000 0.05014 0.05002 0.62387 D8 1.56685 0.00159 0.00000 0.03546 0.03566 1.60251 D9 -0.35471 0.00011 0.00000 0.01680 0.01720 -0.33751 D10 -2.97675 0.00102 0.00000 0.05031 0.05007 -2.92667 D11 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 D12 2.09388 -0.00012 0.00000 0.00254 0.00177 2.09565 D13 -2.16913 -0.00013 0.00000 -0.00135 -0.00168 -2.17081 D14 2.16913 0.00013 0.00000 0.00206 0.00168 2.17081 D15 -2.02017 0.00001 0.00000 0.00425 0.00345 -2.01672 D16 0.00000 0.00000 0.00000 0.00036 0.00000 0.00000 D17 -2.09388 0.00012 0.00000 -0.00182 -0.00177 -2.09565 D18 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 D19 2.02017 -0.00001 0.00000 -0.00351 -0.00345 2.01672 D20 1.16574 -0.00206 0.00000 -0.03563 -0.03561 1.13013 D21 -1.56685 -0.00159 0.00000 -0.03580 -0.03566 -1.60251 D22 -0.57385 -0.00149 0.00000 -0.05045 -0.05002 -0.62387 D23 2.97675 -0.00102 0.00000 -0.05062 -0.05007 2.92667 D24 3.08730 -0.00058 0.00000 -0.01692 -0.01715 3.07015 D25 0.35471 -0.00011 0.00000 -0.01709 -0.01720 0.33751 D26 0.57385 0.00149 0.00000 0.05014 0.05002 0.62387 D27 -3.08730 0.00058 0.00000 0.01663 0.01715 -3.07015 D28 -2.97675 0.00102 0.00000 0.05031 0.05007 -2.92667 D29 -0.35471 0.00011 0.00000 0.01680 0.01720 -0.33751 D30 1.16574 -0.00206 0.00000 -0.03563 -0.03561 1.13013 D31 -1.56685 -0.00159 0.00000 -0.03580 -0.03566 -1.60251 D32 0.00000 0.00000 0.00000 0.00035 0.00000 0.00000 D33 -2.09388 0.00012 0.00000 -0.00182 -0.00177 -2.09565 D34 2.16913 0.00013 0.00000 0.00206 0.00168 2.17081 D35 -2.16913 -0.00013 0.00000 -0.00135 -0.00168 -2.17081 D36 2.02017 -0.00001 0.00000 -0.00351 -0.00345 2.01672 D37 0.00000 0.00000 0.00000 0.00036 0.00000 0.00000 D38 2.09388 -0.00012 0.00000 0.00254 0.00177 2.09565 D39 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 D40 -2.02017 0.00001 0.00000 0.00425 0.00345 -2.01672 D41 -1.16574 0.00206 0.00000 0.03529 0.03561 -1.13013 D42 1.56685 0.00159 0.00000 0.03546 0.03566 1.60251 Item Value Threshold Converged? Maximum Force 0.003932 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.101260 0.001800 NO RMS Displacement 0.018968 0.001200 NO Predicted change in Energy=-4.661321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081144 -0.582220 0.229195 2 6 0 0.085138 0.337636 1.249746 3 6 0 1.182076 0.264331 2.090379 4 6 0 0.912451 -1.559366 3.102879 5 6 0 -0.268484 -2.054200 2.577672 6 6 0 -0.350769 -2.405917 1.241695 7 1 0 -0.970141 -0.552492 -0.372893 8 1 0 -0.793468 0.841758 1.616774 9 1 0 -1.184982 -1.806381 3.086998 10 1 0 0.511255 -2.846102 0.774197 11 1 0 -1.291468 -2.725891 0.833759 12 1 0 0.792704 -0.942428 -0.282705 13 1 0 1.263363 0.944299 2.917872 14 1 0 2.123198 -0.050793 1.677597 15 1 0 1.841749 -1.954467 2.734500 16 1 0 0.942037 -1.229100 4.124524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383947 0.000000 3 C 2.403410 1.383947 0.000000 4 C 3.193760 2.777978 2.103265 0.000000 5 C 2.777978 2.758499 2.777978 1.383947 0.000000 6 C 2.103265 2.777978 3.193760 2.403410 1.383947 7 H 1.074109 2.130469 3.371490 4.079085 3.384270 8 H 2.111989 1.077402 2.111989 3.299100 3.096047 9 H 3.299100 3.096047 3.299100 2.111989 1.077402 10 H 2.402733 3.247140 3.443418 2.690615 2.118401 11 H 2.534897 3.384270 4.079085 3.371490 2.130469 12 H 1.074896 2.118401 2.690615 3.443418 3.247140 13 H 3.371490 2.130469 1.074109 2.534897 3.384270 14 H 2.690615 2.118401 1.074896 2.402733 3.247140 15 H 3.443418 3.247140 2.402733 1.074896 2.118401 16 H 4.079085 3.384270 2.534897 1.074109 2.130469 6 7 8 9 10 6 C 0.000000 7 H 2.534897 0.000000 8 H 3.299100 2.435964 0.000000 9 H 2.111989 3.686358 3.054093 0.000000 10 H 1.074896 2.961587 4.001569 3.050784 0.000000 11 H 1.074109 2.506576 3.686358 2.435964 1.807707 12 H 2.402733 1.807707 3.050784 4.001569 2.195503 13 H 4.079085 4.249477 2.435964 3.686358 4.419067 14 H 3.443418 3.744991 3.050784 4.001569 3.350857 15 H 2.690615 4.419067 4.001569 3.050784 2.531406 16 H 3.371490 4.933658 3.686358 2.435964 3.744991 11 12 13 14 15 11 H 0.000000 12 H 2.961587 0.000000 13 H 4.933658 3.744991 0.000000 14 H 4.419067 2.531406 1.807707 0.000000 15 H 3.744991 3.350857 2.961587 2.195503 0.000000 16 H 4.249477 4.419067 2.506576 2.961587 1.807707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201705 1.051632 0.181203 2 6 0 0.000000 1.379250 -0.422024 3 6 0 -1.201705 1.051632 0.181203 4 6 0 -1.201705 -1.051632 0.181203 5 6 0 0.000000 -1.379250 -0.422024 6 6 0 1.201705 -1.051632 0.181203 7 1 0 2.124739 1.253288 -0.329730 8 1 0 0.000000 1.527046 -1.489241 9 1 0 0.000000 -1.527046 -1.489241 10 1 0 1.265703 -1.097751 1.253201 11 1 0 2.124739 -1.253288 -0.329730 12 1 0 1.265703 1.097751 1.253201 13 1 0 -2.124739 1.253288 -0.329730 14 1 0 -1.265703 1.097751 1.253201 15 1 0 -1.265703 -1.097751 1.253201 16 1 0 -2.124739 -1.253288 -0.329730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505709 3.8369089 2.4226612 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8186409566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895732. SCF Done: E(RHF) = -231.602440421 A.U. after 10 cycles Convg = 0.1628D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847874 0.002986937 -0.000956333 2 6 0.001740275 -0.001717505 -0.000399957 3 6 -0.000706879 0.003081426 -0.000748596 4 6 -0.001461065 -0.002019759 0.002083536 5 6 0.002015528 0.000144258 -0.001433592 6 6 -0.001602059 -0.002114247 0.001875799 7 1 -0.000002855 0.000268097 -0.000101095 8 1 0.001022665 0.000382286 -0.000867983 9 1 0.000796939 -0.001144490 -0.000020331 10 1 -0.000246891 0.000145622 -0.000072215 11 1 -0.000074838 -0.000218788 0.000169219 12 1 -0.000280062 -0.000078743 0.000052350 13 1 -0.000018248 0.000257780 -0.000123775 14 1 -0.000138787 0.000015933 0.000260499 15 1 -0.000105616 0.000240297 0.000135934 16 1 -0.000090232 -0.000229104 0.000146539 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081426 RMS 0.001109302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002996388 RMS 0.000729111 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- 0.00588 0.01392 0.01675 0.02016 0.03038 Eigenvalues --- 0.03996 0.04183 0.05308 0.05350 0.06054 Eigenvalues --- 0.06194 0.06456 0.06655 0.06777 0.07170 Eigenvalues --- 0.07888 0.08197 0.08262 0.08364 0.08622 Eigenvalues --- 0.09866 0.10018 0.14719 0.14754 0.15667 Eigenvalues --- 0.16021 0.19205 0.32258 0.34437 0.34437 Eigenvalues --- 0.34437 0.34439 0.34440 0.34440 0.34440 Eigenvalues --- 0.34500 0.34598 0.38516 0.40291 0.40536 Eigenvalues --- 0.42196 0.564741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00310 0.00000 0.00000 -0.00310 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00310 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00310 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01107 0.00929 -0.00125 0.00000 A5 A6 A7 A8 A9 1 0.00496 -0.00496 -0.00913 0.01107 -0.00929 A10 A11 A12 A13 A14 1 -0.00998 0.01344 0.00125 0.00913 -0.01344 A15 A16 A17 A18 A19 1 0.00998 0.00929 -0.01107 -0.00125 0.00000 A20 A21 A22 A23 A24 1 0.00496 -0.00496 -0.00929 0.01107 0.00125 A25 A26 A27 A28 A29 1 0.00913 0.00998 -0.01344 -0.00913 0.01344 A30 D1 D2 D3 D4 1 -0.00998 -0.08420 -0.08307 -0.09043 -0.08930 D5 D6 D7 D8 D9 1 -0.09774 -0.08420 -0.09043 -0.09662 -0.08307 D10 D11 D12 D13 D14 1 -0.08930 0.20318 0.21053 0.20751 0.20751 D15 D16 D17 D18 D19 1 0.21486 0.21184 0.21053 0.21788 0.21486 D20 D21 D22 D23 D24 1 -0.09774 -0.09662 -0.09043 -0.08930 -0.08420 D25 D26 D27 D28 D29 1 -0.08307 -0.09043 -0.08420 -0.08930 -0.08307 D30 D31 D32 D33 D34 1 -0.09774 -0.09662 0.20318 0.21053 0.20751 D35 D36 D37 D38 D39 1 0.20751 0.21486 0.21184 0.21053 0.21788 D40 D41 D42 1 0.21486 -0.09774 -0.09662 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05344 0.00310 0.00000 0.00588 2 R2 0.00412 0.00000 0.00000 0.01392 3 R3 0.00305 0.00000 -0.00075 0.01675 4 R4 -0.05344 -0.00310 0.00000 0.02016 5 R5 0.00000 0.00000 0.00002 0.03038 6 R6 0.58229 0.00000 0.00000 0.03996 7 R7 -0.00412 0.00000 0.00000 0.04183 8 R8 -0.00305 0.00000 0.00000 0.05308 9 R9 -0.05344 0.00310 0.00000 0.05350 10 R10 -0.00305 0.00000 0.00010 0.06054 11 R11 -0.00412 0.00000 0.00000 0.06194 12 R12 0.05344 -0.00310 0.00000 0.06456 13 R13 0.00000 0.00000 0.00000 0.06655 14 R14 0.00305 0.00000 0.00000 0.06777 15 R15 0.00412 0.00000 0.00007 0.07170 16 R16 -0.58229 0.00000 0.00000 0.07888 17 A1 -0.04504 -0.01107 0.00000 0.08197 18 A2 -0.01663 0.00929 0.00000 0.08262 19 A3 -0.02216 -0.00125 0.00050 0.08364 20 A4 0.00000 0.00000 0.00000 0.08622 21 A5 -0.00683 0.00496 0.00000 0.09866 22 A6 0.00683 -0.00496 0.00017 0.10018 23 A7 -0.10960 -0.00913 0.00000 0.14719 24 A8 0.04504 0.01107 0.00000 0.14754 25 A9 0.01663 -0.00929 -0.00018 0.15667 26 A10 -0.04266 -0.00998 0.00000 0.16021 27 A11 -0.00228 0.01344 0.00000 0.19205 28 A12 0.02216 0.00125 0.00190 0.32258 29 A13 -0.10960 0.00913 0.00000 0.34437 30 A14 -0.00228 -0.01344 0.00000 0.34437 31 A15 -0.04266 0.00998 0.00000 0.34437 32 A16 0.01663 0.00929 -0.00044 0.34439 33 A17 0.04504 -0.01107 0.00000 0.34440 34 A18 0.02216 -0.00125 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00683 0.00496 -0.00022 0.34500 37 A21 -0.00683 -0.00496 0.00000 0.34598 38 A22 -0.01663 -0.00929 0.00000 0.38516 39 A23 -0.04504 0.01107 0.00248 0.40291 40 A24 -0.02216 0.00125 0.00000 0.40536 41 A25 0.10960 0.00913 0.00000 0.42196 42 A26 0.04266 0.00998 0.00599 0.56474 43 A27 0.00228 -0.01344 0.000001000.00000 44 A28 0.10960 -0.00913 0.000001000.00000 45 A29 0.00228 0.01344 0.000001000.00000 46 A30 0.04266 -0.00998 0.000001000.00000 47 D1 0.16533 -0.08420 0.000001000.00000 48 D2 0.16378 -0.08307 0.000001000.00000 49 D3 -0.00562 -0.09043 0.000001000.00000 50 D4 -0.00717 -0.08930 0.000001000.00000 51 D5 0.05663 -0.09774 0.000001000.00000 52 D6 0.16533 -0.08420 0.000001000.00000 53 D7 -0.00562 -0.09043 0.000001000.00000 54 D8 0.05507 -0.09662 0.000001000.00000 55 D9 0.16378 -0.08307 0.000001000.00000 56 D10 -0.00717 -0.08930 0.000001000.00000 57 D11 0.00000 0.20318 0.000001000.00000 58 D12 -0.00419 0.21053 0.000001000.00000 59 D13 0.01212 0.20751 0.000001000.00000 60 D14 -0.01212 0.20751 0.000001000.00000 61 D15 -0.01631 0.21486 0.000001000.00000 62 D16 0.00000 0.21184 0.000001000.00000 63 D17 0.00419 0.21053 0.000001000.00000 64 D18 0.00000 0.21788 0.000001000.00000 65 D19 0.01631 0.21486 0.000001000.00000 66 D20 -0.05663 -0.09774 0.000001000.00000 67 D21 -0.05507 -0.09662 0.000001000.00000 68 D22 0.00562 -0.09043 0.000001000.00000 69 D23 0.00717 -0.08930 0.000001000.00000 70 D24 -0.16533 -0.08420 0.000001000.00000 71 D25 -0.16378 -0.08307 0.000001000.00000 72 D26 0.00562 -0.09043 0.000001000.00000 73 D27 -0.16533 -0.08420 0.000001000.00000 74 D28 0.00717 -0.08930 0.000001000.00000 75 D29 -0.16378 -0.08307 0.000001000.00000 76 D30 0.05663 -0.09774 0.000001000.00000 77 D31 0.05507 -0.09662 0.000001000.00000 78 D32 0.00000 0.20318 0.000001000.00000 79 D33 -0.00419 0.21053 0.000001000.00000 80 D34 0.01212 0.20751 0.000001000.00000 81 D35 -0.01212 0.20751 0.000001000.00000 82 D36 -0.01631 0.21486 0.000001000.00000 83 D37 0.00000 0.21184 0.000001000.00000 84 D38 0.00419 0.21053 0.000001000.00000 85 D39 0.00000 0.21788 0.000001000.00000 86 D40 0.01631 0.21486 0.000001000.00000 87 D41 -0.05663 -0.09774 0.000001000.00000 88 D42 -0.05507 -0.09662 0.000001000.00000 RFO step: Lambda0=5.881866691D-03 Lambda=-1.27958608D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00599564 RMS(Int)= 0.00002535 Iteration 2 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61528 -0.00052 0.00000 0.00044 0.00052 2.61580 R2 2.02977 0.00007 0.00000 0.00027 0.00027 2.03004 R3 2.03126 -0.00023 0.00000 -0.00059 -0.00113 2.03013 R4 2.61528 -0.00052 0.00000 0.00045 0.00052 2.61580 R5 2.03600 -0.00095 0.00000 -0.00065 -0.00065 2.03535 R6 3.97459 0.00300 0.00000 0.00045 0.00038 3.97497 R7 2.02977 0.00007 0.00000 0.00027 0.00027 2.03004 R8 2.03126 -0.00023 0.00000 -0.00059 -0.00113 2.03013 R9 2.61528 -0.00052 0.00000 0.00044 0.00052 2.61580 R10 2.03126 -0.00023 0.00000 -0.00059 -0.00113 2.03013 R11 2.02977 0.00007 0.00000 0.00027 0.00027 2.03004 R12 2.61528 -0.00052 0.00000 0.00045 0.00052 2.61580 R13 2.03600 -0.00095 0.00000 -0.00065 -0.00065 2.03535 R14 2.03126 -0.00023 0.00000 -0.00059 -0.00113 2.03013 R15 2.02977 0.00007 0.00000 0.00027 0.00027 2.03004 R16 3.97459 0.00300 0.00000 0.00045 0.00038 3.97497 A1 2.08795 -0.00016 0.00000 -0.00117 -0.00116 2.08679 A2 2.06717 0.00017 0.00000 0.00137 0.00169 2.06886 A3 1.99894 -0.00002 0.00000 -0.00131 -0.00179 1.99715 A4 2.10360 0.00231 0.00000 0.00563 0.00542 2.10901 A5 2.05356 -0.00110 0.00000 -0.00147 -0.00137 2.05219 A6 2.05356 -0.00110 0.00000 -0.00146 -0.00137 2.05219 A7 1.80979 -0.00020 0.00000 0.00143 0.00141 1.81120 A8 2.08795 -0.00016 0.00000 -0.00121 -0.00116 2.08679 A9 2.06717 0.00017 0.00000 0.00140 0.00169 2.06886 A10 1.75966 0.00076 0.00000 0.00174 0.00181 1.76147 A11 1.61372 -0.00054 0.00000 -0.00113 -0.00094 1.61277 A12 1.99894 -0.00002 0.00000 -0.00131 -0.00179 1.99715 A13 1.80979 -0.00020 0.00000 0.00140 0.00141 1.81120 A14 1.61372 -0.00054 0.00000 -0.00109 -0.00094 1.61277 A15 1.75966 0.00076 0.00000 0.00171 0.00181 1.76147 A16 2.06717 0.00017 0.00000 0.00137 0.00169 2.06886 A17 2.08795 -0.00016 0.00000 -0.00117 -0.00116 2.08679 A18 1.99894 -0.00002 0.00000 -0.00131 -0.00179 1.99715 A19 2.10360 0.00231 0.00000 0.00563 0.00542 2.10901 A20 2.05356 -0.00110 0.00000 -0.00147 -0.00137 2.05219 A21 2.05356 -0.00110 0.00000 -0.00146 -0.00137 2.05219 A22 2.06717 0.00017 0.00000 0.00140 0.00169 2.06886 A23 2.08795 -0.00016 0.00000 -0.00121 -0.00116 2.08679 A24 1.99894 -0.00002 0.00000 -0.00131 -0.00179 1.99715 A25 1.80979 -0.00020 0.00000 0.00140 0.00141 1.81120 A26 1.75966 0.00076 0.00000 0.00171 0.00181 1.76147 A27 1.61372 -0.00054 0.00000 -0.00109 -0.00094 1.61277 A28 1.80979 -0.00020 0.00000 0.00143 0.00141 1.81120 A29 1.61372 -0.00054 0.00000 -0.00113 -0.00094 1.61277 A30 1.75966 0.00076 0.00000 0.00174 0.00181 1.76147 D1 3.07015 -0.00013 0.00000 -0.00329 -0.00320 3.06695 D2 0.33751 -0.00012 0.00000 -0.01016 -0.01013 0.32738 D3 -0.62387 -0.00016 0.00000 -0.00586 -0.00621 -0.63008 D4 2.92667 -0.00015 0.00000 -0.01273 -0.01314 2.91353 D5 -1.13013 0.00086 0.00000 0.00614 0.00590 -1.12423 D6 -3.07015 0.00013 0.00000 0.00355 0.00320 -3.06695 D7 0.62387 0.00016 0.00000 0.00614 0.00621 0.63008 D8 1.60251 0.00086 0.00000 0.01301 0.01283 1.61534 D9 -0.33751 0.00012 0.00000 0.01041 0.01013 -0.32738 D10 -2.92667 0.00015 0.00000 0.01300 0.01314 -2.91353 D11 0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 D12 2.09565 -0.00003 0.00000 0.00105 0.00175 2.09740 D13 -2.17081 -0.00007 0.00000 -0.00031 -0.00006 -2.17087 D14 2.17081 0.00007 0.00000 -0.00034 0.00006 2.17087 D15 -2.01672 0.00004 0.00000 0.00103 0.00181 -2.01491 D16 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 D17 -2.09565 0.00003 0.00000 -0.00171 -0.00175 -2.09740 D18 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00000 D19 2.01672 -0.00004 0.00000 -0.00170 -0.00181 2.01491 D20 1.13013 -0.00086 0.00000 -0.00584 -0.00590 1.12423 D21 -1.60251 -0.00086 0.00000 -0.01271 -0.01283 -1.61534 D22 -0.62387 -0.00016 0.00000 -0.00586 -0.00621 -0.63008 D23 2.92667 -0.00015 0.00000 -0.01273 -0.01314 2.91353 D24 3.07015 -0.00013 0.00000 -0.00329 -0.00320 3.06695 D25 0.33751 -0.00012 0.00000 -0.01016 -0.01013 0.32738 D26 0.62387 0.00016 0.00000 0.00614 0.00621 0.63008 D27 -3.07015 0.00013 0.00000 0.00355 0.00320 -3.06695 D28 -2.92667 0.00015 0.00000 0.01300 0.01314 -2.91353 D29 -0.33751 0.00012 0.00000 0.01041 0.01013 -0.32738 D30 1.13013 -0.00086 0.00000 -0.00584 -0.00590 1.12423 D31 -1.60251 -0.00086 0.00000 -0.01271 -0.01283 -1.61534 D32 0.00000 0.00000 0.00000 -0.00032 0.00000 0.00000 D33 -2.09565 0.00003 0.00000 -0.00171 -0.00175 -2.09740 D34 2.17081 0.00007 0.00000 -0.00034 0.00006 2.17087 D35 -2.17081 -0.00007 0.00000 -0.00031 -0.00006 -2.17087 D36 2.01672 -0.00004 0.00000 -0.00170 -0.00181 2.01491 D37 0.00000 0.00000 0.00000 -0.00033 0.00000 0.00000 D38 2.09565 -0.00003 0.00000 0.00105 0.00175 2.09740 D39 0.00000 0.00000 0.00000 -0.00034 0.00000 0.00000 D40 -2.01672 0.00004 0.00000 0.00103 0.00181 -2.01491 D41 -1.13013 0.00086 0.00000 0.00614 0.00590 -1.12423 D42 1.60251 0.00086 0.00000 0.01301 0.01283 1.61534 Item Value Threshold Converged? Maximum Force 0.002996 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.027716 0.001800 NO RMS Displacement 0.006005 0.001200 NO Predicted change in Energy=-6.379880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082472 -0.582770 0.227645 2 6 0 0.089058 0.337894 1.246968 3 6 0 1.182948 0.265255 2.092068 4 6 0 0.913297 -1.558615 3.104664 5 6 0 -0.265093 -2.057520 2.576881 6 6 0 -0.352122 -2.406640 1.240241 7 1 0 -0.972904 -0.549450 -0.372388 8 1 0 -0.786204 0.851874 1.607243 9 1 0 -1.181382 -1.821048 3.091225 10 1 0 0.506168 -2.847673 0.768064 11 1 0 -1.294753 -2.726387 0.836228 12 1 0 0.787376 -0.945626 -0.287935 13 1 0 1.260589 0.947333 2.918361 14 1 0 2.126255 -0.048372 1.684721 15 1 0 1.845047 -1.950419 2.740720 16 1 0 0.938740 -1.229604 4.126977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384220 0.000000 3 C 2.407594 1.384220 0.000000 4 C 3.197041 2.779775 2.103464 0.000000 5 C 2.779775 2.762625 2.779775 1.384220 0.000000 6 C 2.103464 2.779775 3.197041 2.407594 1.384220 7 H 1.074252 2.130130 3.374164 4.082408 3.387249 8 H 2.111098 1.077059 2.111098 3.307723 3.110680 9 H 3.307723 3.110680 3.307723 2.111098 1.077059 10 H 2.401736 3.248256 3.449832 2.699468 2.119198 11 H 2.536749 3.387249 4.082408 3.374164 2.130130 12 H 1.074301 2.119198 2.699468 3.449832 3.248256 13 H 3.374164 2.130130 1.074252 2.536749 3.387249 14 H 2.699468 2.119198 1.074301 2.401736 3.248256 15 H 3.449832 3.248256 2.401736 1.074301 2.119198 16 H 4.082408 3.387249 2.536749 1.074252 2.130130 6 7 8 9 10 6 C 0.000000 7 H 2.536749 0.000000 8 H 3.307723 2.432592 0.000000 9 H 2.111098 3.695543 3.082675 0.000000 10 H 1.074301 2.961438 4.007630 3.049404 0.000000 11 H 1.074252 2.510656 3.695543 2.432592 1.806287 12 H 2.401736 1.806287 3.049404 4.007630 2.193626 13 H 4.082408 4.249456 2.432592 3.695543 4.426624 14 H 3.449832 3.753340 3.049404 4.007630 3.361700 15 H 2.699468 4.426624 4.007630 3.049404 2.547359 16 H 3.374164 4.935714 3.695543 2.432592 3.753340 11 12 13 14 15 11 H 0.000000 12 H 2.961438 0.000000 13 H 4.935714 3.753340 0.000000 14 H 4.426624 2.547359 1.806287 0.000000 15 H 3.753340 3.361700 2.961438 2.193626 0.000000 16 H 4.249456 4.426624 2.510656 2.961438 1.806287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203797 1.051732 0.180070 2 6 0 0.000000 1.381313 -0.418524 3 6 0 -1.203797 1.051732 0.180070 4 6 0 -1.203797 -1.051732 0.180070 5 6 0 0.000000 -1.381313 -0.418524 6 6 0 1.203797 -1.051732 0.180070 7 1 0 2.124728 1.255328 -0.334180 8 1 0 0.000000 1.541337 -1.483629 9 1 0 0.000000 -1.541337 -1.483629 10 1 0 1.273679 -1.096813 1.251147 11 1 0 2.124728 -1.255328 -0.334180 12 1 0 1.273679 1.096813 1.251147 13 1 0 -2.124728 1.255328 -0.334180 14 1 0 -1.273679 1.096813 1.251147 15 1 0 -1.273679 -1.096813 1.251147 16 1 0 -2.124728 -1.255328 -0.334180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5427759 3.8335604 2.4160534 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6852351067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895732. SCF Done: E(RHF) = -231.602536823 A.U. after 9 cycles Convg = 0.3880D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000683099 0.003187448 -0.000623947 2 6 0.001509791 -0.001250368 -0.000455999 3 6 -0.000977956 0.002989848 -0.001058380 4 6 -0.001741108 -0.002171985 0.001807423 5 6 0.001681854 -0.000086562 -0.001102134 6 6 -0.001446250 -0.001974385 0.002241856 7 1 0.000020498 0.000332921 0.000003592 8 1 0.000625704 0.000058359 -0.000451222 9 1 0.000536474 -0.000545177 -0.000116143 10 1 0.000276747 0.000199160 -0.000209347 11 1 -0.000053743 -0.000169235 0.000282384 12 1 0.000197538 -0.000336596 0.000088100 13 1 -0.000117018 0.000240764 -0.000199020 14 1 0.000141310 -0.000374277 0.000005256 15 1 0.000220519 0.000161479 -0.000292191 16 1 -0.000191259 -0.000261392 0.000079772 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187448 RMS 0.001065042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002795649 RMS 0.000600137 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- 0.00588 0.01388 0.01709 0.02008 0.03291 Eigenvalues --- 0.03996 0.04169 0.05308 0.05342 0.06034 Eigenvalues --- 0.06195 0.06452 0.06664 0.06778 0.07175 Eigenvalues --- 0.07882 0.08202 0.08260 0.08270 0.08634 Eigenvalues --- 0.09882 0.10025 0.14769 0.14803 0.15827 Eigenvalues --- 0.16036 0.19245 0.31704 0.34437 0.34437 Eigenvalues --- 0.34437 0.34440 0.34440 0.34440 0.34456 Eigenvalues --- 0.34504 0.34598 0.38517 0.39809 0.40558 Eigenvalues --- 0.42194 0.528831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00307 0.00000 0.00000 -0.00307 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00307 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00307 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01101 0.00928 -0.00123 0.00000 A5 A6 A7 A8 A9 1 0.00486 -0.00486 -0.00899 0.01101 -0.00928 A10 A11 A12 A13 A14 1 -0.00998 0.01343 0.00123 0.00899 -0.01343 A15 A16 A17 A18 A19 1 0.00998 0.00928 -0.01101 -0.00123 0.00000 A20 A21 A22 A23 A24 1 0.00486 -0.00486 -0.00928 0.01101 0.00123 A25 A26 A27 A28 A29 1 0.00899 0.00998 -0.01343 -0.00899 0.01343 A30 D1 D2 D3 D4 1 -0.00998 -0.08429 -0.08321 -0.09037 -0.08930 D5 D6 D7 D8 D9 1 -0.09774 -0.08429 -0.09037 -0.09667 -0.08321 D10 D11 D12 D13 D14 1 -0.08930 0.20324 0.21053 0.20751 0.20751 D15 D16 D17 D18 D19 1 0.21480 0.21178 0.21053 0.21783 0.21480 D20 D21 D22 D23 D24 1 -0.09774 -0.09667 -0.09037 -0.08930 -0.08429 D25 D26 D27 D28 D29 1 -0.08321 -0.09037 -0.08429 -0.08930 -0.08321 D30 D31 D32 D33 D34 1 -0.09774 -0.09667 0.20324 0.21053 0.20751 D35 D36 D37 D38 D39 1 0.20751 0.21480 0.21178 0.21053 0.21783 D40 D41 D42 1 0.21480 -0.09774 -0.09667 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05338 0.00307 0.00000 0.00588 2 R2 0.00412 0.00000 0.00000 0.01388 3 R3 0.00305 0.00000 0.00132 0.01709 4 R4 -0.05338 -0.00307 0.00000 0.02008 5 R5 0.00000 0.00000 -0.00032 0.03291 6 R6 0.58258 0.00000 0.00000 0.03996 7 R7 -0.00412 0.00000 0.00000 0.04169 8 R8 -0.00305 0.00000 0.00000 0.05308 9 R9 -0.05338 0.00307 0.00000 0.05342 10 R10 -0.00305 0.00000 0.00012 0.06034 11 R11 -0.00412 0.00000 0.00000 0.06195 12 R12 0.05338 -0.00307 0.00000 0.06452 13 R13 0.00000 0.00000 0.00000 0.06664 14 R14 0.00305 0.00000 0.00000 0.06778 15 R15 0.00412 0.00000 0.00014 0.07175 16 R16 -0.58258 0.00000 0.00000 0.07882 17 A1 -0.04530 -0.01101 0.00000 0.08202 18 A2 -0.01673 0.00928 0.00036 0.08260 19 A3 -0.02219 -0.00123 0.00000 0.08270 20 A4 0.00000 0.00000 0.00000 0.08634 21 A5 -0.00672 0.00486 0.00000 0.09882 22 A6 0.00672 -0.00486 0.00029 0.10025 23 A7 -0.10965 -0.00899 0.00000 0.14769 24 A8 0.04530 0.01101 0.00000 0.14803 25 A9 0.01673 -0.00928 -0.00097 0.15827 26 A10 -0.04299 -0.00998 0.00000 0.16036 27 A11 -0.00185 0.01343 0.00000 0.19245 28 A12 0.02219 0.00123 0.00158 0.31704 29 A13 -0.10965 0.00899 0.00000 0.34437 30 A14 -0.00185 -0.01343 0.00000 0.34437 31 A15 -0.04299 0.00998 0.00000 0.34437 32 A16 0.01673 0.00928 0.00000 0.34440 33 A17 0.04530 -0.01101 0.00000 0.34440 34 A18 0.02219 -0.00123 0.00000 0.34440 35 A19 0.00000 0.00000 0.00033 0.34456 36 A20 0.00672 0.00486 0.00025 0.34504 37 A21 -0.00672 -0.00486 0.00000 0.34598 38 A22 -0.01673 -0.00928 0.00000 0.38517 39 A23 -0.04530 0.01101 -0.00126 0.39809 40 A24 -0.02219 0.00123 0.00000 0.40558 41 A25 0.10965 0.00899 0.00000 0.42194 42 A26 0.04299 0.00998 0.00494 0.52883 43 A27 0.00185 -0.01343 0.000001000.00000 44 A28 0.10965 -0.00899 0.000001000.00000 45 A29 0.00185 0.01343 0.000001000.00000 46 A30 0.04299 -0.00998 0.000001000.00000 47 D1 0.16508 -0.08429 0.000001000.00000 48 D2 0.16359 -0.08321 0.000001000.00000 49 D3 -0.00584 -0.09037 0.000001000.00000 50 D4 -0.00733 -0.08930 0.000001000.00000 51 D5 0.05614 -0.09774 0.000001000.00000 52 D6 0.16508 -0.08429 0.000001000.00000 53 D7 -0.00584 -0.09037 0.000001000.00000 54 D8 0.05465 -0.09667 0.000001000.00000 55 D9 0.16359 -0.08321 0.000001000.00000 56 D10 -0.00733 -0.08930 0.000001000.00000 57 D11 0.00000 0.20324 0.000001000.00000 58 D12 -0.00401 0.21053 0.000001000.00000 59 D13 0.01242 0.20751 0.000001000.00000 60 D14 -0.01242 0.20751 0.000001000.00000 61 D15 -0.01642 0.21480 0.000001000.00000 62 D16 0.00000 0.21178 0.000001000.00000 63 D17 0.00401 0.21053 0.000001000.00000 64 D18 0.00000 0.21783 0.000001000.00000 65 D19 0.01642 0.21480 0.000001000.00000 66 D20 -0.05614 -0.09774 0.000001000.00000 67 D21 -0.05465 -0.09667 0.000001000.00000 68 D22 0.00584 -0.09037 0.000001000.00000 69 D23 0.00733 -0.08930 0.000001000.00000 70 D24 -0.16508 -0.08429 0.000001000.00000 71 D25 -0.16359 -0.08321 0.000001000.00000 72 D26 0.00584 -0.09037 0.000001000.00000 73 D27 -0.16508 -0.08429 0.000001000.00000 74 D28 0.00733 -0.08930 0.000001000.00000 75 D29 -0.16359 -0.08321 0.000001000.00000 76 D30 0.05614 -0.09774 0.000001000.00000 77 D31 0.05465 -0.09667 0.000001000.00000 78 D32 0.00000 0.20324 0.000001000.00000 79 D33 -0.00401 0.21053 0.000001000.00000 80 D34 0.01242 0.20751 0.000001000.00000 81 D35 -0.01242 0.20751 0.000001000.00000 82 D36 -0.01642 0.21480 0.000001000.00000 83 D37 0.00000 0.21178 0.000001000.00000 84 D38 0.00401 0.21053 0.000001000.00000 85 D39 0.00000 0.21783 0.000001000.00000 86 D40 0.01642 0.21480 0.000001000.00000 87 D41 -0.05614 -0.09774 0.000001000.00000 88 D42 -0.05465 -0.09667 0.000001000.00000 RFO step: Lambda0=5.879621716D-03 Lambda=-1.71863240D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00973270 RMS(Int)= 0.00006945 Iteration 2 RMS(Cart)= 0.00006348 RMS(Int)= 0.00001041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61580 -0.00100 0.00000 -0.00226 -0.00263 2.61316 R2 2.03004 -0.00001 0.00000 0.00000 0.00000 2.03004 R3 2.03013 0.00023 0.00000 0.00088 0.00374 2.03388 R4 2.61580 -0.00100 0.00000 -0.00231 -0.00263 2.61316 R5 2.03535 -0.00063 0.00000 0.00010 0.00010 2.03545 R6 3.97497 0.00280 0.00000 0.01339 0.01379 3.98876 R7 2.03004 -0.00001 0.00000 0.00000 0.00000 2.03004 R8 2.03013 0.00023 0.00000 0.00088 0.00374 2.03388 R9 2.61580 -0.00100 0.00000 -0.00226 -0.00263 2.61316 R10 2.03013 0.00023 0.00000 0.00088 0.00374 2.03388 R11 2.03004 -0.00001 0.00000 0.00000 0.00000 2.03004 R12 2.61580 -0.00100 0.00000 -0.00231 -0.00263 2.61316 R13 2.03535 -0.00063 0.00000 0.00010 0.00010 2.03545 R14 2.03013 0.00023 0.00000 0.00088 0.00374 2.03388 R15 2.03004 -0.00001 0.00000 0.00000 0.00000 2.03004 R16 3.97497 0.00280 0.00000 0.01339 0.01379 3.98876 A1 2.08679 -0.00019 0.00000 -0.00290 -0.00297 2.08382 A2 2.06886 0.00010 0.00000 0.00294 0.00124 2.07009 A3 1.99715 0.00010 0.00000 -0.00003 0.00255 1.99970 A4 2.10901 0.00132 0.00000 0.00322 0.00425 2.11326 A5 2.05219 -0.00064 0.00000 0.00113 0.00048 2.05268 A6 2.05219 -0.00064 0.00000 0.00105 0.00048 2.05268 A7 1.81120 -0.00004 0.00000 0.00254 0.00256 1.81376 A8 2.08679 -0.00019 0.00000 -0.00271 -0.00297 2.08382 A9 2.06886 0.00010 0.00000 0.00279 0.00124 2.07009 A10 1.76147 0.00058 0.00000 0.00140 0.00105 1.76252 A11 1.61277 -0.00055 0.00000 -0.00408 -0.00505 1.60772 A12 1.99715 0.00010 0.00000 -0.00001 0.00255 1.99970 A13 1.81120 -0.00004 0.00000 0.00269 0.00256 1.81376 A14 1.61277 -0.00055 0.00000 -0.00430 -0.00505 1.60772 A15 1.76147 0.00058 0.00000 0.00157 0.00105 1.76252 A16 2.06886 0.00010 0.00000 0.00294 0.00124 2.07009 A17 2.08679 -0.00019 0.00000 -0.00290 -0.00297 2.08382 A18 1.99715 0.00010 0.00000 -0.00003 0.00255 1.99970 A19 2.10901 0.00132 0.00000 0.00322 0.00425 2.11326 A20 2.05219 -0.00064 0.00000 0.00113 0.00048 2.05268 A21 2.05219 -0.00064 0.00000 0.00105 0.00048 2.05268 A22 2.06886 0.00010 0.00000 0.00279 0.00124 2.07009 A23 2.08679 -0.00019 0.00000 -0.00271 -0.00297 2.08382 A24 1.99715 0.00010 0.00000 -0.00001 0.00255 1.99970 A25 1.81120 -0.00004 0.00000 0.00269 0.00256 1.81376 A26 1.76147 0.00058 0.00000 0.00157 0.00105 1.76252 A27 1.61277 -0.00055 0.00000 -0.00430 -0.00505 1.60772 A28 1.81120 -0.00004 0.00000 0.00254 0.00256 1.81376 A29 1.61277 -0.00055 0.00000 -0.00408 -0.00505 1.60772 A30 1.76147 0.00058 0.00000 0.00140 0.00105 1.76252 D1 3.06695 -0.00005 0.00000 -0.00557 -0.00606 3.06089 D2 0.32738 0.00001 0.00000 -0.02065 -0.02078 0.30660 D3 -0.63008 -0.00001 0.00000 -0.00554 -0.00367 -0.63375 D4 2.91353 0.00005 0.00000 -0.02062 -0.01839 2.89514 D5 -1.12423 0.00065 0.00000 0.00640 0.00772 -1.11651 D6 -3.06695 0.00005 0.00000 0.00417 0.00606 -3.06089 D7 0.63008 0.00001 0.00000 0.00404 0.00367 0.63375 D8 1.61534 0.00059 0.00000 0.02149 0.02244 1.63778 D9 -0.32738 -0.00001 0.00000 0.01927 0.02078 -0.30660 D10 -2.91353 -0.00005 0.00000 0.01913 0.01839 -2.89514 D11 0.00000 0.00000 0.00000 0.00169 0.00000 0.00000 D12 2.09740 -0.00007 0.00000 0.00396 0.00022 2.09762 D13 -2.17087 -0.00002 0.00000 0.00314 0.00181 -2.16907 D14 2.17087 0.00002 0.00000 0.00032 -0.00181 2.16907 D15 -2.01491 -0.00005 0.00000 0.00258 -0.00158 -2.01650 D16 0.00000 0.00000 0.00000 0.00176 0.00000 0.00000 D17 -2.09740 0.00007 0.00000 -0.00046 -0.00022 -2.09762 D18 0.00000 0.00000 0.00000 0.00181 0.00000 0.00000 D19 2.01491 0.00005 0.00000 0.00099 0.00158 2.01650 D20 1.12423 -0.00065 0.00000 -0.00802 -0.00772 1.11651 D21 -1.61534 -0.00059 0.00000 -0.02310 -0.02244 -1.63778 D22 -0.63008 -0.00001 0.00000 -0.00554 -0.00367 -0.63375 D23 2.91353 0.00005 0.00000 -0.02062 -0.01839 2.89514 D24 3.06695 -0.00005 0.00000 -0.00557 -0.00606 3.06089 D25 0.32738 0.00001 0.00000 -0.02065 -0.02078 0.30660 D26 0.63008 0.00001 0.00000 0.00404 0.00367 0.63375 D27 -3.06695 0.00005 0.00000 0.00417 0.00606 -3.06089 D28 -2.91353 -0.00005 0.00000 0.01913 0.01839 -2.89514 D29 -0.32738 -0.00001 0.00000 0.01927 0.02078 -0.30660 D30 1.12423 -0.00065 0.00000 -0.00802 -0.00772 1.11651 D31 -1.61534 -0.00059 0.00000 -0.02310 -0.02244 -1.63778 D32 0.00000 0.00000 0.00000 0.00169 0.00000 0.00000 D33 -2.09740 0.00007 0.00000 -0.00046 -0.00022 -2.09762 D34 2.17087 0.00002 0.00000 0.00032 -0.00181 2.16907 D35 -2.17087 -0.00002 0.00000 0.00314 0.00181 -2.16907 D36 2.01491 0.00005 0.00000 0.00099 0.00158 2.01650 D37 0.00000 0.00000 0.00000 0.00176 0.00000 0.00000 D38 2.09740 -0.00007 0.00000 0.00396 0.00022 2.09762 D39 0.00000 0.00000 0.00000 0.00181 0.00000 0.00000 D40 -2.01491 -0.00005 0.00000 0.00258 -0.00158 -2.01650 D41 -1.12423 0.00065 0.00000 0.00640 0.00772 -1.11651 D42 1.61534 0.00059 0.00000 0.02149 0.02244 1.63778 Item Value Threshold Converged? Maximum Force 0.002796 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.052234 0.001800 NO RMS Displacement 0.009749 0.001200 NO Predicted change in Energy=-7.559517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083340 -0.579182 0.226298 2 6 0 0.093282 0.342343 1.242078 3 6 0 1.182327 0.269009 2.091086 4 6 0 0.911741 -1.561187 3.107194 5 6 0 -0.262600 -2.064783 2.578492 6 6 0 -0.353925 -2.409377 1.242406 7 1 0 -0.976210 -0.542089 -0.369878 8 1 0 -0.776206 0.874237 1.590286 9 1 0 -1.178778 -1.848689 3.102030 10 1 0 0.504364 -2.847979 0.763499 11 1 0 -1.299277 -2.727264 0.843311 12 1 0 0.785136 -0.948882 -0.290863 13 1 0 1.254342 0.952722 2.916536 14 1 0 2.128841 -0.048394 1.688904 15 1 0 1.848069 -1.947491 2.743266 16 1 0 0.931275 -1.232453 4.129726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382827 0.000000 3 C 2.408064 1.382827 0.000000 4 C 3.202199 2.787823 2.110760 0.000000 5 C 2.787823 2.776132 2.787823 1.382827 0.000000 6 C 2.110760 2.787823 3.202199 2.408064 1.382827 7 H 1.074253 2.127072 3.372462 4.085701 3.394219 8 H 2.110202 1.077112 2.110202 3.328883 3.142957 9 H 3.328883 3.142957 3.328883 2.110202 1.077112 10 H 2.404459 3.252104 3.455103 2.704570 2.120337 11 H 2.544301 3.394219 4.085701 3.372462 2.127072 12 H 1.076282 2.120337 2.704570 3.455103 3.252104 13 H 3.372462 2.127072 1.074253 2.544301 3.394219 14 H 2.704570 2.120337 1.076282 2.404459 3.252104 15 H 3.455103 3.252104 2.404459 1.076282 2.120337 16 H 4.085701 3.394219 2.544301 1.074253 2.127072 6 7 8 9 10 6 C 0.000000 7 H 2.544301 0.000000 8 H 3.328883 2.426567 0.000000 9 H 2.110202 3.715156 3.140343 0.000000 10 H 1.076282 2.965429 4.022229 3.049635 0.000000 11 H 1.074253 2.520157 3.715156 2.426567 1.809437 12 H 2.404459 1.809437 3.049635 4.022229 2.190224 13 H 4.085701 4.243860 2.426567 3.715156 4.432084 14 H 3.455103 3.758146 3.049635 4.022229 3.366450 15 H 2.704570 4.432084 4.022229 3.049635 2.556541 16 H 3.372462 4.935741 3.715156 2.426567 3.758146 11 12 13 14 15 11 H 0.000000 12 H 2.965429 0.000000 13 H 4.935741 3.758146 0.000000 14 H 4.432084 2.556541 1.809437 0.000000 15 H 3.758146 3.366450 2.965429 2.190224 0.000000 16 H 4.243860 4.432084 2.520157 2.965429 1.809437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204032 1.055380 0.178529 2 6 0 0.000000 1.388066 -0.414630 3 6 0 -1.204032 1.055380 0.178529 4 6 0 -1.204032 -1.055380 0.178529 5 6 0 0.000000 -1.388066 -0.414630 6 6 0 1.204032 -1.055380 0.178529 7 1 0 2.121930 1.260078 -0.340682 8 1 0 0.000000 1.570172 -1.476236 9 1 0 0.000000 -1.570172 -1.476236 10 1 0 1.278270 -1.095112 1.251513 11 1 0 2.121930 -1.260078 -0.340682 12 1 0 1.278270 1.095112 1.251513 13 1 0 -2.121930 1.260078 -0.340682 14 1 0 -1.278270 1.095112 1.251513 15 1 0 -1.278270 -1.095112 1.251513 16 1 0 -2.121930 -1.260078 -0.340682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5468824 3.8074278 2.4038918 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4225759223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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= 4895732. SCF Done: E(RHF) = -231.602631882 A.U. after 9 cycles Convg = 0.5272D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353323 0.001683582 -0.001896851 2 6 0.000364213 -0.000592449 0.000022275 3 6 0.001078850 0.002169797 -0.000827885 4 6 0.000458849 -0.002023788 0.001500356 5 6 0.000486697 0.000236016 -0.000437681 6 6 -0.000266678 -0.002510003 0.000431389 7 1 0.000280945 0.000154402 -0.000377021 8 1 0.000372549 -0.000708712 0.000069499 9 1 0.000526434 0.000332142 -0.000508374 10 1 -0.001040057 0.000933957 0.000331161 11 1 0.000190853 -0.000454964 -0.000038707 12 1 -0.001172626 0.000037282 0.000828988 13 1 0.000375462 0.000217743 -0.000237763 14 1 -0.001213378 0.000009971 0.000768945 15 1 -0.001080809 0.000906647 0.000271119 16 1 0.000285371 -0.000391623 0.000100551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002510003 RMS 0.000886516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001713578 RMS 0.000512551 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Eigenvalues --- 0.00585 0.01383 0.01601 0.01994 0.03347 Eigenvalues --- 0.03997 0.04152 0.05303 0.05339 0.06064 Eigenvalues --- 0.06208 0.06443 0.06672 0.06772 0.07124 Eigenvalues --- 0.07875 0.08169 0.08215 0.08289 0.08661 Eigenvalues --- 0.09900 0.09965 0.14855 0.14884 0.15480 Eigenvalues --- 0.16064 0.19282 0.30625 0.34437 0.34437 Eigenvalues --- 0.34437 0.34440 0.34440 0.34440 0.34474 Eigenvalues --- 0.34598 0.34610 0.38553 0.39106 0.40587 Eigenvalues --- 0.42187 0.485221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00303 0.00000 0.00000 -0.00303 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00303 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00303 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01084 0.00920 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00466 -0.00466 -0.00882 0.01084 -0.00920 A10 A11 A12 A13 A14 1 -0.00999 0.01342 0.00120 0.00882 -0.01342 A15 A16 A17 A18 A19 1 0.00999 0.00920 -0.01084 -0.00120 0.00000 A20 A21 A22 A23 A24 1 0.00466 -0.00466 -0.00920 0.01084 0.00120 A25 A26 A27 A28 A29 1 0.00882 0.00999 -0.01342 -0.00882 0.01342 A30 D1 D2 D3 D4 1 -0.00999 -0.08408 -0.08309 -0.08996 -0.08897 D5 D6 D7 D8 D9 1 -0.09744 -0.08408 -0.08996 -0.09645 -0.08309 D10 D11 D12 D13 D14 1 -0.08897 0.20360 0.21074 0.20772 0.20772 D15 D16 D17 D18 D19 1 0.21486 0.21184 0.21074 0.21788 0.21486 D20 D21 D22 D23 D24 1 -0.09744 -0.09645 -0.08996 -0.08897 -0.08408 D25 D26 D27 D28 D29 1 -0.08309 -0.08996 -0.08408 -0.08897 -0.08309 D30 D31 D32 D33 D34 1 -0.09744 -0.09645 0.20360 0.21074 0.20772 D35 D36 D37 D38 D39 1 0.20772 0.21486 0.21184 0.21074 0.21788 D40 D41 D42 1 0.21486 -0.09744 -0.09645 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05333 0.00303 0.00000 0.00585 2 R2 0.00412 0.00000 0.00000 0.01383 3 R3 0.00305 0.00000 -0.00071 0.01601 4 R4 -0.05333 -0.00303 0.00000 0.01994 5 R5 0.00000 0.00000 0.00050 0.03347 6 R6 0.58284 0.00000 0.00000 0.03997 7 R7 -0.00412 0.00000 0.00000 0.04152 8 R8 -0.00305 0.00000 0.00000 0.05303 9 R9 -0.05333 0.00303 0.00000 0.05339 10 R10 -0.00305 0.00000 -0.00024 0.06064 11 R11 -0.00412 0.00000 0.00000 0.06208 12 R12 0.05333 -0.00303 0.00000 0.06443 13 R13 0.00000 0.00000 0.00000 0.06672 14 R14 0.00305 0.00000 0.00000 0.06772 15 R15 0.00412 0.00000 -0.00038 0.07124 16 R16 -0.58284 0.00000 0.00000 0.07875 17 A1 -0.04545 -0.01084 0.00059 0.08169 18 A2 -0.01651 0.00920 0.00000 0.08215 19 A3 -0.02206 -0.00120 0.00000 0.08289 20 A4 0.00000 0.00000 0.00000 0.08661 21 A5 -0.00668 0.00466 0.00000 0.09900 22 A6 0.00668 -0.00466 0.00012 0.09965 23 A7 -0.10984 -0.00882 0.00000 0.14855 24 A8 0.04545 0.01084 0.00000 0.14884 25 A9 0.01651 -0.00920 0.00005 0.15480 26 A10 -0.04337 -0.00999 0.00000 0.16064 27 A11 -0.00150 0.01342 0.00000 0.19282 28 A12 0.02206 0.00120 0.00197 0.30625 29 A13 -0.10984 0.00882 0.00000 0.34437 30 A14 -0.00150 -0.01342 0.00000 0.34437 31 A15 -0.04337 0.00999 0.00000 0.34437 32 A16 0.01651 0.00920 0.00000 0.34440 33 A17 0.04545 -0.01084 0.00000 0.34440 34 A18 0.02206 -0.00120 0.00000 0.34440 35 A19 0.00000 0.00000 0.00062 0.34474 36 A20 0.00668 0.00466 0.00000 0.34598 37 A21 -0.00668 -0.00466 -0.00264 0.34610 38 A22 -0.01651 -0.00920 0.00000 0.38553 39 A23 -0.04545 0.01084 -0.00279 0.39106 40 A24 -0.02206 0.00120 0.00000 0.40587 41 A25 0.10984 0.00882 0.00000 0.42187 42 A26 0.04337 0.00999 -0.00167 0.48522 43 A27 0.00150 -0.01342 0.000001000.00000 44 A28 0.10984 -0.00882 0.000001000.00000 45 A29 0.00150 0.01342 0.000001000.00000 46 A30 0.04337 -0.00999 0.000001000.00000 47 D1 0.16482 -0.08408 0.000001000.00000 48 D2 0.16339 -0.08309 0.000001000.00000 49 D3 -0.00607 -0.08996 0.000001000.00000 50 D4 -0.00750 -0.08897 0.000001000.00000 51 D5 0.05575 -0.09744 0.000001000.00000 52 D6 0.16482 -0.08408 0.000001000.00000 53 D7 -0.00607 -0.08996 0.000001000.00000 54 D8 0.05432 -0.09645 0.000001000.00000 55 D9 0.16339 -0.08309 0.000001000.00000 56 D10 -0.00750 -0.08897 0.000001000.00000 57 D11 0.00000 0.20360 0.000001000.00000 58 D12 -0.00370 0.21074 0.000001000.00000 59 D13 0.01281 0.20772 0.000001000.00000 60 D14 -0.01281 0.20772 0.000001000.00000 61 D15 -0.01651 0.21486 0.000001000.00000 62 D16 0.00000 0.21184 0.000001000.00000 63 D17 0.00370 0.21074 0.000001000.00000 64 D18 0.00000 0.21788 0.000001000.00000 65 D19 0.01651 0.21486 0.000001000.00000 66 D20 -0.05575 -0.09744 0.000001000.00000 67 D21 -0.05432 -0.09645 0.000001000.00000 68 D22 0.00607 -0.08996 0.000001000.00000 69 D23 0.00750 -0.08897 0.000001000.00000 70 D24 -0.16482 -0.08408 0.000001000.00000 71 D25 -0.16339 -0.08309 0.000001000.00000 72 D26 0.00607 -0.08996 0.000001000.00000 73 D27 -0.16482 -0.08408 0.000001000.00000 74 D28 0.00750 -0.08897 0.000001000.00000 75 D29 -0.16339 -0.08309 0.000001000.00000 76 D30 0.05575 -0.09744 0.000001000.00000 77 D31 0.05432 -0.09645 0.000001000.00000 78 D32 0.00000 0.20360 0.000001000.00000 79 D33 -0.00370 0.21074 0.000001000.00000 80 D34 0.01281 0.20772 0.000001000.00000 81 D35 -0.01281 0.20772 0.000001000.00000 82 D36 -0.01651 0.21486 0.000001000.00000 83 D37 0.00000 0.21184 0.000001000.00000 84 D38 0.00370 0.21074 0.000001000.00000 85 D39 0.00000 0.21788 0.000001000.00000 86 D40 0.01651 0.21486 0.000001000.00000 87 D41 -0.05575 -0.09744 0.000001000.00000 88 D42 -0.05432 -0.09645 0.000001000.00000 RFO step: Lambda0=5.852950483D-03 Lambda=-1.06076052D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396904 RMS(Int)= 0.00002051 Iteration 2 RMS(Cart)= 0.00001936 RMS(Int)= 0.00001216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61316 0.00029 0.00000 0.00065 0.00030 2.61346 R2 2.03004 -0.00002 0.00000 -0.00023 -0.00023 2.02981 R3 2.03388 -0.00136 0.00000 -0.00422 -0.00150 2.03238 R4 2.61316 0.00029 0.00000 0.00060 0.00030 2.61346 R5 2.03545 -0.00063 0.00000 -0.00068 -0.00068 2.03477 R6 3.98876 0.00171 0.00000 0.01478 0.01515 4.00390 R7 2.03004 -0.00002 0.00000 -0.00023 -0.00023 2.02981 R8 2.03388 -0.00136 0.00000 -0.00422 -0.00150 2.03238 R9 2.61316 0.00029 0.00000 0.00065 0.00030 2.61346 R10 2.03388 -0.00136 0.00000 -0.00422 -0.00150 2.03238 R11 2.03004 -0.00002 0.00000 -0.00023 -0.00023 2.02981 R12 2.61316 0.00029 0.00000 0.00060 0.00030 2.61346 R13 2.03545 -0.00063 0.00000 -0.00068 -0.00068 2.03477 R14 2.03388 -0.00136 0.00000 -0.00422 -0.00150 2.03238 R15 2.03004 -0.00002 0.00000 -0.00023 -0.00023 2.02981 R16 3.98876 0.00171 0.00000 0.01478 0.01515 4.00390 A1 2.08382 0.00011 0.00000 0.00217 0.00209 2.08590 A2 2.07009 0.00010 0.00000 0.00250 0.00085 2.07095 A3 1.99970 -0.00012 0.00000 -0.00073 0.00169 2.00139 A4 2.11326 0.00142 0.00000 0.00576 0.00674 2.12000 A5 2.05268 -0.00068 0.00000 -0.00019 -0.00082 2.05186 A6 2.05268 -0.00068 0.00000 -0.00027 -0.00082 2.05186 A7 1.81376 -0.00033 0.00000 -0.00376 -0.00372 1.81005 A8 2.08382 0.00011 0.00000 0.00234 0.00209 2.08590 A9 2.07009 0.00010 0.00000 0.00235 0.00085 2.07095 A10 1.76252 0.00039 0.00000 -0.00058 -0.00093 1.76159 A11 1.60772 -0.00025 0.00000 -0.00327 -0.00418 1.60354 A12 1.99970 -0.00012 0.00000 -0.00071 0.00169 2.00139 A13 1.81376 -0.00033 0.00000 -0.00362 -0.00372 1.81005 A14 1.60772 -0.00025 0.00000 -0.00348 -0.00418 1.60354 A15 1.76252 0.00039 0.00000 -0.00042 -0.00093 1.76159 A16 2.07009 0.00010 0.00000 0.00250 0.00085 2.07095 A17 2.08382 0.00011 0.00000 0.00217 0.00209 2.08590 A18 1.99970 -0.00012 0.00000 -0.00073 0.00169 2.00139 A19 2.11326 0.00142 0.00000 0.00576 0.00674 2.12000 A20 2.05268 -0.00068 0.00000 -0.00019 -0.00082 2.05186 A21 2.05268 -0.00068 0.00000 -0.00027 -0.00082 2.05186 A22 2.07009 0.00010 0.00000 0.00235 0.00085 2.07095 A23 2.08382 0.00011 0.00000 0.00234 0.00209 2.08590 A24 1.99970 -0.00012 0.00000 -0.00071 0.00169 2.00139 A25 1.81376 -0.00033 0.00000 -0.00362 -0.00372 1.81005 A26 1.76252 0.00039 0.00000 -0.00042 -0.00093 1.76159 A27 1.60772 -0.00025 0.00000 -0.00348 -0.00418 1.60354 A28 1.81376 -0.00033 0.00000 -0.00376 -0.00372 1.81005 A29 1.60772 -0.00025 0.00000 -0.00327 -0.00418 1.60354 A30 1.76252 0.00039 0.00000 -0.00058 -0.00093 1.76159 D1 3.06089 0.00018 0.00000 0.00166 0.00120 3.06209 D2 0.30660 0.00017 0.00000 -0.01346 -0.01358 0.29302 D3 -0.63375 0.00033 0.00000 0.00912 0.01086 -0.62290 D4 2.89514 0.00032 0.00000 -0.00600 -0.00392 2.89122 D5 -1.11651 0.00013 0.00000 -0.00520 -0.00396 -1.12047 D6 -3.06089 -0.00018 0.00000 -0.00298 -0.00120 -3.06209 D7 0.63375 -0.00033 0.00000 -0.01053 -0.01086 0.62290 D8 1.63778 0.00014 0.00000 0.00993 0.01082 1.64860 D9 -0.30660 -0.00017 0.00000 0.01215 0.01358 -0.29302 D10 -2.89514 -0.00032 0.00000 0.00460 0.00392 -2.89122 D11 0.00000 0.00000 0.00000 0.00160 0.00000 0.00000 D12 2.09762 -0.00003 0.00000 0.00246 -0.00106 2.09656 D13 -2.16907 -0.00016 0.00000 0.00084 -0.00041 -2.16948 D14 2.16907 0.00016 0.00000 0.00242 0.00041 2.16948 D15 -2.01650 0.00013 0.00000 0.00328 -0.00065 -2.01715 D16 0.00000 0.00000 0.00000 0.00166 0.00000 0.00000 D17 -2.09762 0.00003 0.00000 0.00084 0.00106 -2.09656 D18 0.00000 0.00000 0.00000 0.00171 0.00000 0.00000 D19 2.01650 -0.00013 0.00000 0.00009 0.00065 2.01715 D20 1.11651 -0.00013 0.00000 0.00367 0.00396 1.12047 D21 -1.63778 -0.00014 0.00000 -0.01144 -0.01082 -1.64860 D22 -0.63375 0.00033 0.00000 0.00912 0.01086 -0.62290 D23 2.89514 0.00032 0.00000 -0.00600 -0.00392 2.89122 D24 3.06089 0.00018 0.00000 0.00166 0.00120 3.06209 D25 0.30660 0.00017 0.00000 -0.01346 -0.01358 0.29302 D26 0.63375 -0.00033 0.00000 -0.01053 -0.01086 0.62290 D27 -3.06089 -0.00018 0.00000 -0.00298 -0.00120 -3.06209 D28 -2.89514 -0.00032 0.00000 0.00460 0.00392 -2.89122 D29 -0.30660 -0.00017 0.00000 0.01215 0.01358 -0.29302 D30 1.11651 -0.00013 0.00000 0.00367 0.00396 1.12047 D31 -1.63778 -0.00014 0.00000 -0.01144 -0.01082 -1.64860 D32 0.00000 0.00000 0.00000 0.00160 0.00000 0.00000 D33 -2.09762 0.00003 0.00000 0.00084 0.00106 -2.09656 D34 2.16907 0.00016 0.00000 0.00242 0.00041 2.16948 D35 -2.16907 -0.00016 0.00000 0.00084 -0.00041 -2.16948 D36 2.01650 -0.00013 0.00000 0.00009 0.00065 2.01715 D37 0.00000 0.00000 0.00000 0.00166 0.00000 0.00000 D38 2.09762 -0.00003 0.00000 0.00246 -0.00106 2.09656 D39 0.00000 0.00000 0.00000 0.00171 0.00000 0.00000 D40 -2.01650 0.00013 0.00000 0.00328 -0.00065 -2.01715 D41 -1.11651 0.00013 0.00000 -0.00520 -0.00396 -1.12047 D42 1.63778 0.00014 0.00000 0.00993 0.01082 1.64860 Item Value Threshold Converged? Maximum Force 0.001714 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.013674 0.001800 NO RMS Displacement 0.003657 0.001200 NO Predicted change in Energy=-4.380241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084530 -0.576381 0.222701 2 6 0 0.094247 0.341068 1.242003 3 6 0 1.183686 0.273517 2.091244 4 6 0 0.912073 -1.563628 3.111211 5 6 0 -0.261392 -2.064418 2.577507 6 6 0 -0.356143 -2.413527 1.242667 7 1 0 -0.978380 -0.539362 -0.371790 8 1 0 -0.772718 0.879312 1.585610 9 1 0 -1.177109 -1.855925 3.104189 10 1 0 0.501626 -2.848302 0.761128 11 1 0 -1.302218 -2.729751 0.844295 12 1 0 0.782267 -0.950090 -0.292742 13 1 0 1.253917 0.956619 2.917196 14 1 0 2.129535 -0.047214 1.692273 15 1 0 1.848893 -1.945427 2.746143 16 1 0 0.930078 -1.233770 4.133280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382986 0.000000 3 C 2.412914 1.382986 0.000000 4 C 3.211131 2.791172 2.118775 0.000000 5 C 2.791172 2.774241 2.791172 1.382986 0.000000 6 C 2.118775 2.791172 3.211131 2.412914 1.382986 7 H 1.074131 2.128382 3.376660 4.093192 3.396795 8 H 2.109542 1.076755 2.109542 3.336755 3.148152 9 H 3.336755 3.148152 3.336755 2.109542 1.076755 10 H 2.407303 3.251043 3.461239 2.709565 2.120354 11 H 2.550714 3.396795 4.093192 3.376660 2.128382 12 H 1.075489 2.120354 2.709565 3.461239 3.251043 13 H 3.376660 2.128382 1.074131 2.550714 3.396795 14 H 2.709565 2.120354 1.075489 2.407303 3.251043 15 H 3.461239 3.251043 2.407303 1.075489 2.120354 16 H 4.093192 3.396795 2.550714 1.074131 2.128382 6 7 8 9 10 6 C 0.000000 7 H 2.550714 0.000000 8 H 3.336755 2.426179 0.000000 9 H 2.109542 3.722265 3.154542 0.000000 10 H 1.075489 2.967343 4.024777 3.048425 0.000000 11 H 1.074131 2.526170 3.722265 2.426179 1.809648 12 H 2.407303 1.809648 3.048425 4.024777 2.189204 13 H 4.093192 4.247180 2.426179 3.722265 4.437567 14 H 3.461239 3.763203 3.048425 4.024777 3.370936 15 H 2.709565 4.437567 4.024777 3.048425 2.563318 16 H 3.376660 4.941667 3.722265 2.426179 3.763203 11 12 13 14 15 11 H 0.000000 12 H 2.967343 0.000000 13 H 4.941667 3.763203 0.000000 14 H 4.437567 2.563318 1.809648 0.000000 15 H 3.763203 3.370936 2.967343 2.189204 0.000000 16 H 4.247180 4.437567 2.526170 2.967343 1.809648 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206457 1.059388 0.178095 2 6 0 0.000000 1.387120 -0.413263 3 6 0 -1.206457 1.059388 0.178095 4 6 0 -1.206457 -1.059388 0.178095 5 6 0 0.000000 -1.387120 -0.413263 6 6 0 1.206457 -1.059388 0.178095 7 1 0 2.123590 1.263085 -0.342608 8 1 0 0.000000 1.577271 -1.473094 9 1 0 0.000000 -1.577271 -1.473094 10 1 0 1.281659 -1.094602 1.250374 11 1 0 2.123590 -1.263085 -0.342608 12 1 0 1.281659 1.094602 1.250374 13 1 0 -2.123590 1.263085 -0.342608 14 1 0 -1.281659 1.094602 1.250374 15 1 0 -1.281659 -1.094602 1.250374 16 1 0 -2.123590 -1.263085 -0.342608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352698 3.7972556 2.3952453 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2004125734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602691376 A.U. after 8 cycles Convg = 0.8542D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000723946 0.001474585 -0.000279085 2 6 0.000613996 0.000696971 -0.000733745 3 6 0.000005170 0.000992896 -0.001338103 4 6 -0.000380881 -0.001618290 0.000111604 5 6 0.000348313 -0.001100067 0.000263954 6 6 0.000337894 -0.001136600 0.001170622 7 1 0.000303138 0.000360952 -0.000323950 8 1 -0.000010376 -0.000956549 0.000442124 9 1 0.000257182 0.000853166 -0.000562613 10 1 -0.000682564 0.000616459 0.000080239 11 1 0.000172949 -0.000519622 0.000164937 12 1 -0.000787270 -0.000091757 0.000473434 13 1 0.000265714 0.000335872 -0.000379089 14 1 -0.000703721 -0.000035766 0.000596533 15 1 -0.000599015 0.000672450 0.000203338 16 1 0.000135525 -0.000544701 0.000109798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618290 RMS 0.000659022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001601472 RMS 0.000383243 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 Eigenvalues --- 0.00586 0.01287 0.01388 0.01982 0.02718 Eigenvalues --- 0.04007 0.04118 0.05291 0.05347 0.06120 Eigenvalues --- 0.06233 0.06429 0.06646 0.06762 0.07106 Eigenvalues --- 0.07873 0.08084 0.08204 0.08284 0.08665 Eigenvalues --- 0.09868 0.09886 0.14943 0.14969 0.15869 Eigenvalues --- 0.16002 0.19285 0.28768 0.34437 0.34437 Eigenvalues --- 0.34437 0.34440 0.34440 0.34440 0.34478 Eigenvalues --- 0.34598 0.34649 0.37827 0.38552 0.40603 Eigenvalues --- 0.42203 0.467681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01089 0.00930 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00446 -0.00446 -0.00879 0.01089 -0.00930 A10 A11 A12 A13 A14 1 -0.01005 0.01347 0.00119 0.00879 -0.01347 A15 A16 A17 A18 A19 1 0.01005 0.00930 -0.01089 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00446 -0.00446 -0.00930 0.01089 0.00119 A25 A26 A27 A28 A29 1 0.00879 0.01005 -0.01347 -0.00879 0.01347 A30 D1 D2 D3 D4 1 -0.01005 -0.08402 -0.08311 -0.08988 -0.08897 D5 D6 D7 D8 D9 1 -0.09748 -0.08402 -0.08988 -0.09657 -0.08311 D10 D11 D12 D13 D14 1 -0.08897 0.20346 0.21070 0.20768 0.20768 D15 D16 D17 D18 D19 1 0.21492 0.21189 0.21070 0.21795 0.21492 D20 D21 D22 D23 D24 1 -0.09748 -0.09657 -0.08988 -0.08897 -0.08402 D25 D26 D27 D28 D29 1 -0.08311 -0.08988 -0.08402 -0.08897 -0.08311 D30 D31 D32 D33 D34 1 -0.09748 -0.09657 0.20346 0.21070 0.20768 D35 D36 D37 D38 D39 1 0.20768 0.21492 0.21189 0.21070 0.21795 D40 D41 D42 1 0.21492 -0.09748 -0.09657 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05332 0.00301 0.00000 0.00586 2 R2 0.00412 0.00000 0.00073 0.01287 3 R3 0.00305 0.00000 0.00000 0.01388 4 R4 -0.05332 -0.00301 0.00000 0.01982 5 R5 0.00000 0.00000 0.00061 0.02718 6 R6 0.58295 0.00000 0.00000 0.04007 7 R7 -0.00412 0.00000 0.00000 0.04118 8 R8 -0.00305 0.00000 0.00000 0.05291 9 R9 -0.05332 0.00301 0.00000 0.05347 10 R10 -0.00305 0.00000 0.00013 0.06120 11 R11 -0.00412 0.00000 0.00000 0.06233 12 R12 0.05332 -0.00301 0.00000 0.06429 13 R13 0.00000 0.00000 0.00000 0.06646 14 R14 0.00305 0.00000 0.00000 0.06762 15 R15 0.00412 0.00000 0.00047 0.07106 16 R16 -0.58295 0.00000 0.00000 0.07873 17 A1 -0.04497 -0.01089 0.00066 0.08084 18 A2 -0.01585 0.00930 0.00000 0.08204 19 A3 -0.02165 -0.00119 0.00000 0.08284 20 A4 0.00000 0.00000 0.00000 0.08665 21 A5 -0.00674 0.00446 0.00000 0.09868 22 A6 0.00674 -0.00446 0.00020 0.09886 23 A7 -0.10982 -0.00879 0.00000 0.14943 24 A8 0.04497 0.01089 0.00000 0.14969 25 A9 0.01585 -0.00930 -0.00150 0.15869 26 A10 -0.04340 -0.01005 0.00000 0.16002 27 A11 -0.00129 0.01347 0.00000 0.19285 28 A12 0.02165 0.00119 0.00101 0.28768 29 A13 -0.10982 0.00879 0.00000 0.34437 30 A14 -0.00129 -0.01347 0.00000 0.34437 31 A15 -0.04340 0.01005 0.00000 0.34437 32 A16 0.01585 0.00930 0.00000 0.34440 33 A17 0.04497 -0.01089 0.00000 0.34440 34 A18 0.02165 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00018 0.34478 36 A20 0.00674 0.00446 0.00000 0.34598 37 A21 -0.00674 -0.00446 -0.00165 0.34649 38 A22 -0.01585 -0.00930 -0.00077 0.37827 39 A23 -0.04497 0.01089 0.00000 0.38552 40 A24 -0.02165 0.00119 0.00000 0.40603 41 A25 0.10982 0.00879 0.00000 0.42203 42 A26 0.04340 0.01005 -0.00216 0.46768 43 A27 0.00129 -0.01347 0.000001000.00000 44 A28 0.10982 -0.00879 0.000001000.00000 45 A29 0.00129 0.01347 0.000001000.00000 46 A30 0.04340 -0.01005 0.000001000.00000 47 D1 0.16493 -0.08402 0.000001000.00000 48 D2 0.16355 -0.08311 0.000001000.00000 49 D3 -0.00628 -0.08988 0.000001000.00000 50 D4 -0.00766 -0.08897 0.000001000.00000 51 D5 0.05541 -0.09748 0.000001000.00000 52 D6 0.16493 -0.08402 0.000001000.00000 53 D7 -0.00628 -0.08988 0.000001000.00000 54 D8 0.05403 -0.09657 0.000001000.00000 55 D9 0.16355 -0.08311 0.000001000.00000 56 D10 -0.00766 -0.08897 0.000001000.00000 57 D11 0.00000 0.20346 0.000001000.00000 58 D12 -0.00353 0.21070 0.000001000.00000 59 D13 0.01282 0.20768 0.000001000.00000 60 D14 -0.01282 0.20768 0.000001000.00000 61 D15 -0.01635 0.21492 0.000001000.00000 62 D16 0.00000 0.21189 0.000001000.00000 63 D17 0.00353 0.21070 0.000001000.00000 64 D18 0.00000 0.21795 0.000001000.00000 65 D19 0.01635 0.21492 0.000001000.00000 66 D20 -0.05541 -0.09748 0.000001000.00000 67 D21 -0.05403 -0.09657 0.000001000.00000 68 D22 0.00628 -0.08988 0.000001000.00000 69 D23 0.00766 -0.08897 0.000001000.00000 70 D24 -0.16493 -0.08402 0.000001000.00000 71 D25 -0.16355 -0.08311 0.000001000.00000 72 D26 0.00628 -0.08988 0.000001000.00000 73 D27 -0.16493 -0.08402 0.000001000.00000 74 D28 0.00766 -0.08897 0.000001000.00000 75 D29 -0.16355 -0.08311 0.000001000.00000 76 D30 0.05541 -0.09748 0.000001000.00000 77 D31 0.05403 -0.09657 0.000001000.00000 78 D32 0.00000 0.20346 0.000001000.00000 79 D33 -0.00353 0.21070 0.000001000.00000 80 D34 0.01282 0.20768 0.000001000.00000 81 D35 -0.01282 0.20768 0.000001000.00000 82 D36 -0.01635 0.21492 0.000001000.00000 83 D37 0.00000 0.21189 0.000001000.00000 84 D38 0.00353 0.21070 0.000001000.00000 85 D39 0.00000 0.21795 0.000001000.00000 86 D40 0.01635 0.21492 0.000001000.00000 87 D41 -0.05541 -0.09748 0.000001000.00000 88 D42 -0.05403 -0.09657 0.000001000.00000 RFO step: Lambda0=5.855503018D-03 Lambda=-1.00856269D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00486041 RMS(Int)= 0.00001662 Iteration 2 RMS(Cart)= 0.00001557 RMS(Int)= 0.00001181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61346 -0.00071 0.00000 -0.00290 -0.00302 2.61044 R2 2.02981 -0.00006 0.00000 -0.00060 -0.00060 2.02921 R3 2.03238 -0.00083 0.00000 -0.00253 -0.00158 2.03080 R4 2.61346 -0.00071 0.00000 -0.00292 -0.00302 2.61044 R5 2.03477 -0.00033 0.00000 0.00029 0.00029 2.03506 R6 4.00390 0.00160 0.00000 0.02969 0.02981 4.03372 R7 2.02981 -0.00006 0.00000 -0.00060 -0.00060 2.02921 R8 2.03238 -0.00083 0.00000 -0.00253 -0.00158 2.03080 R9 2.61346 -0.00071 0.00000 -0.00290 -0.00302 2.61044 R10 2.03238 -0.00083 0.00000 -0.00253 -0.00158 2.03080 R11 2.02981 -0.00006 0.00000 -0.00060 -0.00060 2.02921 R12 2.61346 -0.00071 0.00000 -0.00292 -0.00302 2.61044 R13 2.03477 -0.00033 0.00000 0.00029 0.00029 2.03506 R14 2.03238 -0.00083 0.00000 -0.00253 -0.00158 2.03080 R15 2.02981 -0.00006 0.00000 -0.00060 -0.00060 2.02921 R16 4.00390 0.00160 0.00000 0.02969 0.02981 4.03372 A1 2.08590 -0.00011 0.00000 0.00065 0.00061 2.08651 A2 2.07095 0.00015 0.00000 0.00416 0.00356 2.07451 A3 2.00139 -0.00009 0.00000 0.00083 0.00165 2.00304 A4 2.12000 0.00014 0.00000 -0.00175 -0.00142 2.11858 A5 2.05186 -0.00011 0.00000 0.00299 0.00276 2.05462 A6 2.05186 -0.00011 0.00000 0.00296 0.00276 2.05462 A7 1.81005 0.00005 0.00000 -0.00354 -0.00354 1.80651 A8 2.08590 -0.00011 0.00000 0.00071 0.00061 2.08651 A9 2.07095 0.00015 0.00000 0.00411 0.00356 2.07451 A10 1.76159 0.00032 0.00000 -0.00191 -0.00203 1.75957 A11 1.60354 -0.00029 0.00000 -0.00531 -0.00562 1.59793 A12 2.00139 -0.00009 0.00000 0.00084 0.00165 2.00304 A13 1.81005 0.00005 0.00000 -0.00349 -0.00354 1.80651 A14 1.60354 -0.00029 0.00000 -0.00539 -0.00562 1.59793 A15 1.76159 0.00032 0.00000 -0.00186 -0.00203 1.75957 A16 2.07095 0.00015 0.00000 0.00416 0.00356 2.07451 A17 2.08590 -0.00011 0.00000 0.00065 0.00061 2.08651 A18 2.00139 -0.00009 0.00000 0.00083 0.00165 2.00304 A19 2.12000 0.00014 0.00000 -0.00175 -0.00142 2.11858 A20 2.05186 -0.00011 0.00000 0.00299 0.00276 2.05462 A21 2.05186 -0.00011 0.00000 0.00296 0.00276 2.05462 A22 2.07095 0.00015 0.00000 0.00411 0.00356 2.07451 A23 2.08590 -0.00011 0.00000 0.00071 0.00061 2.08651 A24 2.00139 -0.00009 0.00000 0.00084 0.00165 2.00304 A25 1.81005 0.00005 0.00000 -0.00349 -0.00354 1.80651 A26 1.76159 0.00032 0.00000 -0.00186 -0.00203 1.75957 A27 1.60354 -0.00029 0.00000 -0.00539 -0.00562 1.59793 A28 1.81005 0.00005 0.00000 -0.00354 -0.00354 1.80651 A29 1.60354 -0.00029 0.00000 -0.00531 -0.00562 1.59793 A30 1.76159 0.00032 0.00000 -0.00191 -0.00203 1.75957 D1 3.06209 0.00019 0.00000 0.00365 0.00349 3.06558 D2 0.29302 0.00047 0.00000 -0.00965 -0.00969 0.28333 D3 -0.62290 0.00008 0.00000 0.01518 0.01579 -0.60711 D4 2.89122 0.00035 0.00000 0.00187 0.00261 2.89383 D5 -1.12047 0.00018 0.00000 -0.00864 -0.00820 -1.12866 D6 -3.06209 -0.00019 0.00000 -0.00411 -0.00349 -3.06558 D7 0.62290 -0.00008 0.00000 -0.01567 -0.01579 0.60711 D8 1.64860 -0.00009 0.00000 0.00467 0.00498 1.65359 D9 -0.29302 -0.00047 0.00000 0.00919 0.00969 -0.28333 D10 -2.89122 -0.00035 0.00000 -0.00236 -0.00261 -2.89383 D11 0.00000 0.00000 0.00000 0.00056 0.00000 0.00000 D12 2.09656 0.00008 0.00000 0.00265 0.00143 2.09799 D13 -2.16948 -0.00003 0.00000 0.00203 0.00159 -2.16789 D14 2.16948 0.00003 0.00000 -0.00089 -0.00159 2.16789 D15 -2.01715 0.00011 0.00000 0.00120 -0.00016 -2.01731 D16 0.00000 0.00000 0.00000 0.00058 0.00000 0.00000 D17 -2.09656 -0.00008 0.00000 -0.00150 -0.00143 -2.09799 D18 0.00000 0.00000 0.00000 0.00059 0.00000 0.00000 D19 2.01715 -0.00011 0.00000 -0.00003 0.00016 2.01731 D20 1.12047 -0.00018 0.00000 0.00810 0.00820 1.12866 D21 -1.64860 0.00009 0.00000 -0.00520 -0.00498 -1.65359 D22 -0.62290 0.00008 0.00000 0.01518 0.01579 -0.60711 D23 2.89122 0.00035 0.00000 0.00187 0.00261 2.89383 D24 3.06209 0.00019 0.00000 0.00365 0.00349 3.06558 D25 0.29302 0.00047 0.00000 -0.00965 -0.00969 0.28333 D26 0.62290 -0.00008 0.00000 -0.01567 -0.01579 0.60711 D27 -3.06209 -0.00019 0.00000 -0.00411 -0.00349 -3.06558 D28 -2.89122 -0.00035 0.00000 -0.00236 -0.00261 -2.89383 D29 -0.29302 -0.00047 0.00000 0.00919 0.00969 -0.28333 D30 1.12047 -0.00018 0.00000 0.00810 0.00820 1.12866 D31 -1.64860 0.00009 0.00000 -0.00520 -0.00498 -1.65359 D32 0.00000 0.00000 0.00000 0.00056 0.00000 0.00000 D33 -2.09656 -0.00008 0.00000 -0.00150 -0.00143 -2.09799 D34 2.16948 0.00003 0.00000 -0.00089 -0.00159 2.16789 D35 -2.16948 -0.00003 0.00000 0.00203 0.00159 -2.16789 D36 2.01715 -0.00011 0.00000 -0.00003 0.00016 2.01731 D37 0.00000 0.00000 0.00000 0.00058 0.00000 0.00000 D38 2.09656 0.00008 0.00000 0.00265 0.00143 2.09799 D39 0.00000 0.00000 0.00000 0.00059 0.00000 0.00000 D40 -2.01715 0.00011 0.00000 0.00120 -0.00016 -2.01731 D41 -1.12047 0.00018 0.00000 -0.00864 -0.00820 -1.12866 D42 1.64860 -0.00009 0.00000 0.00467 0.00498 1.65359 Item Value Threshold Converged? Maximum Force 0.001601 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.014484 0.001800 NO RMS Displacement 0.004819 0.001200 NO Predicted change in Energy=-4.949871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082143 -0.569043 0.220167 2 6 0 0.092553 0.344320 1.241673 3 6 0 1.184100 0.279533 2.085803 4 6 0 0.910464 -1.571292 3.113364 5 6 0 -0.263794 -2.065954 2.579835 6 6 0 -0.355778 -2.419869 1.247728 7 1 0 -0.975882 -0.534428 -0.374062 8 1 0 -0.773561 0.885423 1.583403 9 1 0 -1.179556 -1.860658 3.108002 10 1 0 0.502947 -2.848749 0.764474 11 1 0 -1.301180 -2.734688 0.847502 12 1 0 0.784058 -0.947365 -0.291157 13 1 0 1.255058 0.960644 2.912925 14 1 0 2.128037 -0.046693 1.689014 15 1 0 1.846926 -1.948077 2.744645 16 1 0 0.929760 -1.239616 4.134489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381385 0.000000 3 C 2.409160 1.381385 0.000000 4 C 3.218752 2.800317 2.134553 0.000000 5 C 2.800317 2.779763 2.800317 1.381385 0.000000 6 C 2.134553 2.800317 3.218752 2.409160 1.381385 7 H 1.073814 2.127053 3.373276 4.098236 3.402668 8 H 2.109963 1.076906 2.109963 3.348459 3.156480 9 H 3.348459 3.156480 3.348459 2.109963 1.076906 10 H 2.415711 3.254509 3.463528 2.704672 2.120424 11 H 2.563127 3.402668 4.098236 3.373276 2.127053 12 H 1.074655 2.120424 2.704672 3.463528 3.254509 13 H 3.373276 2.127053 1.073814 2.563127 3.402668 14 H 2.704672 2.120424 1.074655 2.415711 3.254509 15 H 3.463528 3.254509 2.415711 1.074655 2.120424 16 H 4.098236 3.402668 2.563127 1.073814 2.127053 6 7 8 9 10 6 C 0.000000 7 H 2.563127 0.000000 8 H 3.348459 2.426640 0.000000 9 H 2.109963 3.731640 3.167049 0.000000 10 H 1.074655 2.973093 4.030405 3.049470 0.000000 11 H 1.073814 2.537555 3.731640 2.426640 1.809635 12 H 2.415711 1.809635 3.049470 4.030405 2.192861 13 H 4.098236 4.244598 2.426640 3.731640 4.437678 14 H 3.463528 3.758787 3.049470 4.030405 3.368561 15 H 2.704672 4.437678 4.030405 3.049470 2.557062 16 H 3.373276 4.945280 3.731640 2.426640 3.758787 11 12 13 14 15 11 H 0.000000 12 H 2.973093 0.000000 13 H 4.945280 3.758787 0.000000 14 H 4.437678 2.557062 1.809635 0.000000 15 H 3.758787 3.368561 2.973093 2.192861 0.000000 16 H 4.244598 4.437678 2.537555 2.973093 1.809635 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204580 1.067276 0.178933 2 6 0 0.000000 1.389881 -0.415322 3 6 0 -1.204580 1.067276 0.178933 4 6 0 -1.204580 -1.067276 0.178933 5 6 0 0.000000 -1.389881 -0.415322 6 6 0 1.204580 -1.067276 0.178933 7 1 0 2.122299 1.268777 -0.340937 8 1 0 0.000000 1.583524 -1.474675 9 1 0 0.000000 -1.583524 -1.474675 10 1 0 1.278531 -1.096431 1.250644 11 1 0 2.122299 -1.268777 -0.340937 12 1 0 1.278531 1.096431 1.250644 13 1 0 -2.122299 1.268777 -0.340937 14 1 0 -1.278531 1.096431 1.250644 15 1 0 -1.278531 -1.096431 1.250644 16 1 0 -2.122299 -1.268777 -0.340937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5437859 3.7642731 2.3858399 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9681028104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602737330 A.U. after 9 cycles Convg = 0.1630D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000719896 0.000180109 -0.000289201 2 6 0.000905669 0.000831239 -0.000992780 3 6 -0.000153421 0.000559734 0.000545423 4 6 -0.000205494 0.000207523 0.000740968 5 6 0.000568580 -0.001448779 0.000273065 6 6 -0.000771969 -0.000172102 -0.000093656 7 1 0.000189105 0.000246004 -0.000531316 8 1 0.000135411 -0.001220150 0.000463074 9 1 0.000459363 0.000971009 -0.000753437 10 1 -0.000254067 0.000371502 0.000026415 11 1 0.000062624 -0.000609489 -0.000056353 12 1 -0.000325044 -0.000108575 0.000292949 13 1 0.000426048 0.000404792 -0.000182212 14 1 -0.000343727 -0.000121096 0.000265423 15 1 -0.000272750 0.000358982 -0.000001112 16 1 0.000299567 -0.000450701 0.000292750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448779 RMS 0.000526414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001210185 RMS 0.000330406 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Eigenvalues --- 0.00583 0.01264 0.01395 0.01897 0.01973 Eigenvalues --- 0.04015 0.04099 0.05274 0.05352 0.06258 Eigenvalues --- 0.06313 0.06414 0.06608 0.06747 0.07126 Eigenvalues --- 0.07868 0.08056 0.08199 0.08284 0.08670 Eigenvalues --- 0.09833 0.09888 0.15004 0.15025 0.15942 Eigenvalues --- 0.16035 0.19233 0.28372 0.34437 0.34437 Eigenvalues --- 0.34437 0.34440 0.34440 0.34440 0.34482 Eigenvalues --- 0.34598 0.34674 0.37739 0.38583 0.40598 Eigenvalues --- 0.42213 0.463561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00302 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00302 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01087 0.00932 -0.00118 0.00000 A5 A6 A7 A8 A9 1 0.00431 -0.00431 -0.00884 0.01087 -0.00932 A10 A11 A12 A13 A14 1 -0.01012 0.01354 0.00118 0.00884 -0.01354 A15 A16 A17 A18 A19 1 0.01012 0.00932 -0.01087 -0.00118 0.00000 A20 A21 A22 A23 A24 1 0.00431 -0.00431 -0.00932 0.01087 0.00118 A25 A26 A27 A28 A29 1 0.00884 0.01012 -0.01354 -0.00884 0.01354 A30 D1 D2 D3 D4 1 -0.01012 -0.08357 -0.08272 -0.08949 -0.08864 D5 D6 D7 D8 D9 1 -0.09718 -0.08357 -0.08949 -0.09633 -0.08272 D10 D11 D12 D13 D14 1 -0.08864 0.20364 0.21089 0.20787 0.20787 D15 D16 D17 D18 D19 1 0.21512 0.21210 0.21089 0.21815 0.21512 D20 D21 D22 D23 D24 1 -0.09718 -0.09633 -0.08949 -0.08864 -0.08357 D25 D26 D27 D28 D29 1 -0.08272 -0.08949 -0.08357 -0.08864 -0.08272 D30 D31 D32 D33 D34 1 -0.09718 -0.09633 0.20364 0.21089 0.20787 D35 D36 D37 D38 D39 1 0.20787 0.21512 0.21210 0.21089 0.21815 D40 D41 D42 1 0.21512 -0.09718 -0.09633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05339 0.00302 0.00000 0.00583 2 R2 0.00412 0.00000 0.00002 0.01264 3 R3 0.00305 0.00000 0.00000 0.01395 4 R4 -0.05339 -0.00302 0.00065 0.01897 5 R5 0.00000 0.00000 0.00000 0.01973 6 R6 0.58269 0.00000 0.00000 0.04015 7 R7 -0.00412 0.00000 0.00000 0.04099 8 R8 -0.00305 0.00000 0.00000 0.05274 9 R9 -0.05339 0.00302 0.00000 0.05352 10 R10 -0.00305 0.00000 0.00000 0.06258 11 R11 -0.00412 0.00000 -0.00045 0.06313 12 R12 0.05339 -0.00302 0.00000 0.06414 13 R13 0.00000 0.00000 0.00000 0.06608 14 R14 0.00305 0.00000 0.00000 0.06747 15 R15 0.00412 0.00000 0.00010 0.07126 16 R16 -0.58269 0.00000 0.00000 0.07868 17 A1 -0.04429 -0.01087 0.00033 0.08056 18 A2 -0.01507 0.00932 0.00000 0.08199 19 A3 -0.02112 -0.00118 0.00000 0.08284 20 A4 0.00000 0.00000 0.00000 0.08670 21 A5 -0.00693 0.00431 0.00000 0.09833 22 A6 0.00693 -0.00431 -0.00022 0.09888 23 A7 -0.10987 -0.00884 0.00000 0.15004 24 A8 0.04429 0.01087 0.00000 0.15025 25 A9 0.01507 -0.00932 0.00000 0.15942 26 A10 -0.04316 -0.01012 -0.00039 0.16035 27 A11 -0.00121 0.01354 0.00000 0.19233 28 A12 0.02112 0.00118 0.00196 0.28372 29 A13 -0.10987 0.00884 0.00000 0.34437 30 A14 -0.00121 -0.01354 0.00000 0.34437 31 A15 -0.04316 0.01012 0.00000 0.34437 32 A16 0.01507 0.00932 0.00000 0.34440 33 A17 0.04429 -0.01087 0.00000 0.34440 34 A18 0.02112 -0.00118 0.00000 0.34440 35 A19 0.00000 0.00000 0.00035 0.34482 36 A20 0.00693 0.00431 0.00000 0.34598 37 A21 -0.00693 -0.00431 -0.00071 0.34674 38 A22 -0.01507 -0.00932 -0.00205 0.37739 39 A23 -0.04429 0.01087 0.00000 0.38583 40 A24 -0.02112 0.00118 0.00000 0.40598 41 A25 0.10987 0.00884 0.00000 0.42213 42 A26 0.04316 0.01012 -0.00001 0.46356 43 A27 0.00121 -0.01354 0.000001000.00000 44 A28 0.10987 -0.00884 0.000001000.00000 45 A29 0.00121 0.01354 0.000001000.00000 46 A30 0.04316 -0.01012 0.000001000.00000 47 D1 0.16521 -0.08357 0.000001000.00000 48 D2 0.16385 -0.08272 0.000001000.00000 49 D3 -0.00642 -0.08949 0.000001000.00000 50 D4 -0.00779 -0.08864 0.000001000.00000 51 D5 0.05574 -0.09718 0.000001000.00000 52 D6 0.16521 -0.08357 0.000001000.00000 53 D7 -0.00642 -0.08949 0.000001000.00000 54 D8 0.05437 -0.09633 0.000001000.00000 55 D9 0.16385 -0.08272 0.000001000.00000 56 D10 -0.00779 -0.08864 0.000001000.00000 57 D11 0.00000 0.20364 0.000001000.00000 58 D12 -0.00346 0.21089 0.000001000.00000 59 D13 0.01268 0.20787 0.000001000.00000 60 D14 -0.01268 0.20787 0.000001000.00000 61 D15 -0.01614 0.21512 0.000001000.00000 62 D16 0.00000 0.21210 0.000001000.00000 63 D17 0.00346 0.21089 0.000001000.00000 64 D18 0.00000 0.21815 0.000001000.00000 65 D19 0.01614 0.21512 0.000001000.00000 66 D20 -0.05574 -0.09718 0.000001000.00000 67 D21 -0.05437 -0.09633 0.000001000.00000 68 D22 0.00642 -0.08949 0.000001000.00000 69 D23 0.00779 -0.08864 0.000001000.00000 70 D24 -0.16521 -0.08357 0.000001000.00000 71 D25 -0.16385 -0.08272 0.000001000.00000 72 D26 0.00642 -0.08949 0.000001000.00000 73 D27 -0.16521 -0.08357 0.000001000.00000 74 D28 0.00779 -0.08864 0.000001000.00000 75 D29 -0.16385 -0.08272 0.000001000.00000 76 D30 0.05574 -0.09718 0.000001000.00000 77 D31 0.05437 -0.09633 0.000001000.00000 78 D32 0.00000 0.20364 0.000001000.00000 79 D33 -0.00346 0.21089 0.000001000.00000 80 D34 0.01268 0.20787 0.000001000.00000 81 D35 -0.01268 0.20787 0.000001000.00000 82 D36 -0.01614 0.21512 0.000001000.00000 83 D37 0.00000 0.21210 0.000001000.00000 84 D38 0.00346 0.21089 0.000001000.00000 85 D39 0.00000 0.21815 0.000001000.00000 86 D40 0.01614 0.21512 0.000001000.00000 87 D41 -0.05574 -0.09718 0.000001000.00000 88 D42 -0.05437 -0.09633 0.000001000.00000 RFO step: Lambda0=5.833534967D-03 Lambda=-5.47255966D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00353440 RMS(Int)= 0.00001079 Iteration 2 RMS(Cart)= 0.00001371 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.00039 0.00000 0.00071 0.00046 2.61090 R2 2.02921 0.00014 0.00000 0.00025 0.00025 2.02947 R3 2.03080 -0.00036 0.00000 -0.00095 0.00105 2.03185 R4 2.61044 0.00039 0.00000 0.00067 0.00046 2.61090 R5 2.03506 -0.00058 0.00000 -0.00085 -0.00085 2.03421 R6 4.03372 0.00045 0.00000 0.00457 0.00483 4.03855 R7 2.02921 0.00014 0.00000 0.00025 0.00025 2.02947 R8 2.03080 -0.00036 0.00000 -0.00095 0.00105 2.03185 R9 2.61044 0.00039 0.00000 0.00071 0.00046 2.61090 R10 2.03080 -0.00036 0.00000 -0.00095 0.00105 2.03185 R11 2.02921 0.00014 0.00000 0.00025 0.00025 2.02947 R12 2.61044 0.00039 0.00000 0.00067 0.00046 2.61090 R13 2.03506 -0.00058 0.00000 -0.00085 -0.00085 2.03421 R14 2.03080 -0.00036 0.00000 -0.00095 0.00105 2.03185 R15 2.02921 0.00014 0.00000 0.00025 0.00025 2.02947 R16 4.03372 0.00045 0.00000 0.00457 0.00483 4.03855 A1 2.08651 0.00010 0.00000 0.00217 0.00211 2.08862 A2 2.07451 0.00000 0.00000 0.00039 -0.00082 2.07369 A3 2.00304 -0.00012 0.00000 -0.00046 0.00129 2.00433 A4 2.11858 0.00121 0.00000 0.00256 0.00331 2.12189 A5 2.05462 -0.00064 0.00000 -0.00164 -0.00206 2.05256 A6 2.05462 -0.00064 0.00000 -0.00169 -0.00206 2.05256 A7 1.80651 -0.00022 0.00000 -0.00288 -0.00285 1.80366 A8 2.08651 0.00010 0.00000 0.00229 0.00211 2.08862 A9 2.07451 0.00000 0.00000 0.00028 -0.00082 2.07369 A10 1.75957 0.00036 0.00000 -0.00006 -0.00030 1.75926 A11 1.59793 -0.00010 0.00000 -0.00136 -0.00201 1.59592 A12 2.00304 -0.00012 0.00000 -0.00045 0.00129 2.00433 A13 1.80651 -0.00022 0.00000 -0.00278 -0.00285 1.80366 A14 1.59793 -0.00010 0.00000 -0.00151 -0.00201 1.59592 A15 1.75957 0.00036 0.00000 0.00006 -0.00030 1.75926 A16 2.07451 0.00000 0.00000 0.00039 -0.00082 2.07369 A17 2.08651 0.00010 0.00000 0.00217 0.00211 2.08862 A18 2.00304 -0.00012 0.00000 -0.00046 0.00129 2.00433 A19 2.11858 0.00121 0.00000 0.00256 0.00331 2.12189 A20 2.05462 -0.00064 0.00000 -0.00164 -0.00206 2.05256 A21 2.05462 -0.00064 0.00000 -0.00169 -0.00206 2.05256 A22 2.07451 0.00000 0.00000 0.00028 -0.00082 2.07369 A23 2.08651 0.00010 0.00000 0.00229 0.00211 2.08862 A24 2.00304 -0.00012 0.00000 -0.00045 0.00129 2.00433 A25 1.80651 -0.00022 0.00000 -0.00278 -0.00285 1.80366 A26 1.75957 0.00036 0.00000 0.00006 -0.00030 1.75926 A27 1.59793 -0.00010 0.00000 -0.00151 -0.00201 1.59592 A28 1.80651 -0.00022 0.00000 -0.00288 -0.00285 1.80366 A29 1.59793 -0.00010 0.00000 -0.00136 -0.00201 1.59592 A30 1.75957 0.00036 0.00000 -0.00006 -0.00030 1.75926 D1 3.06558 0.00013 0.00000 0.00308 0.00275 3.06833 D2 0.28333 0.00047 0.00000 0.00583 0.00575 0.28908 D3 -0.60711 0.00004 0.00000 0.00725 0.00849 -0.59862 D4 2.89383 0.00038 0.00000 0.01000 0.01149 2.90532 D5 -1.12866 0.00021 0.00000 -0.00502 -0.00413 -1.13279 D6 -3.06558 -0.00013 0.00000 -0.00403 -0.00275 -3.06833 D7 0.60711 -0.00004 0.00000 -0.00827 -0.00849 0.59862 D8 1.65359 -0.00013 0.00000 -0.00777 -0.00713 1.64646 D9 -0.28333 -0.00047 0.00000 -0.00677 -0.00575 -0.28908 D10 -2.89383 -0.00038 0.00000 -0.01101 -0.01149 -2.90532 D11 0.00000 0.00000 0.00000 0.00116 0.00000 0.00000 D12 2.09799 -0.00007 0.00000 0.00065 -0.00192 2.09607 D13 -2.16789 -0.00017 0.00000 -0.00016 -0.00108 -2.16896 D14 2.16789 0.00017 0.00000 0.00253 0.00108 2.16896 D15 -2.01731 0.00010 0.00000 0.00201 -0.00084 -2.01815 D16 0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 D17 -2.09799 0.00007 0.00000 0.00175 0.00192 -2.09607 D18 0.00000 0.00000 0.00000 0.00124 0.00000 0.00000 D19 2.01731 -0.00010 0.00000 0.00043 0.00084 2.01815 D20 1.12866 -0.00021 0.00000 0.00392 0.00413 1.13279 D21 -1.65359 0.00013 0.00000 0.00667 0.00713 -1.64646 D22 -0.60711 0.00004 0.00000 0.00725 0.00849 -0.59862 D23 2.89383 0.00038 0.00000 0.01000 0.01149 2.90532 D24 3.06558 0.00013 0.00000 0.00308 0.00275 3.06833 D25 0.28333 0.00047 0.00000 0.00583 0.00575 0.28908 D26 0.60711 -0.00004 0.00000 -0.00827 -0.00849 0.59862 D27 -3.06558 -0.00013 0.00000 -0.00403 -0.00275 -3.06833 D28 -2.89383 -0.00038 0.00000 -0.01101 -0.01149 -2.90532 D29 -0.28333 -0.00047 0.00000 -0.00677 -0.00575 -0.28908 D30 1.12866 -0.00021 0.00000 0.00392 0.00413 1.13279 D31 -1.65359 0.00013 0.00000 0.00667 0.00713 -1.64646 D32 0.00000 0.00000 0.00000 0.00116 0.00000 0.00000 D33 -2.09799 0.00007 0.00000 0.00175 0.00192 -2.09607 D34 2.16789 0.00017 0.00000 0.00253 0.00108 2.16896 D35 -2.16789 -0.00017 0.00000 -0.00016 -0.00108 -2.16896 D36 2.01731 -0.00010 0.00000 0.00043 0.00084 2.01815 D37 0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 D38 2.09799 -0.00007 0.00000 0.00065 -0.00192 2.09607 D39 0.00000 0.00000 0.00000 0.00124 0.00000 0.00000 D40 -2.01731 0.00010 0.00000 0.00201 -0.00084 -2.01815 D41 -1.12866 0.00021 0.00000 -0.00502 -0.00413 -1.13279 D42 1.65359 -0.00013 0.00000 -0.00777 -0.00713 1.64646 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.018775 0.001800 NO RMS Displacement 0.003420 0.001200 NO Predicted change in Energy=-2.270925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083065 -0.568240 0.218714 2 6 0 0.091919 0.342282 1.243031 3 6 0 1.184572 0.281271 2.086405 4 6 0 0.910609 -1.571770 3.115197 5 6 0 -0.263787 -2.063653 2.578784 6 6 0 -0.357028 -2.421281 1.247506 7 1 0 -0.976721 -0.534200 -0.375914 8 1 0 -0.776147 0.876486 1.589223 9 1 0 -1.179352 -1.850722 3.103344 10 1 0 0.503349 -2.848032 0.764074 11 1 0 -1.302270 -2.736163 0.846596 12 1 0 0.784237 -0.948150 -0.290723 13 1 0 1.256105 0.962136 2.913852 14 1 0 2.128054 -0.047586 1.689209 15 1 0 1.847166 -1.947468 2.744006 16 1 0 0.930556 -1.239827 4.136362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381627 0.000000 3 C 2.411813 1.381627 0.000000 4 C 3.222433 2.799795 2.137108 0.000000 5 C 2.799795 2.774759 2.799795 1.381627 0.000000 6 C 2.137108 2.799795 3.222433 2.411813 1.381627 7 H 1.073947 2.128660 3.376270 4.102002 3.402608 8 H 2.108528 1.076458 2.108528 3.341810 3.144227 9 H 3.341810 3.144227 3.341810 2.108528 1.076458 10 H 2.416350 3.252195 3.464847 2.706009 2.120594 11 H 2.565265 3.402608 4.102002 3.376270 2.128660 12 H 1.075208 2.120594 2.706009 3.464847 3.252195 13 H 3.376270 2.128660 1.073947 2.565265 3.402608 14 H 2.706009 2.120594 1.075208 2.416350 3.252195 15 H 3.464847 3.252195 2.416350 1.075208 2.120594 16 H 4.102002 3.402608 2.565265 1.073947 2.128660 6 7 8 9 10 6 C 0.000000 7 H 2.565265 0.000000 8 H 3.341810 2.427350 0.000000 9 H 2.108528 3.725524 3.145282 0.000000 10 H 1.075208 2.973885 4.023681 3.049310 0.000000 11 H 1.073947 2.539518 3.725524 2.427350 1.810962 12 H 2.416350 1.810962 3.049310 4.023681 2.191129 13 H 4.102002 4.248187 2.427350 3.725524 4.439095 14 H 3.464847 3.760473 3.049310 4.023681 3.367200 15 H 2.706009 4.439095 4.023681 3.049310 2.556755 16 H 3.376270 4.949368 3.725524 2.427350 3.760473 11 12 13 14 15 11 H 0.000000 12 H 2.973885 0.000000 13 H 4.949368 3.760473 0.000000 14 H 4.439095 2.556755 1.810962 0.000000 15 H 3.760473 3.367200 2.973885 2.191129 0.000000 16 H 4.248187 4.439095 2.539518 2.973885 1.810962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205907 1.068554 0.178851 2 6 0 0.000000 1.387379 -0.415314 3 6 0 -1.205907 1.068554 0.178851 4 6 0 -1.205907 -1.068554 0.178851 5 6 0 0.000000 -1.387379 -0.415314 6 6 0 1.205907 -1.068554 0.178851 7 1 0 2.124094 1.269759 -0.340582 8 1 0 0.000000 1.572641 -1.475711 9 1 0 0.000000 -1.572641 -1.475711 10 1 0 1.278377 -1.095564 1.251274 11 1 0 2.124094 -1.269759 -0.340582 12 1 0 1.278377 1.095564 1.251274 13 1 0 -2.124094 1.269759 -0.340582 14 1 0 -1.278377 1.095564 1.251274 15 1 0 -1.278377 -1.095564 1.251274 16 1 0 -2.124094 -1.269759 -0.340582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359316 3.7668738 2.3849388 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9216029572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602769689 A.U. after 9 cycles Convg = 0.2849D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196234 -0.000057116 0.000271323 2 6 0.000911309 0.001013632 -0.001079569 3 6 -0.000111903 -0.000263615 -0.000182677 4 6 -0.000072168 0.000005146 -0.000331891 5 6 0.000522775 -0.001614348 0.000379462 6 6 0.000235969 0.000211646 0.000122109 7 1 0.000297287 0.000299605 -0.000309139 8 1 -0.000061253 -0.000654999 0.000339497 9 1 0.000128273 0.000626925 -0.000372216 10 1 -0.000735642 0.000222488 0.000229689 11 1 0.000182756 -0.000475059 0.000120948 12 1 -0.000732576 0.000243229 0.000218173 13 1 0.000273753 0.000283834 -0.000343812 14 1 -0.000595486 0.000335101 0.000420156 15 1 -0.000598552 0.000314359 0.000431672 16 1 0.000159223 -0.000490830 0.000086275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614348 RMS 0.000484617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000780236 RMS 0.000263406 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 Eigenvalues --- 0.00584 0.01273 0.01401 0.01975 0.02089 Eigenvalues --- 0.04019 0.04081 0.05265 0.05362 0.06269 Eigenvalues --- 0.06337 0.06409 0.06594 0.06742 0.07160 Eigenvalues --- 0.07868 0.08057 0.08189 0.08278 0.08671 Eigenvalues --- 0.09809 0.09886 0.14997 0.15017 0.15898 Eigenvalues --- 0.16536 0.19233 0.28061 0.34437 0.34437 Eigenvalues --- 0.34437 0.34440 0.34440 0.34440 0.34485 Eigenvalues --- 0.34598 0.34754 0.37781 0.38575 0.40602 Eigenvalues --- 0.42224 0.464911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00302 0.00000 0.00000 -0.00302 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00302 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00302 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01094 0.00942 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00433 -0.00433 -0.00886 0.01094 -0.00942 A10 A11 A12 A13 A14 1 -0.01015 0.01357 0.00119 0.00886 -0.01357 A15 A16 A17 A18 A19 1 0.01015 0.00942 -0.01094 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00433 -0.00433 -0.00942 0.01094 0.00119 A25 A26 A27 A28 A29 1 0.00886 0.01015 -0.01357 -0.00886 0.01357 A30 D1 D2 D3 D4 1 -0.01015 -0.08361 -0.08275 -0.08955 -0.08869 D5 D6 D7 D8 D9 1 -0.09729 -0.08361 -0.08955 -0.09643 -0.08275 D10 D11 D12 D13 D14 1 -0.08869 0.20347 0.21083 0.20779 0.20779 D15 D16 D17 D18 D19 1 0.21515 0.21211 0.21083 0.21819 0.21515 D20 D21 D22 D23 D24 1 -0.09729 -0.09643 -0.08955 -0.08869 -0.08361 D25 D26 D27 D28 D29 1 -0.08275 -0.08955 -0.08361 -0.08869 -0.08275 D30 D31 D32 D33 D34 1 -0.09729 -0.09643 0.20347 0.21083 0.20779 D35 D36 D37 D38 D39 1 0.20779 0.21515 0.21211 0.21083 0.21819 D40 D41 D42 1 0.21515 -0.09729 -0.09643 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05341 0.00302 0.00000 0.00584 2 R2 0.00412 0.00000 0.00053 0.01273 3 R3 0.00305 0.00000 0.00000 0.01401 4 R4 -0.05341 -0.00302 0.00000 0.01975 5 R5 0.00000 0.00000 -0.00015 0.02089 6 R6 0.58270 0.00000 0.00000 0.04019 7 R7 -0.00412 0.00000 0.00000 0.04081 8 R8 -0.00305 0.00000 0.00000 0.05265 9 R9 -0.05341 0.00302 0.00000 0.05362 10 R10 -0.00305 0.00000 0.00000 0.06269 11 R11 -0.00412 0.00000 -0.00008 0.06337 12 R12 0.05341 -0.00302 0.00000 0.06409 13 R13 0.00000 0.00000 0.00000 0.06594 14 R14 0.00305 0.00000 0.00000 0.06742 15 R15 0.00412 0.00000 0.00042 0.07160 16 R16 -0.58270 0.00000 0.00000 0.07868 17 A1 -0.04402 -0.01094 0.00032 0.08057 18 A2 -0.01466 0.00942 0.00000 0.08189 19 A3 -0.02091 -0.00119 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08671 21 A5 -0.00692 0.00433 0.00000 0.09809 22 A6 0.00692 -0.00433 0.00003 0.09886 23 A7 -0.10983 -0.00886 0.00000 0.14997 24 A8 0.04402 0.01094 0.00000 0.15017 25 A9 0.01466 -0.00942 0.00000 0.15898 26 A10 -0.04306 -0.01015 -0.00076 0.16536 27 A11 -0.00124 0.01357 0.00000 0.19233 28 A12 0.02091 0.00119 0.00103 0.28061 29 A13 -0.10983 0.00886 0.00000 0.34437 30 A14 -0.00124 -0.01357 0.00000 0.34437 31 A15 -0.04306 0.01015 0.00000 0.34437 32 A16 0.01466 0.00942 0.00000 0.34440 33 A17 0.04402 -0.01094 0.00000 0.34440 34 A18 0.02091 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00035 0.34485 36 A20 0.00692 0.00433 0.00000 0.34598 37 A21 -0.00692 -0.00433 -0.00154 0.34754 38 A22 -0.01466 -0.00942 -0.00069 0.37781 39 A23 -0.04402 0.01094 0.00000 0.38575 40 A24 -0.02091 0.00119 0.00000 0.40602 41 A25 0.10983 0.00886 0.00000 0.42224 42 A26 0.04306 0.01015 -0.00097 0.46491 43 A27 0.00124 -0.01357 0.000001000.00000 44 A28 0.10983 -0.00886 0.000001000.00000 45 A29 0.00124 0.01357 0.000001000.00000 46 A30 0.04306 -0.01015 0.000001000.00000 47 D1 0.16535 -0.08361 0.000001000.00000 48 D2 0.16397 -0.08275 0.000001000.00000 49 D3 -0.00645 -0.08955 0.000001000.00000 50 D4 -0.00782 -0.08869 0.000001000.00000 51 D5 0.05562 -0.09729 0.000001000.00000 52 D6 0.16535 -0.08361 0.000001000.00000 53 D7 -0.00645 -0.08955 0.000001000.00000 54 D8 0.05425 -0.09643 0.000001000.00000 55 D9 0.16397 -0.08275 0.000001000.00000 56 D10 -0.00782 -0.08869 0.000001000.00000 57 D11 0.00000 0.20347 0.000001000.00000 58 D12 -0.00338 0.21083 0.000001000.00000 59 D13 0.01263 0.20779 0.000001000.00000 60 D14 -0.01263 0.20779 0.000001000.00000 61 D15 -0.01602 0.21515 0.000001000.00000 62 D16 0.00000 0.21211 0.000001000.00000 63 D17 0.00338 0.21083 0.000001000.00000 64 D18 0.00000 0.21819 0.000001000.00000 65 D19 0.01602 0.21515 0.000001000.00000 66 D20 -0.05562 -0.09729 0.000001000.00000 67 D21 -0.05425 -0.09643 0.000001000.00000 68 D22 0.00645 -0.08955 0.000001000.00000 69 D23 0.00782 -0.08869 0.000001000.00000 70 D24 -0.16535 -0.08361 0.000001000.00000 71 D25 -0.16397 -0.08275 0.000001000.00000 72 D26 0.00645 -0.08955 0.000001000.00000 73 D27 -0.16535 -0.08361 0.000001000.00000 74 D28 0.00782 -0.08869 0.000001000.00000 75 D29 -0.16397 -0.08275 0.000001000.00000 76 D30 0.05562 -0.09729 0.000001000.00000 77 D31 0.05425 -0.09643 0.000001000.00000 78 D32 0.00000 0.20347 0.000001000.00000 79 D33 -0.00338 0.21083 0.000001000.00000 80 D34 0.01263 0.20779 0.000001000.00000 81 D35 -0.01263 0.20779 0.000001000.00000 82 D36 -0.01602 0.21515 0.000001000.00000 83 D37 0.00000 0.21211 0.000001000.00000 84 D38 0.00338 0.21083 0.000001000.00000 85 D39 0.00000 0.21819 0.000001000.00000 86 D40 0.01602 0.21515 0.000001000.00000 87 D41 -0.05562 -0.09729 0.000001000.00000 88 D42 -0.05425 -0.09643 0.000001000.00000 RFO step: Lambda0=5.841414359D-03 Lambda=-4.40948730D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00448727 RMS(Int)= 0.00001452 Iteration 2 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61090 -0.00026 0.00000 -0.00090 -0.00178 2.60912 R2 2.02947 -0.00007 0.00000 -0.00052 -0.00052 2.02895 R3 2.03185 -0.00078 0.00000 -0.00245 0.00448 2.03632 R4 2.61090 -0.00026 0.00000 -0.00102 -0.00178 2.60912 R5 2.03421 -0.00017 0.00000 0.00045 0.00045 2.03466 R6 4.03855 0.00069 0.00000 0.01251 0.01343 4.05198 R7 2.02947 -0.00007 0.00000 -0.00052 -0.00052 2.02895 R8 2.03185 -0.00078 0.00000 -0.00245 0.00448 2.03632 R9 2.61090 -0.00026 0.00000 -0.00090 -0.00178 2.60912 R10 2.03185 -0.00078 0.00000 -0.00245 0.00448 2.03632 R11 2.02947 -0.00007 0.00000 -0.00052 -0.00052 2.02895 R12 2.61090 -0.00026 0.00000 -0.00102 -0.00178 2.60912 R13 2.03421 -0.00017 0.00000 0.00045 0.00045 2.03466 R14 2.03185 -0.00078 0.00000 -0.00245 0.00448 2.03632 R15 2.02947 -0.00007 0.00000 -0.00052 -0.00052 2.02895 R16 4.03855 0.00069 0.00000 0.01251 0.01343 4.05198 A1 2.08862 -0.00008 0.00000 0.00056 0.00038 2.08900 A2 2.07369 0.00006 0.00000 0.00119 -0.00297 2.07072 A3 2.00433 -0.00012 0.00000 -0.00078 0.00531 2.00964 A4 2.12189 0.00032 0.00000 -0.00068 0.00190 2.12379 A5 2.05256 -0.00021 0.00000 -0.00041 -0.00188 2.05068 A6 2.05256 -0.00021 0.00000 -0.00058 -0.00188 2.05068 A7 1.80366 0.00004 0.00000 -0.00195 -0.00189 1.80177 A8 2.08862 -0.00008 0.00000 0.00100 0.00038 2.08900 A9 2.07369 0.00006 0.00000 0.00082 -0.00297 2.07072 A10 1.75926 0.00031 0.00000 0.00045 -0.00041 1.75885 A11 1.59592 -0.00007 0.00000 -0.00068 -0.00293 1.59299 A12 2.00433 -0.00012 0.00000 -0.00073 0.00531 2.00964 A13 1.80366 0.00004 0.00000 -0.00160 -0.00189 1.80177 A14 1.59592 -0.00007 0.00000 -0.00122 -0.00293 1.59299 A15 1.75926 0.00031 0.00000 0.00085 -0.00041 1.75885 A16 2.07369 0.00006 0.00000 0.00119 -0.00297 2.07072 A17 2.08862 -0.00008 0.00000 0.00056 0.00038 2.08900 A18 2.00433 -0.00012 0.00000 -0.00078 0.00531 2.00964 A19 2.12189 0.00032 0.00000 -0.00068 0.00190 2.12379 A20 2.05256 -0.00021 0.00000 -0.00041 -0.00188 2.05068 A21 2.05256 -0.00021 0.00000 -0.00058 -0.00188 2.05068 A22 2.07369 0.00006 0.00000 0.00082 -0.00297 2.07072 A23 2.08862 -0.00008 0.00000 0.00100 0.00038 2.08900 A24 2.00433 -0.00012 0.00000 -0.00073 0.00531 2.00964 A25 1.80366 0.00004 0.00000 -0.00160 -0.00189 1.80177 A26 1.75926 0.00031 0.00000 0.00085 -0.00041 1.75885 A27 1.59592 -0.00007 0.00000 -0.00122 -0.00293 1.59299 A28 1.80366 0.00004 0.00000 -0.00195 -0.00189 1.80177 A29 1.59592 -0.00007 0.00000 -0.00068 -0.00293 1.59299 A30 1.75926 0.00031 0.00000 0.00045 -0.00041 1.75885 D1 3.06833 0.00011 0.00000 0.00236 0.00124 3.06956 D2 0.28908 0.00045 0.00000 0.00769 0.00740 0.29648 D3 -0.59862 -0.00022 0.00000 0.00417 0.00846 -0.59016 D4 2.90532 0.00011 0.00000 0.00950 0.01462 2.91994 D5 -1.13279 0.00026 0.00000 -0.00600 -0.00289 -1.13568 D6 -3.06833 -0.00011 0.00000 -0.00566 -0.00124 -3.06956 D7 0.59862 0.00022 0.00000 -0.00770 -0.00846 0.59016 D8 1.64646 -0.00007 0.00000 -0.01129 -0.00906 1.63740 D9 -0.28908 -0.00045 0.00000 -0.01095 -0.00740 -0.29648 D10 -2.90532 -0.00011 0.00000 -0.01300 -0.01462 -2.91994 D11 0.00000 0.00000 0.00000 0.00401 0.00000 0.00000 D12 2.09607 0.00005 0.00000 0.00464 -0.00424 2.09183 D13 -2.16896 -0.00006 0.00000 0.00367 0.00049 -2.16847 D14 2.16896 0.00006 0.00000 0.00453 -0.00049 2.16847 D15 -2.01815 0.00011 0.00000 0.00515 -0.00473 -2.02289 D16 0.00000 0.00000 0.00000 0.00418 0.00000 0.00000 D17 -2.09607 -0.00005 0.00000 0.00368 0.00424 -2.09183 D18 0.00000 0.00000 0.00000 0.00430 0.00000 0.00000 D19 2.01815 -0.00011 0.00000 0.00333 0.00473 2.02289 D20 1.13279 -0.00026 0.00000 0.00216 0.00289 1.13568 D21 -1.64646 0.00007 0.00000 0.00749 0.00906 -1.63740 D22 -0.59862 -0.00022 0.00000 0.00417 0.00846 -0.59016 D23 2.90532 0.00011 0.00000 0.00950 0.01462 2.91994 D24 3.06833 0.00011 0.00000 0.00236 0.00124 3.06956 D25 0.28908 0.00045 0.00000 0.00769 0.00740 0.29648 D26 0.59862 0.00022 0.00000 -0.00770 -0.00846 0.59016 D27 -3.06833 -0.00011 0.00000 -0.00566 -0.00124 -3.06956 D28 -2.90532 -0.00011 0.00000 -0.01300 -0.01462 -2.91994 D29 -0.28908 -0.00045 0.00000 -0.01095 -0.00740 -0.29648 D30 1.13279 -0.00026 0.00000 0.00216 0.00289 1.13568 D31 -1.64646 0.00007 0.00000 0.00749 0.00906 -1.63740 D32 0.00000 0.00000 0.00000 0.00401 0.00000 0.00000 D33 -2.09607 -0.00005 0.00000 0.00368 0.00424 -2.09183 D34 2.16896 0.00006 0.00000 0.00453 -0.00049 2.16847 D35 -2.16896 -0.00006 0.00000 0.00367 0.00049 -2.16847 D36 2.01815 -0.00011 0.00000 0.00333 0.00473 2.02289 D37 0.00000 0.00000 0.00000 0.00418 0.00000 0.00000 D38 2.09607 0.00005 0.00000 0.00464 -0.00424 2.09183 D39 0.00000 0.00000 0.00000 0.00430 0.00000 0.00000 D40 -2.01815 0.00011 0.00000 0.00515 -0.00473 -2.02289 D41 -1.13279 0.00026 0.00000 -0.00600 -0.00289 -1.13568 D42 1.64646 -0.00007 0.00000 -0.01129 -0.00906 1.63740 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.016327 0.001800 NO RMS Displacement 0.003887 0.001200 NO Predicted change in Energy= 3.400547D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083682 -0.564604 0.217714 2 6 0 0.091148 0.343344 1.243071 3 6 0 1.183764 0.284779 2.085123 4 6 0 0.908889 -1.574427 3.117337 5 6 0 -0.264764 -2.063983 2.579597 6 6 0 -0.358556 -2.423809 1.249928 7 1 0 -0.977571 -0.530624 -0.376073 8 1 0 -0.779719 0.869895 1.594645 9 1 0 -1.180672 -1.842082 3.100311 10 1 0 0.506721 -2.847350 0.767144 11 1 0 -1.303907 -2.737907 0.849390 12 1 0 0.787725 -0.946680 -0.288090 13 1 0 1.254530 0.965225 2.912625 14 1 0 2.126928 -0.049209 1.685042 15 1 0 1.845923 -1.949879 2.740277 16 1 0 0.928194 -1.242057 4.138088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380685 0.000000 3 C 2.411449 1.380685 0.000000 4 C 3.226879 2.803465 2.144217 0.000000 5 C 2.803465 2.776364 2.803465 1.380685 0.000000 6 C 2.144217 2.803465 3.226879 2.411449 1.380685 7 H 1.073674 2.127817 3.375461 4.105139 3.405182 8 H 2.106703 1.076694 2.106703 3.338368 3.137348 9 H 3.338368 3.137348 3.338368 2.106703 1.076694 10 H 2.421028 3.252650 3.464922 2.702865 2.119867 11 H 2.571227 3.405182 4.105139 3.375461 2.127817 12 H 1.077577 2.119867 2.702865 3.464922 3.252650 13 H 3.375461 2.127817 1.073674 2.571227 3.405182 14 H 2.702865 2.119867 1.077577 2.421028 3.252650 15 H 3.464922 3.252650 2.421028 1.077577 2.119867 16 H 4.105139 3.405182 2.571227 1.073674 2.127817 6 7 8 9 10 6 C 0.000000 7 H 2.571227 0.000000 8 H 3.338368 2.425764 0.000000 9 H 2.106703 3.721077 3.127717 0.000000 10 H 1.077577 2.979477 4.019651 3.049840 0.000000 11 H 1.073674 2.545653 3.721077 2.425764 1.815796 12 H 2.421028 1.815796 3.049840 4.019651 2.192038 13 H 4.105139 4.246808 2.425764 3.721077 4.438247 14 H 3.464922 3.757375 3.049840 4.019651 3.361131 15 H 2.702865 4.438247 4.019651 3.049840 2.547974 16 H 3.375461 4.951336 3.721077 2.425764 3.757375 11 12 13 14 15 11 H 0.000000 12 H 2.979477 0.000000 13 H 4.951336 3.757375 0.000000 14 H 4.438247 2.547974 1.815796 0.000000 15 H 3.757375 3.361131 2.979477 2.192038 0.000000 16 H 4.246808 4.438247 2.545653 2.979477 1.815796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205724 1.072108 0.178634 2 6 0 0.000000 1.388182 -0.415181 3 6 0 -1.205724 1.072108 0.178634 4 6 0 -1.205724 -1.072108 0.178634 5 6 0 0.000000 -1.388182 -0.415181 6 6 0 1.205724 -1.072108 0.178634 7 1 0 2.123404 1.272827 -0.341319 8 1 0 0.000000 1.563858 -1.477447 9 1 0 0.000000 -1.563858 -1.477447 10 1 0 1.273987 -1.096019 1.253781 11 1 0 2.123404 -1.272827 -0.341319 12 1 0 1.273987 1.096019 1.253781 13 1 0 -2.123404 1.272827 -0.341319 14 1 0 -1.273987 1.096019 1.253781 15 1 0 -1.273987 -1.096019 1.253781 16 1 0 -2.123404 -1.272827 -0.341319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5378389 3.7548425 2.3813366 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8187565048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602734624 A.U. after 9 cycles Convg = 0.3039D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002035513 -0.001346418 -0.000282054 2 6 -0.000442808 0.000930055 -0.000122489 3 6 0.001639018 -0.001612130 -0.000866236 4 6 0.001836623 -0.000275560 -0.001608288 5 6 -0.000650131 -0.000472240 0.000656052 6 6 0.002233118 -0.000009847 -0.001024106 7 1 0.000386720 0.000044320 -0.000558014 8 1 0.000160330 -0.000153907 -0.000038815 9 1 0.000184485 0.000009470 -0.000129521 10 1 -0.002558775 0.000496798 0.000709713 11 1 0.000295285 -0.000574131 -0.000214656 12 1 -0.002497522 0.000911100 0.000479696 13 1 0.000610889 0.000194548 -0.000227730 14 1 -0.001845473 0.001348073 0.001440401 15 1 -0.001906726 0.000933771 0.001670418 16 1 0.000519455 -0.000423903 0.000115628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002558775 RMS 0.001093920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002567893 RMS 0.000597246 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00583 0.01406 0.01618 0.01980 0.02492 Eigenvalues --- 0.04023 0.04070 0.05261 0.05380 0.06283 Eigenvalues --- 0.06348 0.06409 0.06588 0.06738 0.07086 Eigenvalues --- 0.07870 0.08063 0.08182 0.08275 0.08676 Eigenvalues --- 0.09788 0.09820 0.14971 0.14992 0.15865 Eigenvalues --- 0.15960 0.19233 0.26290 0.34437 0.34437 Eigenvalues --- 0.34437 0.34440 0.34440 0.34440 0.34478 Eigenvalues --- 0.34598 0.35054 0.37291 0.38592 0.40613 Eigenvalues --- 0.42231 0.457991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01094 0.00945 -0.00120 0.00000 A5 A6 A7 A8 A9 1 0.00438 -0.00438 -0.00889 0.01094 -0.00945 A10 A11 A12 A13 A14 1 -0.01017 0.01358 0.00120 0.00889 -0.01358 A15 A16 A17 A18 A19 1 0.01017 0.00945 -0.01094 -0.00120 0.00000 A20 A21 A22 A23 A24 1 0.00438 -0.00438 -0.00945 0.01094 0.00120 A25 A26 A27 A28 A29 1 0.00889 0.01017 -0.01358 -0.00889 0.01358 A30 D1 D2 D3 D4 1 -0.01017 -0.08344 -0.08256 -0.08938 -0.08850 D5 D6 D7 D8 D9 1 -0.09717 -0.08344 -0.08938 -0.09629 -0.08256 D10 D11 D12 D13 D14 1 -0.08850 0.20352 0.21091 0.20786 0.20786 D15 D16 D17 D18 D19 1 0.21526 0.21220 0.21091 0.21831 0.21526 D20 D21 D22 D23 D24 1 -0.09717 -0.09629 -0.08938 -0.08850 -0.08344 D25 D26 D27 D28 D29 1 -0.08256 -0.08938 -0.08344 -0.08850 -0.08256 D30 D31 D32 D33 D34 1 -0.09717 -0.09629 0.20352 0.21091 0.20786 D35 D36 D37 D38 D39 1 0.20786 0.21526 0.21220 0.21091 0.21831 D40 D41 D42 1 0.21526 -0.09717 -0.09629 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05342 0.00301 0.00000 0.00583 2 R2 0.00412 0.00000 0.00000 0.01406 3 R3 0.00305 0.00000 -0.00012 0.01618 4 R4 -0.05342 -0.00301 0.00000 0.01980 5 R5 0.00000 0.00000 -0.00011 0.02492 6 R6 0.58268 0.00000 0.00000 0.04023 7 R7 -0.00412 0.00000 0.00000 0.04070 8 R8 -0.00305 0.00000 0.00000 0.05261 9 R9 -0.05342 0.00301 0.00000 0.05380 10 R10 -0.00305 0.00000 0.00000 0.06283 11 R11 -0.00412 0.00000 -0.00013 0.06348 12 R12 0.05342 -0.00301 0.00000 0.06409 13 R13 0.00000 0.00000 0.00000 0.06588 14 R14 0.00305 0.00000 0.00000 0.06738 15 R15 0.00412 0.00000 0.00120 0.07086 16 R16 -0.58268 0.00000 0.00000 0.07870 17 A1 -0.04377 -0.01094 0.00093 0.08063 18 A2 -0.01421 0.00945 0.00000 0.08182 19 A3 -0.02076 -0.00120 0.00000 0.08275 20 A4 0.00000 0.00000 0.00000 0.08676 21 A5 -0.00690 0.00438 0.00000 0.09788 22 A6 0.00690 -0.00438 -0.00008 0.09820 23 A7 -0.10989 -0.00889 0.00000 0.14971 24 A8 0.04377 0.01094 0.00000 0.14992 25 A9 0.01421 -0.00945 0.00000 0.15865 26 A10 -0.04303 -0.01017 0.00056 0.15960 27 A11 -0.00150 0.01358 0.00000 0.19233 28 A12 0.02076 0.00120 0.00037 0.26290 29 A13 -0.10989 0.00889 0.00000 0.34437 30 A14 -0.00150 -0.01358 0.00000 0.34437 31 A15 -0.04303 0.01017 0.00000 0.34437 32 A16 0.01421 0.00945 0.00000 0.34440 33 A17 0.04377 -0.01094 0.00000 0.34440 34 A18 0.02076 -0.00120 0.00000 0.34440 35 A19 0.00000 0.00000 0.00090 0.34478 36 A20 0.00690 0.00438 0.00000 0.34598 37 A21 -0.00690 -0.00438 -0.00492 0.35054 38 A22 -0.01421 -0.00945 -0.00163 0.37291 39 A23 -0.04377 0.01094 0.00000 0.38592 40 A24 -0.02076 0.00120 0.00000 0.40613 41 A25 0.10989 0.00889 0.00000 0.42231 42 A26 0.04303 0.01017 0.00095 0.45799 43 A27 0.00150 -0.01358 0.000001000.00000 44 A28 0.10989 -0.00889 0.000001000.00000 45 A29 0.00150 0.01358 0.000001000.00000 46 A30 0.04303 -0.01017 0.000001000.00000 47 D1 0.16543 -0.08344 0.000001000.00000 48 D2 0.16405 -0.08256 0.000001000.00000 49 D3 -0.00637 -0.08938 0.000001000.00000 50 D4 -0.00776 -0.08850 0.000001000.00000 51 D5 0.05560 -0.09717 0.000001000.00000 52 D6 0.16543 -0.08344 0.000001000.00000 53 D7 -0.00637 -0.08938 0.000001000.00000 54 D8 0.05421 -0.09629 0.000001000.00000 55 D9 0.16405 -0.08256 0.000001000.00000 56 D10 -0.00776 -0.08850 0.000001000.00000 57 D11 0.00000 0.20352 0.000001000.00000 58 D12 -0.00329 0.21091 0.000001000.00000 59 D13 0.01261 0.20786 0.000001000.00000 60 D14 -0.01261 0.20786 0.000001000.00000 61 D15 -0.01590 0.21526 0.000001000.00000 62 D16 0.00000 0.21220 0.000001000.00000 63 D17 0.00329 0.21091 0.000001000.00000 64 D18 0.00000 0.21831 0.000001000.00000 65 D19 0.01590 0.21526 0.000001000.00000 66 D20 -0.05560 -0.09717 0.000001000.00000 67 D21 -0.05421 -0.09629 0.000001000.00000 68 D22 0.00637 -0.08938 0.000001000.00000 69 D23 0.00776 -0.08850 0.000001000.00000 70 D24 -0.16543 -0.08344 0.000001000.00000 71 D25 -0.16405 -0.08256 0.000001000.00000 72 D26 0.00637 -0.08938 0.000001000.00000 73 D27 -0.16543 -0.08344 0.000001000.00000 74 D28 0.00776 -0.08850 0.000001000.00000 75 D29 -0.16405 -0.08256 0.000001000.00000 76 D30 0.05560 -0.09717 0.000001000.00000 77 D31 0.05421 -0.09629 0.000001000.00000 78 D32 0.00000 0.20352 0.000001000.00000 79 D33 -0.00329 0.21091 0.000001000.00000 80 D34 0.01261 0.20786 0.000001000.00000 81 D35 -0.01261 0.20786 0.000001000.00000 82 D36 -0.01590 0.21526 0.000001000.00000 83 D37 0.00000 0.21220 0.000001000.00000 84 D38 0.00329 0.21091 0.000001000.00000 85 D39 0.00000 0.21831 0.000001000.00000 86 D40 0.01590 0.21526 0.000001000.00000 87 D41 -0.05560 -0.09717 0.000001000.00000 88 D42 -0.05421 -0.09629 0.000001000.00000 RFO step: Lambda0=5.831784803D-03 Lambda=-1.15833615D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00282553 RMS(Int)= 0.00000850 Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60912 0.00058 0.00000 0.00144 0.00103 2.61015 R2 2.02895 -0.00001 0.00000 0.00005 0.00005 2.02900 R3 2.03632 -0.00257 0.00000 -0.00709 -0.00385 2.03248 R4 2.60912 0.00058 0.00000 0.00139 0.00103 2.61015 R5 2.03466 -0.00022 0.00000 -0.00026 -0.00026 2.03440 R6 4.05198 0.00018 0.00000 -0.00083 -0.00040 4.05158 R7 2.02895 -0.00001 0.00000 0.00005 0.00005 2.02900 R8 2.03632 -0.00257 0.00000 -0.00709 -0.00385 2.03248 R9 2.60912 0.00058 0.00000 0.00144 0.00103 2.61015 R10 2.03632 -0.00257 0.00000 -0.00709 -0.00385 2.03248 R11 2.02895 -0.00001 0.00000 0.00005 0.00005 2.02900 R12 2.60912 0.00058 0.00000 0.00139 0.00103 2.61015 R13 2.03466 -0.00022 0.00000 -0.00026 -0.00026 2.03440 R14 2.03632 -0.00257 0.00000 -0.00709 -0.00385 2.03248 R15 2.02895 -0.00001 0.00000 0.00005 0.00005 2.02900 R16 4.05198 0.00018 0.00000 -0.00083 -0.00040 4.05158 A1 2.08900 0.00001 0.00000 0.00037 0.00028 2.08929 A2 2.07072 0.00029 0.00000 0.00372 0.00177 2.07249 A3 2.00964 -0.00045 0.00000 -0.00579 -0.00294 2.00670 A4 2.12379 0.00022 0.00000 -0.00082 0.00039 2.12418 A5 2.05068 -0.00012 0.00000 0.00057 -0.00012 2.05056 A6 2.05068 -0.00012 0.00000 0.00049 -0.00012 2.05056 A7 1.80177 -0.00002 0.00000 0.00014 0.00017 1.80194 A8 2.08900 0.00001 0.00000 0.00057 0.00028 2.08929 A9 2.07072 0.00029 0.00000 0.00355 0.00177 2.07249 A10 1.75885 0.00023 0.00000 0.00128 0.00088 1.75973 A11 1.59299 0.00008 0.00000 0.00164 0.00059 1.59357 A12 2.00964 -0.00045 0.00000 -0.00577 -0.00294 2.00670 A13 1.80177 -0.00002 0.00000 0.00030 0.00017 1.80194 A14 1.59299 0.00008 0.00000 0.00139 0.00059 1.59357 A15 1.75885 0.00023 0.00000 0.00147 0.00088 1.75973 A16 2.07072 0.00029 0.00000 0.00372 0.00177 2.07249 A17 2.08900 0.00001 0.00000 0.00037 0.00028 2.08929 A18 2.00964 -0.00045 0.00000 -0.00579 -0.00294 2.00670 A19 2.12379 0.00022 0.00000 -0.00082 0.00039 2.12418 A20 2.05068 -0.00012 0.00000 0.00057 -0.00012 2.05056 A21 2.05068 -0.00012 0.00000 0.00049 -0.00012 2.05056 A22 2.07072 0.00029 0.00000 0.00355 0.00177 2.07249 A23 2.08900 0.00001 0.00000 0.00057 0.00028 2.08929 A24 2.00964 -0.00045 0.00000 -0.00577 -0.00294 2.00670 A25 1.80177 -0.00002 0.00000 0.00030 0.00017 1.80194 A26 1.75885 0.00023 0.00000 0.00147 0.00088 1.75973 A27 1.59299 0.00008 0.00000 0.00139 0.00059 1.59357 A28 1.80177 -0.00002 0.00000 0.00014 0.00017 1.80194 A29 1.59299 0.00008 0.00000 0.00164 0.00059 1.59357 A30 1.75885 0.00023 0.00000 0.00128 0.00088 1.75973 D1 3.06956 0.00019 0.00000 0.00131 0.00078 3.07035 D2 0.29648 0.00025 0.00000 0.00047 0.00033 0.29681 D3 -0.59016 -0.00026 0.00000 -0.00393 -0.00193 -0.59209 D4 2.91994 -0.00020 0.00000 -0.00477 -0.00238 2.91756 D5 -1.13568 0.00009 0.00000 -0.00089 0.00056 -1.13512 D6 -3.06956 -0.00019 0.00000 -0.00285 -0.00078 -3.07035 D7 0.59016 0.00026 0.00000 0.00228 0.00193 0.59209 D8 1.63740 0.00002 0.00000 -0.00003 0.00101 1.63841 D9 -0.29648 -0.00025 0.00000 -0.00199 -0.00033 -0.29681 D10 -2.91994 0.00020 0.00000 0.00314 0.00238 -2.91756 D11 0.00000 0.00000 0.00000 0.00188 0.00000 0.00000 D12 2.09183 0.00032 0.00000 0.00619 0.00203 2.09386 D13 -2.16847 -0.00010 0.00000 0.00074 -0.00074 -2.16921 D14 2.16847 0.00010 0.00000 0.00310 0.00074 2.16921 D15 -2.02289 0.00042 0.00000 0.00741 0.00278 -2.02011 D16 0.00000 0.00000 0.00000 0.00196 0.00000 0.00000 D17 -2.09183 -0.00032 0.00000 -0.00230 -0.00203 -2.09386 D18 0.00000 0.00000 0.00000 0.00202 0.00000 0.00000 D19 2.02289 -0.00042 0.00000 -0.00343 -0.00278 2.02011 D20 1.13568 -0.00009 0.00000 -0.00090 -0.00056 1.13512 D21 -1.63740 -0.00002 0.00000 -0.00174 -0.00101 -1.63841 D22 -0.59016 -0.00026 0.00000 -0.00393 -0.00193 -0.59209 D23 2.91994 -0.00020 0.00000 -0.00477 -0.00238 2.91756 D24 3.06956 0.00019 0.00000 0.00131 0.00078 3.07035 D25 0.29648 0.00025 0.00000 0.00047 0.00033 0.29681 D26 0.59016 0.00026 0.00000 0.00228 0.00193 0.59209 D27 -3.06956 -0.00019 0.00000 -0.00285 -0.00078 -3.07035 D28 -2.91994 0.00020 0.00000 0.00314 0.00238 -2.91756 D29 -0.29648 -0.00025 0.00000 -0.00199 -0.00033 -0.29681 D30 1.13568 -0.00009 0.00000 -0.00090 -0.00056 1.13512 D31 -1.63740 -0.00002 0.00000 -0.00174 -0.00101 -1.63841 D32 0.00000 0.00000 0.00000 0.00188 0.00000 0.00000 D33 -2.09183 -0.00032 0.00000 -0.00230 -0.00203 -2.09386 D34 2.16847 0.00010 0.00000 0.00310 0.00074 2.16921 D35 -2.16847 -0.00010 0.00000 0.00074 -0.00074 -2.16921 D36 2.02289 -0.00042 0.00000 -0.00343 -0.00278 2.02011 D37 0.00000 0.00000 0.00000 0.00196 0.00000 0.00000 D38 2.09183 0.00032 0.00000 0.00619 0.00203 2.09386 D39 0.00000 0.00000 0.00000 0.00202 0.00000 0.00000 D40 -2.02289 0.00042 0.00000 0.00741 0.00278 -2.02011 D41 -1.13568 0.00009 0.00000 -0.00089 0.00056 -1.13512 D42 1.63740 0.00002 0.00000 -0.00003 0.00101 1.63841 Item Value Threshold Converged? Maximum Force 0.002568 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.006753 0.001800 NO RMS Displacement 0.001662 0.001200 NO Predicted change in Energy=-4.538937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084103 -0.564873 0.217338 2 6 0 0.091218 0.343540 1.242934 3 6 0 1.183982 0.284938 2.085687 4 6 0 0.909134 -1.574085 3.117800 5 6 0 -0.264756 -2.064212 2.579696 6 6 0 -0.358950 -2.423895 1.249450 7 1 0 -0.977519 -0.530288 -0.377172 8 1 0 -0.779272 0.870826 1.593918 9 1 0 -1.180536 -1.843258 3.100753 10 1 0 0.503147 -2.848002 0.766016 11 1 0 -1.304068 -2.739006 0.849088 12 1 0 0.784275 -0.946499 -0.289681 13 1 0 1.255324 0.966060 2.912619 14 1 0 2.126612 -0.046928 1.688070 15 1 0 1.845484 -1.948430 2.743767 16 1 0 0.928775 -1.242659 4.138879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381231 0.000000 3 C 2.412664 1.381231 0.000000 4 C 3.227648 2.803817 2.144006 0.000000 5 C 2.803817 2.776853 2.803817 1.381231 0.000000 6 C 2.144006 2.803817 3.227648 2.412664 1.381231 7 H 1.073700 2.128502 3.376738 4.106556 3.406468 8 H 2.107004 1.076556 2.107004 3.339240 3.138620 9 H 3.339240 3.138620 3.339240 2.107004 1.076556 10 H 2.420452 3.253164 3.467042 2.705287 2.119773 11 H 2.571824 3.406468 4.106556 3.376738 2.128502 12 H 1.075540 2.119773 2.705287 3.467042 3.253164 13 H 3.376738 2.128502 1.073700 2.571824 3.406468 14 H 2.705287 2.119773 1.075540 2.420452 3.253164 15 H 3.467042 3.253164 2.420452 1.075540 2.119773 16 H 4.106556 3.406468 2.571824 1.073700 2.128502 6 7 8 9 10 6 C 0.000000 7 H 2.571824 0.000000 8 H 3.339240 2.426442 0.000000 9 H 2.107004 3.723046 3.130147 0.000000 10 H 1.075540 2.978431 4.019913 3.048819 0.000000 11 H 1.073700 2.547309 3.723046 2.426442 1.812403 12 H 2.420452 1.812403 3.048819 4.019913 2.192998 13 H 4.106556 4.248220 2.426442 3.723046 4.440804 14 H 3.467042 3.759587 3.048819 4.019913 3.366280 15 H 2.705287 4.440804 4.019913 3.048819 2.553938 16 H 3.376738 4.953398 3.723046 2.426442 3.759587 11 12 13 14 15 11 H 0.000000 12 H 2.978431 0.000000 13 H 4.953398 3.759587 0.000000 14 H 4.440804 2.553938 1.812403 0.000000 15 H 3.759587 3.366280 2.978431 2.192998 0.000000 16 H 4.248220 4.440804 2.547309 2.978431 1.812403 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206332 1.072003 0.178726 2 6 0 0.000000 1.388427 -0.414940 3 6 0 -1.206332 1.072003 0.178726 4 6 0 -1.206332 -1.072003 0.178726 5 6 0 0.000000 -1.388427 -0.414940 6 6 0 1.206332 -1.072003 0.178726 7 1 0 2.124110 1.273655 -0.340747 8 1 0 0.000000 1.565074 -1.476904 9 1 0 0.000000 -1.565074 -1.476904 10 1 0 1.276969 -1.096499 1.251664 11 1 0 2.124110 -1.273655 -0.340747 12 1 0 1.276969 1.096499 1.251664 13 1 0 -2.124110 1.273655 -0.340747 14 1 0 -1.276969 1.096499 1.251664 15 1 0 -1.276969 -1.096499 1.251664 16 1 0 -2.124110 -1.273655 -0.340747 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344294 3.7549392 2.3797782 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7901286977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602780412 A.U. after 8 cycles Convg = 0.2222D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000908269 -0.000603726 0.000478123 2 6 0.000009162 0.000643767 -0.000299033 3 6 0.000240777 -0.001051048 -0.000505336 4 6 0.000404150 0.000053975 -0.001118834 5 6 -0.000171161 -0.000575908 0.000378119 6 6 0.001071642 0.000501297 -0.000135376 7 1 0.000206102 0.000128425 -0.000352855 8 1 0.000084877 -0.000161771 0.000015973 9 1 0.000120022 0.000075942 -0.000116003 10 1 -0.001122275 0.000100305 0.000211361 11 1 0.000127228 -0.000405067 -0.000056665 12 1 -0.001081601 0.000375419 0.000058621 13 1 0.000331916 0.000212739 -0.000167485 14 1 -0.000670738 0.000650760 0.000663971 15 1 -0.000711412 0.000375646 0.000816712 16 1 0.000253041 -0.000320753 0.000128705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122275 RMS 0.000515149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001034112 RMS 0.000257483 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00583 0.01334 0.01405 0.01979 0.02172 Eigenvalues --- 0.04021 0.04068 0.05259 0.05373 0.05713 Eigenvalues --- 0.06281 0.06409 0.06511 0.06586 0.06739 Eigenvalues --- 0.07655 0.07865 0.08181 0.08275 0.08676 Eigenvalues --- 0.09793 0.09875 0.14852 0.14974 0.14995 Eigenvalues --- 0.15868 0.19235 0.23666 0.34428 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34598 0.36004 0.37327 0.38588 0.40613 Eigenvalues --- 0.42231 0.471201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00301 0.00000 0.00000 -0.00301 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00301 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00301 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01093 0.00944 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00438 -0.00438 -0.00886 0.01093 -0.00944 A10 A11 A12 A13 A14 1 -0.01017 0.01359 0.00119 0.00886 -0.01359 A15 A16 A17 A18 A19 1 0.01017 0.00944 -0.01093 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00438 -0.00438 -0.00944 0.01093 0.00119 A25 A26 A27 A28 A29 1 0.00886 0.01017 -0.01359 -0.00886 0.01359 A30 D1 D2 D3 D4 1 -0.01017 -0.08349 -0.08261 -0.08941 -0.08853 D5 D6 D7 D8 D9 1 -0.09721 -0.08349 -0.08941 -0.09633 -0.08261 D10 D11 D12 D13 D14 1 -0.08853 0.20352 0.21090 0.20784 0.20784 D15 D16 D17 D18 D19 1 0.21523 0.21217 0.21090 0.21829 0.21523 D20 D21 D22 D23 D24 1 -0.09721 -0.09633 -0.08941 -0.08853 -0.08349 D25 D26 D27 D28 D29 1 -0.08261 -0.08941 -0.08349 -0.08853 -0.08261 D30 D31 D32 D33 D34 1 -0.09721 -0.09633 0.20352 0.21090 0.20784 D35 D36 D37 D38 D39 1 0.20784 0.21523 0.21217 0.21090 0.21829 D40 D41 D42 1 0.21523 -0.09721 -0.09633 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05341 0.00301 0.00000 0.00583 2 R2 0.00412 0.00000 -0.00026 0.01334 3 R3 0.00305 0.00000 0.00000 0.01405 4 R4 -0.05341 -0.00301 0.00000 0.01979 5 R5 0.00000 0.00000 -0.00036 0.02172 6 R6 0.58272 0.00000 0.00000 0.04021 7 R7 -0.00412 0.00000 0.00000 0.04068 8 R8 -0.00305 0.00000 0.00000 0.05259 9 R9 -0.05341 0.00301 0.00000 0.05373 10 R10 -0.00305 0.00000 -0.00082 0.05713 11 R11 -0.00412 0.00000 0.00000 0.06281 12 R12 0.05341 -0.00301 0.00000 0.06409 13 R13 0.00000 0.00000 0.00040 0.06511 14 R14 0.00305 0.00000 0.00000 0.06586 15 R15 0.00412 0.00000 0.00000 0.06739 16 R16 -0.58272 0.00000 -0.00016 0.07655 17 A1 -0.04389 -0.01093 0.00000 0.07865 18 A2 -0.01432 0.00944 0.00000 0.08181 19 A3 -0.02078 -0.00119 0.00000 0.08275 20 A4 0.00000 0.00000 0.00000 0.08676 21 A5 -0.00688 0.00438 0.00000 0.09793 22 A6 0.00688 -0.00438 -0.00005 0.09875 23 A7 -0.10986 -0.00886 0.00057 0.14852 24 A8 0.04389 0.01093 0.00000 0.14974 25 A9 0.01432 -0.00944 0.00000 0.14995 26 A10 -0.04304 -0.01017 0.00000 0.15868 27 A11 -0.00132 0.01359 0.00000 0.19235 28 A12 0.02078 0.00119 0.00028 0.23666 29 A13 -0.10986 0.00886 0.00040 0.34428 30 A14 -0.00132 -0.01359 0.00000 0.34437 31 A15 -0.04304 0.01017 0.00000 0.34437 32 A16 0.01432 0.00944 0.00000 0.34437 33 A17 0.04389 -0.01093 0.00000 0.34440 34 A18 0.02078 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00688 0.00438 0.00000 0.34598 37 A21 -0.00688 -0.00438 -0.00124 0.36004 38 A22 -0.01432 -0.00944 -0.00159 0.37327 39 A23 -0.04389 0.01093 0.00000 0.38588 40 A24 -0.02078 0.00119 0.00000 0.40613 41 A25 0.10986 0.00886 0.00000 0.42231 42 A26 0.04304 0.01017 0.00035 0.47120 43 A27 0.00132 -0.01359 0.000001000.00000 44 A28 0.10986 -0.00886 0.000001000.00000 45 A29 0.00132 0.01359 0.000001000.00000 46 A30 0.04304 -0.01017 0.000001000.00000 47 D1 0.16540 -0.08349 0.000001000.00000 48 D2 0.16402 -0.08261 0.000001000.00000 49 D3 -0.00645 -0.08941 0.000001000.00000 50 D4 -0.00783 -0.08853 0.000001000.00000 51 D5 0.05554 -0.09721 0.000001000.00000 52 D6 0.16540 -0.08349 0.000001000.00000 53 D7 -0.00645 -0.08941 0.000001000.00000 54 D8 0.05416 -0.09633 0.000001000.00000 55 D9 0.16402 -0.08261 0.000001000.00000 56 D10 -0.00783 -0.08853 0.000001000.00000 57 D11 0.00000 0.20352 0.000001000.00000 58 D12 -0.00328 0.21090 0.000001000.00000 59 D13 0.01267 0.20784 0.000001000.00000 60 D14 -0.01267 0.20784 0.000001000.00000 61 D15 -0.01595 0.21523 0.000001000.00000 62 D16 0.00000 0.21217 0.000001000.00000 63 D17 0.00328 0.21090 0.000001000.00000 64 D18 0.00000 0.21829 0.000001000.00000 65 D19 0.01595 0.21523 0.000001000.00000 66 D20 -0.05554 -0.09721 0.000001000.00000 67 D21 -0.05416 -0.09633 0.000001000.00000 68 D22 0.00645 -0.08941 0.000001000.00000 69 D23 0.00783 -0.08853 0.000001000.00000 70 D24 -0.16540 -0.08349 0.000001000.00000 71 D25 -0.16402 -0.08261 0.000001000.00000 72 D26 0.00645 -0.08941 0.000001000.00000 73 D27 -0.16540 -0.08349 0.000001000.00000 74 D28 0.00783 -0.08853 0.000001000.00000 75 D29 -0.16402 -0.08261 0.000001000.00000 76 D30 0.05554 -0.09721 0.000001000.00000 77 D31 0.05416 -0.09633 0.000001000.00000 78 D32 0.00000 0.20352 0.000001000.00000 79 D33 -0.00328 0.21090 0.000001000.00000 80 D34 0.01267 0.20784 0.000001000.00000 81 D35 -0.01267 0.20784 0.000001000.00000 82 D36 -0.01595 0.21523 0.000001000.00000 83 D37 0.00000 0.21217 0.000001000.00000 84 D38 0.00328 0.21090 0.000001000.00000 85 D39 0.00000 0.21829 0.000001000.00000 86 D40 0.01595 0.21523 0.000001000.00000 87 D41 -0.05554 -0.09721 0.000001000.00000 88 D42 -0.05416 -0.09633 0.000001000.00000 RFO step: Lambda0=5.833842481D-03 Lambda=-4.02016570D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00411154 RMS(Int)= 0.00001331 Iteration 2 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61015 -0.00005 0.00000 -0.00003 -0.00121 2.60894 R2 2.02900 0.00003 0.00000 0.00045 0.00045 2.02945 R3 2.03248 -0.00103 0.00000 -0.00241 0.00690 2.03937 R4 2.61015 -0.00005 0.00000 -0.00019 -0.00121 2.60894 R5 2.03440 -0.00014 0.00000 -0.00030 -0.00031 2.03409 R6 4.05158 0.00011 0.00000 -0.00712 -0.00590 4.04569 R7 2.02900 0.00003 0.00000 0.00045 0.00045 2.02945 R8 2.03248 -0.00103 0.00000 -0.00241 0.00690 2.03937 R9 2.61015 -0.00005 0.00000 -0.00003 -0.00121 2.60894 R10 2.03248 -0.00103 0.00000 -0.00241 0.00690 2.03937 R11 2.02900 0.00003 0.00000 0.00045 0.00045 2.02945 R12 2.61015 -0.00005 0.00000 -0.00019 -0.00121 2.60894 R13 2.03440 -0.00014 0.00000 -0.00030 -0.00031 2.03409 R14 2.03248 -0.00103 0.00000 -0.00241 0.00690 2.03937 R15 2.02900 0.00003 0.00000 0.00045 0.00045 2.02945 R16 4.05158 0.00011 0.00000 -0.00712 -0.00590 4.04569 A1 2.08929 -0.00006 0.00000 -0.00101 -0.00127 2.08802 A2 2.07249 0.00018 0.00000 0.00341 -0.00219 2.07030 A3 2.00670 -0.00024 0.00000 -0.00566 0.00253 2.00923 A4 2.12418 0.00003 0.00000 -0.00151 0.00196 2.12614 A5 2.05056 -0.00003 0.00000 0.00066 -0.00131 2.04925 A6 2.05056 -0.00003 0.00000 0.00043 -0.00131 2.04925 A7 1.80194 0.00005 0.00000 0.00175 0.00184 1.80378 A8 2.08929 -0.00006 0.00000 -0.00043 -0.00127 2.08802 A9 2.07249 0.00018 0.00000 0.00291 -0.00219 2.07030 A10 1.75973 0.00019 0.00000 0.00254 0.00138 1.76111 A11 1.59357 0.00001 0.00000 0.00170 -0.00132 1.59225 A12 2.00670 -0.00024 0.00000 -0.00560 0.00253 2.00923 A13 1.80194 0.00005 0.00000 0.00222 0.00184 1.80378 A14 1.59357 0.00001 0.00000 0.00098 -0.00132 1.59225 A15 1.75973 0.00019 0.00000 0.00308 0.00138 1.76111 A16 2.07249 0.00018 0.00000 0.00341 -0.00219 2.07030 A17 2.08929 -0.00006 0.00000 -0.00101 -0.00127 2.08802 A18 2.00670 -0.00024 0.00000 -0.00566 0.00253 2.00923 A19 2.12418 0.00003 0.00000 -0.00151 0.00196 2.12614 A20 2.05056 -0.00003 0.00000 0.00066 -0.00131 2.04925 A21 2.05056 -0.00003 0.00000 0.00043 -0.00131 2.04925 A22 2.07249 0.00018 0.00000 0.00291 -0.00219 2.07030 A23 2.08929 -0.00006 0.00000 -0.00043 -0.00127 2.08802 A24 2.00670 -0.00024 0.00000 -0.00560 0.00253 2.00923 A25 1.80194 0.00005 0.00000 0.00222 0.00184 1.80378 A26 1.75973 0.00019 0.00000 0.00308 0.00138 1.76111 A27 1.59357 0.00001 0.00000 0.00098 -0.00132 1.59225 A28 1.80194 0.00005 0.00000 0.00175 0.00184 1.80378 A29 1.59357 0.00001 0.00000 0.00170 -0.00132 1.59225 A30 1.75973 0.00019 0.00000 0.00254 0.00138 1.76111 D1 3.07035 0.00013 0.00000 -0.00100 -0.00253 3.06781 D2 0.29681 0.00023 0.00000 0.00018 -0.00021 0.29661 D3 -0.59209 -0.00022 0.00000 -0.00949 -0.00374 -0.59583 D4 2.91756 -0.00011 0.00000 -0.00831 -0.00142 2.91614 D5 -1.13512 0.00012 0.00000 0.00074 0.00494 -1.13018 D6 -3.07035 -0.00013 0.00000 -0.00344 0.00253 -3.06781 D7 0.59209 0.00022 0.00000 0.00474 0.00374 0.59583 D8 1.63841 0.00002 0.00000 -0.00039 0.00261 1.64103 D9 -0.29681 -0.00023 0.00000 -0.00457 0.00021 -0.29661 D10 -2.91756 0.00011 0.00000 0.00361 0.00142 -2.91614 D11 0.00000 0.00000 0.00000 0.00540 0.00000 0.00000 D12 2.09386 0.00020 0.00000 0.00959 -0.00236 2.09150 D13 -2.16921 -0.00003 0.00000 0.00437 0.00010 -2.16911 D14 2.16921 0.00003 0.00000 0.00667 -0.00010 2.16911 D15 -2.02011 0.00023 0.00000 0.01085 -0.00246 -2.02257 D16 0.00000 0.00000 0.00000 0.00563 0.00000 0.00000 D17 -2.09386 -0.00020 0.00000 0.00161 0.00236 -2.09150 D18 0.00000 0.00000 0.00000 0.00579 0.00000 0.00000 D19 2.02011 -0.00023 0.00000 0.00057 0.00246 2.02257 D20 1.13512 -0.00012 0.00000 -0.00590 -0.00494 1.13018 D21 -1.63841 -0.00002 0.00000 -0.00473 -0.00261 -1.64103 D22 -0.59209 -0.00022 0.00000 -0.00949 -0.00374 -0.59583 D23 2.91756 -0.00011 0.00000 -0.00831 -0.00142 2.91614 D24 3.07035 0.00013 0.00000 -0.00100 -0.00253 3.06781 D25 0.29681 0.00023 0.00000 0.00018 -0.00021 0.29661 D26 0.59209 0.00022 0.00000 0.00474 0.00374 0.59583 D27 -3.07035 -0.00013 0.00000 -0.00344 0.00253 -3.06781 D28 -2.91756 0.00011 0.00000 0.00361 0.00142 -2.91614 D29 -0.29681 -0.00023 0.00000 -0.00457 0.00021 -0.29661 D30 1.13512 -0.00012 0.00000 -0.00590 -0.00494 1.13018 D31 -1.63841 -0.00002 0.00000 -0.00473 -0.00261 -1.64103 D32 0.00000 0.00000 0.00000 0.00540 0.00000 0.00000 D33 -2.09386 -0.00020 0.00000 0.00161 0.00236 -2.09150 D34 2.16921 0.00003 0.00000 0.00667 -0.00010 2.16911 D35 -2.16921 -0.00003 0.00000 0.00437 0.00010 -2.16911 D36 2.02011 -0.00023 0.00000 0.00057 0.00246 2.02257 D37 0.00000 0.00000 0.00000 0.00563 0.00000 0.00000 D38 2.09386 0.00020 0.00000 0.00959 -0.00236 2.09150 D39 0.00000 0.00000 0.00000 0.00579 0.00000 0.00000 D40 -2.02011 0.00023 0.00000 0.01085 -0.00246 -2.02257 D41 -1.13512 0.00012 0.00000 0.00074 0.00494 -1.13018 D42 1.63841 0.00002 0.00000 -0.00039 0.00261 1.64103 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.008182 0.001800 NO RMS Displacement 0.002795 0.001200 NO Predicted change in Energy= 8.779296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086535 -0.565347 0.219075 2 6 0 0.091613 0.344082 1.242420 3 6 0 1.181654 0.284534 2.087580 4 6 0 0.907207 -1.571784 3.118191 5 6 0 -0.264558 -2.065002 2.579921 6 6 0 -0.360983 -2.421665 1.249686 7 1 0 -0.980764 -0.528396 -0.374498 8 1 0 -0.777927 0.873745 1.591678 9 1 0 -1.180160 -1.846897 3.102153 10 1 0 0.504474 -2.845856 0.764199 11 1 0 -1.307296 -2.737005 0.851702 12 1 0 0.784857 -0.949392 -0.288701 13 1 0 1.250994 0.967224 2.913694 14 1 0 2.127145 -0.049853 1.688978 15 1 0 1.846762 -1.946317 2.741878 16 1 0 0.924462 -1.241385 4.139894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380591 0.000000 3 C 2.412864 1.380591 0.000000 4 C 3.225726 2.802543 2.140886 0.000000 5 C 2.802543 2.778390 2.802543 1.380591 0.000000 6 C 2.140886 2.802543 3.225726 2.412864 1.380591 7 H 1.073936 2.127353 3.376201 4.105114 3.406274 8 H 2.105480 1.076394 2.105480 3.339240 3.142675 9 H 3.339240 3.142675 3.339240 2.105480 1.076394 10 H 2.418092 3.251899 3.465436 2.706793 2.120847 11 H 2.570325 3.406274 4.105114 3.376201 2.127353 12 H 1.079190 2.120847 2.706793 3.465436 3.251899 13 H 3.376201 2.127353 1.073936 2.570325 3.406274 14 H 2.706793 2.120847 1.079190 2.418092 3.251899 15 H 3.465436 3.251899 2.418092 1.079190 2.120847 16 H 4.105114 3.406274 2.570325 1.073936 2.127353 6 7 8 9 10 6 C 0.000000 7 H 2.570325 0.000000 8 H 3.339240 2.423424 0.000000 9 H 2.105480 3.723615 3.137709 0.000000 10 H 1.079190 2.978789 4.020535 3.049909 0.000000 11 H 1.073936 2.547183 3.723615 2.423424 1.817145 12 H 2.418092 1.817145 3.049909 4.020535 2.187187 13 H 4.105114 4.246154 2.423424 3.723615 4.440405 14 H 3.465436 3.761121 3.049909 4.020535 3.362426 15 H 2.706793 4.440405 4.020535 3.049909 2.553844 16 H 3.376201 4.951562 3.723615 2.423424 3.761121 11 12 13 14 15 11 H 0.000000 12 H 2.978789 0.000000 13 H 4.951562 3.761121 0.000000 14 H 4.440405 2.553844 1.817145 0.000000 15 H 3.761121 3.362426 2.978789 2.187187 0.000000 16 H 4.246154 4.440405 2.547183 2.978789 1.817145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206432 1.070443 0.177644 2 6 0 0.000000 1.389195 -0.413077 3 6 0 -1.206432 1.070443 0.177644 4 6 0 -1.206432 -1.070443 0.177644 5 6 0 0.000000 -1.389195 -0.413077 6 6 0 1.206432 -1.070443 0.177644 7 1 0 2.123077 1.273592 -0.343730 8 1 0 0.000000 1.568855 -1.474371 9 1 0 0.000000 -1.568855 -1.474371 10 1 0 1.276922 -1.093594 1.254281 11 1 0 2.123077 -1.273592 -0.343730 12 1 0 1.276922 1.093594 1.254281 13 1 0 -2.123077 1.273592 -0.343730 14 1 0 -1.276922 1.093594 1.254281 15 1 0 -1.276922 -1.093594 1.254281 16 1 0 -2.123077 -1.273592 -0.343730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361621 3.7590617 2.3811034 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8254993489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602699501 A.U. after 8 cycles Convg = 0.9653D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003206597 -0.001707559 -0.001190528 2 6 -0.000935307 0.001037556 0.000162882 3 6 0.003036322 -0.001821669 -0.001441405 4 6 0.003163595 -0.000960815 -0.001919343 5 6 -0.001115119 -0.000178665 0.000838117 6 6 0.003333870 -0.000846705 -0.001668466 7 1 0.000546473 -0.000033536 -0.000470802 8 1 -0.000105512 -0.000059736 0.000098784 9 1 -0.000076572 0.000136008 -0.000009892 10 1 -0.003517017 0.000917591 0.001235120 11 1 0.000477860 -0.000497627 -0.000213143 12 1 -0.003452968 0.001350809 0.000994602 13 1 0.000640213 0.000029284 -0.000332690 14 1 -0.002854992 0.001751545 0.001875638 15 1 -0.002919041 0.001318327 0.002116157 16 1 0.000571599 -0.000434807 -0.000075031 ------------------------------------------------------------------- Cartesian Forces: Max 0.003517017 RMS 0.001604028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003736780 RMS 0.000842901 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- 0.00583 0.01402 0.01504 0.01854 0.01980 Eigenvalues --- 0.04019 0.04067 0.05261 0.05378 0.05497 Eigenvalues --- 0.06285 0.06405 0.06413 0.06597 0.06741 Eigenvalues --- 0.07511 0.07863 0.08185 0.08282 0.08687 Eigenvalues --- 0.09808 0.09974 0.10762 0.14967 0.14990 Eigenvalues --- 0.15893 0.19267 0.20640 0.34419 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34598 0.35617 0.37437 0.38591 0.40625 Eigenvalues --- 0.42226 0.457111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01089 0.00942 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00439 -0.00439 -0.00879 0.01089 -0.00942 A10 A11 A12 A13 A14 1 -0.01015 0.01356 0.00119 0.00879 -0.01356 A15 A16 A17 A18 A19 1 0.01015 0.00942 -0.01089 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00439 -0.00439 -0.00942 0.01089 0.00119 A25 A26 A27 A28 A29 1 0.00879 0.01015 -0.01356 -0.00879 0.01356 A30 D1 D2 D3 D4 1 -0.01015 -0.08356 -0.08267 -0.08938 -0.08850 D5 D6 D7 D8 D9 1 -0.09719 -0.08356 -0.08938 -0.09631 -0.08267 D10 D11 D12 D13 D14 1 -0.08850 0.20358 0.21093 0.20785 0.20785 D15 D16 D17 D18 D19 1 0.21519 0.21212 0.21093 0.21827 0.21519 D20 D21 D22 D23 D24 1 -0.09719 -0.09631 -0.08938 -0.08850 -0.08356 D25 D26 D27 D28 D29 1 -0.08267 -0.08938 -0.08356 -0.08850 -0.08267 D30 D31 D32 D33 D34 1 -0.09719 -0.09631 0.20358 0.21093 0.20785 D35 D36 D37 D38 D39 1 0.20785 0.21519 0.21212 0.21093 0.21827 D40 D41 D42 1 0.21519 -0.09719 -0.09631 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05338 0.00300 0.00000 0.00583 2 R2 0.00412 0.00000 0.00000 0.01402 3 R3 0.00305 0.00000 -0.00015 0.01504 4 R4 -0.05338 -0.00300 0.00016 0.01854 5 R5 0.00000 0.00000 0.00000 0.01980 6 R6 0.58286 0.00000 0.00000 0.04019 7 R7 -0.00412 0.00000 0.00000 0.04067 8 R8 -0.00305 0.00000 0.00000 0.05261 9 R9 -0.05338 0.00300 0.00000 0.05378 10 R10 -0.00305 0.00000 -0.00129 0.05497 11 R11 -0.00412 0.00000 0.00000 0.06285 12 R12 0.05338 -0.00300 0.00076 0.06405 13 R13 0.00000 0.00000 0.00000 0.06413 14 R14 0.00305 0.00000 0.00000 0.06597 15 R15 0.00412 0.00000 0.00000 0.06741 16 R16 -0.58286 0.00000 -0.00021 0.07511 17 A1 -0.04416 -0.01089 0.00000 0.07863 18 A2 -0.01435 0.00942 0.00000 0.08185 19 A3 -0.02088 -0.00119 0.00000 0.08282 20 A4 0.00000 0.00000 0.00000 0.08687 21 A5 -0.00680 0.00439 0.00000 0.09808 22 A6 0.00680 -0.00439 0.00042 0.09974 23 A7 -0.10995 -0.00879 0.00035 0.10762 24 A8 0.04416 0.01089 0.00000 0.14967 25 A9 0.01435 -0.00942 0.00000 0.14990 26 A10 -0.04322 -0.01015 0.00000 0.15893 27 A11 -0.00137 0.01356 0.00000 0.19267 28 A12 0.02088 0.00119 -0.00078 0.20640 29 A13 -0.10995 0.00879 0.00087 0.34419 30 A14 -0.00137 -0.01356 0.00000 0.34437 31 A15 -0.04322 0.01015 0.00000 0.34437 32 A16 0.01435 0.00942 0.00000 0.34437 33 A17 0.04416 -0.01089 0.00000 0.34440 34 A18 0.02088 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00680 0.00439 0.00000 0.34598 37 A21 -0.00680 -0.00439 -0.00041 0.35617 38 A22 -0.01435 -0.00942 -0.00704 0.37437 39 A23 -0.04416 0.01089 0.00000 0.38591 40 A24 -0.02088 0.00119 0.00000 0.40625 41 A25 0.10995 0.00879 0.00000 0.42226 42 A26 0.04322 0.01015 0.00298 0.45711 43 A27 0.00137 -0.01356 0.000001000.00000 44 A28 0.10995 -0.00879 0.000001000.00000 45 A29 0.00137 0.01356 0.000001000.00000 46 A30 0.04322 -0.01015 0.000001000.00000 47 D1 0.16524 -0.08356 0.000001000.00000 48 D2 0.16387 -0.08267 0.000001000.00000 49 D3 -0.00643 -0.08938 0.000001000.00000 50 D4 -0.00780 -0.08850 0.000001000.00000 51 D5 0.05533 -0.09719 0.000001000.00000 52 D6 0.16524 -0.08356 0.000001000.00000 53 D7 -0.00643 -0.08938 0.000001000.00000 54 D8 0.05396 -0.09631 0.000001000.00000 55 D9 0.16387 -0.08267 0.000001000.00000 56 D10 -0.00780 -0.08850 0.000001000.00000 57 D11 0.00000 0.20358 0.000001000.00000 58 D12 -0.00314 0.21093 0.000001000.00000 59 D13 0.01288 0.20785 0.000001000.00000 60 D14 -0.01288 0.20785 0.000001000.00000 61 D15 -0.01603 0.21519 0.000001000.00000 62 D16 0.00000 0.21212 0.000001000.00000 63 D17 0.00314 0.21093 0.000001000.00000 64 D18 0.00000 0.21827 0.000001000.00000 65 D19 0.01603 0.21519 0.000001000.00000 66 D20 -0.05533 -0.09719 0.000001000.00000 67 D21 -0.05396 -0.09631 0.000001000.00000 68 D22 0.00643 -0.08938 0.000001000.00000 69 D23 0.00780 -0.08850 0.000001000.00000 70 D24 -0.16524 -0.08356 0.000001000.00000 71 D25 -0.16387 -0.08267 0.000001000.00000 72 D26 0.00643 -0.08938 0.000001000.00000 73 D27 -0.16524 -0.08356 0.000001000.00000 74 D28 0.00780 -0.08850 0.000001000.00000 75 D29 -0.16387 -0.08267 0.000001000.00000 76 D30 0.05533 -0.09719 0.000001000.00000 77 D31 0.05396 -0.09631 0.000001000.00000 78 D32 0.00000 0.20358 0.000001000.00000 79 D33 -0.00314 0.21093 0.000001000.00000 80 D34 0.01288 0.20785 0.000001000.00000 81 D35 -0.01288 0.20785 0.000001000.00000 82 D36 -0.01603 0.21519 0.000001000.00000 83 D37 0.00000 0.21212 0.000001000.00000 84 D38 0.00314 0.21093 0.000001000.00000 85 D39 0.00000 0.21827 0.000001000.00000 86 D40 0.01603 0.21519 0.000001000.00000 87 D41 -0.05533 -0.09719 0.000001000.00000 88 D42 -0.05396 -0.09631 0.000001000.00000 RFO step: Lambda0=5.831206570D-03 Lambda=-2.02407538D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00363943 RMS(Int)= 0.00001451 Iteration 2 RMS(Cart)= 0.00001541 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60894 0.00079 0.00000 0.00149 0.00078 2.60972 R2 2.02945 -0.00020 0.00000 -0.00015 -0.00015 2.02929 R3 2.03937 -0.00374 0.00000 -0.00943 -0.00382 2.03556 R4 2.60894 0.00079 0.00000 0.00140 0.00078 2.60972 R5 2.03409 0.00009 0.00000 0.00028 0.00027 2.03436 R6 4.04569 0.00032 0.00000 -0.00179 -0.00105 4.04464 R7 2.02945 -0.00020 0.00000 -0.00015 -0.00015 2.02929 R8 2.03937 -0.00374 0.00000 -0.00943 -0.00382 2.03556 R9 2.60894 0.00079 0.00000 0.00149 0.00078 2.60972 R10 2.03937 -0.00374 0.00000 -0.00943 -0.00382 2.03556 R11 2.02945 -0.00020 0.00000 -0.00015 -0.00015 2.02929 R12 2.60894 0.00079 0.00000 0.00140 0.00078 2.60972 R13 2.03409 0.00009 0.00000 0.00028 0.00027 2.03436 R14 2.03937 -0.00374 0.00000 -0.00943 -0.00382 2.03556 R15 2.02945 -0.00020 0.00000 -0.00015 -0.00015 2.02929 R16 4.04569 0.00032 0.00000 -0.00179 -0.00105 4.04464 A1 2.08802 0.00005 0.00000 0.00020 0.00004 2.08806 A2 2.07030 0.00029 0.00000 0.00418 0.00080 2.07109 A3 2.00923 -0.00048 0.00000 -0.00727 -0.00233 2.00690 A4 2.12614 -0.00024 0.00000 -0.00310 -0.00101 2.12513 A5 2.04925 0.00012 0.00000 0.00120 0.00001 2.04927 A6 2.04925 0.00012 0.00000 0.00106 0.00001 2.04927 A7 1.80378 0.00000 0.00000 0.00073 0.00078 1.80456 A8 2.08802 0.00005 0.00000 0.00055 0.00004 2.08806 A9 2.07030 0.00029 0.00000 0.00388 0.00080 2.07109 A10 1.76111 0.00008 0.00000 0.00181 0.00111 1.76222 A11 1.59225 0.00020 0.00000 0.00276 0.00093 1.59318 A12 2.00923 -0.00048 0.00000 -0.00724 -0.00233 2.00690 A13 1.80378 0.00000 0.00000 0.00101 0.00078 1.80456 A14 1.59225 0.00020 0.00000 0.00232 0.00093 1.59318 A15 1.76111 0.00008 0.00000 0.00214 0.00111 1.76222 A16 2.07030 0.00029 0.00000 0.00418 0.00080 2.07109 A17 2.08802 0.00005 0.00000 0.00020 0.00004 2.08806 A18 2.00923 -0.00048 0.00000 -0.00727 -0.00233 2.00690 A19 2.12614 -0.00024 0.00000 -0.00310 -0.00101 2.12513 A20 2.04925 0.00012 0.00000 0.00120 0.00001 2.04927 A21 2.04925 0.00012 0.00000 0.00106 0.00001 2.04927 A22 2.07030 0.00029 0.00000 0.00388 0.00080 2.07109 A23 2.08802 0.00005 0.00000 0.00055 0.00004 2.08806 A24 2.00923 -0.00048 0.00000 -0.00724 -0.00233 2.00690 A25 1.80378 0.00000 0.00000 0.00101 0.00078 1.80456 A26 1.76111 0.00008 0.00000 0.00214 0.00111 1.76222 A27 1.59225 0.00020 0.00000 0.00232 0.00093 1.59318 A28 1.80378 0.00000 0.00000 0.00073 0.00078 1.80456 A29 1.59225 0.00020 0.00000 0.00276 0.00093 1.59318 A30 1.76111 0.00008 0.00000 0.00181 0.00111 1.76222 D1 3.06781 0.00025 0.00000 0.00180 0.00087 3.06868 D2 0.29661 0.00023 0.00000 0.00407 0.00383 0.30044 D3 -0.59583 -0.00020 0.00000 -0.00637 -0.00290 -0.59873 D4 2.91614 -0.00021 0.00000 -0.00410 0.00006 2.91620 D5 -1.13018 -0.00013 0.00000 -0.00145 0.00108 -1.12910 D6 -3.06781 -0.00025 0.00000 -0.00448 -0.00087 -3.06868 D7 0.59583 0.00020 0.00000 0.00351 0.00290 0.59873 D8 1.64103 -0.00012 0.00000 -0.00369 -0.00188 1.63915 D9 -0.29661 -0.00023 0.00000 -0.00671 -0.00383 -0.30044 D10 -2.91614 0.00021 0.00000 0.00127 -0.00006 -2.91620 D11 0.00000 0.00000 0.00000 0.00326 0.00000 0.00000 D12 2.09150 0.00035 0.00000 0.00843 0.00122 2.09272 D13 -2.16911 -0.00008 0.00000 0.00175 -0.00082 -2.16994 D14 2.16911 0.00008 0.00000 0.00491 0.00082 2.16994 D15 -2.02257 0.00044 0.00000 0.01008 0.00204 -2.02052 D16 0.00000 0.00000 0.00000 0.00340 0.00000 0.00000 D17 -2.09150 -0.00035 0.00000 -0.00168 -0.00122 -2.09272 D18 0.00000 0.00000 0.00000 0.00350 0.00000 0.00000 D19 2.02257 -0.00044 0.00000 -0.00319 -0.00204 2.02052 D20 1.13018 0.00013 0.00000 -0.00166 -0.00108 1.12910 D21 -1.64103 0.00012 0.00000 0.00060 0.00188 -1.63915 D22 -0.59583 -0.00020 0.00000 -0.00637 -0.00290 -0.59873 D23 2.91614 -0.00021 0.00000 -0.00410 0.00006 2.91620 D24 3.06781 0.00025 0.00000 0.00180 0.00087 3.06868 D25 0.29661 0.00023 0.00000 0.00407 0.00383 0.30044 D26 0.59583 0.00020 0.00000 0.00351 0.00290 0.59873 D27 -3.06781 -0.00025 0.00000 -0.00448 -0.00087 -3.06868 D28 -2.91614 0.00021 0.00000 0.00127 -0.00006 -2.91620 D29 -0.29661 -0.00023 0.00000 -0.00671 -0.00383 -0.30044 D30 1.13018 0.00013 0.00000 -0.00166 -0.00108 1.12910 D31 -1.64103 0.00012 0.00000 0.00060 0.00188 -1.63915 D32 0.00000 0.00000 0.00000 0.00326 0.00000 0.00000 D33 -2.09150 -0.00035 0.00000 -0.00168 -0.00122 -2.09272 D34 2.16911 0.00008 0.00000 0.00491 0.00082 2.16994 D35 -2.16911 -0.00008 0.00000 0.00175 -0.00082 -2.16994 D36 2.02257 -0.00044 0.00000 -0.00319 -0.00204 2.02052 D37 0.00000 0.00000 0.00000 0.00340 0.00000 0.00000 D38 2.09150 0.00035 0.00000 0.00843 0.00122 2.09272 D39 0.00000 0.00000 0.00000 0.00350 0.00000 0.00000 D40 -2.02257 0.00044 0.00000 0.01008 0.00204 -2.02052 D41 -1.13018 -0.00013 0.00000 -0.00145 0.00108 -1.12910 D42 1.64103 -0.00012 0.00000 -0.00369 -0.00188 1.63915 Item Value Threshold Converged? Maximum Force 0.003737 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.005172 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-6.260228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086936 -0.565448 0.219363 2 6 0 0.091118 0.345090 1.242297 3 6 0 1.181278 0.284450 2.087904 4 6 0 0.906901 -1.571388 3.118248 5 6 0 -0.265276 -2.065502 2.580636 6 6 0 -0.361313 -2.421285 1.249707 7 1 0 -0.980245 -0.527968 -0.375416 8 1 0 -0.778910 0.873713 1.592359 9 1 0 -1.181020 -1.846093 3.102371 10 1 0 0.501737 -2.845905 0.764795 11 1 0 -1.307002 -2.738102 0.851630 12 1 0 0.782295 -0.948261 -0.288760 13 1 0 1.251816 0.967854 2.913222 14 1 0 2.125628 -0.048022 1.690459 15 1 0 1.845071 -1.945666 2.744014 16 1 0 0.925058 -1.242279 4.140268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381005 0.000000 3 C 2.412910 1.381005 0.000000 4 C 3.225393 2.803137 2.140333 0.000000 5 C 2.803137 2.780129 2.803137 1.381005 0.000000 6 C 2.140333 2.803137 3.225393 2.412910 1.381005 7 H 1.073856 2.127685 3.376410 4.105573 3.407848 8 H 2.105975 1.076538 2.105975 3.338983 3.143166 9 H 3.338983 3.143166 3.338983 2.105975 1.076538 10 H 2.417544 3.252548 3.465763 2.706897 2.120051 11 H 2.570749 3.407848 4.105573 3.376410 2.127685 12 H 1.077171 2.120051 2.706897 3.465763 3.252548 13 H 3.376410 2.127685 1.073856 2.570749 3.407848 14 H 2.706897 2.120051 1.077171 2.417544 3.252548 15 H 3.465763 3.252548 2.417544 1.077171 2.120051 16 H 4.105573 3.407848 2.570749 1.073856 2.127685 6 7 8 9 10 6 C 0.000000 7 H 2.570749 0.000000 8 H 3.338983 2.424332 0.000000 9 H 2.105975 3.724616 3.136746 0.000000 10 H 1.077171 2.978118 4.020010 3.048862 0.000000 11 H 1.073856 2.548942 3.724616 2.424332 1.814029 12 H 2.417544 1.814029 3.048862 4.020010 2.188549 13 H 4.105573 4.246730 2.424332 3.724616 4.441071 14 H 3.465763 3.760935 3.048862 4.020010 3.364822 15 H 2.706897 4.441071 4.020010 3.048862 2.555833 16 H 3.376410 4.952960 3.724616 2.424332 3.760935 11 12 13 14 15 11 H 0.000000 12 H 2.978118 0.000000 13 H 4.952960 3.760935 0.000000 14 H 4.441071 2.555833 1.814029 0.000000 15 H 3.760935 3.364822 2.978118 2.188549 0.000000 16 H 4.246730 4.441071 2.548942 2.978118 1.814029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206455 1.070167 0.177841 2 6 0 0.000000 1.390065 -0.413181 3 6 0 -1.206455 1.070167 0.177841 4 6 0 -1.206455 -1.070167 0.177841 5 6 0 0.000000 -1.390065 -0.413181 6 6 0 1.206455 -1.070167 0.177841 7 1 0 2.123365 1.274471 -0.342450 8 1 0 0.000000 1.568373 -1.474849 9 1 0 0.000000 -1.568373 -1.474849 10 1 0 1.277916 -1.094274 1.252369 11 1 0 2.123365 -1.274471 -0.342450 12 1 0 1.277916 1.094274 1.252369 13 1 0 -2.123365 1.274471 -0.342450 14 1 0 -1.277916 1.094274 1.252369 15 1 0 -1.277916 -1.094274 1.252369 16 1 0 -2.123365 -1.274471 -0.342450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360259 3.7583060 2.3804368 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8239551212 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602762392 A.U. after 8 cycles Convg = 0.2823D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002073087 -0.000963043 -0.000607658 2 6 -0.000839212 0.000493712 0.000345026 3 6 0.001778936 -0.001160169 -0.001041049 4 6 0.001849892 -0.000680232 -0.001307506 5 6 -0.000878802 0.000225937 0.000493693 6 6 0.002144043 -0.000483106 -0.000874114 7 1 0.000317051 -0.000025988 -0.000344529 8 1 0.000029965 -0.000031930 -0.000005814 9 1 0.000035361 0.000004566 -0.000026077 10 1 -0.002154617 0.000499859 0.000657810 11 1 0.000269886 -0.000345011 -0.000167410 12 1 -0.002113734 0.000776382 0.000504287 13 1 0.000431961 0.000051019 -0.000175225 14 1 -0.001643865 0.001091266 0.001196575 15 1 -0.001684748 0.000814743 0.001350098 16 1 0.000384795 -0.000268004 0.000001894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154617 RMS 0.000986312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002219492 RMS 0.000506616 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- 0.00583 0.01400 0.01652 0.01737 0.01983 Eigenvalues --- 0.04014 0.04071 0.05134 0.05261 0.05373 Eigenvalues --- 0.06281 0.06417 0.06525 0.06599 0.06742 Eigenvalues --- 0.07610 0.07859 0.08186 0.08283 0.08687 Eigenvalues --- 0.09818 0.10030 0.10198 0.14951 0.14974 Eigenvalues --- 0.15906 0.19267 0.20608 0.34410 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34598 0.35485 0.37676 0.38591 0.40623 Eigenvalues --- 0.42223 0.457941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01087 0.00940 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00443 -0.00443 -0.00878 0.01087 -0.00940 A10 A11 A12 A13 A14 1 -0.01013 0.01355 0.00119 0.00878 -0.01355 A15 A16 A17 A18 A19 1 0.01013 0.00940 -0.01087 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00443 -0.00443 -0.00940 0.01087 0.00119 A25 A26 A27 A28 A29 1 0.00878 0.01013 -0.01355 -0.00878 0.01355 A30 D1 D2 D3 D4 1 -0.01013 -0.08358 -0.08268 -0.08939 -0.08849 D5 D6 D7 D8 D9 1 -0.09719 -0.08358 -0.08939 -0.09629 -0.08268 D10 D11 D12 D13 D14 1 -0.08849 0.20363 0.21094 0.20786 0.20786 D15 D16 D17 D18 D19 1 0.21517 0.21208 0.21094 0.21825 0.21517 D20 D21 D22 D23 D24 1 -0.09719 -0.09629 -0.08939 -0.08849 -0.08358 D25 D26 D27 D28 D29 1 -0.08268 -0.08939 -0.08358 -0.08849 -0.08268 D30 D31 D32 D33 D34 1 -0.09719 -0.09629 0.20363 0.21094 0.20786 D35 D36 D37 D38 D39 1 0.20786 0.21517 0.21208 0.21094 0.21825 D40 D41 D42 1 0.21517 -0.09719 -0.09629 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05338 0.00300 0.00000 0.00583 2 R2 0.00412 0.00000 0.00000 0.01400 3 R3 0.00305 0.00000 -0.00002 0.01652 4 R4 -0.05338 -0.00300 0.00017 0.01737 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58286 0.00000 0.00000 0.04014 7 R7 -0.00412 0.00000 0.00000 0.04071 8 R8 -0.00305 0.00000 -0.00095 0.05134 9 R9 -0.05338 0.00300 0.00000 0.05261 10 R10 -0.00305 0.00000 0.00000 0.05373 11 R11 -0.00412 0.00000 0.00000 0.06281 12 R12 0.05338 -0.00300 0.00000 0.06417 13 R13 0.00000 0.00000 0.00067 0.06525 14 R14 0.00305 0.00000 0.00000 0.06599 15 R15 0.00412 0.00000 0.00000 0.06742 16 R16 -0.58286 0.00000 -0.00008 0.07610 17 A1 -0.04436 -0.01087 0.00000 0.07859 18 A2 -0.01453 0.00940 0.00000 0.08186 19 A3 -0.02097 -0.00119 0.00000 0.08283 20 A4 0.00000 0.00000 0.00000 0.08687 21 A5 -0.00677 0.00443 0.00000 0.09818 22 A6 0.00677 -0.00443 0.00012 0.10030 23 A7 -0.10992 -0.00878 0.00010 0.10198 24 A8 0.04436 0.01087 0.00000 0.14951 25 A9 0.01453 -0.00940 0.00000 0.14974 26 A10 -0.04319 -0.01013 0.00000 0.15906 27 A11 -0.00132 0.01355 0.00000 0.19267 28 A12 0.02097 0.00119 -0.00040 0.20608 29 A13 -0.10992 0.00878 0.00063 0.34410 30 A14 -0.00132 -0.01355 0.00000 0.34437 31 A15 -0.04319 0.01013 0.00000 0.34437 32 A16 0.01453 0.00940 0.00000 0.34437 33 A17 0.04436 -0.01087 0.00000 0.34440 34 A18 0.02097 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00677 0.00443 0.00000 0.34598 37 A21 -0.00677 -0.00443 -0.00077 0.35485 38 A22 -0.01453 -0.00940 -0.00412 0.37676 39 A23 -0.04436 0.01087 0.00000 0.38591 40 A24 -0.02097 0.00119 0.00000 0.40623 41 A25 0.10992 0.00878 0.00000 0.42223 42 A26 0.04319 0.01013 0.00175 0.45794 43 A27 0.00132 -0.01355 0.000001000.00000 44 A28 0.10992 -0.00878 0.000001000.00000 45 A29 0.00132 0.01355 0.000001000.00000 46 A30 0.04319 -0.01013 0.000001000.00000 47 D1 0.16520 -0.08358 0.000001000.00000 48 D2 0.16383 -0.08268 0.000001000.00000 49 D3 -0.00643 -0.08939 0.000001000.00000 50 D4 -0.00781 -0.08849 0.000001000.00000 51 D5 0.05535 -0.09719 0.000001000.00000 52 D6 0.16520 -0.08358 0.000001000.00000 53 D7 -0.00643 -0.08939 0.000001000.00000 54 D8 0.05398 -0.09629 0.000001000.00000 55 D9 0.16383 -0.08268 0.000001000.00000 56 D10 -0.00781 -0.08849 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 -0.00315 0.21094 0.000001000.00000 59 D13 0.01295 0.20786 0.000001000.00000 60 D14 -0.01295 0.20786 0.000001000.00000 61 D15 -0.01609 0.21517 0.000001000.00000 62 D16 0.00000 0.21208 0.000001000.00000 63 D17 0.00315 0.21094 0.000001000.00000 64 D18 0.00000 0.21825 0.000001000.00000 65 D19 0.01609 0.21517 0.000001000.00000 66 D20 -0.05535 -0.09719 0.000001000.00000 67 D21 -0.05398 -0.09629 0.000001000.00000 68 D22 0.00643 -0.08939 0.000001000.00000 69 D23 0.00781 -0.08849 0.000001000.00000 70 D24 -0.16520 -0.08358 0.000001000.00000 71 D25 -0.16383 -0.08268 0.000001000.00000 72 D26 0.00643 -0.08939 0.000001000.00000 73 D27 -0.16520 -0.08358 0.000001000.00000 74 D28 0.00781 -0.08849 0.000001000.00000 75 D29 -0.16383 -0.08268 0.000001000.00000 76 D30 0.05535 -0.09719 0.000001000.00000 77 D31 0.05398 -0.09629 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 -0.00315 0.21094 0.000001000.00000 80 D34 0.01295 0.20786 0.000001000.00000 81 D35 -0.01295 0.20786 0.000001000.00000 82 D36 -0.01609 0.21517 0.000001000.00000 83 D37 0.00000 0.21208 0.000001000.00000 84 D38 0.00315 0.21094 0.000001000.00000 85 D39 0.00000 0.21825 0.000001000.00000 86 D40 0.01609 0.21517 0.000001000.00000 87 D41 -0.05535 -0.09719 0.000001000.00000 88 D42 -0.05398 -0.09629 0.000001000.00000 RFO step: Lambda0=5.830332974D-03 Lambda=-8.17017027D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00248469 RMS(Int)= 0.00000753 Iteration 2 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60972 0.00047 0.00000 0.00069 0.00036 2.61008 R2 2.02929 -0.00007 0.00000 0.00014 0.00014 2.02944 R3 2.03556 -0.00222 0.00000 -0.00549 -0.00290 2.03265 R4 2.60972 0.00047 0.00000 0.00064 0.00036 2.61008 R5 2.03436 -0.00004 0.00000 -0.00042 -0.00042 2.03394 R6 4.04464 0.00013 0.00000 -0.00114 -0.00080 4.04384 R7 2.02929 -0.00007 0.00000 0.00014 0.00014 2.02944 R8 2.03556 -0.00222 0.00000 -0.00549 -0.00290 2.03265 R9 2.60972 0.00047 0.00000 0.00069 0.00036 2.61008 R10 2.03556 -0.00222 0.00000 -0.00549 -0.00290 2.03265 R11 2.02929 -0.00007 0.00000 0.00014 0.00014 2.02944 R12 2.60972 0.00047 0.00000 0.00064 0.00036 2.61008 R13 2.03436 -0.00004 0.00000 -0.00042 -0.00042 2.03394 R14 2.03556 -0.00222 0.00000 -0.00549 -0.00290 2.03265 R15 2.02929 -0.00007 0.00000 0.00014 0.00014 2.02944 R16 4.04464 0.00013 0.00000 -0.00114 -0.00080 4.04384 A1 2.08806 0.00002 0.00000 0.00003 -0.00004 2.08802 A2 2.07109 0.00023 0.00000 0.00379 0.00223 2.07332 A3 2.00690 -0.00034 0.00000 -0.00574 -0.00345 2.00345 A4 2.12513 -0.00013 0.00000 -0.00144 -0.00048 2.12465 A5 2.04927 0.00007 0.00000 0.00063 0.00008 2.04935 A6 2.04927 0.00007 0.00000 0.00056 0.00008 2.04935 A7 1.80456 -0.00003 0.00000 -0.00022 -0.00020 1.80436 A8 2.08806 0.00002 0.00000 0.00019 -0.00004 2.08802 A9 2.07109 0.00023 0.00000 0.00365 0.00223 2.07332 A10 1.76222 0.00005 0.00000 0.00171 0.00139 1.76361 A11 1.59318 0.00015 0.00000 0.00206 0.00121 1.59439 A12 2.00690 -0.00034 0.00000 -0.00572 -0.00345 2.00345 A13 1.80456 -0.00003 0.00000 -0.00009 -0.00020 1.80436 A14 1.59318 0.00015 0.00000 0.00186 0.00121 1.59439 A15 1.76222 0.00005 0.00000 0.00186 0.00139 1.76361 A16 2.07109 0.00023 0.00000 0.00379 0.00223 2.07332 A17 2.08806 0.00002 0.00000 0.00003 -0.00004 2.08802 A18 2.00690 -0.00034 0.00000 -0.00574 -0.00345 2.00345 A19 2.12513 -0.00013 0.00000 -0.00144 -0.00048 2.12465 A20 2.04927 0.00007 0.00000 0.00063 0.00008 2.04935 A21 2.04927 0.00007 0.00000 0.00056 0.00008 2.04935 A22 2.07109 0.00023 0.00000 0.00365 0.00223 2.07332 A23 2.08806 0.00002 0.00000 0.00019 -0.00004 2.08802 A24 2.00690 -0.00034 0.00000 -0.00572 -0.00345 2.00345 A25 1.80456 -0.00003 0.00000 -0.00009 -0.00020 1.80436 A26 1.76222 0.00005 0.00000 0.00186 0.00139 1.76361 A27 1.59318 0.00015 0.00000 0.00186 0.00121 1.59439 A28 1.80456 -0.00003 0.00000 -0.00022 -0.00020 1.80436 A29 1.59318 0.00015 0.00000 0.00206 0.00121 1.59439 A30 1.76222 0.00005 0.00000 0.00171 0.00139 1.76361 D1 3.06868 0.00019 0.00000 0.00268 0.00225 3.07094 D2 0.30044 0.00012 0.00000 0.00329 0.00319 0.30362 D3 -0.59873 -0.00009 0.00000 -0.00298 -0.00137 -0.60011 D4 2.91620 -0.00016 0.00000 -0.00236 -0.00044 2.91576 D5 -1.12910 -0.00014 0.00000 -0.00185 -0.00068 -1.12978 D6 -3.06868 -0.00019 0.00000 -0.00391 -0.00225 -3.07094 D7 0.59873 0.00009 0.00000 0.00166 0.00137 0.60011 D8 1.63915 -0.00007 0.00000 -0.00245 -0.00161 1.63753 D9 -0.30044 -0.00012 0.00000 -0.00451 -0.00319 -0.30362 D10 -2.91620 0.00016 0.00000 0.00106 0.00044 -2.91576 D11 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 D12 2.09272 0.00027 0.00000 0.00596 0.00264 2.09536 D13 -2.16994 -0.00003 0.00000 0.00072 -0.00046 -2.17040 D14 2.16994 0.00003 0.00000 0.00235 0.00046 2.17040 D15 -2.02052 0.00031 0.00000 0.00681 0.00310 -2.01742 D16 0.00000 0.00000 0.00000 0.00157 0.00000 0.00000 D17 -2.09272 -0.00027 0.00000 -0.00285 -0.00264 -2.09536 D18 0.00000 0.00000 0.00000 0.00161 0.00000 0.00000 D19 2.02052 -0.00031 0.00000 -0.00363 -0.00310 2.01742 D20 1.12910 0.00014 0.00000 0.00041 0.00068 1.12978 D21 -1.63915 0.00007 0.00000 0.00103 0.00161 -1.63753 D22 -0.59873 -0.00009 0.00000 -0.00298 -0.00137 -0.60011 D23 2.91620 -0.00016 0.00000 -0.00236 -0.00044 2.91576 D24 3.06868 0.00019 0.00000 0.00268 0.00225 3.07094 D25 0.30044 0.00012 0.00000 0.00329 0.00319 0.30362 D26 0.59873 0.00009 0.00000 0.00166 0.00137 0.60011 D27 -3.06868 -0.00019 0.00000 -0.00391 -0.00225 -3.07094 D28 -2.91620 0.00016 0.00000 0.00106 0.00044 -2.91576 D29 -0.30044 -0.00012 0.00000 -0.00451 -0.00319 -0.30362 D30 1.12910 0.00014 0.00000 0.00041 0.00068 1.12978 D31 -1.63915 0.00007 0.00000 0.00103 0.00161 -1.63753 D32 0.00000 0.00000 0.00000 0.00150 0.00000 0.00000 D33 -2.09272 -0.00027 0.00000 -0.00285 -0.00264 -2.09536 D34 2.16994 0.00003 0.00000 0.00235 0.00046 2.17040 D35 -2.16994 -0.00003 0.00000 0.00072 -0.00046 -2.17040 D36 2.02052 -0.00031 0.00000 -0.00363 -0.00310 2.01742 D37 0.00000 0.00000 0.00000 0.00157 0.00000 0.00000 D38 2.09272 0.00027 0.00000 0.00596 0.00264 2.09536 D39 0.00000 0.00000 0.00000 0.00161 0.00000 0.00000 D40 -2.02052 0.00031 0.00000 0.00681 0.00310 -2.01742 D41 -1.12910 -0.00014 0.00000 -0.00185 -0.00068 -1.12978 D42 1.63915 -0.00007 0.00000 -0.00245 -0.00161 1.63753 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.005726 0.001800 NO RMS Displacement 0.001537 0.001200 NO Predicted change in Energy=-3.275618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086973 -0.565630 0.219465 2 6 0 0.090590 0.344913 1.242736 3 6 0 1.181246 0.284271 2.088012 4 6 0 0.906923 -1.571200 3.118153 5 6 0 -0.265694 -2.064930 2.580659 6 6 0 -0.361295 -2.421100 1.249605 7 1 0 -0.979494 -0.527260 -0.376574 8 1 0 -0.779680 0.872157 1.593590 9 1 0 -1.181267 -1.844111 3.101637 10 1 0 0.498914 -2.847033 0.764209 11 1 0 -1.306577 -2.739592 0.851692 12 1 0 0.779743 -0.947555 -0.290364 13 1 0 1.252832 0.968740 2.912456 14 1 0 2.125530 -0.045671 1.692471 15 1 0 1.844702 -1.945149 2.747044 16 1 0 0.925750 -1.243591 4.140722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381195 0.000000 3 C 2.412919 1.381195 0.000000 4 C 3.225119 2.802691 2.139910 0.000000 5 C 2.802691 2.779266 2.802691 1.381195 0.000000 6 C 2.139910 2.802691 3.225119 2.412919 1.381195 7 H 1.073932 2.127894 3.376621 4.106275 3.408690 8 H 2.106014 1.076315 2.106014 3.337501 3.140854 9 H 3.337501 3.140854 3.337501 2.106014 1.076315 10 H 2.417604 3.253342 3.467434 2.708371 2.120330 11 H 2.571626 3.408690 4.106275 3.376621 2.127894 12 H 1.075634 2.120330 2.708371 3.467434 3.253342 13 H 3.376621 2.127894 1.073932 2.571626 3.408690 14 H 2.708371 2.120330 1.075634 2.417604 3.253342 15 H 3.467434 3.253342 2.417604 1.075634 2.120330 16 H 4.106275 3.408690 2.571626 1.073932 2.127894 6 7 8 9 10 6 C 0.000000 7 H 2.571626 0.000000 8 H 3.337501 2.424838 0.000000 9 H 2.106014 3.724616 3.132665 0.000000 10 H 1.075634 2.977989 4.019334 3.048349 0.000000 11 H 1.073932 2.551477 3.724616 2.424838 1.810799 12 H 2.417604 1.810799 3.048349 4.019334 2.190663 13 H 4.106275 4.247236 2.424838 3.724616 4.443364 14 H 3.467434 3.762188 3.048349 4.019334 3.369745 15 H 2.708371 4.443364 4.019334 3.048349 2.560503 16 H 3.376621 4.954700 3.724616 2.424838 3.762188 11 12 13 14 15 11 H 0.000000 12 H 2.977989 0.000000 13 H 4.954700 3.762188 0.000000 14 H 4.443364 2.560503 1.810799 0.000000 15 H 3.762188 3.369745 2.977989 2.190663 0.000000 16 H 4.247236 4.443364 2.551477 2.977989 1.810799 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206460 1.069955 0.178087 2 6 0 0.000000 1.389633 -0.413489 3 6 0 -1.206460 1.069955 0.178087 4 6 0 -1.206460 -1.069955 0.178087 5 6 0 0.000000 -1.389633 -0.413489 6 6 0 1.206460 -1.069955 0.178087 7 1 0 2.123618 1.275738 -0.341339 8 1 0 0.000000 1.566332 -1.475201 9 1 0 0.000000 -1.566332 -1.475201 10 1 0 1.280251 -1.095332 1.250886 11 1 0 2.123618 -1.275738 -0.341339 12 1 0 1.280251 1.095332 1.250886 13 1 0 -2.123618 1.275738 -0.341339 14 1 0 -1.280251 1.095332 1.250886 15 1 0 -1.280251 -1.095332 1.250886 16 1 0 -2.123618 -1.275738 -0.341339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350764 3.7596108 2.3805731 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8371754081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602794736 A.U. after 8 cycles Convg = 0.3680D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000954288 -0.000482266 -0.000417322 2 6 -0.000330244 0.000190708 0.000137400 3 6 0.000945322 -0.000488275 -0.000430533 4 6 0.000969661 -0.000323647 -0.000521933 5 6 -0.000344827 0.000092068 0.000192164 6 6 0.000978628 -0.000317638 -0.000508722 7 1 0.000124371 -0.000029120 -0.000105104 8 1 -0.000053346 0.000084600 -0.000002273 9 1 -0.000070681 -0.000032647 0.000062822 10 1 -0.000975853 0.000259961 0.000370202 11 1 0.000113785 -0.000100725 -0.000065350 12 1 -0.000955879 0.000395060 0.000295196 13 1 0.000151997 -0.000010607 -0.000064402 14 1 -0.000814330 0.000489919 0.000503749 15 1 -0.000834304 0.000354820 0.000578755 16 1 0.000141411 -0.000082211 -0.000024648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978628 RMS 0.000464475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001050411 RMS 0.000238244 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- 0.00583 0.01401 0.01541 0.01725 0.01983 Eigenvalues --- 0.04013 0.04071 0.05262 0.05367 0.05406 Eigenvalues --- 0.06276 0.06420 0.06597 0.06746 0.06765 Eigenvalues --- 0.07852 0.07934 0.08182 0.08281 0.08684 Eigenvalues --- 0.09727 0.09821 0.10104 0.14945 0.14969 Eigenvalues --- 0.15904 0.19260 0.20540 0.34395 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34598 0.35439 0.37642 0.38585 0.40617 Eigenvalues --- 0.42223 0.459541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01087 0.00939 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00877 0.01087 -0.00939 A10 A11 A12 A13 A14 1 -0.01012 0.01357 0.00119 0.00877 -0.01357 A15 A16 A17 A18 A19 1 0.01012 0.00939 -0.01087 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00444 -0.00444 -0.00939 0.01087 0.00119 A25 A26 A27 A28 A29 1 0.00877 0.01012 -0.01357 -0.00877 0.01357 A30 D1 D2 D3 D4 1 -0.01012 -0.08363 -0.08273 -0.08942 -0.08852 D5 D6 D7 D8 D9 1 -0.09723 -0.08363 -0.08942 -0.09632 -0.08273 D10 D11 D12 D13 D14 1 -0.08852 0.20362 0.21093 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21514 0.21205 0.21093 0.21824 0.21514 D20 D21 D22 D23 D24 1 -0.09723 -0.09632 -0.08942 -0.08852 -0.08363 D25 D26 D27 D28 D29 1 -0.08273 -0.08942 -0.08363 -0.08852 -0.08273 D30 D31 D32 D33 D34 1 -0.09723 -0.09632 0.20362 0.21093 0.20783 D35 D36 D37 D38 D39 1 0.20783 0.21514 0.21205 0.21093 0.21824 D40 D41 D42 1 0.21514 -0.09723 -0.09632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05339 0.00300 0.00000 0.00583 2 R2 0.00412 0.00000 0.00000 0.01401 3 R3 0.00305 0.00000 -0.00003 0.01541 4 R4 -0.05339 -0.00300 -0.00004 0.01725 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58284 0.00000 0.00000 0.04013 7 R7 -0.00412 0.00000 0.00000 0.04071 8 R8 -0.00305 0.00000 0.00000 0.05262 9 R9 -0.05339 0.00300 0.00000 0.05367 10 R10 -0.00305 0.00000 0.00027 0.05406 11 R11 -0.00412 0.00000 0.00000 0.06276 12 R12 0.05339 -0.00300 0.00000 0.06420 13 R13 0.00000 0.00000 0.00000 0.06597 14 R14 0.00305 0.00000 0.00000 0.06746 15 R15 0.00412 0.00000 0.00029 0.06765 16 R16 -0.58284 0.00000 0.00000 0.07852 17 A1 -0.04451 -0.01087 -0.00006 0.07934 18 A2 -0.01470 0.00939 0.00000 0.08182 19 A3 -0.02103 -0.00119 0.00000 0.08281 20 A4 0.00000 0.00000 0.00000 0.08684 21 A5 -0.00675 0.00444 -0.00004 0.09727 22 A6 0.00675 -0.00444 0.00000 0.09821 23 A7 -0.10990 -0.00877 0.00012 0.10104 24 A8 0.04451 0.01087 0.00000 0.14945 25 A9 0.01470 -0.00939 0.00000 0.14969 26 A10 -0.04318 -0.01012 0.00000 0.15904 27 A11 -0.00114 0.01357 0.00000 0.19260 28 A12 0.02103 0.00119 -0.00031 0.20540 29 A13 -0.10990 0.00877 0.00032 0.34395 30 A14 -0.00114 -0.01357 0.00000 0.34437 31 A15 -0.04318 0.01012 0.00000 0.34437 32 A16 0.01470 0.00939 0.00000 0.34437 33 A17 0.04451 -0.01087 0.00000 0.34440 34 A18 0.02103 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00675 0.00444 0.00000 0.34598 37 A21 -0.00675 -0.00444 -0.00018 0.35439 38 A22 -0.01470 -0.00939 -0.00198 0.37642 39 A23 -0.04451 0.01087 0.00000 0.38585 40 A24 -0.02103 0.00119 0.00000 0.40617 41 A25 0.10990 0.00877 0.00000 0.42223 42 A26 0.04318 0.01012 0.00081 0.45954 43 A27 0.00114 -0.01357 0.000001000.00000 44 A28 0.10990 -0.00877 0.000001000.00000 45 A29 0.00114 0.01357 0.000001000.00000 46 A30 0.04318 -0.01012 0.000001000.00000 47 D1 0.16518 -0.08363 0.000001000.00000 48 D2 0.16381 -0.08273 0.000001000.00000 49 D3 -0.00649 -0.08942 0.000001000.00000 50 D4 -0.00787 -0.08852 0.000001000.00000 51 D5 0.05539 -0.09723 0.000001000.00000 52 D6 0.16518 -0.08363 0.000001000.00000 53 D7 -0.00649 -0.08942 0.000001000.00000 54 D8 0.05402 -0.09632 0.000001000.00000 55 D9 0.16381 -0.08273 0.000001000.00000 56 D10 -0.00787 -0.08852 0.000001000.00000 57 D11 0.00000 0.20362 0.000001000.00000 58 D12 -0.00315 0.21093 0.000001000.00000 59 D13 0.01299 0.20783 0.000001000.00000 60 D14 -0.01299 0.20783 0.000001000.00000 61 D15 -0.01614 0.21514 0.000001000.00000 62 D16 0.00000 0.21205 0.000001000.00000 63 D17 0.00315 0.21093 0.000001000.00000 64 D18 0.00000 0.21824 0.000001000.00000 65 D19 0.01614 0.21514 0.000001000.00000 66 D20 -0.05539 -0.09723 0.000001000.00000 67 D21 -0.05402 -0.09632 0.000001000.00000 68 D22 0.00649 -0.08942 0.000001000.00000 69 D23 0.00787 -0.08852 0.000001000.00000 70 D24 -0.16518 -0.08363 0.000001000.00000 71 D25 -0.16381 -0.08273 0.000001000.00000 72 D26 0.00649 -0.08942 0.000001000.00000 73 D27 -0.16518 -0.08363 0.000001000.00000 74 D28 0.00787 -0.08852 0.000001000.00000 75 D29 -0.16381 -0.08273 0.000001000.00000 76 D30 0.05539 -0.09723 0.000001000.00000 77 D31 0.05402 -0.09632 0.000001000.00000 78 D32 0.00000 0.20362 0.000001000.00000 79 D33 -0.00315 0.21093 0.000001000.00000 80 D34 0.01299 0.20783 0.000001000.00000 81 D35 -0.01299 0.20783 0.000001000.00000 82 D36 -0.01614 0.21514 0.000001000.00000 83 D37 0.00000 0.21205 0.000001000.00000 84 D38 0.00315 0.21093 0.000001000.00000 85 D39 0.00000 0.21824 0.000001000.00000 86 D40 0.01614 0.21514 0.000001000.00000 87 D41 -0.05539 -0.09723 0.000001000.00000 88 D42 -0.05402 -0.09632 0.000001000.00000 RFO step: Lambda0=5.833104091D-03 Lambda=-1.56724058D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084110 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61008 0.00025 0.00000 0.00048 0.00048 2.61056 R2 2.02944 -0.00005 0.00000 0.00001 0.00001 2.02945 R3 2.03265 -0.00105 0.00000 -0.00267 -0.00267 2.02998 R4 2.61008 0.00025 0.00000 0.00048 0.00048 2.61056 R5 2.03394 0.00008 0.00000 0.00017 0.00017 2.03411 R6 4.04384 0.00009 0.00000 0.00002 0.00002 4.04386 R7 2.02944 -0.00005 0.00000 0.00001 0.00001 2.02945 R8 2.03265 -0.00105 0.00000 -0.00267 -0.00267 2.02998 R9 2.61008 0.00025 0.00000 0.00048 0.00048 2.61056 R10 2.03265 -0.00105 0.00000 -0.00267 -0.00267 2.02998 R11 2.02944 -0.00005 0.00000 0.00001 0.00001 2.02945 R12 2.61008 0.00025 0.00000 0.00048 0.00048 2.61056 R13 2.03394 0.00008 0.00000 0.00017 0.00017 2.03411 R14 2.03265 -0.00105 0.00000 -0.00267 -0.00267 2.02998 R15 2.02944 -0.00005 0.00000 0.00001 0.00001 2.02945 R16 4.04384 0.00009 0.00000 0.00002 0.00002 4.04386 A1 2.08802 0.00002 0.00000 0.00008 0.00008 2.08810 A2 2.07332 0.00007 0.00000 0.00101 0.00101 2.07433 A3 2.00345 -0.00012 0.00000 -0.00177 -0.00177 2.00168 A4 2.12465 -0.00013 0.00000 -0.00092 -0.00092 2.12373 A5 2.04935 0.00007 0.00000 0.00053 0.00053 2.04988 A6 2.04935 0.00007 0.00000 0.00053 0.00053 2.04988 A7 1.80436 0.00001 0.00000 0.00010 0.00010 1.80447 A8 2.08802 0.00002 0.00000 0.00008 0.00008 2.08810 A9 2.07332 0.00007 0.00000 0.00101 0.00101 2.07433 A10 1.76361 0.00000 0.00000 0.00037 0.00037 1.76398 A11 1.59439 0.00006 0.00000 0.00082 0.00082 1.59521 A12 2.00345 -0.00012 0.00000 -0.00177 -0.00177 2.00168 A13 1.80436 0.00001 0.00000 0.00010 0.00010 1.80447 A14 1.59439 0.00006 0.00000 0.00082 0.00082 1.59521 A15 1.76361 0.00000 0.00000 0.00037 0.00037 1.76398 A16 2.07332 0.00007 0.00000 0.00101 0.00101 2.07433 A17 2.08802 0.00002 0.00000 0.00008 0.00008 2.08810 A18 2.00345 -0.00012 0.00000 -0.00177 -0.00177 2.00168 A19 2.12465 -0.00013 0.00000 -0.00092 -0.00092 2.12373 A20 2.04935 0.00007 0.00000 0.00053 0.00053 2.04988 A21 2.04935 0.00007 0.00000 0.00053 0.00053 2.04988 A22 2.07332 0.00007 0.00000 0.00101 0.00101 2.07433 A23 2.08802 0.00002 0.00000 0.00008 0.00008 2.08810 A24 2.00345 -0.00012 0.00000 -0.00177 -0.00177 2.00168 A25 1.80436 0.00001 0.00000 0.00010 0.00010 1.80447 A26 1.76361 0.00000 0.00000 0.00037 0.00037 1.76398 A27 1.59439 0.00006 0.00000 0.00082 0.00082 1.59521 A28 1.80436 0.00001 0.00000 0.00010 0.00010 1.80447 A29 1.59439 0.00006 0.00000 0.00082 0.00082 1.59521 A30 1.76361 0.00000 0.00000 0.00037 0.00037 1.76398 D1 3.07094 0.00007 0.00000 0.00086 0.00086 3.07180 D2 0.30362 0.00003 0.00000 0.00029 0.00029 0.30391 D3 -0.60011 -0.00004 0.00000 -0.00108 -0.00108 -0.60118 D4 2.91576 -0.00008 0.00000 -0.00165 -0.00165 2.91411 D5 -1.12978 -0.00006 0.00000 -0.00029 -0.00029 -1.13007 D6 -3.07094 -0.00007 0.00000 -0.00086 -0.00086 -3.07180 D7 0.60011 0.00004 0.00000 0.00108 0.00108 0.60118 D8 1.63753 -0.00002 0.00000 0.00028 0.00028 1.63782 D9 -0.30362 -0.00003 0.00000 -0.00029 -0.00029 -0.30391 D10 -2.91576 0.00008 0.00000 0.00165 0.00165 -2.91411 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09536 0.00009 0.00000 0.00130 0.00130 2.09666 D13 -2.17040 -0.00002 0.00000 -0.00028 -0.00028 -2.17068 D14 2.17040 0.00002 0.00000 0.00029 0.00028 2.17068 D15 -2.01742 0.00011 0.00000 0.00159 0.00158 -2.01584 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09536 -0.00009 0.00000 -0.00130 -0.00130 -2.09666 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01742 -0.00011 0.00000 -0.00158 -0.00158 2.01584 D20 1.12978 0.00006 0.00000 0.00029 0.00029 1.13007 D21 -1.63753 0.00002 0.00000 -0.00028 -0.00028 -1.63782 D22 -0.60011 -0.00004 0.00000 -0.00108 -0.00108 -0.60118 D23 2.91576 -0.00008 0.00000 -0.00165 -0.00165 2.91411 D24 3.07094 0.00007 0.00000 0.00086 0.00086 3.07180 D25 0.30362 0.00003 0.00000 0.00029 0.00029 0.30391 D26 0.60011 0.00004 0.00000 0.00108 0.00108 0.60118 D27 -3.07094 -0.00007 0.00000 -0.00086 -0.00086 -3.07180 D28 -2.91576 0.00008 0.00000 0.00165 0.00165 -2.91411 D29 -0.30362 -0.00003 0.00000 -0.00029 -0.00029 -0.30391 D30 1.12978 0.00006 0.00000 0.00029 0.00029 1.13007 D31 -1.63753 0.00002 0.00000 -0.00028 -0.00028 -1.63782 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09536 -0.00009 0.00000 -0.00130 -0.00130 -2.09666 D34 2.17040 0.00002 0.00000 0.00029 0.00028 2.17068 D35 -2.17040 -0.00002 0.00000 -0.00028 -0.00028 -2.17068 D36 2.01742 -0.00011 0.00000 -0.00158 -0.00158 2.01584 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09536 0.00009 0.00000 0.00130 0.00130 2.09666 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01742 0.00011 0.00000 0.00159 0.00158 -2.01584 D41 -1.12978 -0.00006 0.00000 -0.00029 -0.00029 -1.13007 D42 1.63753 -0.00002 0.00000 0.00028 0.00028 1.63782 Item Value Threshold Converged? Maximum Force 0.001050 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.002707 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-7.836199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086625 -0.565722 0.219382 2 6 0 0.090360 0.345197 1.242763 3 6 0 1.181503 0.284118 2.087797 4 6 0 0.907180 -1.571360 3.117941 5 6 0 -0.265975 -2.064999 2.580881 6 6 0 -0.360949 -2.421200 1.249526 7 1 0 -0.978658 -0.527385 -0.377400 8 1 0 -0.779871 0.872817 1.593419 9 1 0 -1.181620 -1.844544 3.102073 10 1 0 0.497482 -2.847618 0.764536 11 1 0 -1.305842 -2.740405 0.851249 12 1 0 0.778528 -0.946668 -0.290854 13 1 0 1.253925 0.968788 2.912007 14 1 0 2.125057 -0.044287 1.693074 15 1 0 1.844011 -1.945237 2.748464 16 1 0 0.926741 -1.244232 4.140656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381451 0.000000 3 C 2.412749 1.381451 0.000000 4 C 3.224997 2.802977 2.139918 0.000000 5 C 2.802977 2.779673 2.802977 1.381451 0.000000 6 C 2.139918 2.802977 3.224997 2.412749 1.381451 7 H 1.073936 2.128174 3.376689 4.106541 3.409340 8 H 2.106648 1.076404 2.106648 3.338309 3.141645 9 H 3.338309 3.141645 3.338309 2.106648 1.076404 10 H 2.417731 3.254000 3.467950 2.708358 2.120016 11 H 2.571962 3.409340 4.106541 3.376689 2.128174 12 H 1.074221 2.120016 2.708358 3.467950 3.254000 13 H 3.376689 2.128174 1.073936 2.571962 3.409340 14 H 2.708358 2.120016 1.074221 2.417731 3.254000 15 H 3.467950 3.254000 2.417731 1.074221 2.120016 16 H 4.106541 3.409340 2.571962 1.073936 2.128174 6 7 8 9 10 6 C 0.000000 7 H 2.571962 0.000000 8 H 3.338309 2.425739 0.000000 9 H 2.106648 3.725968 3.133925 0.000000 10 H 1.074221 2.977665 4.019990 3.047888 0.000000 11 H 1.073936 2.552271 3.725968 2.425739 1.808588 12 H 2.417731 1.808588 3.047888 4.019990 2.192361 13 H 4.106541 4.247723 2.425739 3.725968 4.443961 14 H 3.467950 3.762086 3.047888 4.019990 3.371921 15 H 2.708358 4.443961 4.019990 3.047888 2.561914 16 H 3.376689 4.955526 3.725968 2.425739 3.762086 11 12 13 14 15 11 H 0.000000 12 H 2.977665 0.000000 13 H 4.955526 3.762086 0.000000 14 H 4.443961 2.561914 1.808588 0.000000 15 H 3.762086 3.371921 2.977665 2.192361 0.000000 16 H 4.247723 4.443961 2.552271 2.977665 1.808588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206374 1.069959 0.178356 2 6 0 0.000000 1.389836 -0.413883 3 6 0 -1.206374 1.069959 0.178356 4 6 0 -1.206374 -1.069959 0.178356 5 6 0 0.000000 -1.389836 -0.413883 6 6 0 1.206374 -1.069959 0.178356 7 1 0 2.123862 1.276135 -0.340342 8 1 0 0.000000 1.566963 -1.475613 9 1 0 0.000000 -1.566963 -1.475613 10 1 0 1.280957 -1.096180 1.249663 11 1 0 2.123862 -1.276135 -0.340342 12 1 0 1.280957 1.096180 1.249663 13 1 0 -2.123862 1.276135 -0.340342 14 1 0 -1.280957 1.096180 1.249663 15 1 0 -1.280957 -1.096180 1.249663 16 1 0 -2.123862 -1.276135 -0.340342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350185 3.7587891 2.3802240 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8331995847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602802477 A.U. after 8 cycles Convg = 0.2387D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015933 0.000013694 0.000005674 2 6 -0.000032398 -0.000012460 0.000027656 3 6 -0.000016819 0.000013100 0.000004368 4 6 -0.000018640 0.000000788 0.000011204 5 6 -0.000025149 0.000036566 0.000000438 6 6 -0.000017753 0.000001382 0.000012510 7 1 0.000003940 0.000002955 -0.000003011 8 1 0.000021494 -0.000006043 -0.000011840 9 1 0.000020670 -0.000011619 -0.000008744 10 1 0.000014931 -0.000006414 -0.000016564 11 1 0.000002782 -0.000004878 0.000001338 12 1 0.000013822 -0.000013917 -0.000012399 13 1 0.000003120 0.000002406 -0.000004219 14 1 0.000021431 -0.000008817 -0.000001187 15 1 0.000022540 -0.000001315 -0.000005353 16 1 0.000001962 -0.000005427 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036566 RMS 0.000013993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024196 RMS 0.000007036 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- 0.00583 0.01400 0.01628 0.01741 0.01983 Eigenvalues --- 0.04012 0.04074 0.05089 0.05262 0.05363 Eigenvalues --- 0.06273 0.06421 0.06596 0.06696 0.06747 Eigenvalues --- 0.07850 0.07991 0.08182 0.08280 0.08682 Eigenvalues --- 0.09612 0.09824 0.10120 0.14946 0.14969 Eigenvalues --- 0.15907 0.19254 0.20757 0.34428 0.34437 Eigenvalues --- 0.34437 0.34437 0.34440 0.34440 0.34440 Eigenvalues --- 0.34598 0.35435 0.38158 0.38584 0.40613 Eigenvalues --- 0.42223 0.462591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00300 0.00000 0.00000 -0.00300 0.00000 R6 R7 R8 R9 R10 1 0.00000 0.00000 0.00000 0.00300 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00300 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 0.00000 -0.01086 0.00938 -0.00119 0.00000 A5 A6 A7 A8 A9 1 0.00444 -0.00444 -0.00878 0.01086 -0.00938 A10 A11 A12 A13 A14 1 -0.01012 0.01357 0.00119 0.00878 -0.01357 A15 A16 A17 A18 A19 1 0.01012 0.00938 -0.01086 -0.00119 0.00000 A20 A21 A22 A23 A24 1 0.00444 -0.00444 -0.00938 0.01086 0.00119 A25 A26 A27 A28 A29 1 0.00878 0.01012 -0.01357 -0.00878 0.01357 A30 D1 D2 D3 D4 1 -0.01012 -0.08364 -0.08273 -0.08944 -0.08853 D5 D6 D7 D8 D9 1 -0.09723 -0.08364 -0.08944 -0.09632 -0.08273 D10 D11 D12 D13 D14 1 -0.08853 0.20363 0.21093 0.20783 0.20783 D15 D16 D17 D18 D19 1 0.21513 0.21203 0.21093 0.21823 0.21513 D20 D21 D22 D23 D24 1 -0.09723 -0.09632 -0.08944 -0.08853 -0.08364 D25 D26 D27 D28 D29 1 -0.08273 -0.08944 -0.08364 -0.08853 -0.08273 D30 D31 D32 D33 D34 1 -0.09723 -0.09632 0.20363 0.21093 0.20783 D35 D36 D37 D38 D39 1 0.20783 0.21513 0.21203 0.21093 0.21823 D40 D41 D42 1 0.21513 -0.09723 -0.09632 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05339 0.00300 0.00000 0.00583 2 R2 0.00412 0.00000 0.00000 0.01400 3 R3 0.00305 0.00000 0.00001 0.01628 4 R4 -0.05339 -0.00300 -0.00001 0.01741 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58281 0.00000 0.00000 0.04012 7 R7 -0.00412 0.00000 0.00000 0.04074 8 R8 -0.00305 0.00000 0.00002 0.05089 9 R9 -0.05339 0.00300 0.00000 0.05262 10 R10 -0.00305 0.00000 0.00000 0.05363 11 R11 -0.00412 0.00000 0.00000 0.06273 12 R12 0.05339 -0.00300 0.00000 0.06421 13 R13 0.00000 0.00000 0.00000 0.06596 14 R14 0.00305 0.00000 0.00000 0.06696 15 R15 0.00412 0.00000 0.00000 0.06747 16 R16 -0.58281 0.00000 0.00000 0.07850 17 A1 -0.04457 -0.01086 0.00000 0.07991 18 A2 -0.01480 0.00938 0.00000 0.08182 19 A3 -0.02106 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08682 21 A5 -0.00676 0.00444 0.00000 0.09612 22 A6 0.00676 -0.00444 0.00000 0.09824 23 A7 -0.10988 -0.00878 -0.00002 0.10120 24 A8 0.04457 0.01086 0.00000 0.14946 25 A9 0.01480 -0.00938 0.00000 0.14969 26 A10 -0.04314 -0.01012 0.00000 0.15907 27 A11 -0.00109 0.01357 0.00000 0.19254 28 A12 0.02106 0.00119 0.00002 0.20757 29 A13 -0.10988 0.00878 -0.00001 0.34428 30 A14 -0.00109 -0.01357 0.00000 0.34437 31 A15 -0.04314 0.01012 0.00000 0.34437 32 A16 0.01480 0.00938 0.00000 0.34437 33 A17 0.04457 -0.01086 0.00000 0.34440 34 A18 0.02106 -0.00119 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34440 36 A20 0.00676 0.00444 0.00000 0.34598 37 A21 -0.00676 -0.00444 -0.00002 0.35435 38 A22 -0.01480 -0.00938 0.00005 0.38158 39 A23 -0.04457 0.01086 0.00000 0.38584 40 A24 -0.02106 0.00119 0.00000 0.40613 41 A25 0.10988 0.00878 0.00000 0.42223 42 A26 0.04314 0.01012 0.00000 0.46259 43 A27 0.00109 -0.01357 0.000001000.00000 44 A28 0.10988 -0.00878 0.000001000.00000 45 A29 0.00109 0.01357 0.000001000.00000 46 A30 0.04314 -0.01012 0.000001000.00000 47 D1 0.16518 -0.08364 0.000001000.00000 48 D2 0.16381 -0.08273 0.000001000.00000 49 D3 -0.00651 -0.08944 0.000001000.00000 50 D4 -0.00788 -0.08853 0.000001000.00000 51 D5 0.05545 -0.09723 0.000001000.00000 52 D6 0.16518 -0.08364 0.000001000.00000 53 D7 -0.00651 -0.08944 0.000001000.00000 54 D8 0.05407 -0.09632 0.000001000.00000 55 D9 0.16381 -0.08273 0.000001000.00000 56 D10 -0.00788 -0.08853 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 -0.00318 0.21093 0.000001000.00000 59 D13 0.01298 0.20783 0.000001000.00000 60 D14 -0.01298 0.20783 0.000001000.00000 61 D15 -0.01617 0.21513 0.000001000.00000 62 D16 0.00000 0.21203 0.000001000.00000 63 D17 0.00318 0.21093 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01617 0.21513 0.000001000.00000 66 D20 -0.05545 -0.09723 0.000001000.00000 67 D21 -0.05407 -0.09632 0.000001000.00000 68 D22 0.00651 -0.08944 0.000001000.00000 69 D23 0.00788 -0.08853 0.000001000.00000 70 D24 -0.16518 -0.08364 0.000001000.00000 71 D25 -0.16381 -0.08273 0.000001000.00000 72 D26 0.00651 -0.08944 0.000001000.00000 73 D27 -0.16518 -0.08364 0.000001000.00000 74 D28 0.00788 -0.08853 0.000001000.00000 75 D29 -0.16381 -0.08273 0.000001000.00000 76 D30 0.05545 -0.09723 0.000001000.00000 77 D31 0.05407 -0.09632 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 -0.00318 0.21093 0.000001000.00000 80 D34 0.01298 0.20783 0.000001000.00000 81 D35 -0.01298 0.20783 0.000001000.00000 82 D36 -0.01617 0.21513 0.000001000.00000 83 D37 0.00000 0.21203 0.000001000.00000 84 D38 0.00318 0.21093 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01617 0.21513 0.000001000.00000 87 D41 -0.05545 -0.09723 0.000001000.00000 88 D42 -0.05407 -0.09632 0.000001000.00000 RFO step: Lambda0=5.833445635D-03 Lambda=-2.59657040D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007110 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.00000 0.00000 -0.00002 -0.00003 2.61054 R2 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R3 2.02998 0.00002 0.00000 0.00006 0.00014 2.03012 R4 2.61056 0.00000 0.00000 -0.00002 -0.00003 2.61054 R5 2.03411 -0.00002 0.00000 -0.00007 -0.00007 2.03404 R6 4.04386 -0.00001 0.00000 0.00011 0.00012 4.04398 R7 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R8 2.02998 0.00002 0.00000 0.00006 0.00014 2.03012 R9 2.61056 0.00000 0.00000 -0.00002 -0.00003 2.61054 R10 2.02998 0.00002 0.00000 0.00006 0.00014 2.03012 R11 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R12 2.61056 0.00000 0.00000 -0.00002 -0.00003 2.61054 R13 2.03411 -0.00002 0.00000 -0.00007 -0.00007 2.03404 R14 2.02998 0.00002 0.00000 0.00006 0.00014 2.03012 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 4.04386 -0.00001 0.00000 0.00011 0.00012 4.04398 A1 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A2 2.07433 0.00000 0.00000 0.00009 0.00004 2.07437 A3 2.00168 0.00000 0.00000 -0.00005 0.00002 2.00170 A4 2.12373 0.00001 0.00000 0.00007 0.00010 2.12384 A5 2.04988 0.00000 0.00000 0.00000 -0.00002 2.04986 A6 2.04988 0.00000 0.00000 0.00000 -0.00002 2.04986 A7 1.80447 0.00000 0.00000 -0.00006 -0.00006 1.80441 A8 2.08810 0.00000 0.00000 0.00001 0.00000 2.08810 A9 2.07433 0.00000 0.00000 0.00008 0.00004 2.07437 A10 1.76398 0.00001 0.00000 0.00005 0.00004 1.76402 A11 1.59521 0.00000 0.00000 -0.00007 -0.00009 1.59511 A12 2.00168 0.00000 0.00000 -0.00005 0.00002 2.00170 A13 1.80447 0.00000 0.00000 -0.00005 -0.00006 1.80441 A14 1.59521 0.00000 0.00000 -0.00007 -0.00009 1.59511 A15 1.76398 0.00001 0.00000 0.00006 0.00004 1.76402 A16 2.07433 0.00000 0.00000 0.00009 0.00004 2.07437 A17 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A18 2.00168 0.00000 0.00000 -0.00005 0.00002 2.00170 A19 2.12373 0.00001 0.00000 0.00007 0.00010 2.12384 A20 2.04988 0.00000 0.00000 0.00000 -0.00002 2.04986 A21 2.04988 0.00000 0.00000 0.00000 -0.00002 2.04986 A22 2.07433 0.00000 0.00000 0.00008 0.00004 2.07437 A23 2.08810 0.00000 0.00000 0.00001 0.00000 2.08810 A24 2.00168 0.00000 0.00000 -0.00005 0.00002 2.00170 A25 1.80447 0.00000 0.00000 -0.00005 -0.00006 1.80441 A26 1.76398 0.00001 0.00000 0.00006 0.00004 1.76402 A27 1.59521 0.00000 0.00000 -0.00007 -0.00009 1.59511 A28 1.80447 0.00000 0.00000 -0.00006 -0.00006 1.80441 A29 1.59521 0.00000 0.00000 -0.00007 -0.00009 1.59511 A30 1.76398 0.00001 0.00000 0.00005 0.00004 1.76402 D1 3.07180 0.00001 0.00000 0.00009 0.00007 3.07187 D2 0.30391 0.00000 0.00000 -0.00014 -0.00014 0.30377 D3 -0.60118 0.00001 0.00000 0.00014 0.00019 -0.60099 D4 2.91411 0.00000 0.00000 -0.00009 -0.00003 2.91409 D5 -1.13007 0.00000 0.00000 -0.00010 -0.00006 -1.13013 D6 -3.07180 -0.00001 0.00000 -0.00012 -0.00007 -3.07187 D7 0.60118 -0.00001 0.00000 -0.00018 -0.00019 0.60099 D8 1.63782 0.00001 0.00000 0.00013 0.00016 1.63798 D9 -0.30391 0.00000 0.00000 0.00010 0.00014 -0.30377 D10 -2.91411 0.00000 0.00000 0.00004 0.00003 -2.91409 D11 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D12 2.09666 0.00000 0.00000 0.00011 0.00000 2.09667 D13 -2.17068 0.00000 0.00000 0.00004 0.00001 -2.17068 D14 2.17068 0.00000 0.00000 0.00005 -0.00001 2.17068 D15 -2.01584 0.00000 0.00000 0.00011 0.00000 -2.01584 D16 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D17 -2.09666 0.00000 0.00000 -0.00001 0.00000 -2.09667 D18 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D19 2.01584 0.00000 0.00000 -0.00001 0.00000 2.01584 D20 1.13007 0.00000 0.00000 0.00005 0.00006 1.13013 D21 -1.63782 -0.00001 0.00000 -0.00018 -0.00016 -1.63798 D22 -0.60118 0.00001 0.00000 0.00014 0.00019 -0.60099 D23 2.91411 0.00000 0.00000 -0.00009 -0.00003 2.91409 D24 3.07180 0.00001 0.00000 0.00009 0.00007 3.07187 D25 0.30391 0.00000 0.00000 -0.00014 -0.00014 0.30377 D26 0.60118 -0.00001 0.00000 -0.00018 -0.00019 0.60099 D27 -3.07180 -0.00001 0.00000 -0.00012 -0.00007 -3.07187 D28 -2.91411 0.00000 0.00000 0.00004 0.00003 -2.91409 D29 -0.30391 0.00000 0.00000 0.00010 0.00014 -0.30377 D30 1.13007 0.00000 0.00000 0.00005 0.00006 1.13013 D31 -1.63782 -0.00001 0.00000 -0.00018 -0.00016 -1.63798 D32 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D33 -2.09666 0.00000 0.00000 -0.00001 0.00000 -2.09667 D34 2.17068 0.00000 0.00000 0.00005 -0.00001 2.17068 D35 -2.17068 0.00000 0.00000 0.00004 0.00001 -2.17068 D36 2.01584 0.00000 0.00000 -0.00001 0.00000 2.01584 D37 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D38 2.09666 0.00000 0.00000 0.00011 0.00000 2.09667 D39 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 D40 -2.01584 0.00000 0.00000 0.00011 0.00000 -2.01584 D41 -1.13007 0.00000 0.00000 -0.00010 -0.00006 -1.13013 D42 1.63782 0.00001 0.00000 0.00013 0.00016 1.63798 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-5.011469D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5041 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5041 1.3335 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1399 1.5482 3.3544 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 1.5041 1.3335 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 1.3335 1.5041 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1399 3.3544 1.5482 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6392 121.8585 112.9063 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8503 121.6637 113.0646 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.688 116.4772 106.6242 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6809 125.3116 125.3116 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4495 118.9577 115.7264 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4495 115.7264 118.9577 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3885 100.0 61.2235 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6392 112.9063 121.8585 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8503 113.0646 121.6637 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0685 111.4245 98.0386 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3987 112.9294 111.7678 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.688 106.6242 116.4772 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3885 100.0 61.2235 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3987 112.9294 111.7678 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0685 111.4245 98.0386 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8503 113.0646 121.6637 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6392 112.9063 121.8585 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.688 106.6242 116.4772 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6809 125.3116 125.3116 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4495 115.7264 118.9577 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4495 118.9577 115.7264 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8503 121.6637 113.0646 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6392 121.8585 112.9063 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.688 116.4772 106.6242 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3885 61.2235 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0685 98.0386 111.4245 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3987 111.7678 112.9294 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3885 61.2235 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3987 111.7678 112.9294 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0685 98.0386 111.4245 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0012 179.5821 -123.1966 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4128 0.3752 57.5737 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4453 -0.7021 -2.0325 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9663 -179.9089 178.7379 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7484 -118.3027 -98.41 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0012 123.1966 -179.5821 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4453 2.0325 0.7021 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.84 60.9269 80.7969 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4128 -57.5737 -0.3752 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9663 -178.7379 179.9089 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1299 120.4331 115.1863 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.371 -119.5878 -122.0461 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.371 119.5878 122.0461 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4991 -119.9791 -122.7676 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1299 -120.4331 -115.1863 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4991 119.9791 122.7676 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7484 118.3027 98.41 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.84 -60.9269 -80.7969 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4453 -2.0325 -0.7021 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9663 178.7379 -179.9089 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0012 -123.1966 179.5821 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4128 57.5737 0.3752 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4453 0.7021 2.0325 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0012 -179.5821 123.1966 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9663 179.9089 -178.7379 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4128 -0.3752 -57.5737 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7484 98.41 118.3027 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.84 -80.7969 -60.9269 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1299 -115.1863 -120.4331 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.371 122.0461 119.5878 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.371 -122.0461 -119.5878 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4991 122.7676 119.9791 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1299 115.1863 120.4331 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4991 -122.7676 -119.9791 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7484 -98.41 -118.3027 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.84 80.7969 60.9269 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086625 -0.565722 0.219382 2 6 0 0.090360 0.345197 1.242763 3 6 0 1.181503 0.284118 2.087797 4 6 0 0.907180 -1.571360 3.117941 5 6 0 -0.265975 -2.064999 2.580881 6 6 0 -0.360949 -2.421200 1.249526 7 1 0 -0.978658 -0.527385 -0.377400 8 1 0 -0.779871 0.872817 1.593419 9 1 0 -1.181620 -1.844544 3.102073 10 1 0 0.497482 -2.847618 0.764536 11 1 0 -1.305842 -2.740405 0.851249 12 1 0 0.778528 -0.946668 -0.290854 13 1 0 1.253925 0.968788 2.912007 14 1 0 2.125057 -0.044287 1.693074 15 1 0 1.844011 -1.945237 2.748464 16 1 0 0.926741 -1.244232 4.140656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381451 0.000000 3 C 2.412749 1.381451 0.000000 4 C 3.224997 2.802977 2.139918 0.000000 5 C 2.802977 2.779673 2.802977 1.381451 0.000000 6 C 2.139918 2.802977 3.224997 2.412749 1.381451 7 H 1.073936 2.128174 3.376689 4.106541 3.409340 8 H 2.106648 1.076404 2.106648 3.338309 3.141645 9 H 3.338309 3.141645 3.338309 2.106648 1.076404 10 H 2.417731 3.254000 3.467950 2.708358 2.120016 11 H 2.571962 3.409340 4.106541 3.376689 2.128174 12 H 1.074221 2.120016 2.708358 3.467950 3.254000 13 H 3.376689 2.128174 1.073936 2.571962 3.409340 14 H 2.708358 2.120016 1.074221 2.417731 3.254000 15 H 3.467950 3.254000 2.417731 1.074221 2.120016 16 H 4.106541 3.409340 2.571962 1.073936 2.128174 6 7 8 9 10 6 C 0.000000 7 H 2.571962 0.000000 8 H 3.338309 2.425739 0.000000 9 H 2.106648 3.725968 3.133925 0.000000 10 H 1.074221 2.977665 4.019990 3.047888 0.000000 11 H 1.073936 2.552271 3.725968 2.425739 1.808588 12 H 2.417731 1.808588 3.047888 4.019990 2.192361 13 H 4.106541 4.247723 2.425739 3.725968 4.443961 14 H 3.467950 3.762086 3.047888 4.019990 3.371921 15 H 2.708358 4.443961 4.019990 3.047888 2.561914 16 H 3.376689 4.955526 3.725968 2.425739 3.762086 11 12 13 14 15 11 H 0.000000 12 H 2.977665 0.000000 13 H 4.955526 3.762086 0.000000 14 H 4.443961 2.561914 1.808588 0.000000 15 H 3.762086 3.371921 2.977665 2.192361 0.000000 16 H 4.247723 4.443961 2.552271 2.977665 1.808588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206374 1.069959 0.178356 2 6 0 0.000000 1.389836 -0.413883 3 6 0 -1.206374 1.069959 0.178356 4 6 0 -1.206374 -1.069959 0.178356 5 6 0 0.000000 -1.389836 -0.413883 6 6 0 1.206374 -1.069959 0.178356 7 1 0 2.123862 1.276135 -0.340342 8 1 0 0.000000 1.566963 -1.475613 9 1 0 0.000000 -1.566963 -1.475613 10 1 0 1.280957 -1.096180 1.249663 11 1 0 2.123862 -1.276135 -0.340342 12 1 0 1.280957 1.096180 1.249663 13 1 0 -2.123862 1.276135 -0.340342 14 1 0 -1.280957 1.096180 1.249663 15 1 0 -1.280957 -1.096180 1.249663 16 1 0 -2.123862 -1.276135 -0.340342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350185 3.7587891 2.3802240 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03910 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31350 -0.29214 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26437 0.28741 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35699 0.37638 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43029 0.48103 0.53550 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84105 0.87176 0.96814 Alpha virt. eigenvalues -- 0.96901 0.98633 1.00488 1.01013 1.07039 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12987 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25782 1.31744 1.32584 1.32651 Alpha virt. eigenvalues -- 1.36836 1.37294 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43863 1.46674 1.47397 1.61231 1.78586 Alpha virt. eigenvalues -- 1.84854 1.86662 1.97390 2.11064 2.63465 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342155 0.439224 -0.105818 -0.020017 -0.032994 0.081187 2 C 0.439224 5.281968 0.439224 -0.032994 -0.086017 -0.032994 3 C -0.105818 0.439224 5.342155 0.081187 -0.032994 -0.020017 4 C -0.020017 -0.032994 0.081187 5.342155 0.439224 -0.105818 5 C -0.032994 -0.086017 -0.032994 0.439224 5.281968 0.439224 6 C 0.081187 -0.032994 -0.020017 -0.105818 0.439224 5.342155 7 H 0.392457 -0.044225 0.003247 0.000120 0.000417 -0.009498 8 H -0.043474 0.407754 -0.043474 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043474 0.407754 -0.043474 10 H -0.016282 -0.000075 0.000333 0.000909 -0.054308 0.395185 11 H -0.009498 0.000417 0.000120 0.003247 -0.044225 0.392457 12 H 0.395185 -0.054308 0.000909 0.000333 -0.000075 -0.016282 13 H 0.003247 -0.044225 0.392457 -0.009498 0.000417 0.000120 14 H 0.000909 -0.054308 0.395185 -0.016282 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016282 0.395185 -0.054308 0.000909 16 H 0.000120 0.000417 -0.009498 0.392457 -0.044225 0.003247 7 8 9 10 11 12 1 C 0.392457 -0.043474 0.000474 -0.016282 -0.009498 0.395185 2 C -0.044225 0.407754 -0.000293 -0.000075 0.000417 -0.054308 3 C 0.003247 -0.043474 0.000474 0.000333 0.000120 0.000909 4 C 0.000120 0.000474 -0.043474 0.000909 0.003247 0.000333 5 C 0.000417 -0.000293 0.407754 -0.054308 -0.044225 -0.000075 6 C -0.009498 0.000474 -0.043474 0.395185 0.392457 -0.016282 7 H 0.468336 -0.002370 -0.000007 0.000226 -0.000081 -0.023483 8 H -0.002370 0.469776 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469776 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477428 -0.023483 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023483 0.468336 0.000226 12 H -0.023483 0.002374 -0.000006 -0.001575 0.000226 0.477428 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000333 0.000120 2 C -0.044225 -0.054308 -0.000075 0.000417 3 C 0.392457 0.395185 -0.016282 -0.009498 4 C -0.009498 -0.016282 0.395185 0.392457 5 C 0.000417 -0.000075 -0.054308 -0.044225 6 C 0.000120 0.000333 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468336 -0.023483 0.000226 -0.000081 14 H -0.023483 0.477428 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477428 -0.023483 16 H -0.000081 0.000226 -0.023483 0.468336 Mulliken atomic charges: 1 1 C -0.427208 2 C -0.219488 3 C -0.427208 4 C -0.427208 5 C -0.219488 6 C -0.427208 7 H 0.214952 8 H 0.208738 9 H 0.208738 10 H 0.217631 11 H 0.214952 12 H 0.217631 13 H 0.214952 14 H 0.217631 15 H 0.217631 16 H 0.214952 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005375 2 C -0.010750 3 C 0.005375 4 C 0.005375 5 C -0.010750 6 C 0.005375 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.7890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7150 YY= -44.8241 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1791 YY= -5.9300 ZZ= 2.7509 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4130 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4215 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2455 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7688 YYYY= -435.1807 ZZZZ= -89.1403 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4740 XXZZ= -68.2304 YYZZ= -75.9978 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288331995847D+02 E-N=-9.960119874105D+02 KE= 2.312136704631D+02 Symmetry A1 KE= 7.439064307504D+01 Symmetry A2 KE= 3.974681262376D+01 Symmetry B1 KE= 4.104612228184D+01 Symmetry B2 KE= 7.603009248250D+01 Atom 4 needs constant BL= 2.9535694000 but is 2.8029766745 Input z-matrix variables are not compatible with final structure. 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-0.0866254661, -0.5657224754,0.2193815084|C,0.0903604829,0.3451967722,1.2427625215|C, 1.1815033345,0.284118229,2.0877970113|C,0.9071799652,-1.571359529,3.11 79414771|C,-0.2659752492,-2.0649990013,2.5808814114|C,-0.3609488354,-2 .4212002334,1.2495259742|H,-0.9786575658,-0.5273848537,-0.3773999302|H ,-0.7798711272,0.8728170872,1.5934192928|H,-1.1816197096,-1.8445436718 ,3.1020734038|H,0.4974815657,-2.8476181617,0.7645361038|H,-1.305841831 4,-2.7404049445,0.8512488043|H,0.7785277787,-0.9466682042,-0.290854115 8|H,1.2539248638,0.9687876359,2.9120069669|H,2.1250572967,-0.044287,1. 693074193|H,1.8440110838,-1.9452369575,2.7484644126|H,0.9267405982,-1. 2442324549,4.1406557014||Version=IA32W-G03RevE.01|State=1-A1|HF=-231.6 028025|RMSD=2.387e-009|RMSF=1.399e-005|Thermal=0.|Dipole=0.0524313,-0. 0219627,-0.0255965|PG=C02V [SGV(C2H2),X(C4H8)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 4 minutes 0.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 15:57:11 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:/comp labs/Module 3/chairboat/boat- second QST2.chk Charge = 0 Multiplicity = 1 C,0,-0.0866254661,-0.5657224754,0.2193815084 C,0,0.0903604829,0.3451967722,1.2427625215 C,0,1.1815033345,0.284118229,2.0877970113 C,0,0.9071799652,-1.571359529,3.1179414771 C,0,-0.2659752492,-2.0649990013,2.5808814114 C,0,-0.3609488354,-2.4212002334,1.2495259742 H,0,-0.9786575658,-0.5273848537,-0.3773999302 H,0,-0.7798711272,0.8728170872,1.5934192928 H,0,-1.1816197096,-1.8445436718,3.1020734038 H,0,0.4974815657,-2.8476181617,0.7645361038 H,0,-1.3058418314,-2.7404049445,0.8512488043 H,0,0.7785277787,-0.9466682042,-0.2908541158 H,0,1.2539248638,0.9687876359,2.9120069669 H,0,2.1250572967,-0.044287,1.693074193 H,0,1.8440110838,-1.9452369575,2.7484644126 H,0,0.9267405982,-1.2442324549,4.1406557014 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6392 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8503 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.688 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6809 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4495 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4495 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3885 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6392 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8503 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0685 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3987 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.688 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3885 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3987 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0685 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8503 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6392 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.688 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6809 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4495 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4495 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8503 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6392 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.688 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3885 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0685 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3987 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3885 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3987 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0685 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0012 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4128 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4453 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9663 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7484 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0012 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4453 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.84 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4128 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9663 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1299 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.371 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.371 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4991 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1299 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4991 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7484 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.84 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4453 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9663 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0012 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4128 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4453 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0012 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9663 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4128 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7484 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.84 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1299 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.371 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.371 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4991 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1299 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4991 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7484 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.84 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086625 -0.565722 0.219382 2 6 0 0.090360 0.345197 1.242763 3 6 0 1.181503 0.284118 2.087797 4 6 0 0.907180 -1.571360 3.117941 5 6 0 -0.265975 -2.064999 2.580881 6 6 0 -0.360949 -2.421200 1.249526 7 1 0 -0.978658 -0.527385 -0.377400 8 1 0 -0.779871 0.872817 1.593419 9 1 0 -1.181620 -1.844544 3.102073 10 1 0 0.497482 -2.847618 0.764536 11 1 0 -1.305842 -2.740405 0.851249 12 1 0 0.778528 -0.946668 -0.290854 13 1 0 1.253925 0.968788 2.912007 14 1 0 2.125057 -0.044287 1.693074 15 1 0 1.844011 -1.945237 2.748464 16 1 0 0.926741 -1.244232 4.140656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381451 0.000000 3 C 2.412749 1.381451 0.000000 4 C 3.224997 2.802977 2.139918 0.000000 5 C 2.802977 2.779673 2.802977 1.381451 0.000000 6 C 2.139918 2.802977 3.224997 2.412749 1.381451 7 H 1.073936 2.128174 3.376689 4.106541 3.409340 8 H 2.106648 1.076404 2.106648 3.338309 3.141645 9 H 3.338309 3.141645 3.338309 2.106648 1.076404 10 H 2.417731 3.254000 3.467950 2.708358 2.120016 11 H 2.571962 3.409340 4.106541 3.376689 2.128174 12 H 1.074221 2.120016 2.708358 3.467950 3.254000 13 H 3.376689 2.128174 1.073936 2.571962 3.409340 14 H 2.708358 2.120016 1.074221 2.417731 3.254000 15 H 3.467950 3.254000 2.417731 1.074221 2.120016 16 H 4.106541 3.409340 2.571962 1.073936 2.128174 6 7 8 9 10 6 C 0.000000 7 H 2.571962 0.000000 8 H 3.338309 2.425739 0.000000 9 H 2.106648 3.725968 3.133925 0.000000 10 H 1.074221 2.977665 4.019990 3.047888 0.000000 11 H 1.073936 2.552271 3.725968 2.425739 1.808588 12 H 2.417731 1.808588 3.047888 4.019990 2.192361 13 H 4.106541 4.247723 2.425739 3.725968 4.443961 14 H 3.467950 3.762086 3.047888 4.019990 3.371921 15 H 2.708358 4.443961 4.019990 3.047888 2.561914 16 H 3.376689 4.955526 3.725968 2.425739 3.762086 11 12 13 14 15 11 H 0.000000 12 H 2.977665 0.000000 13 H 4.955526 3.762086 0.000000 14 H 4.443961 2.561914 1.808588 0.000000 15 H 3.762086 3.371921 2.977665 2.192361 0.000000 16 H 4.247723 4.443961 2.552271 2.977665 1.808588 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206374 1.069959 0.178356 2 6 0 0.000000 1.389836 -0.413883 3 6 0 -1.206374 1.069959 0.178356 4 6 0 -1.206374 -1.069959 0.178356 5 6 0 0.000000 -1.389836 -0.413883 6 6 0 1.206374 -1.069959 0.178356 7 1 0 2.123862 1.276135 -0.340342 8 1 0 0.000000 1.566963 -1.475613 9 1 0 0.000000 -1.566963 -1.475613 10 1 0 1.280957 -1.096180 1.249663 11 1 0 2.123862 -1.276135 -0.340342 12 1 0 1.280957 1.096180 1.249663 13 1 0 -2.123862 1.276135 -0.340342 14 1 0 -1.280957 1.096180 1.249663 15 1 0 -1.280957 -1.096180 1.249663 16 1 0 -2.123862 -1.276135 -0.340342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350185 3.7587891 2.3802240 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8331995847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: D:/comp labs/Module 3/chairboat/boat- second QST2.chk Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) 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= 4895732. SCF Done: E(RHF) = -231.602802477 A.U. after 1 cycles Convg = 0.3155D-09 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652374. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652566. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 17 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.29D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03910 -0.94468 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31350 -0.29214 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26437 0.28741 0.30578 Alpha virt. eigenvalues -- 0.31836 0.34069 0.35699 0.37638 0.38688 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43029 0.48103 0.53550 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84105 0.87176 0.96814 Alpha virt. eigenvalues -- 0.96901 0.98633 1.00488 1.01013 1.07039 Alpha virt. eigenvalues -- 1.08305 1.09474 1.12987 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25690 1.25782 1.31744 1.32584 1.32651 Alpha virt. eigenvalues -- 1.36836 1.37294 1.37358 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43863 1.46674 1.47397 1.61231 1.78586 Alpha virt. eigenvalues -- 1.84854 1.86662 1.97390 2.11064 2.63465 Alpha virt. eigenvalues -- 2.69578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342155 0.439224 -0.105818 -0.020017 -0.032994 0.081187 2 C 0.439224 5.281968 0.439224 -0.032994 -0.086017 -0.032994 3 C -0.105818 0.439224 5.342155 0.081187 -0.032994 -0.020017 4 C -0.020017 -0.032994 0.081187 5.342155 0.439224 -0.105818 5 C -0.032994 -0.086017 -0.032994 0.439224 5.281968 0.439224 6 C 0.081187 -0.032994 -0.020017 -0.105818 0.439224 5.342155 7 H 0.392457 -0.044225 0.003247 0.000120 0.000417 -0.009498 8 H -0.043474 0.407754 -0.043474 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043474 0.407754 -0.043474 10 H -0.016282 -0.000075 0.000333 0.000909 -0.054308 0.395185 11 H -0.009498 0.000417 0.000120 0.003247 -0.044225 0.392457 12 H 0.395185 -0.054308 0.000909 0.000333 -0.000075 -0.016282 13 H 0.003247 -0.044225 0.392457 -0.009498 0.000417 0.000120 14 H 0.000909 -0.054308 0.395185 -0.016282 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016282 0.395185 -0.054308 0.000909 16 H 0.000120 0.000417 -0.009498 0.392457 -0.044225 0.003247 7 8 9 10 11 12 1 C 0.392457 -0.043474 0.000474 -0.016282 -0.009498 0.395185 2 C -0.044225 0.407754 -0.000293 -0.000075 0.000417 -0.054308 3 C 0.003247 -0.043474 0.000474 0.000333 0.000120 0.000909 4 C 0.000120 0.000474 -0.043474 0.000909 0.003247 0.000333 5 C 0.000417 -0.000293 0.407754 -0.054308 -0.044225 -0.000075 6 C -0.009498 0.000474 -0.043474 0.395185 0.392457 -0.016282 7 H 0.468336 -0.002370 -0.000007 0.000226 -0.000081 -0.023483 8 H -0.002370 0.469776 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469776 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477428 -0.023483 -0.001575 11 H -0.000081 -0.000007 -0.002370 -0.023483 0.468336 0.000226 12 H -0.023483 0.002374 -0.000006 -0.001575 0.000226 0.477428 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000333 0.000120 2 C -0.044225 -0.054308 -0.000075 0.000417 3 C 0.392457 0.395185 -0.016282 -0.009498 4 C -0.009498 -0.016282 0.395185 0.392457 5 C 0.000417 -0.000075 -0.054308 -0.044225 6 C 0.000120 0.000333 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468336 -0.023483 0.000226 -0.000081 14 H -0.023483 0.477428 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477428 -0.023483 16 H -0.000081 0.000226 -0.023483 0.468336 Mulliken atomic charges: 1 1 C -0.427208 2 C -0.219488 3 C -0.427208 4 C -0.427208 5 C -0.219488 6 C -0.427208 7 H 0.214952 8 H 0.208738 9 H 0.208738 10 H 0.217631 11 H 0.214952 12 H 0.217631 13 H 0.214952 14 H 0.217631 15 H 0.217631 16 H 0.214952 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005375 2 C -0.010750 3 C 0.005375 4 C 0.005375 5 C -0.010750 6 C 0.005375 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.064391 2 C -0.168907 3 C 0.064391 4 C 0.064391 5 C -0.168908 6 C 0.064391 7 H 0.004929 8 H 0.022890 9 H 0.022890 10 H 0.003689 11 H 0.004929 12 H 0.003689 13 H 0.004929 14 H 0.003689 15 H 0.003689 16 H 0.004929 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073009 2 C -0.146017 3 C 0.073009 4 C 0.073009 5 C -0.146017 6 C 0.073009 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7150 YY= -44.8241 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1791 YY= -5.9300 ZZ= 2.7509 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4130 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4215 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2455 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7688 YYYY= -435.1807 ZZZZ= -89.1403 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4740 XXZZ= -68.2304 YYZZ= -75.9978 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288331995847D+02 E-N=-9.960119874155D+02 KE= 2.312136704636D+02 Symmetry A1 KE= 7.439064307065D+01 Symmetry A2 KE= 3.974681262719D+01 Symmetry B1 KE= 4.104612228232D+01 Symmetry B2 KE= 7.603009248339D+01 Exact polarizability: 74.233 0.000 63.746 0.000 0.000 50.335 Approx polarizability: 74.153 0.000 59.560 0.000 0.000 47.596 Full mass-weighted force constant matrix: Low frequencies --- -839.9965 -2.9490 -0.9720 -0.0067 0.0018 0.0076 Low frequencies --- 0.7087 155.2165 381.9951 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1573832 6.2483665 0.3270990 Diagonal vibrational hyperpolarizability: -0.0000040 0.0000938 -0.5144949 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- -839.9965 155.2165 381.9951 Red. masses -- 8.4518 2.2247 5.3933 Frc consts -- 3.5136 0.0316 0.4637 IR Inten -- 1.6242 0.0000 0.0610 Raman Activ -- 27.0069 0.1939 42.0432 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.29 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.29 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.29 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 12 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.08 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.2485 441.9040 459.2633 Red. masses -- 4.5464 2.1416 2.1545 Frc consts -- 0.4185 0.2464 0.2677 IR Inten -- 0.0000 12.2486 0.0033 Raman Activ -- 21.0791 18.1662 1.7814 Depolar (P) -- 0.7500 0.7500 0.1186 Depolar (U) -- 0.8571 0.8571 0.2120 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 0.07 -0.05 7 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.14 14 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 459.7415 494.1783 858.5120 Red. masses -- 1.7178 1.8144 1.4367 Frc consts -- 0.2139 0.2611 0.6239 IR Inten -- 2.7490 0.0411 0.1258 Raman Activ -- 0.6536 8.2019 5.1448 Depolar (P) -- 0.7500 0.1992 0.7300 Depolar (U) -- 0.8571 0.3322 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.03 0.08 0.05 -0.02 -0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.02 -0.03 -0.08 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.02 0.03 -0.08 -0.05 -0.02 0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.02 0.03 0.08 -0.05 -0.02 -0.03 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.31 0.04 0.00 0.23 -0.07 10 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 12 1 0.36 0.09 -0.05 0.32 0.12 -0.04 0.08 0.21 0.00 13 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 14 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 865.3594 872.1491 886.0705 Red. masses -- 1.2605 1.4577 1.0880 Frc consts -- 0.5562 0.6533 0.5033 IR Inten -- 15.8081 71.8190 7.4929 Raman Activ -- 1.1267 6.2518 0.6340 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.03 2 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.03 0.03 -0.03 0.02 -0.02 -0.01 -0.03 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 5 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.03 7 1 0.06 -0.29 0.04 0.01 -0.38 -0.04 -0.07 -0.37 -0.20 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 10 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.18 0.01 11 1 0.06 0.29 0.04 -0.01 -0.38 0.04 -0.07 0.37 -0.20 12 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.18 0.01 13 1 0.06 0.29 -0.04 -0.01 -0.38 -0.04 -0.07 0.37 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.18 -0.01 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.18 -0.01 16 1 0.06 -0.29 -0.04 0.01 -0.38 0.04 -0.07 -0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.2327 1085.2419 1105.8617 Red. masses -- 1.2296 1.0423 1.8288 Frc consts -- 0.6975 0.7232 1.3177 IR Inten -- 0.0000 0.0000 2.6513 Raman Activ -- 0.7780 3.8266 7.1657 Depolar (P) -- 0.7500 0.7500 0.0475 Depolar (U) -- 0.8571 0.8571 0.0907 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 7 1 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 10 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 0.07 0.09 -0.01 11 1 -0.11 0.27 -0.19 0.15 0.25 0.14 -0.20 0.18 -0.23 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.2948 1131.1301 1160.7083 Red. masses -- 1.0766 1.9133 1.2585 Frc consts -- 0.7947 1.4423 0.9990 IR Inten -- 0.2037 26.4593 0.1531 Raman Activ -- 0.0001 0.1129 19.2455 Depolar (P) -- 0.7500 0.7500 0.3207 Depolar (U) -- 0.8571 0.8571 0.4856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.14 0.01 -0.01 -0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.03 0.02 3 6 -0.02 0.01 -0.03 -0.14 0.01 -0.01 0.06 -0.03 0.00 4 6 -0.02 -0.01 -0.03 0.14 0.01 0.01 0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.02 6 6 -0.02 0.01 0.03 -0.14 0.01 0.01 -0.06 0.03 0.00 7 1 -0.17 0.19 -0.15 0.32 -0.05 0.27 -0.20 0.36 -0.10 8 1 0.26 0.00 0.00 0.00 -0.18 -0.07 0.00 -0.13 0.00 9 1 0.26 0.00 0.00 0.00 -0.18 0.07 0.00 0.13 0.00 10 1 0.25 0.25 0.01 0.08 -0.17 -0.01 0.03 -0.24 -0.01 11 1 -0.17 -0.19 -0.15 -0.32 -0.05 -0.27 -0.20 -0.36 -0.10 12 1 0.25 -0.25 0.01 -0.08 -0.17 0.01 0.03 0.24 -0.01 13 1 -0.17 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.36 -0.10 14 1 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.15 0.32 -0.05 -0.27 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.6464 1188.1913 1198.1509 Red. masses -- 1.2209 1.2193 1.2364 Frc consts -- 0.9724 1.0142 1.0458 IR Inten -- 31.5702 0.0000 0.0000 Raman Activ -- 2.9756 5.4399 6.9442 Depolar (P) -- 0.7500 0.1494 0.7500 Depolar (U) -- 0.8571 0.2599 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.06 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.03 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.03 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.06 0.03 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.06 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.06 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.4397 1396.5573 1403.1168 Red. masses -- 1.2708 1.4489 2.0927 Frc consts -- 1.1116 1.6650 2.4274 IR Inten -- 20.3553 3.5408 2.1042 Raman Activ -- 3.2370 7.0426 2.6166 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 7 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.14 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.14 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 11 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 12 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 13 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.6660 1423.6257 1583.0516 Red. masses -- 1.8757 1.3469 1.3349 Frc consts -- 2.2211 1.6083 1.9711 IR Inten -- 0.1062 0.0000 10.4125 Raman Activ -- 9.9357 8.8562 0.0176 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 10 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 11 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 12 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 13 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 14 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 28 29 30 A2 B2 B1 Frequencies -- 1599.7670 1671.4265 1687.0707 Red. masses -- 1.1982 1.2691 1.5069 Frc consts -- 1.8067 2.0889 2.5270 IR Inten -- 0.0000 0.5776 0.0557 Raman Activ -- 9.3199 3.5414 23.4316 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.06 -0.01 0.04 0.07 0.02 0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 11 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 -0.34 -0.09 0.05 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.08 -0.06 0.27 31 32 33 A1 A2 B2 Frequencies -- 1687.1400 1747.5703 3301.8333 Red. masses -- 1.2401 2.8548 1.0718 Frc consts -- 2.0797 5.1369 6.8848 IR Inten -- 8.4677 0.0000 0.6179 Raman Activ -- 10.5325 22.2041 20.9897 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.12 -0.02 0.03 0.02 0.00 0.00 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 0.05 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 -0.02 0.00 0.00 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 0.02 0.00 0.00 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 -0.01 -0.05 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.02 0.00 0.00 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.21 -0.05 0.13 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.10 -0.55 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.10 0.55 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.01 0.00 0.18 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.21 -0.05 -0.13 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.18 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.21 -0.05 0.13 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.18 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.08 -0.01 0.00 0.18 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.21 -0.05 -0.13 34 35 36 A2 A1 B2 Frequencies -- 3302.9909 3307.0237 3308.9650 Red. masses -- 1.0589 1.0817 1.0745 Frc consts -- 6.8066 6.9703 6.9314 IR Inten -- 0.0000 27.4159 30.9015 Raman Activ -- 27.0668 78.2327 1.8308 Depolar (P) -- 0.7500 0.6953 0.7500 Depolar (U) -- 0.8571 0.8203 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.03 3 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.03 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 -0.17 -0.03 0.10 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.39 9 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.39 10 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.35 11 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.17 -0.03 -0.10 12 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 13 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.17 -0.03 0.10 14 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.35 15 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.35 16 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 -0.17 -0.03 -0.10 37 38 39 B1 A1 A2 Frequencies -- 3317.5993 3324.6969 3379.8696 Red. masses -- 1.0557 1.0642 1.1151 Frc consts -- 6.8460 6.9309 7.5050 IR Inten -- 31.0033 1.1548 0.0000 Raman Activ -- 0.2883 361.4103 23.3993 Depolar (P) -- 0.7500 0.0782 0.7500 Depolar (U) -- 0.8571 0.1451 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.00 0.36 0.03 0.00 0.30 11 1 -0.29 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.36 0.02 0.00 0.36 -0.03 0.00 -0.30 13 1 -0.29 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.36 -0.02 0.00 0.36 -0.03 0.00 0.30 15 1 -0.02 0.00 0.36 -0.02 0.00 0.36 0.03 0.00 -0.30 16 1 -0.29 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.9539 3396.9343 3403.7506 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5215 7.5736 7.6034 IR Inten -- 1.5512 12.4920 40.1037 Raman Activ -- 36.0363 92.0447 97.6375 Depolar (P) -- 0.7500 0.7500 0.6060 Depolar (U) -- 0.8571 0.8571 0.7547 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.06 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.06 -0.17 12 1 0.03 0.00 0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.17 14 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.06 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 397.95675 480.13899 758.22327 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21765 0.18039 0.11423 Rotational constants (GHZ): 4.53502 3.75879 2.38022 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.1 (Joules/Mol) 95.30261 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.32 549.61 568.67 635.80 660.78 (Kelvin) 661.46 711.01 1235.21 1245.06 1254.83 1274.86 1411.77 1561.42 1591.09 1610.41 1627.44 1670.00 1672.79 1709.54 1723.87 1753.06 2009.33 2018.77 2039.70 2048.28 2277.66 2301.71 2404.81 2427.32 2427.42 2514.36 4750.60 4752.26 4758.06 4760.86 4773.28 4783.49 4862.87 4868.75 4887.42 4897.23 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123683 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 73.168 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.057 15.599 8.942 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128758D-56 -56.890225 -130.994583 Total V=0 0.926814D+13 12.966993 29.857604 Vib (Bot) 0.646639D-69 -69.189338 -159.314339 Vib (Bot) 1 0.130436D+01 0.115399 0.265715 Vib (Bot) 2 0.472658D+00 -0.325453 -0.749383 Vib (Bot) 3 0.452510D+00 -0.344371 -0.792945 Vib (Bot) 4 0.390603D+00 -0.408265 -0.940064 Vib (Bot) 5 0.370575D+00 -0.431124 -0.992699 Vib (Bot) 6 0.370044D+00 -0.431747 -0.994134 Vib (Bot) 7 0.334293D+00 -0.475873 -1.095737 Vib (V=0) 0.465456D+01 0.667879 1.537848 Vib (V=0) 1 0.189691D+01 0.278047 0.640228 Vib (V=0) 2 0.118804D+01 0.074833 0.172309 Vib (V=0) 3 0.117436D+01 0.069802 0.160726 Vib (V=0) 4 0.113448D+01 0.054799 0.126178 Vib (V=0) 5 0.112236D+01 0.050130 0.115429 Vib (V=0) 6 0.112204D+01 0.050008 0.115147 Vib (V=0) 7 0.110146D+01 0.041968 0.096635 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681265D+05 4.833316 11.129122 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015936 0.000013695 0.000005674 2 6 -0.000032398 -0.000012460 0.000027657 3 6 -0.000016820 0.000013102 0.000004370 4 6 -0.000018641 0.000000789 0.000011206 5 6 -0.000025150 0.000036566 0.000000438 6 6 -0.000017756 0.000001382 0.000012510 7 1 0.000003941 0.000002955 -0.000003011 8 1 0.000021494 -0.000006044 -0.000011840 9 1 0.000020670 -0.000011618 -0.000008745 10 1 0.000014932 -0.000006415 -0.000016565 11 1 0.000002783 -0.000004878 0.000001338 12 1 0.000013823 -0.000013917 -0.000012400 13 1 0.000003120 0.000002405 -0.000004220 14 1 0.000021433 -0.000008818 -0.000001188 15 1 0.000022542 -0.000001315 -0.000005353 16 1 0.000001962 -0.000005428 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036566 RMS 0.000013993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024197 RMS 0.000007036 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07802 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01702 0.03080 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04997 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06622 0.06645 0.06913 0.07537 Eigenvalues --- 0.08520 0.08741 0.10154 0.13076 0.13196 Eigenvalues --- 0.14244 0.16304 0.22102 0.38562 0.38604 Eigenvalues --- 0.38956 0.39093 0.39279 0.39612 0.39768 Eigenvalues --- 0.39803 0.39883 0.40188 0.40267 0.48019 Eigenvalues --- 0.48504 0.577761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14997 0.00162 0.00366 -0.14997 0.00000 R6 R7 R8 R9 R10 1 0.55520 -0.00162 -0.00366 -0.14997 -0.00366 R11 R12 R13 R14 R15 1 -0.00162 0.14997 0.00000 0.00366 0.00162 R16 A1 A2 A3 A4 1 -0.55520 -0.04026 -0.04816 -0.01237 0.00000 A5 A6 A7 A8 A9 1 -0.01820 0.01820 -0.09563 0.04026 0.04816 A10 A11 A12 A13 A14 1 -0.00085 -0.10168 0.01237 -0.09563 -0.10168 A15 A16 A17 A18 A19 1 -0.00085 0.04816 0.04026 0.01237 0.00000 A20 A21 A22 A23 A24 1 0.01820 -0.01820 -0.04816 -0.04026 -0.01237 A25 A26 A27 A28 A29 1 0.09563 0.00085 0.10168 0.09563 0.10168 A30 D1 D2 D3 D4 1 0.00085 0.09736 0.09366 -0.11373 -0.11744 D5 D6 D7 D8 D9 1 0.04826 0.09736 -0.11373 0.04455 0.09366 D10 D11 D12 D13 D14 1 -0.11744 0.00000 0.00482 -0.00581 0.00581 D15 D16 D17 D18 D19 1 0.01063 0.00000 -0.00482 0.00000 -0.01063 D20 D21 D22 D23 D24 1 -0.04826 -0.04455 0.11373 0.11744 -0.09736 D25 D26 D27 D28 D29 1 -0.09366 0.11373 -0.09736 0.11744 -0.09366 D30 D31 D32 D33 D34 1 0.04826 0.04455 0.00000 0.00482 -0.00581 D35 D36 D37 D38 D39 1 0.00581 0.01063 0.00000 -0.00482 0.00000 D40 D41 D42 1 -0.01063 -0.04826 -0.04455 Angle between quadratic step and forces= 59.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006938 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.00000 0.00000 -0.00001 -0.00001 2.61055 R2 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R3 2.02998 0.00002 0.00000 0.00005 0.00005 2.03003 R4 2.61056 0.00000 0.00000 -0.00001 -0.00001 2.61055 R5 2.03411 -0.00002 0.00000 -0.00006 -0.00006 2.03404 R6 4.04386 -0.00001 0.00000 0.00012 0.00012 4.04398 R7 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.02998 0.00002 0.00000 0.00005 0.00005 2.03003 R9 2.61056 0.00000 0.00000 -0.00001 -0.00001 2.61055 R10 2.02998 0.00002 0.00000 0.00005 0.00005 2.03003 R11 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61056 0.00000 0.00000 -0.00001 -0.00001 2.61055 R13 2.03411 -0.00002 0.00000 -0.00006 -0.00006 2.03404 R14 2.02998 0.00002 0.00000 0.00005 0.00005 2.03003 R15 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04386 -0.00001 0.00000 0.00012 0.00012 4.04398 A1 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A2 2.07433 0.00000 0.00000 0.00006 0.00006 2.07439 A3 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A4 2.12373 0.00001 0.00000 0.00006 0.00006 2.12379 A5 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A6 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A7 1.80447 0.00000 0.00000 -0.00005 -0.00005 1.80442 A8 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A9 2.07433 0.00000 0.00000 0.00006 0.00006 2.07439 A10 1.76398 0.00001 0.00000 0.00008 0.00008 1.76406 A11 1.59521 0.00000 0.00000 -0.00008 -0.00008 1.59512 A12 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A13 1.80447 0.00000 0.00000 -0.00005 -0.00005 1.80442 A14 1.59521 0.00000 0.00000 -0.00008 -0.00008 1.59512 A15 1.76398 0.00001 0.00000 0.00008 0.00008 1.76406 A16 2.07433 0.00000 0.00000 0.00006 0.00006 2.07439 A17 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A18 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A19 2.12373 0.00001 0.00000 0.00006 0.00006 2.12379 A20 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A21 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A22 2.07433 0.00000 0.00000 0.00006 0.00006 2.07439 A23 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A24 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A25 1.80447 0.00000 0.00000 -0.00005 -0.00005 1.80442 A26 1.76398 0.00001 0.00000 0.00008 0.00008 1.76406 A27 1.59521 0.00000 0.00000 -0.00008 -0.00008 1.59512 A28 1.80447 0.00000 0.00000 -0.00005 -0.00005 1.80442 A29 1.59521 0.00000 0.00000 -0.00008 -0.00008 1.59512 A30 1.76398 0.00001 0.00000 0.00008 0.00008 1.76406 D1 3.07180 0.00001 0.00000 0.00014 0.00014 3.07194 D2 0.30391 0.00000 0.00000 -0.00012 -0.00012 0.30379 D3 -0.60118 0.00001 0.00000 0.00019 0.00019 -0.60100 D4 2.91411 0.00000 0.00000 -0.00008 -0.00008 2.91404 D5 -1.13007 0.00000 0.00000 -0.00008 -0.00008 -1.13015 D6 -3.07180 -0.00001 0.00000 -0.00014 -0.00014 -3.07194 D7 0.60118 -0.00001 0.00000 -0.00019 -0.00019 0.60100 D8 1.63782 0.00001 0.00000 0.00019 0.00019 1.63801 D9 -0.30391 0.00000 0.00000 0.00012 0.00012 -0.30379 D10 -2.91411 0.00000 0.00000 0.00008 0.00008 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 D13 -2.17068 0.00000 0.00000 -0.00002 -0.00002 -2.17070 D14 2.17068 0.00000 0.00000 0.00002 0.00002 2.17070 D15 -2.01584 0.00000 0.00000 0.00004 0.00004 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09666 0.00000 0.00000 -0.00003 -0.00003 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01584 0.00000 0.00000 -0.00004 -0.00004 2.01580 D20 1.13007 0.00000 0.00000 0.00008 0.00008 1.13015 D21 -1.63782 -0.00001 0.00000 -0.00019 -0.00019 -1.63801 D22 -0.60118 0.00001 0.00000 0.00019 0.00019 -0.60100 D23 2.91411 0.00000 0.00000 -0.00008 -0.00008 2.91404 D24 3.07180 0.00001 0.00000 0.00014 0.00014 3.07194 D25 0.30391 0.00000 0.00000 -0.00012 -0.00012 0.30379 D26 0.60118 -0.00001 0.00000 -0.00019 -0.00019 0.60100 D27 -3.07180 -0.00001 0.00000 -0.00014 -0.00014 -3.07194 D28 -2.91411 0.00000 0.00000 0.00008 0.00008 -2.91404 D29 -0.30391 0.00000 0.00000 0.00012 0.00012 -0.30379 D30 1.13007 0.00000 0.00000 0.00008 0.00008 1.13015 D31 -1.63782 -0.00001 0.00000 -0.00019 -0.00019 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09666 0.00000 0.00000 -0.00003 -0.00003 -2.09669 D34 2.17068 0.00000 0.00000 0.00002 0.00002 2.17070 D35 -2.17068 0.00000 0.00000 -0.00002 -0.00002 -2.17070 D36 2.01584 0.00000 0.00000 -0.00004 -0.00004 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01584 0.00000 0.00000 0.00004 0.00004 -2.01580 D41 -1.13007 0.00000 0.00000 -0.00008 -0.00008 -1.13015 D42 1.63782 0.00001 0.00000 0.00019 0.00019 1.63801 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-1.302900D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1399 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6392 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8503 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.688 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6809 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4495 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4495 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3885 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6392 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8503 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0685 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3987 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.688 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3885 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3987 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0685 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8503 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6392 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.688 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6809 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4495 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4495 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8503 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6392 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.688 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3885 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0685 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3987 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3885 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3987 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0685 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0012 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4128 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4453 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9663 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7484 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0012 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4453 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.84 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4128 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9663 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1299 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.371 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.371 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4991 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1299 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4991 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7484 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.84 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4453 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9663 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0012 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4128 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4453 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0012 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9663 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4128 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7484 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.84 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1299 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.371 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.371 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4991 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1299 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4991 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7484 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 15:57:34 2011.