Entering Link 1 = C:\G03W\l1.exe PID= 2120. 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 12-Dec-2010 ****************************************** %chk=boat_modified_opt.chk %mem=6MW %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 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 3 A6 4 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 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 15 D13 0 Variables: B1 1.33351 B2 1.50425 B3 1.54807 B4 1.50424 B5 1.33351 B6 1.08685 B7 1.09187 B8 1.09187 B9 1.08852 B10 1.08685 B11 1.08852 B12 1.09971 B13 1.09796 B14 2.21942 B15 3.10301 A1 125.28493 A2 100. A3 100. A4 125.28578 A5 121.87545 A6 115.72372 A7 115.72216 A8 121.64891 A9 121.87545 A10 121.64884 A11 112.91627 A12 113.03533 A13 112.4312 A14 150.70413 D1 -118.60571 D2 0. D3 118.60456 D4 179.57795 D5 60.60942 D6 -60.6144 D7 0.71614 D8 -179.58442 D9 -0.72019 D10 122.89915 D11 1.70457 D12 -93.441 D13 -3.20808 ---------------------- QST2 Opt+Freq Modified ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 6 A7 1 D6 0 H 6 B9 5 A8 1 D7 0 H 6 B10 5 A9 1 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 5 A13 6 D12 0 H 4 B15 5 A14 6 D13 0 Variables: B1 1.50424 B2 1.33351 B3 3.40101 B4 2.33838 B5 1.50425 B6 1.09971 B7 1.09187 B8 1.09187 B9 1.09796 B10 1.09971 B11 1.09796 B12 1.08685 B13 1.08852 B14 1.08852 B15 1.08685 A1 125.28578 A2 60.19837 A3 60.69018 A4 40.69018 A5 112.91818 A6 115.72216 A7 115.72372 A8 113.03533 A9 112.91627 A10 113.03148 A11 121.87545 A12 121.64891 A13 121.64884 A14 121.87545 D1 99.71072 D2 118.60456 D3 -180. D4 -122.89773 D5 -60.6144 D6 60.60942 D7 120.31028 D8 -118.49514 D9 -1.70292 D10 -179.58442 D11 0.71614 D12 -0.72019 D13 179.57795 Iteration 1 RMS(Cart)= 0.09360627 RMS(Int)= 0.24291654 Iteration 2 RMS(Cart)= 0.05382657 RMS(Int)= 0.18008486 Iteration 3 RMS(Cart)= 0.05563181 RMS(Int)= 0.12697223 Iteration 4 RMS(Cart)= 0.06149010 RMS(Int)= 0.08232417 Iteration 5 RMS(Cart)= 0.05330500 RMS(Int)= 0.04489961 Iteration 6 RMS(Cart)= 0.04585531 RMS(Int)= 0.01937245 Iteration 7 RMS(Cart)= 0.01002348 RMS(Int)= 0.01788242 Iteration 8 RMS(Cart)= 0.00007484 RMS(Int)= 0.01788232 Iteration 9 RMS(Cart)= 0.00000053 RMS(Int)= 0.01788232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0869 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4563 1.5481 3.3645 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0869 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4189 1.5042 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 1.0869 estimate D2E/DX2 ! ! R12 R(5,6) 1.4189 1.3335 1.5042 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 1.0869 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.4563 3.3645 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8798 121.8755 112.9182 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3267 121.6488 113.0315 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.072 116.4751 106.6595 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2381 125.2849 125.2858 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3783 118.9868 115.7222 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3794 115.7237 118.9876 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.6804 100.0 60.9758 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8775 112.9163 121.8754 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3292 113.0353 121.6489 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7859 111.4161 98.0464 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.0766 112.9195 112.0215 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0712 106.6582 116.475 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.6796 100.0 60.9751 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.0782 112.9186 112.0255 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7842 111.4176 98.0415 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3267 113.0315 121.6488 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8798 112.9182 121.8755 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.072 106.6595 116.4751 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2381 125.2858 125.2849 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3783 115.7222 118.9868 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3794 118.9876 115.7237 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3292 121.6489 113.0353 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8775 121.8754 112.9163 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0712 116.475 106.6582 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.6796 60.9751 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7842 98.0415 111.4176 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.0782 112.0255 112.9186 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.6804 60.9758 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.0766 112.0215 112.9195 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7859 98.0464 111.4161 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -150.971 179.5779 -122.8977 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.7948 0.3863 57.8833 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.6893 -0.7202 -1.7029 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.0765 -179.9118 179.0781 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.4735 -118.6057 -98.5903 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 150.9685 122.8991 -179.5844 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.6882 1.7046 0.7161 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.7607 60.6094 80.6053 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.7973 -57.8857 -0.3888 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.0776 -179.0803 179.9117 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.0006 0.0 -0.0006 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 117.9718 120.3892 115.0138 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6878 -119.5985 -122.1093 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6843 119.5957 122.1051 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.3433 -120.0151 -122.8804 estimate D2E/DX2 ! ! D16 D(13,3,4,16) -0.0029 -0.0028 -0.0035 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -117.976 -120.3942 -115.017 estimate D2E/DX2 ! ! D18 D(14,3,4,15) -0.0036 -0.0049 -0.0025 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.3369 120.0073 122.8744 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.4736 118.6046 98.5909 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.7606 -60.6144 -80.6008 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.6893 -1.7029 -0.7202 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.0765 179.0781 -179.9118 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -150.971 -122.8977 179.5779 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.7948 57.8833 0.3863 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.6882 0.7161 1.7046 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 150.9685 -179.5844 122.8991 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.0776 179.9117 -179.0803 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.7973 -0.3888 -57.8857 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.4736 98.5909 118.6046 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.7606 -80.6008 -60.6144 estimate D2E/DX2 ! ! D32 D(2,1,6,5) -0.0006 -0.0006 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -117.976 -115.017 -120.3942 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.6843 122.1051 119.5957 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6878 -122.1093 -119.5985 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.3369 122.8744 120.0073 estimate D2E/DX2 ! ! D37 D(7,1,6,11) -0.0029 -0.0035 -0.0028 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 117.9718 115.0138 120.3892 estimate D2E/DX2 ! ! D39 D(12,1,6,10) -0.0036 -0.0025 -0.0049 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.3433 -122.8804 -120.0151 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.4735 -98.5903 -118.6057 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.7607 80.6053 60.6094 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 -0.063268 -0.466000 0.088499 2 6 0 0.057994 -0.000937 1.423493 3 6 0 1.264977 0.425816 2.035289 4 6 0 0.944177 -1.697886 3.227038 5 6 0 -0.202783 -1.727286 2.392283 6 6 0 -0.384086 -2.589693 1.280256 7 1 0 -0.995139 -0.336435 -0.468360 8 1 0 -0.848036 0.018995 2.032507 9 1 0 -1.005198 -1.021561 2.616488 10 1 0 0.392653 -3.319254 1.036151 11 1 0 -1.384020 -2.910569 0.976232 12 1 0 0.820833 -0.485000 -0.554285 13 1 0 1.256119 1.175173 2.831308 14 1 0 2.188438 0.433222 1.450197 15 1 0 1.760265 -2.401035 3.040629 16 1 0 0.867324 -1.398998 4.275858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418872 0.000000 3 C 2.519834 1.418880 0.000000 4 C 3.518937 2.630157 2.456275 0.000000 5 C 2.630157 1.996706 2.630135 1.418872 0.000000 6 C 2.456275 2.630135 3.518917 2.519834 1.418880 7 H 1.093281 2.191063 3.457949 4.389814 3.278044 8 H 2.151801 1.091872 2.151821 2.754380 1.896124 9 H 2.754380 1.896124 2.754340 2.151801 1.091872 10 H 3.040883 3.357567 3.973006 2.780827 2.174396 11 H 2.916912 3.278018 4.389789 3.457923 2.191045 12 H 1.093237 2.174361 2.780781 3.972997 3.357577 13 H 3.457923 2.191045 1.093279 2.916912 3.278018 14 H 2.780827 2.174396 1.093237 3.040883 3.357567 15 H 3.972997 3.357577 3.040905 1.093237 2.174361 16 H 4.389814 3.278044 2.916885 1.093281 2.191063 6 7 8 9 10 6 C 0.000000 7 H 2.916885 0.000000 8 H 2.754340 2.530278 0.000000 9 H 2.151821 3.160030 1.203533 0.000000 10 H 1.093237 3.617559 3.698100 3.119430 0.000000 11 H 1.093279 2.977288 3.159959 2.530276 1.824055 12 H 3.040905 1.824065 3.119396 3.698120 3.278082 13 H 4.389789 4.270940 2.530276 3.159959 4.916099 14 H 3.973006 3.795840 3.119430 3.698100 4.180592 15 H 2.780781 4.916079 3.698120 3.119396 2.594498 16 H 3.457949 5.206287 3.160030 2.530278 3.795840 11 12 13 14 15 11 H 0.000000 12 H 3.617629 0.000000 13 H 5.206239 3.795772 0.000000 14 H 4.916099 2.594498 1.824055 0.000000 15 H 3.795772 4.180566 3.617629 3.278082 0.000000 16 H 4.270940 4.916079 2.977288 3.617559 1.824065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491674 1.689374 0.194315 2 6 0 -0.491674 0.868887 -0.416442 3 6 0 -1.701372 0.448362 0.194305 4 6 0 -0.491674 -1.689374 0.194315 5 6 0 0.491674 -0.868887 -0.416442 6 6 0 1.701372 -0.448362 0.194305 7 1 0 1.125408 2.347299 -0.406335 8 1 0 -0.296342 0.523741 -1.433745 9 1 0 0.296342 -0.523741 -1.433745 10 1 0 1.936253 -0.787568 1.206697 11 1 0 2.591668 -0.243903 -0.406386 12 1 0 0.321766 2.065369 1.206701 13 1 0 -2.591668 0.243903 -0.406386 14 1 0 -1.936253 0.787568 1.206697 15 1 0 -0.321766 -2.065369 1.206701 16 1 0 -1.125408 -2.347299 -0.406335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2823350 3.7865703 2.3163784 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 226.4654625878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.414682620 A.U. after 11 cycles Convg = 0.4285D-08 -V/T = 2.0026 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17905 -11.17803 -11.17690 -11.17652 -11.17601 Alpha occ. eigenvalues -- -11.17574 -1.10854 -1.01520 -0.92280 -0.87826 Alpha occ. eigenvalues -- -0.82536 -0.70971 -0.66421 -0.60745 -0.60204 Alpha occ. eigenvalues -- -0.56706 -0.53999 -0.53476 -0.51168 -0.48759 Alpha occ. eigenvalues -- -0.44057 -0.26325 -0.25379 Alpha virt. eigenvalues -- 0.09383 0.11092 0.23669 0.29293 0.30367 Alpha virt. eigenvalues -- 0.31651 0.34690 0.34779 0.35829 0.35951 Alpha virt. eigenvalues -- 0.36744 0.39198 0.49043 0.50457 0.54143 Alpha virt. eigenvalues -- 0.58125 0.62192 0.83046 0.86462 0.94831 Alpha virt. eigenvalues -- 0.97383 0.97811 1.02934 1.04012 1.04053 Alpha virt. eigenvalues -- 1.04530 1.04757 1.10761 1.14797 1.21608 Alpha virt. eigenvalues -- 1.24730 1.24816 1.25171 1.30218 1.30916 Alpha virt. eigenvalues -- 1.34839 1.34972 1.35669 1.35678 1.36931 Alpha virt. eigenvalues -- 1.43303 1.45600 1.59663 1.61467 1.76032 Alpha virt. eigenvalues -- 1.76560 1.76794 2.05919 2.11107 2.31726 Alpha virt. eigenvalues -- 2.94975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257707 0.466051 -0.071098 -0.003837 -0.054580 0.034730 2 C 0.466051 5.855425 0.466055 -0.054580 -0.509326 -0.054584 3 C -0.071098 0.466055 5.257713 0.034730 -0.054584 -0.003838 4 C -0.003837 -0.054580 0.034730 5.257707 0.466051 -0.071098 5 C -0.054580 -0.509326 -0.054584 0.466051 5.855425 0.466055 6 C 0.034730 -0.054584 -0.003838 -0.071098 0.466055 5.257713 7 H 0.389070 -0.047357 0.001845 -0.000017 0.000636 -0.001276 8 H -0.045233 0.424454 -0.045231 0.002278 -0.053923 0.002277 9 H 0.002278 -0.053923 0.002277 -0.045233 0.424454 -0.045231 10 H -0.000568 0.001055 0.000114 0.000241 -0.052126 0.392774 11 H -0.001276 0.000636 -0.000017 0.001846 -0.047360 0.389070 12 H 0.392775 -0.052131 0.000241 0.000114 0.001055 -0.000568 13 H 0.001846 -0.047360 0.389070 -0.001276 0.000636 -0.000017 14 H 0.000241 -0.052126 0.392774 -0.000568 0.001055 0.000114 15 H 0.000114 0.001055 -0.000568 0.392775 -0.052131 0.000241 16 H -0.000017 0.000636 -0.001276 0.389070 -0.047357 0.001845 7 8 9 10 11 12 1 C 0.389070 -0.045233 0.002278 -0.000568 -0.001276 0.392775 2 C -0.047357 0.424454 -0.053923 0.001055 0.000636 -0.052131 3 C 0.001845 -0.045231 0.002277 0.000114 -0.000017 0.000241 4 C -0.000017 0.002278 -0.045233 0.000241 0.001846 0.000114 5 C 0.000636 -0.053923 0.424454 -0.052126 -0.047360 0.001055 6 C -0.001276 0.002277 -0.045231 0.392774 0.389070 -0.000568 7 H 0.470716 -0.001333 0.000146 0.000008 -0.000104 -0.026050 8 H -0.001333 0.505288 -0.030965 -0.000107 0.000146 0.002071 9 H 0.000146 -0.030965 0.505288 0.002071 -0.001333 -0.000107 10 H 0.000008 -0.000107 0.002071 0.474455 -0.026051 -0.000151 11 H -0.000104 0.000146 -0.001333 -0.026051 0.470723 0.000008 12 H -0.026050 0.002071 -0.000107 -0.000151 0.000008 0.474460 13 H -0.000048 -0.001333 0.000146 0.000001 0.000000 0.000009 14 H 0.000009 0.002071 -0.000107 -0.000015 0.000001 0.001595 15 H 0.000001 -0.000107 0.002071 0.001595 0.000009 -0.000015 16 H 0.000000 0.000146 -0.001333 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001846 0.000241 0.000114 -0.000017 2 C -0.047360 -0.052126 0.001055 0.000636 3 C 0.389070 0.392774 -0.000568 -0.001276 4 C -0.001276 -0.000568 0.392775 0.389070 5 C 0.000636 0.001055 -0.052131 -0.047357 6 C -0.000017 0.000114 0.000241 0.001845 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001333 0.002071 -0.000107 0.000146 9 H 0.000146 -0.000107 0.002071 -0.001333 10 H 0.000001 -0.000015 0.001595 0.000009 11 H 0.000000 0.000001 0.000009 -0.000048 12 H 0.000009 0.001595 -0.000015 0.000001 13 H 0.470723 -0.026051 0.000008 -0.000104 14 H -0.026051 0.474455 -0.000151 0.000008 15 H 0.000008 -0.000151 0.474460 -0.026050 16 H -0.000104 0.000008 -0.026050 0.470716 Mulliken atomic charges: 1 1 C -0.368202 2 C -0.343981 3 C -0.368208 4 C -0.368202 5 C -0.343981 6 C -0.368208 7 H 0.213754 8 H 0.239500 9 H 0.239500 10 H 0.206694 11 H 0.213751 12 H 0.206692 13 H 0.213751 14 H 0.206694 15 H 0.206692 16 H 0.213754 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052244 2 C -0.104481 3 C 0.052237 4 C 0.052244 5 C -0.104481 6 C 0.052237 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): = 605.1770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3801 Tot= 0.3801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4285 YY= -41.3962 ZZ= -36.9847 XY= 2.4704 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5079 YY= -2.4597 ZZ= 1.9518 XY= 2.4704 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2371 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9855 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.2708 XYZ= -4.3757 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.5523 YYYY= -382.0484 ZZZZ= -91.5226 XXXY= 5.7348 XXXZ= 0.0000 YYYX= 33.8011 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -129.3890 XXZZ= -73.6063 YYZZ= -75.9292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.9322 N-N= 2.264654625878D+02 E-N=-9.905901853555D+02 KE= 2.308188988992D+02 Symmetry A KE= 1.135854113735D+02 Symmetry B KE= 1.172334875257D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011484620 0.027316275 0.029996048 2 6 0.038912717 0.135129644 -0.088454813 3 6 -0.029526057 -0.000213649 -0.030103733 4 6 -0.032280616 -0.018483238 -0.019853716 5 6 -0.004142467 -0.149898204 0.071497152 6 6 0.008721038 0.009050518 0.040250466 7 1 0.005746631 -0.013915742 0.015623934 8 1 0.024030280 0.060605217 -0.044157616 9 1 0.003925428 -0.072479320 0.030523448 10 1 -0.004756533 0.014382182 0.001359755 11 1 0.010671860 0.018699657 -0.002682842 12 1 -0.007672100 -0.004908240 0.012178798 13 1 -0.004978046 -0.021118088 -0.000094065 14 1 -0.011500605 -0.007477012 0.006568948 15 1 -0.008582966 0.011812531 -0.004251104 16 1 -0.000053185 0.011497468 -0.018400661 ------------------------------------------------------------------- Cartesian Forces: Max 0.149898204 RMS 0.040186472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101445375 RMS 0.036820910 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 --- 0.05060 0.01779 0.01839 0.01839 0.03199 Eigenvalues --- 0.03253 0.03709 0.03854 0.04983 0.04983 Eigenvalues --- 0.05023 0.00732 0.05110 0.06021 0.07401 Eigenvalues --- 0.07568 0.07667 0.08141 0.08359 0.08823 Eigenvalues --- 0.08823 0.10054 0.10185 0.12551 0.15994 Eigenvalues --- 0.15999 0.17459 0.21946 0.34434 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34597 0.34597 0.38201 0.40612 Eigenvalues --- 0.41930 0.426301000.000001000.000001000.00000 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 0.05452 0.00408 0.00300 -0.05452 0.00000 R6 R7 R8 R9 R10 1 0.57851 -0.00408 -0.00300 -0.05452 -0.00300 R11 R12 R13 R14 R15 1 -0.00408 0.05452 0.00000 0.00300 0.00408 R16 A1 A2 A3 A4 1 -0.57851 -0.02570 -0.02438 -0.02785 0.00000 A5 A6 A7 A8 A9 1 -0.00953 0.00953 -0.11266 0.02570 0.02437 A10 A11 A12 A13 A14 1 -0.03994 0.00018 0.02786 -0.11266 0.00020 A15 A16 A17 A18 A19 1 -0.03996 0.02438 0.02570 0.02785 0.00000 A20 A21 A22 A23 A24 1 0.00953 -0.00953 -0.02437 -0.02570 -0.02786 A25 A26 A27 A28 A29 1 0.11266 0.03996 -0.00020 0.11266 -0.00018 A30 D1 D2 D3 D4 1 0.03994 0.16847 0.16839 -0.00430 -0.00438 D5 D6 D7 D8 D9 1 0.05535 0.16844 -0.00432 0.05529 0.16839 D10 D11 D12 D13 D14 1 -0.00437 0.00000 -0.01560 -0.00718 0.00717 D15 D16 D17 D18 D19 1 -0.00842 0.00000 0.01560 0.00001 0.00843 D20 D21 D22 D23 D24 1 -0.05534 -0.05526 0.00430 0.00438 -0.16847 D25 D26 D27 D28 D29 1 -0.16839 0.00432 -0.16844 0.00437 -0.16839 D30 D31 D32 D33 D34 1 0.05534 0.05526 0.00000 -0.01560 -0.00717 D35 D36 D37 D38 D39 1 0.00718 -0.00843 0.00000 0.01560 -0.00001 D40 D41 D42 1 0.00842 -0.05535 -0.05529 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05452 0.05452 0.00000 0.05060 2 R2 0.00408 0.00408 0.00000 0.01779 3 R3 0.00300 0.00300 0.03472 0.01839 4 R4 -0.05452 -0.05452 0.00000 0.01839 5 R5 0.00000 0.00000 0.07037 0.03199 6 R6 0.57851 0.57851 0.00000 0.03253 7 R7 -0.00408 -0.00408 -0.00001 0.03709 8 R8 -0.00300 -0.00300 0.07173 0.03854 9 R9 -0.05452 -0.05452 0.00000 0.04983 10 R10 -0.00300 -0.00300 0.00830 0.04983 11 R11 -0.00408 -0.00408 -0.00001 0.05023 12 R12 0.05452 0.05452 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05110 14 R14 0.00300 0.00300 0.00000 0.06021 15 R15 0.00408 0.00408 0.00000 0.07401 16 R16 -0.57851 -0.57851 -0.00415 0.07568 17 A1 -0.02570 -0.02570 0.00000 0.07667 18 A2 -0.02438 -0.02438 0.00000 0.08141 19 A3 -0.02785 -0.02785 -0.00667 0.08359 20 A4 0.00000 0.00000 0.00000 0.08823 21 A5 -0.00953 -0.00953 -0.00001 0.08823 22 A6 0.00953 0.00953 0.00000 0.10054 23 A7 -0.11266 -0.11266 -0.08492 0.10185 24 A8 0.02570 0.02570 0.00000 0.12551 25 A9 0.02437 0.02437 0.00000 0.15994 26 A10 -0.03994 -0.03994 0.00000 0.15999 27 A11 0.00018 0.00018 0.00000 0.17459 28 A12 0.02786 0.02786 0.06567 0.21946 29 A13 -0.11266 -0.11266 0.00000 0.34434 30 A14 0.00020 0.00020 -0.01026 0.34436 31 A15 -0.03996 -0.03996 0.00000 0.34436 32 A16 0.02438 0.02438 -0.01026 0.34436 33 A17 0.02570 0.02570 0.00000 0.34440 34 A18 0.02785 0.02785 -0.00939 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00953 0.00953 -0.00939 0.34441 37 A21 -0.00953 -0.00953 -0.00043 0.34597 38 A22 -0.02437 -0.02437 -0.03073 0.34597 39 A23 -0.02570 -0.02570 0.00000 0.38201 40 A24 -0.02786 -0.02786 -0.00002 0.40612 41 A25 0.11266 0.11266 0.00000 0.41930 42 A26 0.03996 0.03996 -0.07441 0.42630 43 A27 -0.00020 -0.00020 0.000001000.00000 44 A28 0.11266 0.11266 0.000001000.00000 45 A29 -0.00018 -0.00018 0.000001000.00000 46 A30 0.03994 0.03994 0.000001000.00000 47 D1 0.16847 0.16847 0.000001000.00000 48 D2 0.16839 0.16839 0.000001000.00000 49 D3 -0.00430 -0.00430 0.000001000.00000 50 D4 -0.00438 -0.00438 0.000001000.00000 51 D5 0.05535 0.05535 0.000001000.00000 52 D6 0.16844 0.16844 0.000001000.00000 53 D7 -0.00432 -0.00432 0.000001000.00000 54 D8 0.05529 0.05529 0.000001000.00000 55 D9 0.16839 0.16839 0.000001000.00000 56 D10 -0.00437 -0.00437 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01560 -0.01560 0.000001000.00000 59 D13 -0.00718 -0.00718 0.000001000.00000 60 D14 0.00717 0.00717 0.000001000.00000 61 D15 -0.00842 -0.00842 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01560 0.01560 0.000001000.00000 64 D18 0.00001 0.00001 0.000001000.00000 65 D19 0.00843 0.00843 0.000001000.00000 66 D20 -0.05534 -0.05534 0.000001000.00000 67 D21 -0.05526 -0.05526 0.000001000.00000 68 D22 0.00430 0.00430 0.000001000.00000 69 D23 0.00438 0.00438 0.000001000.00000 70 D24 -0.16847 -0.16847 0.000001000.00000 71 D25 -0.16839 -0.16839 0.000001000.00000 72 D26 0.00432 0.00432 0.000001000.00000 73 D27 -0.16844 -0.16844 0.000001000.00000 74 D28 0.00437 0.00437 0.000001000.00000 75 D29 -0.16839 -0.16839 0.000001000.00000 76 D30 0.05534 0.05534 0.000001000.00000 77 D31 0.05526 0.05526 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01560 -0.01560 0.000001000.00000 80 D34 -0.00717 -0.00717 0.000001000.00000 81 D35 0.00718 0.00718 0.000001000.00000 82 D36 -0.00843 -0.00843 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01560 0.01560 0.000001000.00000 85 D39 -0.00001 -0.00001 0.000001000.00000 86 D40 0.00842 0.00842 0.000001000.00000 87 D41 -0.05535 -0.05535 0.000001000.00000 88 D42 -0.05529 -0.05529 0.000001000.00000 RFO step: Lambda0=5.060219475D-02 Lambda=-1.27607604D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.05345309 RMS(Int)= 0.00130594 Iteration 2 RMS(Cart)= 0.00168143 RMS(Int)= 0.00027023 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00027022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68128 -0.07441 0.00000 -0.02404 -0.02404 2.65724 R2 2.06600 -0.01451 0.00000 -0.00567 -0.00567 2.06033 R3 2.06592 -0.01328 0.00000 -0.00521 -0.00521 2.06071 R4 2.68129 -0.07441 0.00000 -0.02630 -0.02631 2.65499 R5 2.06334 -0.04346 0.00000 -0.01720 -0.01720 2.04614 R6 4.64169 0.10145 0.00000 0.12640 0.11441 4.75610 R7 2.06600 -0.01450 0.00000 -0.00584 -0.00859 2.05741 R8 2.06592 -0.01328 0.00000 -0.00533 -0.00782 2.05809 R9 2.68128 -0.07441 0.00000 -0.02630 -0.02404 2.65724 R10 2.06592 -0.01328 0.00000 -0.00533 -0.00521 2.06071 R11 2.06600 -0.01451 0.00000 -0.00584 -0.00567 2.06033 R12 2.68129 -0.07441 0.00000 -0.02404 -0.02631 2.65499 R13 2.06334 -0.04346 0.00000 -0.01720 -0.01720 2.04614 R14 2.06592 -0.01328 0.00000 -0.00521 -0.00782 2.05809 R15 2.06600 -0.01450 0.00000 -0.00567 -0.00859 2.05741 R16 4.64169 0.10145 0.00000 0.10241 0.11441 4.75610 A1 2.10975 -0.00614 0.00000 -0.00509 -0.00558 2.10417 A2 2.08264 -0.00969 0.00000 -0.00707 -0.00642 2.07622 A3 1.97348 0.01241 0.00000 0.00612 0.00597 1.97945 A4 2.18582 0.06046 0.00000 0.02760 0.02770 2.21352 A5 2.04864 -0.03036 0.00000 -0.01413 -0.01429 2.03435 A6 2.04866 -0.03036 0.00000 -0.01373 -0.01390 2.03476 A7 1.40814 0.04606 0.00000 0.03684 0.03667 1.44481 A8 2.10971 -0.00614 0.00000 -0.00402 -0.00379 2.10592 A9 2.08269 -0.00969 0.00000 -0.00606 -0.00413 2.07856 A10 1.81141 0.01335 0.00000 0.00952 0.00585 1.81725 A11 1.95611 -0.05528 0.00000 -0.04223 -0.04825 1.90786 A12 1.97347 0.01242 0.00000 0.00728 0.01007 1.98353 A13 1.40812 0.04605 0.00000 0.03684 0.04067 1.44880 A14 1.95613 -0.05528 0.00000 -0.04223 -0.04188 1.91425 A15 1.81138 0.01335 0.00000 0.00952 0.01153 1.82290 A16 2.08264 -0.00969 0.00000 -0.00606 -0.00642 2.07622 A17 2.10975 -0.00614 0.00000 -0.00403 -0.00558 2.10417 A18 1.97348 0.01241 0.00000 0.00728 0.00597 1.97945 A19 2.18582 0.06046 0.00000 0.02760 0.02770 2.21352 A20 2.04864 -0.03036 0.00000 -0.01373 -0.01429 2.03435 A21 2.04866 -0.03036 0.00000 -0.01413 -0.01390 2.03476 A22 2.08269 -0.00969 0.00000 -0.00708 -0.00413 2.07856 A23 2.10971 -0.00614 0.00000 -0.00509 -0.00379 2.10592 A24 1.97347 0.01242 0.00000 0.00612 0.01007 1.98353 A25 1.40812 0.04605 0.00000 0.04151 0.04067 1.44880 A26 1.81138 0.01335 0.00000 0.01117 0.01153 1.82290 A27 1.95613 -0.05528 0.00000 -0.04224 -0.04188 1.91425 A28 1.40814 0.04606 0.00000 0.04151 0.03667 1.44481 A29 1.95611 -0.05528 0.00000 -0.04224 -0.04825 1.90786 A30 1.81141 0.01335 0.00000 0.01117 0.00585 1.81725 D1 -2.63494 -0.02903 0.00000 -0.03216 -0.03241 -2.66735 D2 0.52002 -0.00475 0.00000 -0.00818 -0.00830 0.51172 D3 -0.02948 -0.03259 0.00000 -0.04312 -0.04315 -0.07263 D4 3.12547 -0.00831 0.00000 -0.01914 -0.01904 3.10643 D5 -1.89322 0.07154 0.00000 0.07176 0.07206 -1.82116 D6 2.63490 0.02903 0.00000 0.03915 0.04394 2.67884 D7 0.02946 0.03259 0.00000 0.04294 0.03643 0.06589 D8 1.23501 0.04726 0.00000 0.04778 0.04794 1.28295 D9 -0.52006 0.00475 0.00000 0.01517 0.01983 -0.50024 D10 -3.12549 0.00831 0.00000 0.01896 0.01231 -3.11318 D11 -0.00001 0.00000 0.00000 0.00000 0.00013 0.00012 D12 2.05900 0.00504 0.00000 0.00591 0.00599 2.06498 D13 -2.08895 -0.00171 0.00000 -0.00234 -0.00232 -2.09126 D14 2.08888 0.00171 0.00000 0.00234 0.00352 2.09241 D15 -2.13529 0.00675 0.00000 0.00826 0.00938 -2.12591 D16 -0.00005 0.00000 0.00000 0.00000 0.00108 0.00103 D17 -2.05907 -0.00504 0.00000 -0.00591 -0.00651 -2.06558 D18 -0.00006 0.00000 0.00000 0.00000 -0.00065 -0.00071 D19 2.13518 -0.00675 0.00000 -0.00825 -0.00895 2.12623 D20 1.89322 -0.07154 0.00000 -0.07175 -0.06944 1.82378 D21 -1.23501 -0.04726 0.00000 -0.04777 -0.04533 -1.28034 D22 -0.02948 -0.03259 0.00000 -0.04294 -0.04315 -0.07263 D23 3.12547 -0.00831 0.00000 -0.01896 -0.01904 3.10643 D24 -2.63494 -0.02903 0.00000 -0.03915 -0.03241 -2.66735 D25 0.52002 -0.00475 0.00000 -0.01517 -0.00830 0.51172 D26 0.02946 0.03259 0.00000 0.04312 0.03643 0.06589 D27 2.63490 0.02903 0.00000 0.03216 0.04394 2.67884 D28 -3.12549 0.00831 0.00000 0.01914 0.01231 -3.11318 D29 -0.52006 0.00475 0.00000 0.00819 0.01983 -0.50024 D30 1.89322 -0.07154 0.00000 -0.06946 -0.06944 1.82378 D31 -1.23501 -0.04726 0.00000 -0.04548 -0.04533 -1.28034 D32 -0.00001 0.00000 0.00000 0.00000 0.00013 0.00012 D33 -2.05907 -0.00504 0.00000 -0.00656 -0.00651 -2.06558 D34 2.08888 0.00171 0.00000 0.00204 0.00352 2.09241 D35 -2.08895 -0.00171 0.00000 -0.00204 -0.00232 -2.09126 D36 2.13518 -0.00675 0.00000 -0.00860 -0.00895 2.12623 D37 -0.00005 0.00000 0.00000 0.00000 0.00108 0.00103 D38 2.05900 0.00504 0.00000 0.00656 0.00599 2.06498 D39 -0.00006 0.00000 0.00000 0.00000 -0.00065 -0.00071 D40 -2.13529 0.00675 0.00000 0.00861 0.00938 -2.12591 D41 -1.89322 0.07154 0.00000 0.06946 0.07206 -1.82116 D42 1.23501 0.04726 0.00000 0.04548 0.04794 1.28295 Item Value Threshold Converged? Maximum Force 0.101445 0.000450 NO RMS Force 0.036821 0.000300 NO Maximum Displacement 0.251189 0.001800 NO RMS Displacement 0.053746 0.001200 NO Predicted change in Energy=-9.281995D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061365 -0.440307 0.078954 2 6 0 0.071392 0.073077 1.381287 3 6 0 1.263909 0.455152 2.018338 4 6 0 0.936133 -1.720970 3.239577 5 6 0 -0.212592 -1.802824 2.432738 6 6 0 -0.390437 -2.615879 1.300826 7 1 0 -0.986536 -0.299996 -0.480579 8 1 0 -0.836823 0.151919 1.965518 9 1 0 -1.034144 -1.146953 2.692125 10 1 0 0.399355 -3.310600 1.018474 11 1 0 -1.385490 -2.940801 1.001429 12 1 0 0.823116 -0.505633 -0.555533 13 1 0 1.256294 1.205955 2.806742 14 1 0 2.198161 0.417590 1.459863 15 1 0 1.774417 -2.387383 3.033862 16 1 0 0.857430 -1.434888 4.288706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406150 0.000000 3 C 2.513843 1.404960 0.000000 4 C 3.553116 2.723898 2.516817 0.000000 5 C 2.723898 2.169148 2.729513 1.406150 0.000000 6 C 2.516817 2.729513 3.561308 2.513843 1.404960 7 H 1.090278 2.173693 3.446641 4.422147 3.368219 8 H 2.123956 1.082772 2.123161 2.876510 2.104514 9 H 2.876510 2.104514 2.881280 2.123956 1.082772 10 H 3.055084 3.418839 3.990998 2.783587 2.155925 11 H 2.976027 3.369014 4.425598 3.447786 2.172401 12 H 1.090480 2.156679 2.782484 3.986562 3.418357 13 H 3.447786 2.172401 1.088735 2.976027 3.369014 14 H 2.783587 2.155925 1.089097 3.055084 3.418839 15 H 3.986562 3.418357 3.061358 1.090480 2.156679 16 H 4.422147 3.368219 2.981954 1.090278 2.173693 6 7 8 9 10 6 C 0.000000 7 H 2.981954 0.000000 8 H 2.881280 2.491993 0.000000 9 H 2.123161 3.284152 1.501320 0.000000 10 H 1.089097 3.637525 3.796586 3.088268 0.000000 11 H 1.088735 3.054400 3.285638 2.489938 1.822832 12 H 3.061358 1.822840 3.089250 3.795785 3.244211 13 H 4.425598 4.254957 2.489938 3.285638 4.932698 14 H 3.990998 3.797703 3.088268 3.796586 4.162923 15 H 2.782484 4.932681 3.795785 3.089250 2.608623 16 H 3.446641 5.237773 3.284152 2.491993 3.797703 11 12 13 14 15 11 H 0.000000 12 H 3.637597 0.000000 13 H 5.237725 3.797640 0.000000 14 H 4.932698 2.608623 1.822832 0.000000 15 H 3.797640 4.162897 3.637597 3.244211 0.000000 16 H 4.254957 4.932681 3.054400 3.637525 1.822840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256918 1.255514 0.191883 2 6 0 -0.000881 1.084573 -0.413081 3 6 0 -1.256918 1.261303 0.191111 4 6 0 -1.256918 -1.255514 0.191883 5 6 0 0.000881 -1.084573 -0.413081 6 6 0 1.256918 -1.261303 0.191111 7 1 0 2.127161 1.527663 -0.405880 8 1 0 -0.001339 0.750659 -1.443079 9 1 0 0.001339 -0.750659 -1.443079 10 1 0 1.304699 -1.621802 1.217702 11 1 0 2.127796 -1.526737 -0.405933 12 1 0 1.303924 1.622409 1.217712 13 1 0 -2.127796 1.526737 -0.405933 14 1 0 -1.304699 1.621802 1.217702 15 1 0 -1.303924 -1.622409 1.217712 16 1 0 -2.127161 -1.527663 -0.405880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2963929 3.5568942 2.2329652 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 224.0747513193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.486154273 A.U. after 12 cycles Convg = 0.7748D-08 -V/T = 2.0030 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012802700 0.018522158 0.024256806 2 6 0.024957771 0.083694967 -0.056040203 3 6 -0.021332048 -0.005955153 -0.024487868 4 6 -0.022525440 -0.014392453 -0.019514967 5 6 -0.001351880 -0.093721498 0.044527467 6 6 0.011658647 0.010063901 0.029205644 7 1 0.004311591 -0.013718192 0.014083685 8 1 0.011520786 0.028211152 -0.020751692 9 1 0.002099933 -0.033996511 0.014108785 10 1 -0.004210304 0.010985229 0.000328946 11 1 0.008329227 0.016940898 -0.003507156 12 1 -0.007053224 -0.004577436 0.009457096 13 1 -0.004318569 -0.018644413 0.001551134 14 1 -0.008532960 -0.005572566 0.005886020 15 1 -0.006655413 0.010400138 -0.002771311 16 1 0.000299182 0.011759780 -0.016332387 ------------------------------------------------------------------- Cartesian Forces: Max 0.093721498 RMS 0.025319185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051023084 RMS 0.020297390 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 --- 0.05073 0.01805 0.01843 0.02026 0.03186 Eigenvalues --- 0.03350 0.03998 0.00687 0.05080 0.05245 Eigenvalues --- 0.05255 0.05358 0.06038 0.07077 0.07344 Eigenvalues --- 0.07736 0.07784 0.07992 0.08390 0.08510 Eigenvalues --- 0.08597 0.10172 0.12281 0.15985 0.15989 Eigenvalues --- 0.16693 0.17644 0.32946 0.34413 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34597 0.38426 0.40655 0.40745 Eigenvalues --- 0.42027 0.635871000.000001000.000001000.00000 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 0.05467 0.00408 0.00300 -0.05444 0.00000 R6 R7 R8 R9 R10 1 0.57944 -0.00408 -0.00300 -0.05467 -0.00300 R11 R12 R13 R14 R15 1 -0.00408 0.05444 0.00000 0.00300 0.00408 R16 A1 A2 A3 A4 1 -0.57944 -0.02933 -0.02315 -0.02788 0.00022 A5 A6 A7 A8 A9 1 -0.00955 0.00933 -0.11229 0.02810 0.02219 A10 A11 A12 A13 A14 1 -0.04162 0.00076 0.02726 -0.11267 0.00065 A15 A16 A17 A18 A19 1 -0.04163 0.02315 0.02933 0.02788 -0.00022 A20 A21 A22 A23 A24 1 0.00955 -0.00933 -0.02219 -0.02810 -0.02726 A25 A26 A27 A28 A29 1 0.11267 0.04163 -0.00065 0.11229 -0.00076 A30 D1 D2 D3 D4 1 0.04162 0.16784 0.16759 -0.00445 -0.00470 D5 D6 D7 D8 D9 1 0.05443 0.16789 -0.00470 0.05432 0.16778 D10 D11 D12 D13 D14 1 -0.00481 0.00006 -0.01361 -0.00444 0.00468 D15 D16 D17 D18 D19 1 -0.00899 0.00019 0.01353 -0.00014 0.00903 D20 D21 D22 D23 D24 1 -0.05461 -0.05437 0.00445 0.00470 -0.16784 D25 D26 D27 D28 D29 1 -0.16759 0.00470 -0.16789 0.00481 -0.16778 D30 D31 D32 D33 D34 1 0.05461 0.05437 -0.00006 -0.01353 -0.00468 D35 D36 D37 D38 D39 1 0.00444 -0.00903 -0.00019 0.01361 0.00014 D40 D41 D42 1 0.00899 -0.05443 -0.05432 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05467 0.05467 0.00000 0.05073 2 R2 0.00408 0.00408 0.00000 0.01805 3 R3 0.00300 0.00300 0.00000 0.01843 4 R4 -0.05444 -0.05444 -0.00271 0.02026 5 R5 0.00000 0.00000 0.00000 0.03186 6 R6 0.57944 0.57944 -0.01481 0.03350 7 R7 -0.00408 -0.00408 -0.00015 0.03998 8 R8 -0.00300 -0.00300 0.00001 0.00687 9 R9 -0.05467 -0.05467 0.01301 0.05080 10 R10 -0.00300 -0.00300 0.00000 0.05245 11 R11 -0.00408 -0.00408 0.00557 0.05255 12 R12 0.05444 0.05444 0.00000 0.05358 13 R13 0.00000 0.00000 0.00000 0.06038 14 R14 0.00300 0.00300 0.00536 0.07077 15 R15 0.00408 0.00408 0.00094 0.07344 16 R16 -0.57944 -0.57944 0.00337 0.07736 17 A1 -0.02933 -0.02933 0.00000 0.07784 18 A2 -0.02315 -0.02315 0.00000 0.07992 19 A3 -0.02788 -0.02788 0.01081 0.08390 20 A4 0.00022 0.00022 0.00096 0.08510 21 A5 -0.00955 -0.00955 0.00000 0.08597 22 A6 0.00933 0.00933 0.00000 0.10172 23 A7 -0.11229 -0.11229 0.00000 0.12281 24 A8 0.02810 0.02810 0.00000 0.15985 25 A9 0.02219 0.02219 0.00057 0.15989 26 A10 -0.04162 -0.04162 -0.02368 0.16693 27 A11 0.00076 0.00076 0.00055 0.17644 28 A12 0.02726 0.02726 0.00491 0.32946 29 A13 -0.11267 -0.11267 -0.01505 0.34413 30 A14 0.00065 0.00065 0.00000 0.34434 31 A15 -0.04163 -0.04163 -0.00283 0.34436 32 A16 0.02315 0.02315 0.00000 0.34436 33 A17 0.02933 0.02933 -0.00110 0.34440 34 A18 0.02788 0.02788 0.00000 0.34440 35 A19 -0.00022 -0.00022 0.00000 0.34441 36 A20 0.00955 0.00955 -0.00262 0.34441 37 A21 -0.00933 -0.00933 0.00000 0.34597 38 A22 -0.02219 -0.02219 0.00000 0.38426 39 A23 -0.02810 -0.02810 -0.01586 0.40655 40 A24 -0.02726 -0.02726 -0.01227 0.40745 41 A25 0.11267 0.11267 0.00000 0.42027 42 A26 0.04163 0.04163 0.08513 0.63587 43 A27 -0.00065 -0.00065 0.000001000.00000 44 A28 0.11229 0.11229 0.000001000.00000 45 A29 -0.00076 -0.00076 0.000001000.00000 46 A30 0.04162 0.04162 0.000001000.00000 47 D1 0.16784 0.16784 0.000001000.00000 48 D2 0.16759 0.16759 0.000001000.00000 49 D3 -0.00445 -0.00445 0.000001000.00000 50 D4 -0.00470 -0.00470 0.000001000.00000 51 D5 0.05443 0.05443 0.000001000.00000 52 D6 0.16789 0.16789 0.000001000.00000 53 D7 -0.00470 -0.00470 0.000001000.00000 54 D8 0.05432 0.05432 0.000001000.00000 55 D9 0.16778 0.16778 0.000001000.00000 56 D10 -0.00481 -0.00481 0.000001000.00000 57 D11 0.00006 0.00006 0.000001000.00000 58 D12 -0.01361 -0.01361 0.000001000.00000 59 D13 -0.00444 -0.00444 0.000001000.00000 60 D14 0.00468 0.00468 0.000001000.00000 61 D15 -0.00899 -0.00899 0.000001000.00000 62 D16 0.00019 0.00019 0.000001000.00000 63 D17 0.01353 0.01353 0.000001000.00000 64 D18 -0.00014 -0.00014 0.000001000.00000 65 D19 0.00903 0.00903 0.000001000.00000 66 D20 -0.05461 -0.05461 0.000001000.00000 67 D21 -0.05437 -0.05437 0.000001000.00000 68 D22 0.00445 0.00445 0.000001000.00000 69 D23 0.00470 0.00470 0.000001000.00000 70 D24 -0.16784 -0.16784 0.000001000.00000 71 D25 -0.16759 -0.16759 0.000001000.00000 72 D26 0.00470 0.00470 0.000001000.00000 73 D27 -0.16789 -0.16789 0.000001000.00000 74 D28 0.00481 0.00481 0.000001000.00000 75 D29 -0.16778 -0.16778 0.000001000.00000 76 D30 0.05461 0.05461 0.000001000.00000 77 D31 0.05437 0.05437 0.000001000.00000 78 D32 -0.00006 -0.00006 0.000001000.00000 79 D33 -0.01353 -0.01353 0.000001000.00000 80 D34 -0.00468 -0.00468 0.000001000.00000 81 D35 0.00444 0.00444 0.000001000.00000 82 D36 -0.00903 -0.00903 0.000001000.00000 83 D37 -0.00019 -0.00019 0.000001000.00000 84 D38 0.01361 0.01361 0.000001000.00000 85 D39 0.00014 0.00014 0.000001000.00000 86 D40 0.00899 0.00899 0.000001000.00000 87 D41 -0.05443 -0.05443 0.000001000.00000 88 D42 -0.05432 -0.05432 0.000001000.00000 RFO step: Lambda0=5.073401755D-02 Lambda=-2.37864415D-02. 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)= 0.03796550 RMS(Int)= 0.00116153 Iteration 2 RMS(Cart)= 0.00122675 RMS(Int)= 0.00048481 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00048481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65724 -0.05102 0.00000 -0.03130 -0.03131 2.62593 R2 2.06033 -0.01265 0.00000 -0.01326 -0.01326 2.04707 R3 2.06071 -0.01095 0.00000 -0.01081 -0.01081 2.04990 R4 2.65499 -0.05096 0.00000 -0.03313 -0.03312 2.62187 R5 2.04614 -0.01881 0.00000 0.00050 0.00050 2.04664 R6 4.75610 0.04741 0.00000 -0.00257 -0.00873 4.74736 R7 2.05741 -0.01170 0.00000 -0.01253 -0.01372 2.04369 R8 2.05809 -0.01015 0.00000 -0.01024 -0.01130 2.04680 R9 2.65724 -0.05102 0.00000 -0.03246 -0.03131 2.62593 R10 2.06071 -0.01095 0.00000 -0.01087 -0.01081 2.04990 R11 2.06033 -0.01265 0.00000 -0.01334 -0.01326 2.04707 R12 2.65499 -0.05096 0.00000 -0.03197 -0.03312 2.62187 R13 2.04614 -0.01881 0.00000 0.00050 0.00050 2.04664 R14 2.05809 -0.01015 0.00000 -0.01018 -0.01130 2.04680 R15 2.05741 -0.01170 0.00000 -0.01245 -0.01372 2.04369 R16 4.75610 0.04741 0.00000 -0.01489 -0.00873 4.74736 A1 2.10417 -0.00344 0.00000 0.00141 0.00149 2.10566 A2 2.07622 -0.00353 0.00000 0.00278 0.00287 2.07909 A3 1.97945 0.00806 0.00000 0.01360 0.01276 1.99220 A4 2.21352 0.02030 0.00000 -0.02992 -0.03082 2.18269 A5 2.03435 -0.01028 0.00000 0.01423 0.01369 2.04803 A6 2.03476 -0.01052 0.00000 0.01360 0.01307 2.04783 A7 1.44481 0.02250 0.00000 0.02805 0.02956 1.47437 A8 2.10592 -0.00334 0.00000 0.00161 0.00194 2.10786 A9 2.07856 -0.00356 0.00000 0.00423 0.00496 2.08352 A10 1.81725 0.00447 0.00000 -0.03238 -0.03530 1.78195 A11 1.90786 -0.03011 0.00000 -0.03622 -0.03986 1.86800 A12 1.98353 0.00780 0.00000 0.01449 0.01480 1.99833 A13 1.44880 0.02245 0.00000 0.02868 0.03224 1.48103 A14 1.91425 -0.03038 0.00000 -0.03522 -0.03555 1.87870 A15 1.82290 0.00444 0.00000 -0.03109 -0.03107 1.79184 A16 2.07622 -0.00353 0.00000 0.00327 0.00287 2.07909 A17 2.10417 -0.00344 0.00000 0.00203 0.00149 2.10566 A18 1.97945 0.00806 0.00000 0.01419 0.01276 1.99220 A19 2.21352 0.02030 0.00000 -0.02993 -0.03082 2.18269 A20 2.03435 -0.01028 0.00000 0.01444 0.01369 2.04803 A21 2.03476 -0.01052 0.00000 0.01340 0.01307 2.04783 A22 2.07856 -0.00356 0.00000 0.00376 0.00496 2.08352 A23 2.10592 -0.00334 0.00000 0.00101 0.00194 2.10786 A24 1.98353 0.00780 0.00000 0.01391 0.01480 1.99833 A25 1.44880 0.02245 0.00000 0.03107 0.03224 1.48103 A26 1.82290 0.00444 0.00000 -0.03020 -0.03107 1.79184 A27 1.91425 -0.03038 0.00000 -0.03523 -0.03555 1.87870 A28 1.44481 0.02250 0.00000 0.03044 0.02956 1.47437 A29 1.90786 -0.03011 0.00000 -0.03623 -0.03986 1.86800 A30 1.81725 0.00447 0.00000 -0.03149 -0.03530 1.78195 D1 -2.66735 -0.02256 0.00000 -0.08817 -0.08782 -2.75517 D2 0.51172 -0.00532 0.00000 -0.01900 -0.01892 0.49280 D3 -0.07263 -0.01788 0.00000 -0.04776 -0.04769 -0.12032 D4 3.10643 -0.00063 0.00000 0.02141 0.02121 3.12765 D5 -1.82116 0.04046 0.00000 0.07202 0.07171 -1.74945 D6 2.67884 0.02223 0.00000 0.09341 0.09552 2.77436 D7 0.06589 0.01803 0.00000 0.04600 0.04256 0.10846 D8 1.28295 0.02322 0.00000 0.00284 0.00284 1.28578 D9 -0.50024 0.00498 0.00000 0.02424 0.02664 -0.47360 D10 -3.11318 0.00079 0.00000 -0.02318 -0.02631 -3.13950 D11 0.00012 0.00003 0.00000 0.00059 0.00065 0.00077 D12 2.06498 0.00229 0.00000 0.01195 0.01197 2.07696 D13 -2.09126 -0.00154 0.00000 -0.00781 -0.00736 -2.09862 D14 2.09241 0.00146 0.00000 0.00839 0.00848 2.10089 D15 -2.12591 0.00373 0.00000 0.01975 0.01980 -2.10611 D16 0.00103 -0.00011 0.00000 -0.00001 0.00047 0.00150 D17 -2.06558 -0.00226 0.00000 -0.01151 -0.01174 -2.07731 D18 -0.00071 0.00001 0.00000 -0.00015 -0.00042 -0.00113 D19 2.12623 -0.00383 0.00000 -0.01991 -0.01975 2.10648 D20 1.82378 -0.04067 0.00000 -0.07222 -0.07051 1.75327 D21 -1.28034 -0.02342 0.00000 -0.00304 -0.00162 -1.28195 D22 -0.07263 -0.01788 0.00000 -0.04767 -0.04769 -0.12032 D23 3.10643 -0.00063 0.00000 0.02151 0.02121 3.12765 D24 -2.66735 -0.02256 0.00000 -0.09174 -0.08782 -2.75517 D25 0.51172 -0.00532 0.00000 -0.02256 -0.01892 0.49280 D26 0.06589 0.01803 0.00000 0.04610 0.04256 0.10846 D27 2.67884 0.02223 0.00000 0.08984 0.09552 2.77436 D28 -3.11318 0.00079 0.00000 -0.02308 -0.02631 -3.13950 D29 -0.50024 0.00498 0.00000 0.02067 0.02664 -0.47360 D30 1.82378 -0.04067 0.00000 -0.07106 -0.07051 1.75327 D31 -1.28034 -0.02342 0.00000 -0.00188 -0.00162 -1.28195 D32 0.00012 0.00003 0.00000 0.00059 0.00065 0.00077 D33 -2.06558 -0.00226 0.00000 -0.01180 -0.01174 -2.07731 D34 2.09241 0.00146 0.00000 0.00829 0.00848 2.10089 D35 -2.09126 -0.00154 0.00000 -0.00772 -0.00736 -2.09862 D36 2.12623 -0.00383 0.00000 -0.02010 -0.01975 2.10648 D37 0.00103 -0.00011 0.00000 -0.00001 0.00047 0.00150 D38 2.06498 0.00229 0.00000 0.01224 0.01197 2.07696 D39 -0.00071 0.00001 0.00000 -0.00015 -0.00042 -0.00113 D40 -2.12591 0.00373 0.00000 0.01994 0.01980 -2.10611 D41 -1.82116 0.04046 0.00000 0.07086 0.07171 -1.74945 D42 1.28295 0.02322 0.00000 0.00169 0.00284 1.28578 Item Value Threshold Converged? Maximum Force 0.051023 0.000450 NO RMS Force 0.020297 0.000300 NO Maximum Displacement 0.117962 0.001800 NO RMS Displacement 0.038981 0.001200 NO Predicted change in Energy=-3.033483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050743 -0.434505 0.101022 2 6 0 0.056332 0.118787 1.371195 3 6 0 1.248986 0.446609 1.999752 4 6 0 0.921837 -1.725212 3.219302 5 6 0 -0.239208 -1.830833 2.463156 6 6 0 -0.378658 -2.605999 1.320946 7 1 0 -0.968429 -0.340152 -0.466791 8 1 0 -0.853732 0.214341 1.950524 9 1 0 -1.068157 -1.187747 2.731954 10 1 0 0.429381 -3.262630 1.022525 11 1 0 -1.356755 -2.913700 0.977090 12 1 0 0.840713 -0.531696 -0.509362 13 1 0 1.268587 1.161427 2.811072 14 1 0 2.178958 0.365024 1.450534 15 1 0 1.765492 -2.365004 2.983461 16 1 0 0.879427 -1.411767 4.255359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389582 0.000000 3 C 2.463906 1.387434 0.000000 4 C 3.512194 2.750442 2.512197 0.000000 5 C 2.750442 2.254050 2.759747 1.389582 0.000000 6 C 2.512197 2.759747 3.525396 2.463906 1.387434 7 H 1.083264 2.153823 3.408776 4.367926 3.367266 8 H 2.118125 1.083037 2.116080 2.919642 2.196171 9 H 2.919642 2.196171 2.928547 2.118125 1.083037 10 H 3.012968 3.419754 3.922394 2.726169 2.138333 11 H 2.935911 3.368696 4.373488 3.410572 2.151721 12 H 1.084762 2.138897 2.723861 3.915864 3.419042 13 H 3.410572 2.151721 1.081476 2.935911 3.368696 14 H 2.726169 2.138333 1.083118 3.012968 3.419754 15 H 3.915864 3.419042 3.023182 1.084762 2.138897 16 H 4.367926 3.367266 2.945827 1.083264 2.153823 6 7 8 9 10 6 C 0.000000 7 H 2.945827 0.000000 8 H 2.928547 2.482746 0.000000 9 H 2.116080 3.310639 1.619401 0.000000 10 H 1.083118 3.565503 3.820587 3.077321 0.000000 11 H 1.081476 2.976363 3.314400 2.478256 1.820466 12 H 3.023182 1.819752 3.078759 3.818418 3.158144 13 H 4.373488 4.243037 2.478256 3.314400 4.845147 14 H 3.922394 3.752259 3.077321 3.820587 4.050196 15 H 2.723861 4.845471 3.818418 3.078759 2.536966 16 H 3.408776 5.182820 3.310639 2.482746 3.752259 11 12 13 14 15 11 H 0.000000 12 H 3.565438 0.000000 13 H 5.182911 3.751669 0.000000 14 H 4.845147 2.536966 1.820466 0.000000 15 H 3.751669 4.051672 3.565438 3.158144 0.000000 16 H 4.243037 4.845471 2.976363 3.565503 1.819752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231944 1.251475 0.195941 2 6 0 -0.001579 1.127024 -0.431651 3 6 0 -1.231944 1.260721 0.195485 4 6 0 -1.231944 -1.251475 0.195941 5 6 0 0.001579 -1.127024 -0.431651 6 6 0 1.231944 -1.260721 0.195485 7 1 0 2.120859 1.489081 -0.375753 8 1 0 -0.003124 0.809695 -1.467155 9 1 0 0.003124 -0.809695 -1.467155 10 1 0 1.269100 -1.578102 1.230392 11 1 0 2.122177 -1.487282 -0.375256 12 1 0 1.267865 1.580041 1.229122 13 1 0 -2.122177 1.487282 -0.375256 14 1 0 -1.269100 1.578102 1.230392 15 1 0 -1.267865 -1.580041 1.229122 16 1 0 -2.120859 -1.489081 -0.375753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4027305 3.5135985 2.2561537 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 225.0182710914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.518187038 A.U. after 10 cycles Convg = 0.8820D-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 0.005441731 0.009409731 0.015364508 2 6 0.018076344 0.061145936 -0.041827078 3 6 -0.013602909 -0.005938751 -0.010991534 4 6 -0.013970994 -0.005786952 -0.011204735 5 6 -0.000443405 -0.068635474 0.033227387 6 6 0.005537004 0.009364720 0.014925325 7 1 0.001703947 -0.011325265 0.010169212 8 1 0.009611912 0.021770362 -0.016580326 9 1 0.002305929 -0.026832429 0.010767923 10 1 -0.002546530 0.007255496 -0.000085248 11 1 0.004691870 0.012706774 -0.003837089 12 1 -0.004753520 -0.003738756 0.006470847 13 1 -0.003047500 -0.013405215 0.003035120 14 1 -0.005331682 -0.003909250 0.003927499 15 1 -0.004160690 0.007525040 -0.002123333 16 1 0.000488494 0.010394033 -0.011238479 ------------------------------------------------------------------- Cartesian Forces: Max 0.068635474 RMS 0.018168232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032370075 RMS 0.014494888 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 --- 0.05035 0.01125 0.01815 0.01882 0.02286 Eigenvalues --- 0.03261 0.04099 0.05030 0.00659 0.05418 Eigenvalues --- 0.05449 0.05584 0.06056 0.07376 0.07479 Eigenvalues --- 0.07751 0.07894 0.07928 0.08132 0.08373 Eigenvalues --- 0.08452 0.10202 0.12225 0.15597 0.15906 Eigenvalues --- 0.15910 0.17494 0.32848 0.34433 0.34434 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34481 0.34597 0.38513 0.40356 0.40636 Eigenvalues --- 0.42087 0.607311000.000001000.000001000.00000 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 0.05449 0.00408 0.00300 -0.05413 0.00000 R6 R7 R8 R9 R10 1 0.57784 -0.00408 -0.00300 -0.05449 -0.00300 R11 R12 R13 R14 R15 1 -0.00408 0.05413 0.00000 0.00300 0.00408 R16 A1 A2 A3 A4 1 -0.57784 -0.02793 -0.02100 -0.02586 0.00035 A5 A6 A7 A8 A9 1 -0.00956 0.00922 -0.11222 0.02584 0.01935 A10 A11 A12 A13 A14 1 -0.03975 -0.00044 0.02479 -0.11282 -0.00067 A15 A16 A17 A18 A19 1 -0.03974 0.02100 0.02793 0.02586 -0.00035 A20 A21 A22 A23 A24 1 0.00956 -0.00922 -0.01935 -0.02584 -0.02479 A25 A26 A27 A28 A29 1 0.11282 0.03974 0.00067 0.11222 0.00044 A30 D1 D2 D3 D4 1 0.03975 0.16918 0.16856 -0.00410 -0.00472 D5 D6 D7 D8 D9 1 0.05742 0.16926 -0.00448 0.05701 0.16884 D10 D11 D12 D13 D14 1 -0.00490 0.00006 -0.01328 -0.00407 0.00445 D15 D16 D17 D18 D19 1 -0.00890 0.00031 0.01311 -0.00024 0.00897 D20 D21 D22 D23 D24 1 -0.05768 -0.05706 0.00410 0.00472 -0.16918 D25 D26 D27 D28 D29 1 -0.16856 0.00448 -0.16926 0.00490 -0.16884 D30 D31 D32 D33 D34 1 0.05768 0.05706 -0.00006 -0.01311 -0.00445 D35 D36 D37 D38 D39 1 0.00407 -0.00897 -0.00031 0.01328 0.00024 D40 D41 D42 1 0.00890 -0.05742 -0.05701 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05449 0.05449 0.00000 0.05035 2 R2 0.00408 0.00408 -0.02167 0.01125 3 R3 0.00300 0.00300 0.00000 0.01815 4 R4 -0.05413 -0.05413 0.00000 0.01882 5 R5 0.00000 0.00000 -0.00850 0.02286 6 R6 0.57784 0.57784 0.00000 0.03261 7 R7 -0.00408 -0.00408 -0.00017 0.04099 8 R8 -0.00300 -0.00300 -0.00996 0.05030 9 R9 -0.05449 -0.05449 -0.00009 0.00659 10 R10 -0.00300 -0.00300 0.00131 0.05418 11 R11 -0.00408 -0.00408 0.00000 0.05449 12 R12 0.05413 0.05413 0.00000 0.05584 13 R13 0.00000 0.00000 0.00000 0.06056 14 R14 0.00300 0.00300 0.00108 0.07376 15 R15 0.00408 0.00408 0.00300 0.07479 16 R16 -0.57784 -0.57784 0.00588 0.07751 17 A1 -0.02793 -0.02793 0.00000 0.07894 18 A2 -0.02100 -0.02100 0.00000 0.07928 19 A3 -0.02586 -0.02586 -0.00570 0.08132 20 A4 0.00035 0.00035 0.00066 0.08373 21 A5 -0.00956 -0.00956 0.00000 0.08452 22 A6 0.00922 0.00922 0.00000 0.10202 23 A7 -0.11222 -0.11222 0.00000 0.12225 24 A8 0.02584 0.02584 -0.01803 0.15597 25 A9 0.01935 0.01935 0.00082 0.15906 26 A10 -0.03975 -0.03975 0.00000 0.15910 27 A11 -0.00044 -0.00044 0.00023 0.17494 28 A12 0.02479 0.02479 0.00415 0.32848 29 A13 -0.11282 -0.11282 -0.00297 0.34433 30 A14 -0.00067 -0.00067 0.00000 0.34434 31 A15 -0.03974 -0.03974 0.00109 0.34436 32 A16 0.02100 0.02100 0.00000 0.34436 33 A17 0.02793 0.02793 0.00000 0.34440 34 A18 0.02586 0.02586 -0.00055 0.34441 35 A19 -0.00035 -0.00035 0.00000 0.34441 36 A20 0.00956 0.00956 -0.00867 0.34481 37 A21 -0.00922 -0.00922 0.00000 0.34597 38 A22 -0.01935 -0.01935 0.00000 0.38513 39 A23 -0.02584 -0.02584 -0.00507 0.40356 40 A24 -0.02479 -0.02479 -0.00139 0.40636 41 A25 0.11282 0.11282 0.00000 0.42087 42 A26 0.03974 0.03974 0.05870 0.60731 43 A27 0.00067 0.00067 0.000001000.00000 44 A28 0.11222 0.11222 0.000001000.00000 45 A29 0.00044 0.00044 0.000001000.00000 46 A30 0.03975 0.03975 0.000001000.00000 47 D1 0.16918 0.16918 0.000001000.00000 48 D2 0.16856 0.16856 0.000001000.00000 49 D3 -0.00410 -0.00410 0.000001000.00000 50 D4 -0.00472 -0.00472 0.000001000.00000 51 D5 0.05742 0.05742 0.000001000.00000 52 D6 0.16926 0.16926 0.000001000.00000 53 D7 -0.00448 -0.00448 0.000001000.00000 54 D8 0.05701 0.05701 0.000001000.00000 55 D9 0.16884 0.16884 0.000001000.00000 56 D10 -0.00490 -0.00490 0.000001000.00000 57 D11 0.00006 0.00006 0.000001000.00000 58 D12 -0.01328 -0.01328 0.000001000.00000 59 D13 -0.00407 -0.00407 0.000001000.00000 60 D14 0.00445 0.00445 0.000001000.00000 61 D15 -0.00890 -0.00890 0.000001000.00000 62 D16 0.00031 0.00031 0.000001000.00000 63 D17 0.01311 0.01311 0.000001000.00000 64 D18 -0.00024 -0.00024 0.000001000.00000 65 D19 0.00897 0.00897 0.000001000.00000 66 D20 -0.05768 -0.05768 0.000001000.00000 67 D21 -0.05706 -0.05706 0.000001000.00000 68 D22 0.00410 0.00410 0.000001000.00000 69 D23 0.00472 0.00472 0.000001000.00000 70 D24 -0.16918 -0.16918 0.000001000.00000 71 D25 -0.16856 -0.16856 0.000001000.00000 72 D26 0.00448 0.00448 0.000001000.00000 73 D27 -0.16926 -0.16926 0.000001000.00000 74 D28 0.00490 0.00490 0.000001000.00000 75 D29 -0.16884 -0.16884 0.000001000.00000 76 D30 0.05768 0.05768 0.000001000.00000 77 D31 0.05706 0.05706 0.000001000.00000 78 D32 -0.00006 -0.00006 0.000001000.00000 79 D33 -0.01311 -0.01311 0.000001000.00000 80 D34 -0.00445 -0.00445 0.000001000.00000 81 D35 0.00407 0.00407 0.000001000.00000 82 D36 -0.00897 -0.00897 0.000001000.00000 83 D37 -0.00031 -0.00031 0.000001000.00000 84 D38 0.01328 0.01328 0.000001000.00000 85 D39 0.00024 0.00024 0.000001000.00000 86 D40 0.00890 0.00890 0.000001000.00000 87 D41 -0.05742 -0.05742 0.000001000.00000 88 D42 -0.05701 -0.05701 0.000001000.00000 RFO step: Lambda0=5.035479028D-02 Lambda=-2.44114835D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.04213678 RMS(Int)= 0.00133292 Iteration 2 RMS(Cart)= 0.00147340 RMS(Int)= 0.00045963 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00045962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62593 -0.02993 0.00000 -0.00148 -0.00148 2.62445 R2 2.04707 -0.00776 0.00000 -0.00412 -0.00412 2.04295 R3 2.04990 -0.00721 0.00000 -0.00470 -0.00470 2.04520 R4 2.62187 -0.02929 0.00000 -0.00181 -0.00180 2.62007 R5 2.04664 -0.01503 0.00000 -0.00339 -0.00339 2.04325 R6 4.74736 0.03126 0.00000 -0.06399 -0.06700 4.68037 R7 2.04369 -0.00664 0.00000 -0.00346 -0.00396 2.03974 R8 2.04680 -0.00627 0.00000 -0.00425 -0.00467 2.04212 R9 2.62593 -0.02993 0.00000 -0.00204 -0.00148 2.62445 R10 2.04990 -0.00721 0.00000 -0.00473 -0.00470 2.04520 R11 2.04707 -0.00776 0.00000 -0.00416 -0.00412 2.04295 R12 2.62187 -0.02929 0.00000 -0.00124 -0.00180 2.62007 R13 2.04664 -0.01503 0.00000 -0.00339 -0.00339 2.04325 R14 2.04680 -0.00627 0.00000 -0.00422 -0.00467 2.04212 R15 2.04369 -0.00664 0.00000 -0.00341 -0.00396 2.03974 R16 4.74736 0.03126 0.00000 -0.07000 -0.06700 4.68037 A1 2.10566 -0.00206 0.00000 0.00600 0.00606 2.11171 A2 2.07909 -0.00232 0.00000 -0.00009 0.00010 2.07919 A3 1.99220 0.00574 0.00000 0.00824 0.00743 1.99964 A4 2.18269 0.01379 0.00000 -0.02719 -0.02774 2.15496 A5 2.04803 -0.00738 0.00000 0.01146 0.01114 2.05917 A6 2.04783 -0.00759 0.00000 0.01106 0.01074 2.05856 A7 1.47437 0.01797 0.00000 0.03367 0.03504 1.50940 A8 2.10786 -0.00190 0.00000 0.00553 0.00576 2.11363 A9 2.08352 -0.00250 0.00000 0.00043 0.00095 2.08446 A10 1.78195 0.00291 0.00000 -0.02550 -0.02744 1.75451 A11 1.86800 -0.02393 0.00000 -0.03988 -0.04185 1.82616 A12 1.99833 0.00536 0.00000 0.00851 0.00816 2.00649 A13 1.48103 0.01779 0.00000 0.03337 0.03575 1.51679 A14 1.87870 -0.02440 0.00000 -0.03945 -0.03982 1.83889 A15 1.79184 0.00284 0.00000 -0.02454 -0.02504 1.76680 A16 2.07909 -0.00232 0.00000 0.00013 0.00010 2.07919 A17 2.10566 -0.00206 0.00000 0.00629 0.00606 2.11171 A18 1.99220 0.00574 0.00000 0.00850 0.00743 1.99964 A19 2.18269 0.01379 0.00000 -0.02719 -0.02774 2.15496 A20 2.04803 -0.00738 0.00000 0.01156 0.01114 2.05917 A21 2.04783 -0.00759 0.00000 0.01097 0.01074 2.05856 A22 2.08352 -0.00250 0.00000 0.00023 0.00095 2.08446 A23 2.10786 -0.00190 0.00000 0.00526 0.00576 2.11363 A24 1.99833 0.00536 0.00000 0.00825 0.00816 2.00649 A25 1.48103 0.01779 0.00000 0.03454 0.03575 1.51679 A26 1.79184 0.00284 0.00000 -0.02412 -0.02504 1.76680 A27 1.87870 -0.02440 0.00000 -0.03944 -0.03982 1.83889 A28 1.47437 0.01797 0.00000 0.03483 0.03504 1.50940 A29 1.86800 -0.02393 0.00000 -0.03987 -0.04185 1.82616 A30 1.78195 0.00291 0.00000 -0.02509 -0.02744 1.75451 D1 -2.75517 -0.01870 0.00000 -0.08096 -0.08055 -2.83572 D2 0.49280 -0.00472 0.00000 -0.02846 -0.02835 0.46445 D3 -0.12032 -0.01407 0.00000 -0.04727 -0.04720 -0.16752 D4 3.12765 -0.00009 0.00000 0.00523 0.00500 3.13265 D5 -1.74945 0.03202 0.00000 0.07329 0.07293 -1.67652 D6 2.77436 0.01810 0.00000 0.08310 0.08392 2.85827 D7 0.10846 0.01438 0.00000 0.04629 0.04459 0.15304 D8 1.28578 0.01805 0.00000 0.02082 0.02077 1.30655 D9 -0.47360 0.00413 0.00000 0.03063 0.03176 -0.44184 D10 -3.13950 0.00042 0.00000 -0.00618 -0.00758 3.13611 D11 0.00077 -0.00003 0.00000 0.00040 0.00043 0.00120 D12 2.07696 0.00133 0.00000 0.00812 0.00792 2.08488 D13 -2.09862 -0.00169 0.00000 -0.01231 -0.01200 -2.11061 D14 2.10089 0.00151 0.00000 0.01218 0.01208 2.11297 D15 -2.10611 0.00287 0.00000 0.01990 0.01958 -2.08653 D16 0.00150 -0.00015 0.00000 -0.00053 -0.00034 0.00116 D17 -2.07731 -0.00132 0.00000 -0.00766 -0.00753 -2.08485 D18 -0.00113 0.00004 0.00000 0.00006 -0.00004 -0.00117 D19 2.10648 -0.00298 0.00000 -0.02037 -0.01996 2.08652 D20 1.75327 -0.03237 0.00000 -0.07395 -0.07290 1.68037 D21 -1.28195 -0.01839 0.00000 -0.02144 -0.02069 -1.30265 D22 -0.12032 -0.01407 0.00000 -0.04723 -0.04720 -0.16752 D23 3.12765 -0.00009 0.00000 0.00528 0.00500 3.13265 D24 -2.75517 -0.01870 0.00000 -0.08272 -0.08055 -2.83572 D25 0.49280 -0.00472 0.00000 -0.03021 -0.02835 0.46445 D26 0.10846 0.01438 0.00000 0.04634 0.04459 0.15304 D27 2.77436 0.01810 0.00000 0.08134 0.08392 2.85827 D28 -3.13950 0.00042 0.00000 -0.00613 -0.00758 3.13611 D29 -0.47360 0.00413 0.00000 0.02888 0.03176 -0.44184 D30 1.75327 -0.03237 0.00000 -0.07335 -0.07290 1.68037 D31 -1.28195 -0.01839 0.00000 -0.02085 -0.02069 -1.30265 D32 0.00077 -0.00003 0.00000 0.00040 0.00043 0.00120 D33 -2.07731 -0.00132 0.00000 -0.00780 -0.00753 -2.08485 D34 2.10089 0.00151 0.00000 0.01213 0.01208 2.11297 D35 -2.09862 -0.00169 0.00000 -0.01227 -0.01200 -2.11061 D36 2.10648 -0.00298 0.00000 -0.02047 -0.01996 2.08652 D37 0.00150 -0.00015 0.00000 -0.00054 -0.00034 0.00116 D38 2.07696 0.00133 0.00000 0.00826 0.00792 2.08488 D39 -0.00113 0.00004 0.00000 0.00006 -0.00004 -0.00117 D40 -2.10611 0.00287 0.00000 0.01999 0.01958 -2.08653 D41 -1.74945 0.03202 0.00000 0.07270 0.07293 -1.67652 D42 1.28578 0.01805 0.00000 0.02023 0.02077 1.30655 Item Value Threshold Converged? Maximum Force 0.032370 0.000450 NO RMS Force 0.014495 0.000300 NO Maximum Displacement 0.136221 0.001800 NO RMS Displacement 0.042830 0.001200 NO Predicted change in Energy=-2.061752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049847 -0.446323 0.118119 2 6 0 0.037979 0.155302 1.366757 3 6 0 1.240226 0.428834 2.000875 4 6 0 0.917525 -1.711942 3.203871 5 6 0 -0.265554 -1.848362 2.489394 6 6 0 -0.372378 -2.587172 1.321031 7 1 0 -0.959792 -0.392238 -0.463099 8 1 0 -0.874371 0.286426 1.932004 9 1 0 -1.107061 -1.234541 2.779514 10 1 0 0.456335 -3.204949 1.005780 11 1 0 -1.335604 -2.886216 0.936540 12 1 0 0.850766 -0.579203 -0.467166 13 1 0 1.288689 1.116421 2.831502 14 1 0 2.166982 0.300982 1.459975 15 1 0 1.769050 -2.323278 2.934627 16 1 0 0.911628 -1.377026 4.231750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388799 0.000000 3 C 2.444373 1.386479 0.000000 4 C 3.472674 2.763185 2.476743 0.000000 5 C 2.763185 2.316704 2.773383 1.388799 0.000000 6 C 2.476743 2.773383 3.486972 2.444373 1.386479 7 H 1.081083 2.154929 3.403735 4.325807 3.364444 8 H 2.122955 1.081240 2.120506 2.970187 2.288813 9 H 2.970187 2.288813 2.980412 2.122955 1.081240 10 H 2.941798 3.405380 3.848257 2.696919 2.136016 11 H 2.876814 3.364915 4.330966 3.405333 2.152557 12 H 1.082275 2.136210 2.694261 3.842403 3.405610 13 H 3.405333 2.152557 1.079382 2.876814 3.364915 14 H 2.696919 2.136016 1.080646 2.941798 3.405380 15 H 3.842403 3.405610 2.953924 1.082275 2.136210 16 H 4.325807 3.364444 2.888930 1.081083 2.154929 6 7 8 9 10 6 C 0.000000 7 H 2.888930 0.000000 8 H 2.980412 2.490863 0.000000 9 H 2.120506 3.353461 1.756633 0.000000 10 H 1.080646 3.474819 3.849464 3.077800 0.000000 11 H 1.079382 2.884468 3.356984 2.485320 1.821381 12 H 2.953924 1.820191 3.079193 3.847530 3.036393 13 H 4.330966 4.264518 2.485320 3.356984 4.764485 14 H 3.848257 3.735703 3.077800 3.849464 3.927360 15 H 2.694261 4.766554 3.847530 3.079193 2.494197 16 H 3.403735 5.149139 3.353461 2.490863 3.735703 11 12 13 14 15 11 H 0.000000 12 H 3.474610 0.000000 13 H 5.147708 3.734719 0.000000 14 H 4.764485 2.494197 1.821381 0.000000 15 H 3.734719 3.931568 3.474610 3.036393 0.000000 16 H 4.264518 4.766554 2.884468 3.474819 1.820191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528011 1.654107 -0.200442 2 6 0 0.528011 1.031011 0.451732 3 6 0 1.653799 0.551989 -0.200544 4 6 0 0.528011 -1.654107 -0.200442 5 6 0 -0.528011 -1.031011 0.451732 6 6 0 -1.653799 -0.551989 -0.200544 7 1 0 -1.242353 2.254987 0.344901 8 1 0 0.402504 0.780660 1.496075 9 1 0 -0.402504 -0.780660 1.496075 10 1 0 -1.800614 -0.783472 -1.245846 11 1 0 -2.554670 -0.313665 0.344157 12 1 0 -0.419315 1.920542 -1.243762 13 1 0 2.554670 0.313665 0.344157 14 1 0 1.800614 0.783472 -1.245846 15 1 0 0.419315 -1.920542 -1.243762 16 1 0 1.242353 -2.254987 0.344901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4195082 3.5314025 2.2832341 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 225.3910697074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.538537383 A.U. after 12 cycles Convg = 0.6456D-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 0.000987312 0.006516304 0.015694219 2 6 0.021791006 0.046951265 -0.038059456 3 6 -0.014783483 -0.006998103 -0.005459998 4 6 -0.014291764 -0.000865278 -0.009205557 5 6 0.006991192 -0.059176417 0.024022204 6 6 0.001882972 0.012477557 0.011751656 7 1 0.001320621 -0.008709318 0.008843644 8 1 0.007463801 0.015961560 -0.012499772 9 1 0.002097713 -0.020022784 0.007836564 10 1 -0.002139248 0.005456655 0.000151123 11 1 0.003638717 0.010213867 -0.002351249 12 1 -0.003926243 -0.002879589 0.005183665 13 1 -0.003008192 -0.010481680 0.002043739 14 1 -0.004249745 -0.002742949 0.002964828 15 1 -0.003450718 0.006012931 -0.001585877 16 1 -0.000323941 0.008285981 -0.009329731 ------------------------------------------------------------------- Cartesian Forces: Max 0.059176417 RMS 0.015200668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026818757 RMS 0.011747828 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 --- 0.04990 0.01413 0.01808 0.01916 0.02194 Eigenvalues --- 0.03362 0.04203 0.00646 0.05520 0.05567 Eigenvalues --- 0.05648 0.05724 0.06149 0.07429 0.07607 Eigenvalues --- 0.07827 0.07881 0.08035 0.08188 0.08247 Eigenvalues --- 0.08275 0.10105 0.12366 0.15695 0.15780 Eigenvalues --- 0.15795 0.17461 0.32836 0.34434 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34474 0.34597 0.38519 0.40412 0.40549 Eigenvalues --- 0.42140 0.605981000.000001000.000001000.00000 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 0.05442 0.00408 0.00300 -0.05404 0.00000 R6 R7 R8 R9 R10 1 0.57720 -0.00408 -0.00300 -0.05442 -0.00300 R11 R12 R13 R14 R15 1 -0.00408 0.05404 0.00000 0.00300 0.00408 R16 A1 A2 A3 A4 1 -0.57720 -0.02717 -0.01862 -0.02402 0.00038 A5 A6 A7 A8 A9 1 -0.00968 0.00932 -0.11111 0.02472 0.01666 A10 A11 A12 A13 A14 1 -0.03851 -0.00171 0.02274 -0.11176 -0.00199 A15 A16 A17 A18 A19 1 -0.03847 0.01862 0.02717 0.02402 -0.00038 A20 A21 A22 A23 A24 1 0.00968 -0.00932 -0.01666 -0.02472 -0.02274 A25 A26 A27 A28 A29 1 0.11176 0.03847 0.00199 0.11111 0.00171 A30 D1 D2 D3 D4 1 0.03851 0.17013 0.16922 -0.00372 -0.00464 D5 D6 D7 D8 D9 1 0.05944 0.17020 -0.00413 0.05874 0.16950 D10 D11 D12 D13 D14 1 -0.00483 0.00003 -0.01260 -0.00329 0.00368 D15 D16 D17 D18 D19 1 -0.00895 0.00035 0.01237 -0.00027 0.00904 D20 D21 D22 D23 D24 1 -0.05969 -0.05878 0.00372 0.00464 -0.17013 D25 D26 D27 D28 D29 1 -0.16922 0.00413 -0.17020 0.00483 -0.16950 D30 D31 D32 D33 D34 1 0.05969 0.05878 -0.00003 -0.01237 -0.00368 D35 D36 D37 D38 D39 1 0.00329 -0.00904 -0.00035 0.01260 0.00027 D40 D41 D42 1 0.00895 -0.05944 -0.05874 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05442 0.05442 0.00000 0.04990 2 R2 0.00408 0.00408 -0.01966 0.01413 3 R3 0.00300 0.00300 0.00000 0.01808 4 R4 -0.05404 -0.05404 0.00000 0.01916 5 R5 0.00000 0.00000 -0.00035 0.02194 6 R6 0.57720 0.57720 0.00000 0.03362 7 R7 -0.00408 -0.00408 -0.00022 0.04203 8 R8 -0.00300 -0.00300 -0.00012 0.00646 9 R9 -0.05442 -0.05442 -0.00920 0.05520 10 R10 -0.00300 -0.00300 0.00395 0.05567 11 R11 -0.00408 -0.00408 0.00000 0.05648 12 R12 0.05404 0.05404 0.00000 0.05724 13 R13 0.00000 0.00000 0.00000 0.06149 14 R14 0.00300 0.00300 0.00096 0.07429 15 R15 0.00408 0.00408 -0.00220 0.07607 16 R16 -0.57720 -0.57720 0.00000 0.07827 17 A1 -0.02717 -0.02717 0.00699 0.07881 18 A2 -0.01862 -0.01862 0.00000 0.08035 19 A3 -0.02402 -0.02402 0.00128 0.08188 20 A4 0.00038 0.00038 0.00116 0.08247 21 A5 -0.00968 -0.00968 0.00000 0.08275 22 A6 0.00932 0.00932 0.00000 0.10105 23 A7 -0.11111 -0.11111 0.00000 0.12366 24 A8 0.02472 0.02472 -0.01498 0.15695 25 A9 0.01666 0.01666 0.00178 0.15780 26 A10 -0.03851 -0.03851 0.00000 0.15795 27 A11 -0.00171 -0.00171 -0.00015 0.17461 28 A12 0.02274 0.02274 0.00341 0.32836 29 A13 -0.11176 -0.11176 0.00000 0.34434 30 A14 -0.00199 -0.00199 -0.00174 0.34435 31 A15 -0.03847 -0.03847 0.00143 0.34436 32 A16 0.01862 0.01862 0.00000 0.34436 33 A17 0.02717 0.02717 0.00000 0.34440 34 A18 0.02402 0.02402 -0.00052 0.34441 35 A19 -0.00038 -0.00038 0.00000 0.34441 36 A20 0.00968 0.00968 -0.00696 0.34474 37 A21 -0.00932 -0.00932 0.00000 0.34597 38 A22 -0.01666 -0.01666 0.00000 0.38519 39 A23 -0.02472 -0.02472 -0.00495 0.40412 40 A24 -0.02274 -0.02274 -0.00232 0.40549 41 A25 0.11176 0.11176 0.00000 0.42140 42 A26 0.03847 0.03847 0.04657 0.60598 43 A27 0.00199 0.00199 0.000001000.00000 44 A28 0.11111 0.11111 0.000001000.00000 45 A29 0.00171 0.00171 0.000001000.00000 46 A30 0.03851 0.03851 0.000001000.00000 47 D1 0.17013 0.17013 0.000001000.00000 48 D2 0.16922 0.16922 0.000001000.00000 49 D3 -0.00372 -0.00372 0.000001000.00000 50 D4 -0.00464 -0.00464 0.000001000.00000 51 D5 0.05944 0.05944 0.000001000.00000 52 D6 0.17020 0.17020 0.000001000.00000 53 D7 -0.00413 -0.00413 0.000001000.00000 54 D8 0.05874 0.05874 0.000001000.00000 55 D9 0.16950 0.16950 0.000001000.00000 56 D10 -0.00483 -0.00483 0.000001000.00000 57 D11 0.00003 0.00003 0.000001000.00000 58 D12 -0.01260 -0.01260 0.000001000.00000 59 D13 -0.00329 -0.00329 0.000001000.00000 60 D14 0.00368 0.00368 0.000001000.00000 61 D15 -0.00895 -0.00895 0.000001000.00000 62 D16 0.00035 0.00035 0.000001000.00000 63 D17 0.01237 0.01237 0.000001000.00000 64 D18 -0.00027 -0.00027 0.000001000.00000 65 D19 0.00904 0.00904 0.000001000.00000 66 D20 -0.05969 -0.05969 0.000001000.00000 67 D21 -0.05878 -0.05878 0.000001000.00000 68 D22 0.00372 0.00372 0.000001000.00000 69 D23 0.00464 0.00464 0.000001000.00000 70 D24 -0.17013 -0.17013 0.000001000.00000 71 D25 -0.16922 -0.16922 0.000001000.00000 72 D26 0.00413 0.00413 0.000001000.00000 73 D27 -0.17020 -0.17020 0.000001000.00000 74 D28 0.00483 0.00483 0.000001000.00000 75 D29 -0.16950 -0.16950 0.000001000.00000 76 D30 0.05969 0.05969 0.000001000.00000 77 D31 0.05878 0.05878 0.000001000.00000 78 D32 -0.00003 -0.00003 0.000001000.00000 79 D33 -0.01237 -0.01237 0.000001000.00000 80 D34 -0.00368 -0.00368 0.000001000.00000 81 D35 0.00329 0.00329 0.000001000.00000 82 D36 -0.00904 -0.00904 0.000001000.00000 83 D37 -0.00035 -0.00035 0.000001000.00000 84 D38 0.01260 0.01260 0.000001000.00000 85 D39 0.00027 0.00027 0.000001000.00000 86 D40 0.00895 0.00895 0.000001000.00000 87 D41 -0.05944 -0.05944 0.000001000.00000 88 D42 -0.05874 -0.05874 0.000001000.00000 RFO step: Lambda0=4.989834405D-02 Lambda=-1.87301081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.04178374 RMS(Int)= 0.00122021 Iteration 2 RMS(Cart)= 0.00142703 RMS(Int)= 0.00040810 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00040810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62445 -0.02555 0.00000 -0.00632 -0.00632 2.61813 R2 2.04295 -0.00630 0.00000 -0.00405 -0.00405 2.03890 R3 2.04520 -0.00572 0.00000 -0.00414 -0.00414 2.04106 R4 2.62007 -0.02469 0.00000 -0.00606 -0.00606 2.61400 R5 2.04325 -0.01090 0.00000 -0.00083 -0.00083 2.04242 R6 4.68037 0.02179 0.00000 -0.08626 -0.08913 4.59124 R7 2.03974 -0.00524 0.00000 -0.00339 -0.00381 2.03592 R8 2.04212 -0.00480 0.00000 -0.00360 -0.00392 2.03820 R9 2.62445 -0.02555 0.00000 -0.00686 -0.00632 2.61813 R10 2.04520 -0.00572 0.00000 -0.00417 -0.00414 2.04106 R11 2.04295 -0.00630 0.00000 -0.00409 -0.00405 2.03890 R12 2.62007 -0.02469 0.00000 -0.00553 -0.00606 2.61400 R13 2.04325 -0.01090 0.00000 -0.00083 -0.00083 2.04242 R14 2.04212 -0.00480 0.00000 -0.00357 -0.00392 2.03820 R15 2.03974 -0.00524 0.00000 -0.00335 -0.00381 2.03592 R16 4.68037 0.02179 0.00000 -0.09200 -0.08913 4.59124 A1 2.11171 -0.00181 0.00000 0.00172 0.00173 2.11344 A2 2.07919 -0.00147 0.00000 -0.00142 -0.00111 2.07808 A3 1.99964 0.00438 0.00000 0.00806 0.00747 2.00711 A4 2.15496 0.01053 0.00000 -0.02337 -0.02401 2.13095 A5 2.05917 -0.00597 0.00000 0.00732 0.00673 2.06590 A6 2.05856 -0.00610 0.00000 0.00742 0.00683 2.06540 A7 1.50940 0.01506 0.00000 0.03933 0.04049 1.54989 A8 2.11363 -0.00161 0.00000 0.00136 0.00157 2.11520 A9 2.08446 -0.00175 0.00000 -0.00195 -0.00130 2.08316 A10 1.75451 0.00219 0.00000 -0.01791 -0.01965 1.73486 A11 1.82616 -0.01959 0.00000 -0.03927 -0.04105 1.78511 A12 2.00649 0.00398 0.00000 0.00759 0.00745 2.01394 A13 1.51679 0.01476 0.00000 0.03755 0.03971 1.55650 A14 1.83889 -0.02015 0.00000 -0.04026 -0.04053 1.79836 A15 1.76680 0.00207 0.00000 -0.01830 -0.01867 1.74813 A16 2.07919 -0.00147 0.00000 -0.00124 -0.00111 2.07808 A17 2.11171 -0.00181 0.00000 0.00199 0.00173 2.11344 A18 1.99964 0.00438 0.00000 0.00830 0.00747 2.00711 A19 2.15496 0.01053 0.00000 -0.02337 -0.02401 2.13095 A20 2.05917 -0.00597 0.00000 0.00742 0.00673 2.06590 A21 2.05856 -0.00610 0.00000 0.00733 0.00683 2.06540 A22 2.08446 -0.00175 0.00000 -0.00212 -0.00130 2.08316 A23 2.11363 -0.00161 0.00000 0.00112 0.00157 2.11520 A24 2.00649 0.00398 0.00000 0.00736 0.00745 2.01394 A25 1.51679 0.01476 0.00000 0.03866 0.03971 1.55650 A26 1.76680 0.00207 0.00000 -0.01792 -0.01867 1.74813 A27 1.83889 -0.02015 0.00000 -0.04024 -0.04053 1.79836 A28 1.50940 0.01506 0.00000 0.04043 0.04049 1.54989 A29 1.82616 -0.01959 0.00000 -0.03926 -0.04105 1.78511 A30 1.75451 0.00219 0.00000 -0.01752 -0.01965 1.73486 D1 -2.83572 -0.01563 0.00000 -0.07401 -0.07362 -2.90933 D2 0.46445 -0.00341 0.00000 -0.01011 -0.01002 0.45443 D3 -0.16752 -0.01184 0.00000 -0.05186 -0.05180 -0.21932 D4 3.13265 0.00039 0.00000 0.01203 0.01179 -3.13874 D5 -1.67652 0.02643 0.00000 0.07598 0.07564 -1.60088 D6 2.85827 0.01488 0.00000 0.07318 0.07396 2.93224 D7 0.15304 0.01227 0.00000 0.05291 0.05131 0.20436 D8 1.30655 0.01422 0.00000 0.01211 0.01205 1.31861 D9 -0.44184 0.00266 0.00000 0.00930 0.01038 -0.43146 D10 3.13611 0.00006 0.00000 -0.01097 -0.01227 3.12384 D11 0.00120 -0.00008 0.00000 -0.00011 -0.00011 0.00109 D12 2.08488 0.00072 0.00000 0.00556 0.00531 2.09019 D13 -2.11061 -0.00129 0.00000 -0.00859 -0.00843 -2.11904 D14 2.11297 0.00107 0.00000 0.00763 0.00766 2.12063 D15 -2.08653 0.00188 0.00000 0.01331 0.01307 -2.07346 D16 0.00116 -0.00013 0.00000 -0.00085 -0.00067 0.00049 D17 -2.08485 -0.00075 0.00000 -0.00549 -0.00531 -2.09016 D18 -0.00117 0.00005 0.00000 0.00019 0.00010 -0.00107 D19 2.08652 -0.00196 0.00000 -0.01397 -0.01364 2.07289 D20 1.68037 -0.02682 0.00000 -0.07704 -0.07602 1.60435 D21 -1.30265 -0.01459 0.00000 -0.01314 -0.01242 -1.31507 D22 -0.16752 -0.01184 0.00000 -0.05182 -0.05180 -0.21932 D23 3.13265 0.00039 0.00000 0.01208 0.01179 -3.13874 D24 -2.83572 -0.01563 0.00000 -0.07570 -0.07362 -2.90933 D25 0.46445 -0.00341 0.00000 -0.01180 -0.01002 0.45443 D26 0.15304 0.01227 0.00000 0.05295 0.05131 0.20436 D27 2.85827 0.01488 0.00000 0.07149 0.07396 2.93224 D28 3.13611 0.00006 0.00000 -0.01092 -0.01227 3.12384 D29 -0.44184 0.00266 0.00000 0.00762 0.01038 -0.43146 D30 1.68037 -0.02682 0.00000 -0.07645 -0.07602 1.60435 D31 -1.30265 -0.01459 0.00000 -0.01256 -0.01242 -1.31507 D32 0.00120 -0.00008 0.00000 -0.00011 -0.00011 0.00109 D33 -2.08485 -0.00075 0.00000 -0.00561 -0.00531 -2.09016 D34 2.11297 0.00107 0.00000 0.00760 0.00766 2.12063 D35 -2.11061 -0.00129 0.00000 -0.00856 -0.00843 -2.11904 D36 2.08652 -0.00196 0.00000 -0.01406 -0.01364 2.07289 D37 0.00116 -0.00013 0.00000 -0.00085 -0.00067 0.00049 D38 2.08488 0.00072 0.00000 0.00569 0.00531 2.09019 D39 -0.00117 0.00005 0.00000 0.00019 0.00010 -0.00107 D40 -2.08653 0.00188 0.00000 0.01340 0.01307 -2.07346 D41 -1.67652 0.02643 0.00000 0.07539 0.07564 -1.60088 D42 1.30655 0.01422 0.00000 0.01152 0.01205 1.31861 Item Value Threshold Converged? Maximum Force 0.026819 0.000450 NO RMS Force 0.011748 0.000300 NO Maximum Displacement 0.128751 0.001800 NO RMS Displacement 0.042358 0.001200 NO Predicted change in Energy=-1.661660D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048929 -0.462136 0.138371 2 6 0 0.025616 0.189709 1.358627 3 6 0 1.229737 0.404960 2.004536 4 6 0 0.913444 -1.694786 3.185161 5 6 0 -0.285642 -1.868985 2.513351 6 6 0 -0.364898 -2.562020 1.318838 7 1 0 -0.951701 -0.437960 -0.451990 8 1 0 -0.889063 0.351219 1.911264 9 1 0 -1.137633 -1.280108 2.822329 10 1 0 0.481873 -3.141599 0.986601 11 1 0 -1.315827 -2.854800 0.905651 12 1 0 0.858589 -0.631864 -0.422151 13 1 0 1.299227 1.072129 2.847606 14 1 0 2.152703 0.232849 1.473662 15 1 0 1.772843 -2.275551 2.883947 16 1 0 0.934693 -1.344538 4.205447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385454 0.000000 3 C 2.422687 1.383271 0.000000 4 C 3.424692 2.770521 2.429578 0.000000 5 C 2.770521 2.380859 2.779585 1.385454 0.000000 6 C 2.429578 2.779585 3.437442 2.422687 1.383271 7 H 1.078938 2.151151 3.391711 4.276359 3.359273 8 H 2.123799 1.080801 2.121533 3.009648 2.378221 9 H 3.009648 2.378221 3.018721 2.123799 1.080801 10 H 2.860204 3.382926 3.764781 2.667056 2.130632 11 H 2.813999 3.357632 4.279425 3.392853 2.148909 12 H 1.080085 2.130727 2.664876 3.761052 3.384806 13 H 3.392853 2.148909 1.077363 2.813999 3.357632 14 H 2.667056 2.130632 1.078571 2.860204 3.382926 15 H 3.761052 3.384806 2.872884 1.080085 2.130727 16 H 4.276359 3.359273 2.826977 1.078938 2.151151 6 7 8 9 10 6 C 0.000000 7 H 2.826977 0.000000 8 H 3.018721 2.492328 0.000000 9 H 2.121533 3.385993 1.884955 0.000000 10 H 1.078571 3.381471 3.864486 3.075361 0.000000 11 H 1.077363 2.795871 3.387026 2.486978 1.822233 12 H 2.872884 1.820890 3.076617 3.864166 2.902631 13 H 4.279425 4.270174 2.486978 3.387026 4.678345 14 H 3.764781 3.714222 3.075361 3.864486 3.796815 15 H 2.664876 4.682773 3.864166 3.076617 2.452869 16 H 3.391711 5.106083 3.385993 2.492328 3.714222 11 12 13 14 15 11 H 0.000000 12 H 3.381211 0.000000 13 H 5.102006 3.713363 0.000000 14 H 4.678345 2.452869 1.822233 0.000000 15 H 3.713363 3.803663 3.381211 2.902631 0.000000 16 H 4.270174 4.682773 2.795871 3.381471 1.820890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537011 1.625961 -0.203547 2 6 0 0.537011 1.062423 0.466067 3 6 0 1.630476 0.543644 -0.203740 4 6 0 0.537011 -1.625961 -0.203547 5 6 0 -0.537011 -1.062423 0.466067 6 6 0 -1.630476 -0.543644 -0.203740 7 1 0 -1.275819 2.211404 0.321361 8 1 0 0.426972 0.840214 1.518040 9 1 0 -0.426972 -0.840214 1.518040 10 1 0 -1.747668 -0.741354 -1.257538 11 1 0 -2.535051 -0.284838 0.321118 12 1 0 -0.440275 1.850168 -1.255666 13 1 0 2.535051 0.284838 0.321118 14 1 0 1.747668 0.741354 -1.257538 15 1 0 0.440275 -1.850168 -1.255666 16 1 0 1.275819 -2.211404 0.321361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4528978 3.5682299 2.3195453 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 226.2055111751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.555058288 A.U. after 10 cycles Convg = 0.8056D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002926911 0.003434048 0.013328196 2 6 0.021653802 0.033899991 -0.031968278 3 6 -0.013490023 -0.006607899 -0.000079268 4 6 -0.012423870 0.003086150 -0.005841528 5 6 0.010562983 -0.047583974 0.016255958 6 6 -0.001520799 0.012983700 0.007400136 7 1 0.000883151 -0.006671732 0.007041546 8 1 0.006274249 0.012787220 -0.010238629 9 1 0.001956015 -0.016283000 0.006224679 10 1 -0.001837537 0.003700831 0.000042764 11 1 0.002588859 0.007736729 -0.001643137 12 1 -0.003226876 -0.002184755 0.003710288 13 1 -0.002442096 -0.007799066 0.001571560 14 1 -0.002999789 -0.001646191 0.002316429 15 1 -0.002566726 0.004645570 -0.000884713 16 1 -0.000484433 0.006502377 -0.007236003 ------------------------------------------------------------------- Cartesian Forces: Max 0.047583974 RMS 0.012216090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022060666 RMS 0.009265750 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 --- 0.04319 0.01163 0.01783 0.01946 0.02299 Eigenvalues --- 0.03498 0.00634 0.04351 0.05674 0.05716 Eigenvalues --- 0.05763 0.05863 0.06437 0.07496 0.07619 Eigenvalues --- 0.07755 0.07870 0.07981 0.08071 0.08254 Eigenvalues --- 0.08564 0.09883 0.12702 0.15561 0.15599 Eigenvalues --- 0.15814 0.17527 0.32825 0.34435 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34482 0.34597 0.38509 0.40416 0.40613 Eigenvalues --- 0.42627 0.605411000.000001000.000001000.00000 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 0.00039 0.00000 0.00000 0.00060 0.00000 R6 R7 R8 R9 R10 1 0.48293 0.00000 0.00000 -0.00039 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00060 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.48293 -0.01007 -0.03185 -0.02947 0.00147 A5 A6 A7 A8 A9 1 0.00714 -0.00922 -0.09111 0.00973 0.03214 A10 A11 A12 A13 A14 1 -0.10522 0.02818 0.02579 -0.09352 0.02999 A15 A16 A17 A18 A19 1 -0.09954 0.03185 0.01007 0.02947 -0.00147 A20 A21 A22 A23 A24 1 -0.00714 0.00922 -0.03214 -0.00973 -0.02579 A25 A26 A27 A28 A29 1 0.09352 0.09954 -0.02999 0.09111 -0.02818 A30 D1 D2 D3 D4 1 0.10522 0.22140 0.22574 0.03379 0.03812 D5 D6 D7 D8 D9 1 0.05359 0.23179 0.03747 0.05125 0.22945 D10 D11 D12 D13 D14 1 0.03513 -0.00106 0.01114 0.01676 -0.01575 D15 D16 D17 D18 D19 1 -0.00356 0.00206 -0.01518 -0.00298 0.00264 D20 D21 D22 D23 D24 1 -0.04850 -0.05283 -0.03379 -0.03812 -0.22140 D25 D26 D27 D28 D29 1 -0.22574 -0.03747 -0.23179 -0.03513 -0.22945 D30 D31 D32 D33 D34 1 0.04850 0.05283 0.00106 0.01518 0.01575 D35 D36 D37 D38 D39 1 -0.01676 -0.00264 -0.00206 -0.01114 0.00298 D40 D41 D42 1 0.00356 -0.05359 -0.05125 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9505 Tangent TS vect // Eig F Eigenval 1 R1 0.05437 0.00039 0.00000 0.04319 2 R2 0.00408 0.00000 -0.03232 0.01163 3 R3 0.00300 0.00000 0.00000 0.01783 4 R4 -0.05404 0.00060 0.00000 0.01946 5 R5 0.00000 0.00000 -0.00831 0.02299 6 R6 0.57680 0.48293 0.00000 0.03498 7 R7 -0.00408 0.00000 -0.00026 0.00634 8 R8 -0.00300 0.00000 -0.00052 0.04351 9 R9 -0.05437 -0.00039 -0.00646 0.05674 10 R10 -0.00300 0.00000 0.01476 0.05716 11 R11 -0.00408 0.00000 0.00000 0.05763 12 R12 0.05404 -0.00060 0.00000 0.05863 13 R13 0.00000 0.00000 0.00000 0.06437 14 R14 0.00300 0.00000 0.00149 0.07496 15 R15 0.00408 0.00000 -0.00530 0.07619 16 R16 -0.57680 -0.48293 0.00000 0.07755 17 A1 -0.02743 -0.01007 0.00868 0.07870 18 A2 -0.01670 -0.03185 0.00295 0.07981 19 A3 -0.02262 -0.02947 0.00000 0.08071 20 A4 0.00037 0.00147 0.00000 0.08254 21 A5 -0.00982 0.00714 0.00730 0.08564 22 A6 0.00947 -0.00922 0.00000 0.09883 23 A7 -0.11034 -0.09111 0.00000 0.12702 24 A8 0.02495 0.00973 0.00091 0.15561 25 A9 0.01472 0.03214 0.00000 0.15599 26 A10 -0.03790 -0.10522 -0.02404 0.15814 27 A11 -0.00277 0.02818 -0.00022 0.17527 28 A12 0.02128 0.02579 0.00622 0.32825 29 A13 -0.11091 -0.09352 0.00049 0.34435 30 A14 -0.00306 0.02999 0.00000 0.34436 31 A15 -0.03788 -0.09954 0.00000 0.34436 32 A16 0.01670 0.03185 0.00254 0.34437 33 A17 0.02743 0.01007 -0.00093 0.34441 34 A18 0.02262 0.02947 0.00000 0.34441 35 A19 -0.00037 -0.00147 0.00000 0.34441 36 A20 0.00982 -0.00714 -0.01053 0.34482 37 A21 -0.00947 0.00922 0.00000 0.34597 38 A22 -0.01472 -0.03214 0.00000 0.38509 39 A23 -0.02495 -0.00973 -0.00227 0.40416 40 A24 -0.02128 -0.02579 -0.00570 0.40613 41 A25 0.11091 0.09352 0.00000 0.42627 42 A26 0.03788 0.09954 0.07239 0.60541 43 A27 0.00306 -0.02999 0.000001000.00000 44 A28 0.11034 0.09111 0.000001000.00000 45 A29 0.00277 -0.02818 0.000001000.00000 46 A30 0.03790 0.10522 0.000001000.00000 47 D1 0.17067 0.22140 0.000001000.00000 48 D2 0.16940 0.22574 0.000001000.00000 49 D3 -0.00335 0.03379 0.000001000.00000 50 D4 -0.00462 0.03812 0.000001000.00000 51 D5 0.06106 0.05359 0.000001000.00000 52 D6 0.17076 0.23179 0.000001000.00000 53 D7 -0.00373 0.03747 0.000001000.00000 54 D8 0.05998 0.05125 0.000001000.00000 55 D9 0.16968 0.22945 0.000001000.00000 56 D10 -0.00481 0.03513 0.000001000.00000 57 D11 0.00001 -0.00106 0.000001000.00000 58 D12 -0.01176 0.01114 0.000001000.00000 59 D13 -0.00212 0.01676 0.000001000.00000 60 D14 0.00247 -0.01575 0.000001000.00000 61 D15 -0.00930 -0.00356 0.000001000.00000 62 D16 0.00034 0.00206 0.000001000.00000 63 D17 0.01152 -0.01518 0.000001000.00000 64 D18 -0.00025 -0.00298 0.000001000.00000 65 D19 0.00939 0.00264 0.000001000.00000 66 D20 -0.06128 -0.04850 0.000001000.00000 67 D21 -0.06001 -0.05283 0.000001000.00000 68 D22 0.00335 -0.03379 0.000001000.00000 69 D23 0.00462 -0.03812 0.000001000.00000 70 D24 -0.17067 -0.22140 0.000001000.00000 71 D25 -0.16940 -0.22574 0.000001000.00000 72 D26 0.00373 -0.03747 0.000001000.00000 73 D27 -0.17076 -0.23179 0.000001000.00000 74 D28 0.00481 -0.03513 0.000001000.00000 75 D29 -0.16968 -0.22945 0.000001000.00000 76 D30 0.06128 0.04850 0.000001000.00000 77 D31 0.06001 0.05283 0.000001000.00000 78 D32 -0.00001 0.00106 0.000001000.00000 79 D33 -0.01152 0.01518 0.000001000.00000 80 D34 -0.00247 0.01575 0.000001000.00000 81 D35 0.00212 -0.01676 0.000001000.00000 82 D36 -0.00939 -0.00264 0.000001000.00000 83 D37 -0.00034 -0.00206 0.000001000.00000 84 D38 0.01176 -0.01114 0.000001000.00000 85 D39 0.00025 0.00298 0.000001000.00000 86 D40 0.00930 0.00356 0.000001000.00000 87 D41 -0.06106 -0.05359 0.000001000.00000 88 D42 -0.05998 -0.05125 0.000001000.00000 RFO step: Lambda0=4.318670828D-02 Lambda=-3.79523891D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.04439646 RMS(Int)= 0.00119446 Iteration 2 RMS(Cart)= 0.00155793 RMS(Int)= 0.00034656 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00034655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61813 -0.01853 0.00000 -0.00620 -0.00620 2.61193 R2 2.03890 -0.00474 0.00000 -0.00488 -0.00488 2.03401 R3 2.04106 -0.00429 0.00000 -0.00474 -0.00474 2.03632 R4 2.61400 -0.01756 0.00000 -0.00484 -0.00483 2.60917 R5 2.04242 -0.00863 0.00000 -0.00191 -0.00191 2.04051 R6 4.59124 0.01462 0.00000 -0.09317 -0.09317 4.49807 R7 2.03592 -0.00376 0.00000 -0.00380 -0.00380 2.03212 R8 2.03820 -0.00344 0.00000 -0.00380 -0.00380 2.03440 R9 2.61813 -0.01853 0.00000 -0.00620 -0.00620 2.61193 R10 2.04106 -0.00429 0.00000 -0.00474 -0.00474 2.03632 R11 2.03890 -0.00474 0.00000 -0.00488 -0.00488 2.03401 R12 2.61400 -0.01756 0.00000 -0.00484 -0.00483 2.60917 R13 2.04242 -0.00863 0.00000 -0.00191 -0.00191 2.04051 R14 2.03820 -0.00344 0.00000 -0.00380 -0.00380 2.03440 R15 2.03592 -0.00376 0.00000 -0.00380 -0.00380 2.03212 R16 4.59124 0.01462 0.00000 -0.09318 -0.09317 4.49807 A1 2.11344 -0.00145 0.00000 0.00145 0.00142 2.11486 A2 2.07808 -0.00079 0.00000 -0.00085 -0.00037 2.07771 A3 2.00711 0.00309 0.00000 0.00749 0.00683 2.01394 A4 2.13095 0.00924 0.00000 -0.01699 -0.01739 2.11356 A5 2.06590 -0.00545 0.00000 0.00330 0.00284 2.06875 A6 2.06540 -0.00554 0.00000 0.00334 0.00288 2.06828 A7 1.54989 0.01243 0.00000 0.04350 0.04424 1.59413 A8 2.11520 -0.00127 0.00000 0.00104 0.00097 2.11617 A9 2.08316 -0.00109 0.00000 -0.00199 -0.00148 2.08168 A10 1.73486 0.00198 0.00000 -0.01282 -0.01337 1.72148 A11 1.78511 -0.01599 0.00000 -0.04555 -0.04581 1.73930 A12 2.01394 0.00271 0.00000 0.00624 0.00566 2.01960 A13 1.55650 0.01213 0.00000 0.04122 0.04196 1.59846 A14 1.79836 -0.01660 0.00000 -0.04754 -0.04780 1.75056 A15 1.74813 0.00179 0.00000 -0.01395 -0.01453 1.73360 A16 2.07808 -0.00079 0.00000 -0.00085 -0.00037 2.07771 A17 2.11344 -0.00145 0.00000 0.00145 0.00142 2.11486 A18 2.00711 0.00309 0.00000 0.00749 0.00683 2.01394 A19 2.13095 0.00924 0.00000 -0.01699 -0.01739 2.11356 A20 2.06590 -0.00545 0.00000 0.00330 0.00284 2.06875 A21 2.06540 -0.00554 0.00000 0.00334 0.00288 2.06828 A22 2.08316 -0.00109 0.00000 -0.00199 -0.00148 2.08168 A23 2.11520 -0.00127 0.00000 0.00104 0.00097 2.11617 A24 2.01394 0.00271 0.00000 0.00624 0.00566 2.01960 A25 1.55650 0.01213 0.00000 0.04122 0.04196 1.59846 A26 1.74813 0.00179 0.00000 -0.01395 -0.01453 1.73360 A27 1.79836 -0.01660 0.00000 -0.04755 -0.04780 1.75056 A28 1.54989 0.01243 0.00000 0.04350 0.04424 1.59413 A29 1.78511 -0.01599 0.00000 -0.04555 -0.04581 1.73930 A30 1.73486 0.00198 0.00000 -0.01281 -0.01337 1.72148 D1 -2.90933 -0.01269 0.00000 -0.06893 -0.06865 -2.97799 D2 0.45443 -0.00274 0.00000 -0.01530 -0.01524 0.43919 D3 -0.21932 -0.00976 0.00000 -0.04663 -0.04659 -0.26590 D4 -3.13874 0.00019 0.00000 0.00700 0.00683 -3.13191 D5 -1.60088 0.02169 0.00000 0.07657 0.07631 -1.52457 D6 2.93224 0.01187 0.00000 0.06490 0.06463 2.99686 D7 0.20436 0.01025 0.00000 0.04877 0.04873 0.25309 D8 1.31861 0.01175 0.00000 0.02296 0.02291 1.34152 D9 -0.43146 0.00193 0.00000 0.01129 0.01122 -0.42024 D10 3.12384 0.00031 0.00000 -0.00484 -0.00467 3.11917 D11 0.00109 -0.00011 0.00000 -0.00025 -0.00025 0.00084 D12 2.09019 0.00029 0.00000 0.00403 0.00349 2.09368 D13 -2.11904 -0.00123 0.00000 -0.00873 -0.00869 -2.12773 D14 2.12063 0.00101 0.00000 0.00771 0.00769 2.12832 D15 -2.07346 0.00141 0.00000 0.01199 0.01143 -2.06203 D16 0.00049 -0.00011 0.00000 -0.00078 -0.00074 -0.00025 D17 -2.09016 -0.00035 0.00000 -0.00400 -0.00348 -2.09365 D18 -0.00107 0.00005 0.00000 0.00028 0.00026 -0.00081 D19 2.07289 -0.00147 0.00000 -0.01249 -0.01192 2.06097 D20 1.60435 -0.02206 0.00000 -0.07797 -0.07769 1.52666 D21 -1.31507 -0.01211 0.00000 -0.02434 -0.02428 -1.33935 D22 -0.21932 -0.00976 0.00000 -0.04663 -0.04659 -0.26590 D23 -3.13874 0.00019 0.00000 0.00699 0.00683 -3.13191 D24 -2.90933 -0.01269 0.00000 -0.06893 -0.06865 -2.97799 D25 0.45443 -0.00274 0.00000 -0.01531 -0.01524 0.43919 D26 0.20436 0.01025 0.00000 0.04877 0.04873 0.25309 D27 2.93224 0.01187 0.00000 0.06490 0.06463 2.99686 D28 3.12384 0.00031 0.00000 -0.00485 -0.00467 3.11917 D29 -0.43146 0.00193 0.00000 0.01129 0.01122 -0.42024 D30 1.60435 -0.02206 0.00000 -0.07797 -0.07769 1.52666 D31 -1.31507 -0.01211 0.00000 -0.02434 -0.02428 -1.33935 D32 0.00109 -0.00011 0.00000 -0.00025 -0.00025 0.00084 D33 -2.09016 -0.00035 0.00000 -0.00400 -0.00348 -2.09365 D34 2.12063 0.00101 0.00000 0.00771 0.00769 2.12832 D35 -2.11904 -0.00123 0.00000 -0.00873 -0.00869 -2.12773 D36 2.07289 -0.00147 0.00000 -0.01249 -0.01192 2.06097 D37 0.00049 -0.00011 0.00000 -0.00078 -0.00074 -0.00025 D38 2.09019 0.00029 0.00000 0.00403 0.00349 2.09368 D39 -0.00107 0.00005 0.00000 0.00028 0.00026 -0.00081 D40 -2.07346 0.00141 0.00000 0.01199 0.01143 -2.06203 D41 -1.60088 0.02169 0.00000 0.07657 0.07631 -1.52457 D42 1.31861 0.01175 0.00000 0.02296 0.02291 1.34152 Item Value Threshold Converged? Maximum Force 0.022061 0.000450 NO RMS Force 0.009266 0.000300 NO Maximum Displacement 0.142145 0.001800 NO RMS Displacement 0.044561 0.001200 NO Predicted change in Energy=-1.427424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049893 -0.478480 0.157068 2 6 0 0.020360 0.223582 1.345584 3 6 0 1.219701 0.380316 2.011456 4 6 0 0.909980 -1.676561 3.168624 5 6 0 -0.299117 -1.894903 2.535529 6 6 0 -0.359012 -2.535612 1.313942 7 1 0 -0.946296 -0.476981 -0.438749 8 1 0 -0.895900 0.426439 1.879684 9 1 0 -1.163772 -1.341322 2.869991 10 1 0 0.503195 -3.073718 0.958947 11 1 0 -1.300070 -2.824424 0.881070 12 1 0 0.860321 -0.693347 -0.378196 13 1 0 1.304402 1.032863 2.861978 14 1 0 2.139809 0.161389 1.497205 15 1 0 1.780149 -2.217907 2.835584 16 1 0 0.951176 -1.314813 4.181530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382171 0.000000 3 C 2.405859 1.380713 0.000000 4 C 3.380269 2.779468 2.380274 0.000000 5 C 2.779468 2.450717 2.785333 1.382171 0.000000 6 C 2.380274 2.785333 3.388436 2.405859 1.380713 7 H 1.076354 2.146872 3.380829 4.230589 3.357926 8 H 2.121795 1.079790 2.120202 3.056988 2.484937 9 H 3.056988 2.484937 3.063015 2.121795 1.079790 10 H 2.772035 3.354819 3.681237 2.645788 2.125775 11 H 2.755100 3.354050 4.230529 3.381540 2.145495 12 H 1.077574 2.125491 2.644304 3.680911 3.358247 13 H 3.381540 2.145495 1.075351 2.755100 3.354050 14 H 2.645788 2.125775 1.076560 2.772035 3.354819 15 H 3.680911 3.358247 2.782813 1.077574 2.125491 16 H 4.230589 3.357926 2.766729 1.076354 2.146872 6 7 8 9 10 6 C 0.000000 7 H 2.766729 0.000000 8 H 3.063015 2.488743 0.000000 9 H 2.120202 3.426681 2.043879 0.000000 10 H 1.076560 3.285974 3.880248 3.071167 0.000000 11 H 1.075351 2.716168 3.424719 2.484749 1.822080 12 H 2.782813 1.820535 3.071849 3.881693 2.753481 13 H 4.230529 4.270840 2.484749 3.424719 4.596462 14 H 3.681237 3.698577 3.071167 3.880248 3.665262 15 H 2.644304 4.602779 3.881693 3.071849 2.425858 16 H 3.380829 5.064518 3.426681 2.488743 3.698577 11 12 13 14 15 11 H 0.000000 12 H 3.285503 0.000000 13 H 5.058254 3.698072 0.000000 14 H 4.596462 2.425858 1.822080 0.000000 15 H 3.698072 3.674064 3.285503 2.753481 0.000000 16 H 4.270840 4.602779 2.716168 3.285974 1.820535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547224 1.599094 -0.204445 2 6 0 0.547224 1.096380 0.473685 3 6 0 1.608730 0.531378 -0.204803 4 6 0 0.547224 -1.599094 -0.204445 5 6 0 -0.547224 -1.096380 0.473685 6 6 0 -1.608730 -0.531378 -0.204803 7 1 0 -1.303730 2.170858 0.304792 8 1 0 0.457595 0.913766 1.534140 9 1 0 -0.457595 -0.913766 1.534140 10 1 0 -1.698513 -0.688179 -1.266092 11 1 0 -2.515737 -0.259905 0.305118 12 1 0 -0.469794 1.775945 -1.264583 13 1 0 2.515737 0.259905 0.305118 14 1 0 1.698513 0.688179 -1.266092 15 1 0 0.469794 -1.775945 -1.264583 16 1 0 1.303730 -2.170858 0.304792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4830447 3.6055163 2.3508474 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 226.9938774156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.569372809 A.U. after 11 cycles Convg = 0.3493D-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 -0.005468297 0.000104130 0.011335705 2 6 0.020204259 0.022817884 -0.025324352 3 6 -0.011856695 -0.006483300 0.003883285 4 6 -0.010101431 0.006509066 -0.003742254 5 6 0.012036875 -0.036512208 0.009600157 6 6 -0.003650727 0.013070031 0.003679779 7 1 0.000121675 -0.004697037 0.004952711 8 1 0.004871346 0.010227848 -0.008091881 9 1 0.001437138 -0.012907357 0.005015196 10 1 -0.001392729 0.001873230 -0.000099016 11 1 0.001443035 0.005381458 -0.001137422 12 1 -0.002189751 -0.001390984 0.001995507 13 1 -0.001849158 -0.005208958 0.001335491 14 1 -0.001625161 -0.000591390 0.001570859 15 1 -0.001437429 0.002931618 -0.000226509 16 1 -0.000542949 0.004875972 -0.004747254 ------------------------------------------------------------------- Cartesian Forces: Max 0.036512208 RMS 0.009607347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017310908 RMS 0.006967712 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 --- 0.04278 0.01445 0.01742 0.01969 0.02536 Eigenvalues --- 0.03640 0.00622 0.04534 0.05737 0.05748 Eigenvalues --- 0.05863 0.06032 0.06642 0.07537 0.07596 Eigenvalues --- 0.07725 0.07753 0.07836 0.07937 0.08420 Eigenvalues --- 0.08865 0.09582 0.13169 0.15335 0.15375 Eigenvalues --- 0.15776 0.17681 0.32785 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34489 0.34597 0.38508 0.40366 0.40683 Eigenvalues --- 0.42624 0.597621000.000001000.000001000.00000 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 0.00051 0.00000 0.00000 0.00024 0.00000 R6 R7 R8 R9 R10 1 0.47349 0.00000 0.00000 -0.00051 0.00000 R11 R12 R13 R14 R15 1 0.00000 -0.00024 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.47349 -0.00003 -0.03531 -0.03144 0.00113 A5 A6 A7 A8 A9 1 0.00955 -0.01128 -0.08979 -0.00023 0.03480 A10 A11 A12 A13 A14 1 -0.10462 0.03142 0.02872 -0.09164 0.03282 A15 A16 A17 A18 A19 1 -0.10070 0.03531 0.00003 0.03144 -0.00113 A20 A21 A22 A23 A24 1 -0.00955 0.01128 -0.03480 0.00023 -0.02872 A25 A26 A27 A28 A29 1 0.09164 0.10070 -0.03282 0.08979 -0.03142 A30 D1 D2 D3 D4 1 0.10462 0.22496 0.22919 0.03960 0.04383 D5 D6 D7 D8 D9 1 0.05330 0.23249 0.04265 0.05227 0.23146 D10 D11 D12 D13 D14 1 0.04162 -0.00105 0.01896 0.03185 -0.03141 D15 D16 D17 D18 D19 1 -0.01140 0.00149 -0.02171 -0.00169 0.01119 D20 D21 D22 D23 D24 1 -0.04903 -0.05326 -0.03960 -0.04383 -0.22496 D25 D26 D27 D28 D29 1 -0.22919 -0.04265 -0.23249 -0.04162 -0.23146 D30 D31 D32 D33 D34 1 0.04903 0.05326 0.00105 0.02171 0.03141 D35 D36 D37 D38 D39 1 -0.03185 -0.01119 -0.00149 -0.01896 0.00169 D40 D41 D42 1 0.01140 -0.05330 -0.05227 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9413 Tangent TS vect // Eig F Eigenval 1 R1 0.05431 0.00051 0.00000 0.04278 2 R2 0.00408 0.00000 -0.02688 0.01445 3 R3 0.00300 0.00000 0.00000 0.01742 4 R4 -0.05411 0.00024 0.00000 0.01969 5 R5 0.00000 0.00000 -0.01443 0.02536 6 R6 0.57681 0.47349 0.00000 0.03640 7 R7 -0.00408 0.00000 -0.00014 0.00622 8 R8 -0.00300 0.00000 -0.00042 0.04534 9 R9 -0.05431 -0.00051 0.00000 0.05737 10 R10 -0.00300 0.00000 0.00022 0.05748 11 R11 -0.00408 0.00000 -0.01363 0.05863 12 R12 0.05411 -0.00024 0.00000 0.06032 13 R13 0.00000 0.00000 0.00000 0.06642 14 R14 0.00300 0.00000 -0.00707 0.07537 15 R15 0.00408 0.00000 -0.00279 0.07596 16 R16 -0.57681 -0.47349 0.00000 0.07725 17 A1 -0.02813 -0.00003 0.00220 0.07753 18 A2 -0.01443 -0.03531 0.00332 0.07836 19 A3 -0.02105 -0.03144 0.00000 0.07937 20 A4 0.00026 0.00113 0.00000 0.08420 21 A5 -0.00982 0.00955 0.00693 0.08865 22 A6 0.00959 -0.01128 0.00000 0.09582 23 A7 -0.10981 -0.08979 0.00000 0.13169 24 A8 0.02607 -0.00023 0.00041 0.15335 25 A9 0.01280 0.03480 0.00000 0.15375 26 A10 -0.03767 -0.10462 -0.01691 0.15776 27 A11 -0.00337 0.03142 -0.00012 0.17681 28 A12 0.01991 0.02872 0.00594 0.32785 29 A13 -0.11016 -0.09164 -0.00016 0.34436 30 A14 -0.00362 0.03282 0.00000 0.34436 31 A15 -0.03769 -0.10070 0.00000 0.34436 32 A16 0.01443 0.03531 -0.00114 0.34437 33 A17 0.02813 0.00003 -0.00060 0.34441 34 A18 0.02105 0.03144 0.00000 0.34441 35 A19 -0.00026 -0.00113 0.00000 0.34441 36 A20 0.00982 -0.00955 -0.00659 0.34489 37 A21 -0.00959 0.01128 0.00000 0.34597 38 A22 -0.01280 -0.03480 0.00000 0.38508 39 A23 -0.02607 0.00023 -0.00055 0.40366 40 A24 -0.01991 -0.02872 -0.00163 0.40683 41 A25 0.11016 0.09164 0.00000 0.42624 42 A26 0.03769 0.10070 0.05162 0.59762 43 A27 0.00362 -0.03282 0.000001000.00000 44 A28 0.10981 0.08979 0.000001000.00000 45 A29 0.00337 -0.03142 0.000001000.00000 46 A30 0.03767 0.10462 0.000001000.00000 47 D1 0.17092 0.22496 0.000001000.00000 48 D2 0.16936 0.22919 0.000001000.00000 49 D3 -0.00325 0.03960 0.000001000.00000 50 D4 -0.00481 0.04383 0.000001000.00000 51 D5 0.06197 0.05330 0.000001000.00000 52 D6 0.17103 0.23249 0.000001000.00000 53 D7 -0.00354 0.04265 0.000001000.00000 54 D8 0.06054 0.05227 0.000001000.00000 55 D9 0.16960 0.23146 0.000001000.00000 56 D10 -0.00497 0.04162 0.000001000.00000 57 D11 -0.00002 -0.00105 0.000001000.00000 58 D12 -0.01057 0.01896 0.000001000.00000 59 D13 -0.00046 0.03185 0.000001000.00000 60 D14 0.00071 -0.03141 0.000001000.00000 61 D15 -0.00984 -0.01140 0.000001000.00000 62 D16 0.00027 0.00149 0.000001000.00000 63 D17 0.01036 -0.02171 0.000001000.00000 64 D18 -0.00018 -0.00169 0.000001000.00000 65 D19 0.00993 0.01119 0.000001000.00000 66 D20 -0.06211 -0.04903 0.000001000.00000 67 D21 -0.06055 -0.05326 0.000001000.00000 68 D22 0.00325 -0.03960 0.000001000.00000 69 D23 0.00481 -0.04383 0.000001000.00000 70 D24 -0.17092 -0.22496 0.000001000.00000 71 D25 -0.16936 -0.22919 0.000001000.00000 72 D26 0.00354 -0.04265 0.000001000.00000 73 D27 -0.17103 -0.23249 0.000001000.00000 74 D28 0.00497 -0.04162 0.000001000.00000 75 D29 -0.16960 -0.23146 0.000001000.00000 76 D30 0.06211 0.04903 0.000001000.00000 77 D31 0.06055 0.05326 0.000001000.00000 78 D32 0.00002 0.00105 0.000001000.00000 79 D33 -0.01036 0.02171 0.000001000.00000 80 D34 -0.00071 0.03141 0.000001000.00000 81 D35 0.00046 -0.03185 0.000001000.00000 82 D36 -0.00993 -0.01119 0.000001000.00000 83 D37 -0.00027 -0.00149 0.000001000.00000 84 D38 0.01057 -0.01896 0.000001000.00000 85 D39 0.00018 0.00169 0.000001000.00000 86 D40 0.00984 0.01140 0.000001000.00000 87 D41 -0.06197 -0.05330 0.000001000.00000 88 D42 -0.06054 -0.05227 0.000001000.00000 RFO step: Lambda0=4.277961809D-02 Lambda=-2.94684030D-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)= 0.04431367 RMS(Int)= 0.00103781 Iteration 2 RMS(Cart)= 0.00153279 RMS(Int)= 0.00024234 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00024233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61193 -0.01199 0.00000 -0.00260 -0.00261 2.60931 R2 2.03401 -0.00285 0.00000 -0.00285 -0.00285 2.03116 R3 2.03632 -0.00256 0.00000 -0.00274 -0.00274 2.03358 R4 2.60917 -0.01131 0.00000 -0.00146 -0.00145 2.60772 R5 2.04051 -0.00621 0.00000 -0.00133 -0.00133 2.03918 R6 4.49807 0.00856 0.00000 -0.10556 -0.10557 4.39250 R7 2.03212 -0.00225 0.00000 -0.00220 -0.00220 2.02992 R8 2.03440 -0.00202 0.00000 -0.00207 -0.00207 2.03234 R9 2.61193 -0.01199 0.00000 -0.00260 -0.00261 2.60931 R10 2.03632 -0.00256 0.00000 -0.00274 -0.00274 2.03358 R11 2.03401 -0.00285 0.00000 -0.00285 -0.00285 2.03116 R12 2.60917 -0.01131 0.00000 -0.00146 -0.00145 2.60772 R13 2.04051 -0.00621 0.00000 -0.00133 -0.00133 2.03918 R14 2.03440 -0.00202 0.00000 -0.00207 -0.00207 2.03234 R15 2.03212 -0.00225 0.00000 -0.00220 -0.00220 2.02992 R16 4.49807 0.00856 0.00000 -0.10557 -0.10557 4.39250 A1 2.11486 -0.00118 0.00000 0.00010 0.00002 2.11488 A2 2.07771 -0.00024 0.00000 0.00028 0.00084 2.07855 A3 2.01394 0.00193 0.00000 0.00443 0.00390 2.01784 A4 2.11356 0.00860 0.00000 -0.00542 -0.00568 2.10788 A5 2.06875 -0.00509 0.00000 -0.00246 -0.00275 2.06600 A6 2.06828 -0.00513 0.00000 -0.00236 -0.00264 2.06564 A7 1.59413 0.00953 0.00000 0.04383 0.04392 1.63805 A8 2.11617 -0.00106 0.00000 -0.00009 -0.00026 2.11592 A9 2.08168 -0.00046 0.00000 -0.00103 -0.00046 2.08122 A10 1.72148 0.00197 0.00000 -0.00612 -0.00631 1.71517 A11 1.73930 -0.01230 0.00000 -0.04431 -0.04440 1.69489 A12 2.01960 0.00163 0.00000 0.00295 0.00254 2.02214 A13 1.59846 0.00934 0.00000 0.04197 0.04205 1.64051 A14 1.75056 -0.01283 0.00000 -0.04714 -0.04723 1.70333 A15 1.73360 0.00168 0.00000 -0.00836 -0.00857 1.72503 A16 2.07771 -0.00024 0.00000 0.00028 0.00084 2.07855 A17 2.11486 -0.00118 0.00000 0.00010 0.00002 2.11488 A18 2.01394 0.00193 0.00000 0.00443 0.00390 2.01784 A19 2.11356 0.00860 0.00000 -0.00542 -0.00568 2.10788 A20 2.06875 -0.00509 0.00000 -0.00246 -0.00275 2.06600 A21 2.06828 -0.00513 0.00000 -0.00236 -0.00264 2.06564 A22 2.08168 -0.00046 0.00000 -0.00103 -0.00046 2.08122 A23 2.11617 -0.00106 0.00000 -0.00009 -0.00026 2.11592 A24 2.01960 0.00163 0.00000 0.00295 0.00254 2.02214 A25 1.59846 0.00934 0.00000 0.04197 0.04205 1.64051 A26 1.73360 0.00168 0.00000 -0.00836 -0.00857 1.72503 A27 1.75056 -0.01283 0.00000 -0.04714 -0.04723 1.70333 A28 1.59413 0.00953 0.00000 0.04383 0.04392 1.63805 A29 1.73930 -0.01230 0.00000 -0.04431 -0.04440 1.69489 A30 1.72148 0.00197 0.00000 -0.00612 -0.00631 1.71517 D1 -2.97799 -0.00968 0.00000 -0.05995 -0.05990 -3.03788 D2 0.43919 -0.00210 0.00000 -0.01723 -0.01722 0.42197 D3 -0.26590 -0.00784 0.00000 -0.04609 -0.04610 -0.31200 D4 -3.13191 -0.00026 0.00000 -0.00338 -0.00342 -3.13533 D5 -1.52457 0.01708 0.00000 0.07534 0.07532 -1.44925 D6 2.99686 0.00898 0.00000 0.05528 0.05522 3.05209 D7 0.25309 0.00831 0.00000 0.04933 0.04934 0.30243 D8 1.34152 0.00951 0.00000 0.03262 0.03264 1.37415 D9 -0.42024 0.00141 0.00000 0.01255 0.01254 -0.40770 D10 3.11917 0.00074 0.00000 0.00660 0.00666 3.12583 D11 0.00084 -0.00008 0.00000 -0.00039 -0.00039 0.00045 D12 2.09368 0.00003 0.00000 0.00294 0.00235 2.09603 D13 -2.12773 -0.00107 0.00000 -0.00821 -0.00829 -2.13602 D14 2.12832 0.00092 0.00000 0.00725 0.00738 2.13570 D15 -2.06203 0.00103 0.00000 0.01057 0.01012 -2.05191 D16 -0.00025 -0.00007 0.00000 -0.00057 -0.00052 -0.00077 D17 -2.09365 -0.00007 0.00000 -0.00298 -0.00244 -2.09609 D18 -0.00081 0.00004 0.00000 0.00034 0.00030 -0.00051 D19 2.06097 -0.00106 0.00000 -0.01081 -0.01034 2.05063 D20 1.52666 -0.01731 0.00000 -0.07630 -0.07625 1.45041 D21 -1.33935 -0.00973 0.00000 -0.03358 -0.03357 -1.37293 D22 -0.26590 -0.00784 0.00000 -0.04609 -0.04610 -0.31200 D23 -3.13191 -0.00026 0.00000 -0.00338 -0.00342 -3.13533 D24 -2.97799 -0.00968 0.00000 -0.05995 -0.05990 -3.03788 D25 0.43919 -0.00210 0.00000 -0.01723 -0.01722 0.42197 D26 0.25309 0.00831 0.00000 0.04933 0.04934 0.30243 D27 2.99686 0.00898 0.00000 0.05527 0.05522 3.05209 D28 3.11917 0.00074 0.00000 0.00660 0.00666 3.12583 D29 -0.42024 0.00141 0.00000 0.01255 0.01254 -0.40770 D30 1.52666 -0.01731 0.00000 -0.07630 -0.07625 1.45041 D31 -1.33935 -0.00973 0.00000 -0.03358 -0.03357 -1.37293 D32 0.00084 -0.00008 0.00000 -0.00039 -0.00039 0.00045 D33 -2.09365 -0.00007 0.00000 -0.00298 -0.00244 -2.09609 D34 2.12832 0.00092 0.00000 0.00725 0.00738 2.13570 D35 -2.12773 -0.00107 0.00000 -0.00821 -0.00829 -2.13602 D36 2.06097 -0.00106 0.00000 -0.01081 -0.01034 2.05063 D37 -0.00025 -0.00007 0.00000 -0.00057 -0.00052 -0.00077 D38 2.09368 0.00003 0.00000 0.00293 0.00235 2.09603 D39 -0.00081 0.00004 0.00000 0.00034 0.00030 -0.00051 D40 -2.06203 0.00103 0.00000 0.01057 0.01012 -2.05191 D41 -1.52457 0.01708 0.00000 0.07534 0.07532 -1.44925 D42 1.34152 0.00951 0.00000 0.03262 0.03264 1.37415 Item Value Threshold Converged? Maximum Force 0.017311 0.000450 NO RMS Force 0.006968 0.000300 NO Maximum Displacement 0.142295 0.001800 NO RMS Displacement 0.044314 0.001200 NO Predicted change in Energy=-1.122538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054215 -0.499506 0.173408 2 6 0 0.024106 0.250525 1.330084 3 6 0 1.211917 0.355131 2.024648 4 6 0 0.909563 -1.653522 3.154595 5 6 0 -0.303058 -1.921763 2.551124 6 6 0 -0.356193 -2.508319 1.303172 7 1 0 -0.947981 -0.509825 -0.423558 8 1 0 -0.892348 0.501738 1.841391 9 1 0 -1.181081 -1.410778 2.914994 10 1 0 0.515363 -3.008719 0.920267 11 1 0 -1.292687 -2.794644 0.861721 12 1 0 0.852978 -0.761591 -0.342684 13 1 0 1.302901 1.000584 2.878459 14 1 0 2.132469 0.094338 1.533531 15 1 0 1.793590 -2.152252 2.797098 16 1 0 0.959709 -1.284879 4.162999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380789 0.000000 3 C 2.400121 1.379947 0.000000 4 C 3.338876 2.781775 2.324411 0.000000 5 C 2.781775 2.513327 2.785063 1.380789 0.000000 6 C 2.324411 2.785063 3.343478 2.400121 1.379947 7 H 1.074845 2.144375 3.377427 4.190667 3.355329 8 H 2.118283 1.079088 2.117311 3.101054 2.593134 9 H 3.101054 2.593134 3.104446 2.118283 1.079088 10 H 2.679247 3.321438 3.608370 2.642759 2.123907 11 H 2.697266 3.350577 4.188857 3.377771 2.143682 12 H 1.076122 2.123572 2.642000 3.609668 3.325138 13 H 3.377771 2.143682 1.074189 2.697266 3.350577 14 H 2.642759 2.123907 1.075466 2.679247 3.321438 15 H 3.609668 3.325138 2.687377 1.076122 2.123572 16 H 4.190667 3.355329 2.706619 1.074845 2.144375 6 7 8 9 10 6 C 0.000000 7 H 2.706619 0.000000 8 H 3.104446 2.481199 0.000000 9 H 2.117311 3.465831 2.212173 0.000000 10 H 1.075466 3.192446 3.892740 3.067617 0.000000 11 H 1.074189 2.644081 3.462104 2.478604 1.821620 12 H 2.687377 1.820269 3.067955 3.895036 2.599732 13 H 4.188857 4.272133 2.478604 3.462104 4.530921 14 H 3.608370 3.699241 3.067617 3.892740 3.552476 15 H 2.642000 4.537224 3.895036 3.067955 2.426910 16 H 3.377427 5.027573 3.465831 2.481199 3.699241 11 12 13 14 15 11 H 0.000000 12 H 3.191829 0.000000 13 H 5.020764 3.699115 0.000000 14 H 4.530921 2.426910 1.821620 0.000000 15 H 3.699115 3.560466 3.191829 2.599732 0.000000 16 H 4.272133 4.537224 2.644081 3.192446 1.820269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559028 1.573058 -0.202904 2 6 0 0.559028 1.125474 0.472520 3 6 0 1.592354 0.509038 -0.203128 4 6 0 0.559028 -1.573058 -0.202904 5 6 0 -0.559028 -1.125474 0.472520 6 6 0 -1.592354 -0.509038 -0.203128 7 1 0 -1.323880 2.136929 0.299433 8 1 0 0.492698 0.990291 1.541050 9 1 0 -0.492698 -0.990291 1.541050 10 1 0 -1.663730 -0.622113 -1.270249 11 1 0 -2.499702 -0.231321 0.300335 12 1 0 -0.507515 1.706358 -1.269495 13 1 0 2.499702 0.231321 0.300335 14 1 0 1.663730 0.622113 -1.270249 15 1 0 0.507515 -1.706358 -1.269495 16 1 0 1.323880 -2.136929 0.299433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4948159 3.6611391 2.3780774 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 227.7433870647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.580632370 A.U. after 10 cycles Convg = 0.8011D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005895361 -0.001898040 0.010204668 2 6 0.017721669 0.015333391 -0.019678449 3 6 -0.010479897 -0.006596947 0.005085852 4 6 -0.008299499 0.007927264 -0.003281749 5 6 0.011618579 -0.027795573 0.005369032 6 6 -0.003844998 0.012681403 0.001900486 7 1 -0.000136584 -0.002896262 0.003380841 8 1 0.003889571 0.008384723 -0.006553070 9 1 0.001080094 -0.010495573 0.004129334 10 1 -0.001180962 0.000404059 0.000075212 11 1 0.000741703 0.003457825 -0.000503490 12 1 -0.001486695 -0.000391207 0.000737113 13 1 -0.001420620 -0.003169458 0.000834602 14 1 -0.000778142 0.000428064 0.000880255 15 1 -0.000882429 0.001397485 0.000418323 16 1 -0.000646430 0.003228845 -0.002998960 ------------------------------------------------------------------- Cartesian Forces: Max 0.027795573 RMS 0.007701627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013487429 RMS 0.005265172 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 --- 0.04240 0.01648 0.01687 0.01986 0.02656 Eigenvalues --- 0.03755 0.00614 0.04739 0.05672 0.05771 Eigenvalues --- 0.06122 0.06153 0.06774 0.07367 0.07448 Eigenvalues --- 0.07752 0.07773 0.07866 0.07880 0.08623 Eigenvalues --- 0.09087 0.09259 0.13682 0.15149 0.15177 Eigenvalues --- 0.15609 0.17937 0.32724 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34491 0.34597 0.38487 0.40343 0.40667 Eigenvalues --- 0.42590 0.591641000.000001000.000001000.00000 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 0.00056 0.00000 0.00000 -0.00007 0.00000 R6 R7 R8 R9 R10 1 0.45986 0.00000 0.00000 -0.00056 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00007 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.45986 0.01023 -0.03969 -0.03409 0.00081 A5 A6 A7 A8 A9 1 0.01151 -0.01277 -0.08778 -0.01039 0.03904 A10 A11 A12 A13 A14 1 -0.10518 0.03501 0.03229 -0.08890 0.03622 A15 A16 A17 A18 A19 1 -0.10269 0.03969 -0.01023 0.03409 -0.00081 A20 A21 A22 A23 A24 1 -0.01151 0.01277 -0.03904 0.01039 -0.03229 A25 A26 A27 A28 A29 1 0.08890 0.10269 -0.03622 0.08778 -0.03501 A30 D1 D2 D3 D4 1 0.10518 0.22900 0.23289 0.04582 0.04972 D5 D6 D7 D8 D9 1 0.05134 0.23389 0.04754 0.05177 0.23432 D10 D11 D12 D13 D14 1 0.04796 -0.00090 0.02805 0.04856 -0.04847 D15 D16 D17 D18 D19 1 -0.01952 0.00099 -0.02985 -0.00090 0.01961 D20 D21 D22 D23 D24 1 -0.04835 -0.05224 -0.04582 -0.04972 -0.22900 D25 D26 D27 D28 D29 1 -0.23289 -0.04754 -0.23389 -0.04796 -0.23432 D30 D31 D32 D33 D34 1 0.04835 0.05224 0.00090 0.02985 0.04847 D35 D36 D37 D38 D39 1 -0.04856 -0.01961 -0.00099 -0.02805 0.00090 D40 D41 D42 1 0.01952 -0.05134 -0.05177 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9273 Tangent TS vect // Eig F Eigenval 1 R1 0.05424 0.00056 0.00000 0.04240 2 R2 0.00408 0.00000 -0.02169 0.01648 3 R3 0.00300 0.00000 0.00000 0.01687 4 R4 -0.05413 -0.00007 0.00000 0.01986 5 R5 0.00000 0.00000 -0.01449 0.02656 6 R6 0.57749 0.45986 0.00000 0.03755 7 R7 -0.00408 0.00000 -0.00002 0.00614 8 R8 -0.00300 0.00000 -0.00038 0.04739 9 R9 -0.05424 -0.00056 0.00000 0.05672 10 R10 -0.00300 0.00000 0.00034 0.05771 11 R11 -0.00408 0.00000 -0.01123 0.06122 12 R12 0.05413 0.00007 0.00000 0.06153 13 R13 0.00000 0.00000 0.00000 0.06774 14 R14 0.00300 0.00000 -0.00693 0.07367 15 R15 0.00408 0.00000 -0.00307 0.07448 16 R16 -0.57749 -0.45986 0.00000 0.07752 17 A1 -0.02949 0.01023 0.00023 0.07773 18 A2 -0.01246 -0.03969 0.00000 0.07866 19 A3 -0.01969 -0.03409 -0.00005 0.07880 20 A4 0.00017 0.00081 0.00000 0.08623 21 A5 -0.00957 0.01151 0.00543 0.09087 22 A6 0.00941 -0.01277 0.00000 0.09259 23 A7 -0.10944 -0.08778 0.00000 0.13682 24 A8 0.02793 -0.01039 0.00029 0.15149 25 A9 0.01128 0.03904 0.00000 0.15177 26 A10 -0.03806 -0.10518 -0.01176 0.15609 27 A11 -0.00324 0.03501 -0.00003 0.17937 28 A12 0.01882 0.03229 0.00481 0.32724 29 A13 -0.10962 -0.08890 -0.00022 0.34436 30 A14 -0.00344 0.03622 0.00000 0.34436 31 A15 -0.03811 -0.10269 0.00000 0.34436 32 A16 0.01246 0.03969 -0.00052 0.34438 33 A17 0.02949 -0.01023 -0.00037 0.34441 34 A18 0.01969 0.03409 0.00000 0.34441 35 A19 -0.00017 -0.00081 0.00000 0.34441 36 A20 0.00957 -0.01151 -0.00404 0.34491 37 A21 -0.00941 0.01277 0.00000 0.34597 38 A22 -0.01128 -0.03904 0.00000 0.38487 39 A23 -0.02793 0.01039 -0.00012 0.40343 40 A24 -0.01882 -0.03229 -0.00027 0.40667 41 A25 0.10962 0.08890 0.00000 0.42590 42 A26 0.03811 0.10269 0.03698 0.59164 43 A27 0.00344 -0.03622 0.000001000.00000 44 A28 0.10944 0.08778 0.000001000.00000 45 A29 0.00324 -0.03501 0.000001000.00000 46 A30 0.03806 0.10518 0.000001000.00000 47 D1 0.17068 0.22900 0.000001000.00000 48 D2 0.16896 0.23289 0.000001000.00000 49 D3 -0.00352 0.04582 0.000001000.00000 50 D4 -0.00525 0.04972 0.000001000.00000 51 D5 0.06176 0.05134 0.000001000.00000 52 D6 0.17080 0.23389 0.000001000.00000 53 D7 -0.00372 0.04754 0.000001000.00000 54 D8 0.06011 0.05177 0.000001000.00000 55 D9 0.16915 0.23432 0.000001000.00000 56 D10 -0.00537 0.04796 0.000001000.00000 57 D11 -0.00004 -0.00090 0.000001000.00000 58 D12 -0.00917 0.02805 0.000001000.00000 59 D13 0.00161 0.04856 0.000001000.00000 60 D14 -0.00144 -0.04847 0.000001000.00000 61 D15 -0.01058 -0.01952 0.000001000.00000 62 D16 0.00020 0.00099 0.000001000.00000 63 D17 0.00902 -0.02985 0.000001000.00000 64 D18 -0.00012 -0.00090 0.000001000.00000 65 D19 0.01067 0.01961 0.000001000.00000 66 D20 -0.06184 -0.04835 0.000001000.00000 67 D21 -0.06012 -0.05224 0.000001000.00000 68 D22 0.00352 -0.04582 0.000001000.00000 69 D23 0.00525 -0.04972 0.000001000.00000 70 D24 -0.17068 -0.22900 0.000001000.00000 71 D25 -0.16896 -0.23289 0.000001000.00000 72 D26 0.00372 -0.04754 0.000001000.00000 73 D27 -0.17080 -0.23389 0.000001000.00000 74 D28 0.00537 -0.04796 0.000001000.00000 75 D29 -0.16915 -0.23432 0.000001000.00000 76 D30 0.06184 0.04835 0.000001000.00000 77 D31 0.06012 0.05224 0.000001000.00000 78 D32 0.00004 0.00090 0.000001000.00000 79 D33 -0.00902 0.02985 0.000001000.00000 80 D34 0.00144 0.04847 0.000001000.00000 81 D35 -0.00161 -0.04856 0.000001000.00000 82 D36 -0.01067 -0.01961 0.000001000.00000 83 D37 -0.00020 -0.00099 0.000001000.00000 84 D38 0.00917 -0.02805 0.000001000.00000 85 D39 0.00012 0.00090 0.000001000.00000 86 D40 0.01058 0.01952 0.000001000.00000 87 D41 -0.06176 -0.05134 0.000001000.00000 88 D42 -0.06011 -0.05177 0.000001000.00000 RFO step: Lambda0=4.239856318D-02 Lambda=-2.20356198D-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)= 0.04295081 RMS(Int)= 0.00101953 Iteration 2 RMS(Cart)= 0.00155703 RMS(Int)= 0.00020033 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00020032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60931 -0.00831 0.00000 -0.00210 -0.00211 2.60720 R2 2.03116 -0.00174 0.00000 -0.00190 -0.00190 2.02926 R3 2.03358 -0.00151 0.00000 -0.00161 -0.00161 2.03196 R4 2.60772 -0.00792 0.00000 -0.00145 -0.00144 2.60629 R5 2.03918 -0.00446 0.00000 -0.00053 -0.00053 2.03865 R6 4.39250 0.00531 0.00000 -0.10676 -0.10676 4.28574 R7 2.02992 -0.00136 0.00000 -0.00143 -0.00143 2.02849 R8 2.03234 -0.00117 0.00000 -0.00112 -0.00112 2.03121 R9 2.60931 -0.00831 0.00000 -0.00210 -0.00211 2.60720 R10 2.03358 -0.00151 0.00000 -0.00161 -0.00161 2.03196 R11 2.03116 -0.00174 0.00000 -0.00190 -0.00190 2.02926 R12 2.60772 -0.00792 0.00000 -0.00145 -0.00144 2.60629 R13 2.03918 -0.00446 0.00000 -0.00053 -0.00053 2.03865 R14 2.03234 -0.00117 0.00000 -0.00112 -0.00112 2.03121 R15 2.02992 -0.00136 0.00000 -0.00143 -0.00143 2.02849 R16 4.39250 0.00531 0.00000 -0.10676 -0.10676 4.28574 A1 2.11488 -0.00106 0.00000 -0.00215 -0.00238 2.11250 A2 2.07855 0.00002 0.00000 0.00010 0.00062 2.07918 A3 2.01784 0.00114 0.00000 0.00169 0.00141 2.01925 A4 2.10788 0.00655 0.00000 -0.00489 -0.00511 2.10277 A5 2.06600 -0.00396 0.00000 -0.00262 -0.00281 2.06318 A6 2.06564 -0.00397 0.00000 -0.00252 -0.00271 2.06293 A7 1.63805 0.00706 0.00000 0.04352 0.04341 1.68146 A8 2.11592 -0.00102 0.00000 -0.00235 -0.00268 2.11324 A9 2.08122 -0.00011 0.00000 -0.00082 -0.00032 2.08090 A10 1.71517 0.00216 0.00000 0.00127 0.00122 1.71639 A11 1.69489 -0.00910 0.00000 -0.03942 -0.03941 1.65548 A12 2.02214 0.00093 0.00000 0.00037 0.00018 2.02232 A13 1.64051 0.00698 0.00000 0.04247 0.04235 1.68286 A14 1.70333 -0.00951 0.00000 -0.04224 -0.04224 1.66109 A15 1.72503 0.00184 0.00000 -0.00144 -0.00151 1.72352 A16 2.07855 0.00002 0.00000 0.00010 0.00062 2.07918 A17 2.11488 -0.00106 0.00000 -0.00215 -0.00238 2.11250 A18 2.01784 0.00114 0.00000 0.00169 0.00141 2.01925 A19 2.10788 0.00655 0.00000 -0.00489 -0.00511 2.10277 A20 2.06600 -0.00396 0.00000 -0.00262 -0.00281 2.06318 A21 2.06564 -0.00397 0.00000 -0.00252 -0.00271 2.06293 A22 2.08122 -0.00011 0.00000 -0.00082 -0.00032 2.08090 A23 2.11592 -0.00102 0.00000 -0.00235 -0.00268 2.11324 A24 2.02214 0.00093 0.00000 0.00037 0.00018 2.02232 A25 1.64051 0.00698 0.00000 0.04247 0.04235 1.68286 A26 1.72503 0.00184 0.00000 -0.00144 -0.00151 1.72352 A27 1.70333 -0.00951 0.00000 -0.04224 -0.04224 1.66109 A28 1.63805 0.00706 0.00000 0.04352 0.04341 1.68146 A29 1.69489 -0.00910 0.00000 -0.03942 -0.03941 1.65548 A30 1.71517 0.00216 0.00000 0.00127 0.00122 1.71639 D1 -3.03788 -0.00708 0.00000 -0.05127 -0.05129 -3.08917 D2 0.42197 -0.00143 0.00000 -0.01535 -0.01536 0.40660 D3 -0.31200 -0.00653 0.00000 -0.05187 -0.05189 -0.36388 D4 -3.13533 -0.00087 0.00000 -0.01595 -0.01596 3.13189 D5 -1.44925 0.01338 0.00000 0.07559 0.07561 -1.37363 D6 3.05209 0.00654 0.00000 0.04694 0.04696 3.09905 D7 0.30243 0.00691 0.00000 0.05509 0.05511 0.35754 D8 1.37415 0.00773 0.00000 0.03967 0.03968 1.41383 D9 -0.40770 0.00089 0.00000 0.01101 0.01103 -0.39667 D10 3.12583 0.00126 0.00000 0.01916 0.01917 -3.13818 D11 0.00045 -0.00004 0.00000 -0.00020 -0.00021 0.00024 D12 2.09603 -0.00016 0.00000 0.00149 0.00095 2.09698 D13 -2.13602 -0.00088 0.00000 -0.00743 -0.00769 -2.14370 D14 2.13570 0.00081 0.00000 0.00695 0.00726 2.14296 D15 -2.05191 0.00068 0.00000 0.00864 0.00842 -2.04349 D16 -0.00077 -0.00004 0.00000 -0.00027 -0.00022 -0.00098 D17 -2.09609 0.00015 0.00000 -0.00142 -0.00093 -2.09702 D18 -0.00051 0.00002 0.00000 0.00027 0.00023 -0.00028 D19 2.05063 -0.00069 0.00000 -0.00865 -0.00841 2.04223 D20 1.45041 -0.01349 0.00000 -0.07614 -0.07613 1.37428 D21 -1.37293 -0.00784 0.00000 -0.04022 -0.04021 -1.41314 D22 -0.31200 -0.00653 0.00000 -0.05187 -0.05189 -0.36388 D23 -3.13533 -0.00087 0.00000 -0.01595 -0.01596 3.13189 D24 -3.03788 -0.00708 0.00000 -0.05127 -0.05129 -3.08917 D25 0.42197 -0.00143 0.00000 -0.01535 -0.01536 0.40660 D26 0.30243 0.00691 0.00000 0.05509 0.05511 0.35754 D27 3.05209 0.00654 0.00000 0.04694 0.04696 3.09905 D28 3.12583 0.00126 0.00000 0.01916 0.01917 -3.13818 D29 -0.40770 0.00089 0.00000 0.01101 0.01103 -0.39667 D30 1.45041 -0.01349 0.00000 -0.07614 -0.07613 1.37428 D31 -1.37293 -0.00784 0.00000 -0.04022 -0.04021 -1.41314 D32 0.00045 -0.00004 0.00000 -0.00020 -0.00021 0.00024 D33 -2.09609 0.00015 0.00000 -0.00142 -0.00093 -2.09702 D34 2.13570 0.00081 0.00000 0.00695 0.00726 2.14296 D35 -2.13602 -0.00088 0.00000 -0.00743 -0.00769 -2.14370 D36 2.05063 -0.00069 0.00000 -0.00865 -0.00841 2.04223 D37 -0.00077 -0.00004 0.00000 -0.00027 -0.00022 -0.00098 D38 2.09603 -0.00016 0.00000 0.00149 0.00095 2.09698 D39 -0.00051 0.00002 0.00000 0.00027 0.00023 -0.00028 D40 -2.05191 0.00068 0.00000 0.00864 0.00842 -2.04349 D41 -1.44925 0.01338 0.00000 0.07559 0.07561 -1.37363 D42 1.37415 0.00773 0.00000 0.03967 0.03968 1.41383 Item Value Threshold Converged? Maximum Force 0.013487 0.000450 NO RMS Force 0.005265 0.000300 NO Maximum Displacement 0.147321 0.001800 NO RMS Displacement 0.042899 0.001200 NO Predicted change in Energy=-8.697591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058849 -0.521041 0.190069 2 6 0 0.032409 0.275139 1.313128 3 6 0 1.204267 0.330190 2.038301 4 6 0 0.909103 -1.629823 3.140419 5 6 0 -0.302734 -1.950041 2.563872 6 6 0 -0.353782 -2.481153 1.292074 7 1 0 -0.950443 -0.534271 -0.408275 8 1 0 -0.881893 0.579697 1.798025 9 1 0 -1.193663 -1.487833 2.959397 10 1 0 0.523458 -2.948416 0.882853 11 1 0 -1.288017 -2.769772 0.849179 12 1 0 0.842876 -0.825774 -0.310163 13 1 0 1.298544 0.975579 2.890848 14 1 0 2.125402 0.033599 1.570444 15 1 0 1.805523 -2.088847 2.763684 16 1 0 0.962831 -1.260713 4.147395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379671 0.000000 3 C 2.394998 1.379187 0.000000 4 C 3.297104 2.781450 2.267915 0.000000 5 C 2.781450 2.574511 2.783295 1.379671 0.000000 6 C 2.267915 2.783295 3.299700 2.394998 1.379187 7 H 1.073839 2.141114 3.372803 4.153477 3.355233 8 H 2.115314 1.078810 2.114722 3.145102 2.705831 9 H 3.145102 2.705831 3.147013 2.115314 1.078810 10 H 2.590595 3.289008 3.542290 2.642728 2.122539 11 H 2.646142 3.351157 4.151536 3.372921 2.140775 12 H 1.075269 2.122249 2.642373 3.543641 3.291880 13 H 3.372921 2.140775 1.073430 2.646142 3.351157 14 H 2.642728 2.122539 1.074871 2.590595 3.289008 15 H 3.543641 3.291880 2.596042 1.075269 2.122249 16 H 4.153477 3.355233 2.652837 1.073839 2.141114 6 7 8 9 10 6 C 0.000000 7 H 2.652837 0.000000 8 H 3.147013 2.472526 0.000000 9 H 2.114722 3.508511 2.391791 0.000000 10 H 1.074871 3.109259 3.906423 3.064938 0.000000 11 H 1.073430 2.587008 3.504881 2.470889 1.820574 12 H 2.596042 1.819504 3.065067 3.908431 2.455794 13 H 4.151536 4.268700 2.470889 3.504881 4.475549 14 H 3.542290 3.701165 3.064938 3.906423 3.454189 15 H 2.642373 4.480332 3.908431 3.065067 2.433120 16 H 3.372803 4.994243 3.508511 2.472526 3.701165 11 12 13 14 15 11 H 0.000000 12 H 3.108682 0.000000 13 H 4.988623 3.701213 0.000000 14 H 4.475549 2.433120 1.820574 0.000000 15 H 3.701213 3.459852 3.108682 2.455794 0.000000 16 H 4.268700 4.480332 2.587008 3.109259 1.819504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570955 1.546523 -0.200092 2 6 0 0.570955 1.153706 0.467162 3 6 0 1.576566 0.486255 -0.200229 4 6 0 0.570955 -1.546523 -0.200092 5 6 0 -0.570955 -1.153706 0.467162 6 6 0 -1.576566 -0.486255 -0.200229 7 1 0 -1.338180 2.108290 0.298819 8 1 0 0.530784 1.071651 1.542096 9 1 0 -0.530784 -1.071651 1.542096 10 1 0 -1.634069 -0.559172 -1.271081 11 1 0 -2.485420 -0.210427 0.299928 12 1 0 -0.544883 1.641873 -1.270807 13 1 0 2.485420 0.210427 0.299928 14 1 0 1.634069 0.559172 -1.271081 15 1 0 0.544883 -1.641873 -1.270807 16 1 0 1.338180 -2.108290 0.298819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5130216 3.7156018 2.4024630 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.5170252178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.589338294 A.U. after 10 cycles Convg = 0.6281D-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 -0.005980665 -0.003002056 0.008160021 2 6 0.014366424 0.009414719 -0.014401321 3 6 -0.008431492 -0.005707330 0.005770776 4 6 -0.006267016 0.008204221 -0.002186753 5 6 0.010158097 -0.019831435 0.002440564 6 6 -0.004008707 0.010991268 0.000296384 7 1 -0.000224153 -0.001548871 0.001952953 8 1 0.003419215 0.006844872 -0.005507623 9 1 0.001090482 -0.008760352 0.003308217 10 1 -0.001123899 -0.000794067 0.000396693 11 1 0.000274370 0.001842673 -0.000180298 12 1 -0.001013164 0.000626230 -0.000238293 13 1 -0.000867160 -0.001590887 0.000469405 14 1 -0.000258197 0.001381109 0.000277364 15 1 -0.000626775 0.000070330 0.001038102 16 1 -0.000507361 0.001859580 -0.001596189 ------------------------------------------------------------------- Cartesian Forces: Max 0.019831435 RMS 0.005961444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010057235 RMS 0.003841055 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 --- 0.04195 0.01622 0.01669 0.02002 0.02732 Eigenvalues --- 0.03868 0.00606 0.04944 0.05594 0.05802 Eigenvalues --- 0.06237 0.06364 0.06802 0.07170 0.07221 Eigenvalues --- 0.07825 0.07892 0.07900 0.07959 0.08862 Eigenvalues --- 0.08956 0.09283 0.14237 0.14982 0.14995 Eigenvalues --- 0.15566 0.18214 0.32650 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34492 0.34597 0.38475 0.40337 0.40662 Eigenvalues --- 0.42525 0.587641000.000001000.000001000.00000 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 0.00056 0.00000 0.00000 -0.00031 0.00000 R6 R7 R8 R9 R10 1 0.43985 0.00000 0.00000 -0.00056 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00031 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.43985 0.02087 -0.04522 -0.03737 0.00057 A5 A6 A7 A8 A9 1 0.01325 -0.01406 -0.08466 -0.02105 0.04487 A10 A11 A12 A13 A14 1 -0.10624 0.04039 0.03633 -0.08509 0.04147 A15 A16 A17 A18 A19 1 -0.10477 0.04522 -0.02087 0.03737 -0.00057 A20 A21 A22 A23 A24 1 -0.01325 0.01406 -0.04487 0.02105 -0.03633 A25 A26 A27 A28 A29 1 0.08509 0.10477 -0.04147 0.08466 -0.04039 A30 D1 D2 D3 D4 1 0.10624 0.23315 0.23672 0.05476 0.05833 D5 D6 D7 D8 D9 1 0.04840 0.23586 0.05501 0.05024 0.23771 D10 D11 D12 D13 D14 1 0.05685 -0.00068 0.03859 0.06720 -0.06736 D15 D16 D17 D18 D19 1 -0.02810 0.00052 -0.03981 -0.00055 0.02807 D20 D21 D22 D23 D24 1 -0.04679 -0.05036 -0.05476 -0.05833 -0.23315 D25 D26 D27 D28 D29 1 -0.23672 -0.05501 -0.23586 -0.05685 -0.23771 D30 D31 D32 D33 D34 1 0.04679 0.05036 0.00068 0.03981 0.06736 D35 D36 D37 D38 D39 1 -0.06720 -0.02807 -0.00052 -0.03859 0.00055 D40 D41 D42 1 0.02810 -0.04840 -0.05024 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9053 Tangent TS vect // Eig F Eigenval 1 R1 0.05413 0.00056 0.00000 0.04195 2 R2 0.00409 0.00000 0.00000 0.01622 3 R3 0.00300 0.00000 -0.01703 0.01669 4 R4 -0.05407 -0.00031 0.00000 0.02002 5 R5 0.00000 0.00000 -0.01146 0.02732 6 R6 0.57831 0.43985 0.00000 0.03868 7 R7 -0.00408 0.00000 0.00001 0.00606 8 R8 -0.00300 0.00000 -0.00031 0.04944 9 R9 -0.05413 -0.00056 0.00000 0.05594 10 R10 -0.00300 0.00000 0.00021 0.05802 11 R11 -0.00409 0.00000 0.00000 0.06237 12 R12 0.05407 0.00031 -0.00731 0.06364 13 R13 0.00000 0.00000 0.00000 0.06802 14 R14 0.00300 0.00000 -0.00196 0.07170 15 R15 0.00408 0.00000 0.00659 0.07221 16 R16 -0.57831 -0.43985 0.00000 0.07825 17 A1 -0.03176 0.02087 0.00000 0.07892 18 A2 -0.01124 -0.04522 -0.00037 0.07900 19 A3 -0.01884 -0.03737 -0.00144 0.07959 20 A4 0.00012 0.00057 0.00000 0.08862 21 A5 -0.00918 0.01325 0.00000 0.08956 22 A6 0.00907 -0.01406 0.00364 0.09283 23 A7 -0.10926 -0.08466 0.00000 0.14237 24 A8 0.03068 -0.02105 0.00016 0.14982 25 A9 0.01046 0.04487 0.00000 0.14995 26 A10 -0.03864 -0.10624 -0.00764 0.15566 27 A11 -0.00298 0.04039 -0.00002 0.18214 28 A12 0.01824 0.03633 0.00405 0.32650 29 A13 -0.10933 -0.08509 -0.00009 0.34436 30 A14 -0.00312 0.04147 0.00000 0.34436 31 A15 -0.03870 -0.10477 0.00000 0.34436 32 A16 0.01124 0.04522 -0.00049 0.34438 33 A17 0.03176 -0.02087 -0.00023 0.34441 34 A18 0.01884 0.03737 0.00000 0.34441 35 A19 -0.00012 -0.00057 0.00000 0.34441 36 A20 0.00918 -0.01325 -0.00229 0.34492 37 A21 -0.00907 0.01406 0.00000 0.34597 38 A22 -0.01046 -0.04487 0.00000 0.38475 39 A23 -0.03068 0.02105 0.00043 0.40337 40 A24 -0.01824 -0.03633 0.00207 0.40662 41 A25 0.10933 0.08509 0.00000 0.42525 42 A26 0.03870 0.10477 0.02599 0.58764 43 A27 0.00312 -0.04147 0.000001000.00000 44 A28 0.10926 0.08466 0.000001000.00000 45 A29 0.00298 -0.04039 0.000001000.00000 46 A30 0.03864 0.10624 0.000001000.00000 47 D1 0.17013 0.23315 0.000001000.00000 48 D2 0.16829 0.23672 0.000001000.00000 49 D3 -0.00384 0.05476 0.000001000.00000 50 D4 -0.00568 0.05833 0.000001000.00000 51 D5 0.06126 0.04840 0.000001000.00000 52 D6 0.17023 0.23586 0.000001000.00000 53 D7 -0.00398 0.05501 0.000001000.00000 54 D8 0.05947 0.05024 0.000001000.00000 55 D9 0.16844 0.23771 0.000001000.00000 56 D10 -0.00576 0.05685 0.000001000.00000 57 D11 -0.00004 -0.00068 0.000001000.00000 58 D12 -0.00772 0.03859 0.000001000.00000 59 D13 0.00398 0.06720 0.000001000.00000 60 D14 -0.00388 -0.06736 0.000001000.00000 61 D15 -0.01156 -0.02810 0.000001000.00000 62 D16 0.00014 0.00052 0.000001000.00000 63 D17 0.00762 -0.03981 0.000001000.00000 64 D18 -0.00007 -0.00055 0.000001000.00000 65 D19 0.01164 0.02807 0.000001000.00000 66 D20 -0.06131 -0.04679 0.000001000.00000 67 D21 -0.05948 -0.05036 0.000001000.00000 68 D22 0.00384 -0.05476 0.000001000.00000 69 D23 0.00568 -0.05833 0.000001000.00000 70 D24 -0.17013 -0.23315 0.000001000.00000 71 D25 -0.16829 -0.23672 0.000001000.00000 72 D26 0.00398 -0.05501 0.000001000.00000 73 D27 -0.17023 -0.23586 0.000001000.00000 74 D28 0.00576 -0.05685 0.000001000.00000 75 D29 -0.16844 -0.23771 0.000001000.00000 76 D30 0.06131 0.04679 0.000001000.00000 77 D31 0.05948 0.05036 0.000001000.00000 78 D32 0.00004 0.00068 0.000001000.00000 79 D33 -0.00762 0.03981 0.000001000.00000 80 D34 0.00388 0.06736 0.000001000.00000 81 D35 -0.00398 -0.06720 0.000001000.00000 82 D36 -0.01164 -0.02807 0.000001000.00000 83 D37 -0.00014 -0.00052 0.000001000.00000 84 D38 0.00772 -0.03859 0.000001000.00000 85 D39 0.00007 0.00055 0.000001000.00000 86 D40 0.01156 0.02810 0.000001000.00000 87 D41 -0.06126 -0.04840 0.000001000.00000 88 D42 -0.05947 -0.05024 0.000001000.00000 RFO step: Lambda0=4.194822675D-02 Lambda=-1.51215502D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.03969345 RMS(Int)= 0.00095425 Iteration 2 RMS(Cart)= 0.00146782 RMS(Int)= 0.00019209 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00019209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60720 -0.00481 0.00000 0.00096 0.00095 2.60815 R2 2.02926 -0.00088 0.00000 -0.00078 -0.00078 2.02848 R3 2.03196 -0.00092 0.00000 -0.00117 -0.00117 2.03079 R4 2.60629 -0.00459 0.00000 0.00136 0.00136 2.60765 R5 2.03865 -0.00344 0.00000 -0.00076 -0.00076 2.03790 R6 4.28574 0.00369 0.00000 -0.10451 -0.10451 4.18123 R7 2.02849 -0.00066 0.00000 -0.00045 -0.00045 2.02804 R8 2.03121 -0.00072 0.00000 -0.00085 -0.00085 2.03036 R9 2.60720 -0.00481 0.00000 0.00096 0.00095 2.60815 R10 2.03196 -0.00092 0.00000 -0.00117 -0.00117 2.03079 R11 2.02926 -0.00088 0.00000 -0.00078 -0.00078 2.02848 R12 2.60629 -0.00459 0.00000 0.00136 0.00136 2.60765 R13 2.03865 -0.00344 0.00000 -0.00076 -0.00076 2.03790 R14 2.03121 -0.00072 0.00000 -0.00085 -0.00085 2.03036 R15 2.02849 -0.00066 0.00000 -0.00045 -0.00045 2.02804 R16 4.28574 0.00369 0.00000 -0.10451 -0.10451 4.18123 A1 2.11250 -0.00086 0.00000 -0.00295 -0.00331 2.10919 A2 2.07918 0.00003 0.00000 -0.00144 -0.00107 2.07811 A3 2.01925 0.00056 0.00000 -0.00176 -0.00186 2.01739 A4 2.10277 0.00542 0.00000 -0.00202 -0.00224 2.10053 A5 2.06318 -0.00322 0.00000 -0.00325 -0.00333 2.05985 A6 2.06293 -0.00322 0.00000 -0.00319 -0.00326 2.05967 A7 1.68146 0.00487 0.00000 0.04120 0.04084 1.72230 A8 2.11324 -0.00086 0.00000 -0.00317 -0.00364 2.10959 A9 2.08090 -0.00004 0.00000 -0.00206 -0.00174 2.07916 A10 1.71639 0.00221 0.00000 0.00747 0.00754 1.72392 A11 1.65548 -0.00615 0.00000 -0.02975 -0.02964 1.62584 A12 2.02232 0.00043 0.00000 -0.00287 -0.00293 2.01939 A13 1.68286 0.00485 0.00000 0.04067 0.04031 1.72316 A14 1.66109 -0.00643 0.00000 -0.03222 -0.03211 1.62898 A15 1.72352 0.00194 0.00000 0.00474 0.00479 1.72831 A16 2.07918 0.00003 0.00000 -0.00144 -0.00107 2.07811 A17 2.11250 -0.00086 0.00000 -0.00295 -0.00331 2.10919 A18 2.01925 0.00056 0.00000 -0.00176 -0.00186 2.01739 A19 2.10277 0.00542 0.00000 -0.00202 -0.00224 2.10053 A20 2.06318 -0.00322 0.00000 -0.00325 -0.00333 2.05985 A21 2.06293 -0.00322 0.00000 -0.00319 -0.00326 2.05967 A22 2.08090 -0.00004 0.00000 -0.00206 -0.00174 2.07916 A23 2.11324 -0.00086 0.00000 -0.00317 -0.00364 2.10959 A24 2.02232 0.00043 0.00000 -0.00287 -0.00293 2.01939 A25 1.68286 0.00485 0.00000 0.04067 0.04031 1.72316 A26 1.72352 0.00194 0.00000 0.00474 0.00479 1.72831 A27 1.66109 -0.00643 0.00000 -0.03222 -0.03211 1.62898 A28 1.68146 0.00487 0.00000 0.04120 0.04084 1.72230 A29 1.65548 -0.00615 0.00000 -0.02975 -0.02964 1.62584 A30 1.71639 0.00221 0.00000 0.00747 0.00754 1.72392 D1 -3.08917 -0.00482 0.00000 -0.04230 -0.04241 -3.13157 D2 0.40660 -0.00091 0.00000 -0.01504 -0.01508 0.39153 D3 -0.36388 -0.00541 0.00000 -0.05956 -0.05957 -0.42345 D4 3.13189 -0.00151 0.00000 -0.03230 -0.03224 3.09965 D5 -1.37363 0.01001 0.00000 0.07330 0.07339 -1.30024 D6 3.09905 0.00443 0.00000 0.03851 0.03863 3.13768 D7 0.35754 0.00569 0.00000 0.06235 0.06236 0.41990 D8 1.41383 0.00611 0.00000 0.04603 0.04606 1.45989 D9 -0.39667 0.00053 0.00000 0.01124 0.01129 -0.38538 D10 -3.13818 0.00179 0.00000 0.03508 0.03502 -3.10316 D11 0.00024 -0.00002 0.00000 -0.00009 -0.00010 0.00014 D12 2.09698 -0.00034 0.00000 -0.00053 -0.00094 2.09604 D13 -2.14370 -0.00082 0.00000 -0.00854 -0.00890 -2.15261 D14 2.14296 0.00079 0.00000 0.00845 0.00885 2.15181 D15 -2.04349 0.00047 0.00000 0.00801 0.00801 -2.03548 D16 -0.00098 -0.00001 0.00000 0.00000 0.00005 -0.00093 D17 -2.09702 0.00032 0.00000 0.00060 0.00097 -2.09605 D18 -0.00028 0.00001 0.00000 0.00016 0.00013 -0.00015 D19 2.04223 -0.00047 0.00000 -0.00785 -0.00783 2.03439 D20 1.37428 -0.01006 0.00000 -0.07359 -0.07367 1.30060 D21 -1.41314 -0.00615 0.00000 -0.04633 -0.04635 -1.45948 D22 -0.36388 -0.00541 0.00000 -0.05956 -0.05957 -0.42345 D23 3.13189 -0.00151 0.00000 -0.03230 -0.03224 3.09965 D24 -3.08917 -0.00482 0.00000 -0.04230 -0.04241 -3.13157 D25 0.40660 -0.00091 0.00000 -0.01504 -0.01508 0.39153 D26 0.35754 0.00569 0.00000 0.06235 0.06236 0.41990 D27 3.09905 0.00443 0.00000 0.03851 0.03863 3.13768 D28 -3.13818 0.00179 0.00000 0.03508 0.03502 -3.10316 D29 -0.39667 0.00053 0.00000 0.01124 0.01129 -0.38538 D30 1.37428 -0.01006 0.00000 -0.07359 -0.07367 1.30060 D31 -1.41314 -0.00615 0.00000 -0.04633 -0.04635 -1.45948 D32 0.00024 -0.00002 0.00000 -0.00009 -0.00010 0.00014 D33 -2.09702 0.00032 0.00000 0.00060 0.00097 -2.09605 D34 2.14296 0.00079 0.00000 0.00845 0.00885 2.15181 D35 -2.14370 -0.00082 0.00000 -0.00854 -0.00890 -2.15261 D36 2.04223 -0.00047 0.00000 -0.00785 -0.00783 2.03439 D37 -0.00098 -0.00001 0.00000 0.00000 0.00005 -0.00093 D38 2.09698 -0.00034 0.00000 -0.00053 -0.00094 2.09604 D39 -0.00028 0.00001 0.00000 0.00016 0.00013 -0.00015 D40 -2.04349 0.00047 0.00000 0.00801 0.00801 -2.03548 D41 -1.37363 0.01001 0.00000 0.07330 0.07339 -1.30024 D42 1.41383 0.00611 0.00000 0.04603 0.04606 1.45989 Item Value Threshold Converged? Maximum Force 0.010057 0.000450 NO RMS Force 0.003841 0.000300 NO Maximum Displacement 0.154205 0.001800 NO RMS Displacement 0.039589 0.001200 NO Predicted change in Energy=-6.250529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065119 -0.542868 0.205068 2 6 0 0.044468 0.295826 1.295693 3 6 0 1.197542 0.307023 2.053610 4 6 0 0.909289 -1.605412 3.128387 5 6 0 -0.298188 -1.977781 2.573209 6 6 0 -0.353193 -2.455379 1.279757 7 1 0 -0.954820 -0.551493 -0.395430 8 1 0 -0.864256 0.656471 1.750798 9 1 0 -1.199933 -1.569435 3.001081 10 1 0 0.525225 -2.898620 0.848136 11 1 0 -1.287044 -2.750632 0.841026 12 1 0 0.829251 -0.880955 -0.285513 13 1 0 1.293086 0.958344 2.901189 14 1 0 2.120177 -0.014728 1.606847 15 1 0 1.816033 -2.032343 2.740553 16 1 0 0.962516 -1.241498 4.136838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380174 0.000000 3 C 2.394523 1.379908 0.000000 4 C 3.259489 2.778739 2.212610 0.000000 5 C 2.778739 2.630352 2.779842 1.380174 0.000000 6 C 2.212610 2.779842 3.261057 2.394523 1.379908 7 H 1.073424 2.139258 3.371574 4.123462 3.358315 8 H 2.113366 1.078408 2.113012 3.187370 2.817105 9 H 3.187370 2.817105 3.188523 2.113366 1.078408 10 H 2.512291 3.261276 3.490175 2.649422 2.121751 11 H 2.602261 3.355675 4.122230 3.371562 2.139064 12 H 1.074649 2.121535 2.649231 3.490839 3.262888 13 H 3.371562 2.139064 1.073190 2.602261 3.355675 14 H 2.649422 2.121751 1.074419 2.512291 3.261276 15 H 3.490839 3.262888 2.515364 1.074649 2.121535 16 H 4.123462 3.358315 2.606336 1.073424 2.139258 6 7 8 9 10 6 C 0.000000 7 H 2.606336 0.000000 8 H 3.188523 2.464482 0.000000 9 H 2.113012 3.554233 2.574984 0.000000 10 H 1.074419 3.040723 3.922260 3.062363 0.000000 11 H 1.073190 2.544682 3.551730 2.463463 1.818315 12 H 2.515364 1.817564 3.062386 3.923428 2.334216 13 H 4.122230 4.266191 2.463463 3.551730 4.436305 14 H 3.490175 3.708482 3.062363 3.922260 3.381766 15 H 2.649231 4.439024 3.923428 3.062386 2.449054 16 H 3.371574 4.969279 3.554233 2.464482 3.708482 11 12 13 14 15 11 H 0.000000 12 H 3.040310 0.000000 13 H 4.965667 3.708535 0.000000 14 H 4.436305 2.449054 1.818315 0.000000 15 H 3.708535 3.384747 3.040310 2.334216 0.000000 16 H 4.266191 4.439024 2.544682 3.040723 1.817564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583062 1.521876 -0.195901 2 6 0 0.583062 1.178867 0.457843 3 6 0 1.563862 0.461473 -0.196008 4 6 0 0.583062 -1.521876 -0.195901 5 6 0 -0.583062 -1.178867 0.457843 6 6 0 -1.563862 -0.461473 -0.196008 7 1 0 -1.347314 2.087625 0.302181 8 1 0 0.570987 1.153954 1.535895 9 1 0 -0.570987 -1.153954 1.535895 10 1 0 -1.614555 -0.502294 -1.268454 11 1 0 -2.475289 -0.193400 0.303166 12 1 0 -0.579706 1.589990 -1.268384 13 1 0 2.475289 0.193400 0.303166 14 1 0 1.614555 0.502294 -1.268454 15 1 0 0.579706 -1.589990 -1.268384 16 1 0 1.347314 -2.087625 0.302181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5256876 3.7688042 2.4202682 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.1661519431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.595560507 A.U. after 10 cycles Convg = 0.5565D-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 -0.005166278 -0.002383963 0.006386006 2 6 0.011125592 0.004997085 -0.010026245 3 6 -0.006813157 -0.004089937 0.004791909 4 6 -0.005083117 0.006737363 -0.001387314 5 6 0.008465858 -0.013318495 0.000471376 6 6 -0.003640461 0.008530079 0.000306383 7 1 -0.000180554 -0.000509939 0.000992790 8 1 0.002958688 0.005333208 -0.004487106 9 1 0.001105162 -0.007059317 0.002505142 10 1 -0.000978574 -0.001686124 0.000672901 11 1 0.000023612 0.000732874 0.000137455 12 1 -0.000566227 0.001415854 -0.000958520 13 1 -0.000523817 -0.000520414 0.000106497 14 1 0.000145761 0.002039859 -0.000266733 15 1 -0.000421077 -0.000996499 0.001440034 16 1 -0.000451412 0.000778364 -0.000684576 ------------------------------------------------------------------- Cartesian Forces: Max 0.013318495 RMS 0.004449730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007028800 RMS 0.002735331 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 --- 0.04141 0.01554 0.01713 0.02013 0.02756 Eigenvalues --- 0.03968 0.00600 0.05102 0.05516 0.05892 Eigenvalues --- 0.06298 0.06515 0.06767 0.06919 0.07153 Eigenvalues --- 0.07905 0.07974 0.08022 0.08069 0.08714 Eigenvalues --- 0.09135 0.09485 0.14787 0.14852 0.14855 Eigenvalues --- 0.15560 0.18508 0.32567 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34493 0.34597 0.38464 0.40352 0.40623 Eigenvalues --- 0.42438 0.584441000.000001000.000001000.00000 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 0.00046 0.00000 0.00000 -0.00047 0.00000 R6 R7 R8 R9 R10 1 0.41345 0.00000 0.00000 -0.00046 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00047 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.41345 0.03118 -0.05158 -0.04066 0.00041 A5 A6 A7 A8 A9 1 0.01463 -0.01494 -0.08042 -0.03166 0.05200 A10 A11 A12 A13 A14 1 -0.10731 0.04743 0.04036 -0.07991 0.04853 A15 A16 A17 A18 A19 1 -0.10647 0.05158 -0.03118 0.04066 -0.00041 A20 A21 A22 A23 A24 1 -0.01463 0.01494 -0.05200 0.03166 -0.04036 A25 A26 A27 A28 A29 1 0.07991 0.10647 -0.04853 0.08042 -0.04743 A30 D1 D2 D3 D4 1 0.10731 0.23694 0.23987 0.06681 0.06974 D5 D6 D7 D8 D9 1 0.04411 0.23771 0.06480 0.04749 0.24109 D10 D11 D12 D13 D14 1 0.06818 -0.00031 0.05025 0.08649 -0.08695 D15 D16 D17 D18 D19 1 -0.03639 -0.00016 -0.05115 -0.00059 0.03565 D20 D21 D22 D23 D24 1 -0.04447 -0.04740 -0.06681 -0.06974 -0.23694 D25 D26 D27 D28 D29 1 -0.23987 -0.06480 -0.23771 -0.06818 -0.24109 D30 D31 D32 D33 D34 1 0.04447 0.04740 0.00031 0.05115 0.08695 D35 D36 D37 D38 D39 1 -0.08649 -0.03565 0.00016 -0.05025 0.00059 D40 D41 D42 1 0.03639 -0.04411 -0.04749 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8744 Tangent TS vect // Eig F Eigenval 1 R1 0.05395 0.00046 0.00000 0.04141 2 R2 0.00409 0.00000 0.00000 0.01554 3 R3 0.00300 0.00000 -0.01241 0.01713 4 R4 -0.05392 -0.00047 0.00000 0.02013 5 R5 0.00000 0.00000 -0.00798 0.02756 6 R6 0.57933 0.41345 0.00000 0.03968 7 R7 -0.00409 0.00000 0.00001 0.00600 8 R8 -0.00300 0.00000 -0.00022 0.05102 9 R9 -0.05395 -0.00046 0.00000 0.05516 10 R10 -0.00300 0.00000 0.00011 0.05892 11 R11 -0.00409 0.00000 0.00000 0.06298 12 R12 0.05392 0.00047 -0.00252 0.06515 13 R13 0.00000 0.00000 0.00000 0.06767 14 R14 0.00300 0.00000 0.00001 0.06919 15 R15 0.00409 0.00000 0.00556 0.07153 16 R16 -0.57933 -0.41345 0.00000 0.07905 17 A1 -0.03483 0.03118 0.00000 0.07974 18 A2 -0.01104 -0.05158 -0.00054 0.08022 19 A3 -0.01867 -0.04066 -0.00189 0.08069 20 A4 0.00008 0.00041 0.00000 0.08714 21 A5 -0.00863 0.01463 0.00000 0.09135 22 A6 0.00856 -0.01494 0.00234 0.09485 23 A7 -0.10918 -0.08042 0.00000 0.14787 24 A8 0.03417 -0.03166 0.00000 0.14852 25 A9 0.01059 0.05200 0.00009 0.14855 26 A10 -0.03939 -0.10731 -0.00500 0.15560 27 A11 -0.00263 0.04743 -0.00002 0.18508 28 A12 0.01832 0.04036 0.00325 0.32567 29 A13 -0.10922 -0.07991 -0.00005 0.34436 30 A14 -0.00272 0.04853 0.00000 0.34436 31 A15 -0.03942 -0.10647 0.00000 0.34436 32 A16 0.01104 0.05158 -0.00029 0.34438 33 A17 0.03483 -0.03118 -0.00013 0.34441 34 A18 0.01867 0.04066 0.00000 0.34441 35 A19 -0.00008 -0.00041 0.00000 0.34441 36 A20 0.00863 -0.01463 -0.00116 0.34493 37 A21 -0.00856 0.01494 0.00000 0.34597 38 A22 -0.01059 -0.05200 0.00000 0.38464 39 A23 -0.03417 0.03166 0.00067 0.40352 40 A24 -0.01832 -0.04036 0.00246 0.40623 41 A25 0.10922 0.07991 0.00000 0.42438 42 A26 0.03942 0.10647 0.01872 0.58444 43 A27 0.00272 -0.04853 0.000001000.00000 44 A28 0.10918 0.08042 0.000001000.00000 45 A29 0.00263 -0.04743 0.000001000.00000 46 A30 0.03939 0.10731 0.000001000.00000 47 D1 0.16924 0.23694 0.000001000.00000 48 D2 0.16739 0.23987 0.000001000.00000 49 D3 -0.00418 0.06681 0.000001000.00000 50 D4 -0.00604 0.06974 0.000001000.00000 51 D5 0.06031 0.04411 0.000001000.00000 52 D6 0.16930 0.23771 0.000001000.00000 53 D7 -0.00428 0.06480 0.000001000.00000 54 D8 0.05849 0.04749 0.000001000.00000 55 D9 0.16749 0.24109 0.000001000.00000 56 D10 -0.00609 0.06818 0.000001000.00000 57 D11 -0.00003 -0.00031 0.000001000.00000 58 D12 -0.00637 0.05025 0.000001000.00000 59 D13 0.00647 0.08649 0.000001000.00000 60 D14 -0.00641 -0.08695 0.000001000.00000 61 D15 -0.01274 -0.03639 0.000001000.00000 62 D16 0.00009 -0.00016 0.000001000.00000 63 D17 0.00630 -0.05115 0.000001000.00000 64 D18 -0.00003 -0.00059 0.000001000.00000 65 D19 0.01280 0.03565 0.000001000.00000 66 D20 -0.06034 -0.04447 0.000001000.00000 67 D21 -0.05849 -0.04740 0.000001000.00000 68 D22 0.00418 -0.06681 0.000001000.00000 69 D23 0.00604 -0.06974 0.000001000.00000 70 D24 -0.16924 -0.23694 0.000001000.00000 71 D25 -0.16739 -0.23987 0.000001000.00000 72 D26 0.00428 -0.06480 0.000001000.00000 73 D27 -0.16930 -0.23771 0.000001000.00000 74 D28 0.00609 -0.06818 0.000001000.00000 75 D29 -0.16749 -0.24109 0.000001000.00000 76 D30 0.06034 0.04447 0.000001000.00000 77 D31 0.05849 0.04740 0.000001000.00000 78 D32 0.00003 0.00031 0.000001000.00000 79 D33 -0.00630 0.05115 0.000001000.00000 80 D34 0.00641 0.08695 0.000001000.00000 81 D35 -0.00647 -0.08649 0.000001000.00000 82 D36 -0.01280 -0.03565 0.000001000.00000 83 D37 -0.00009 0.00016 0.000001000.00000 84 D38 0.00637 -0.05025 0.000001000.00000 85 D39 0.00003 0.00059 0.000001000.00000 86 D40 0.01274 0.03639 0.000001000.00000 87 D41 -0.06031 -0.04411 0.000001000.00000 88 D42 -0.05849 -0.04749 0.000001000.00000 RFO step: Lambda0=4.140866627D-02 Lambda=-8.99666277D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.03470785 RMS(Int)= 0.00087505 Iteration 2 RMS(Cart)= 0.00132346 RMS(Int)= 0.00019559 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00019559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60815 -0.00311 0.00000 0.00153 0.00153 2.60968 R2 2.02848 -0.00040 0.00000 -0.00017 -0.00017 2.02831 R3 2.03079 -0.00048 0.00000 -0.00068 -0.00068 2.03011 R4 2.60765 -0.00298 0.00000 0.00179 0.00179 2.60944 R5 2.03790 -0.00260 0.00000 -0.00044 -0.00044 2.03746 R6 4.18123 0.00362 0.00000 -0.09267 -0.09268 4.08855 R7 2.02804 -0.00028 0.00000 0.00007 0.00007 2.02811 R8 2.03036 -0.00037 0.00000 -0.00046 -0.00047 2.02989 R9 2.60815 -0.00311 0.00000 0.00153 0.00153 2.60968 R10 2.03079 -0.00048 0.00000 -0.00068 -0.00068 2.03011 R11 2.02848 -0.00040 0.00000 -0.00017 -0.00017 2.02831 R12 2.60765 -0.00298 0.00000 0.00179 0.00179 2.60944 R13 2.03790 -0.00260 0.00000 -0.00044 -0.00044 2.03746 R14 2.03036 -0.00037 0.00000 -0.00046 -0.00047 2.02989 R15 2.02804 -0.00028 0.00000 0.00007 0.00007 2.02811 R16 4.18123 0.00362 0.00000 -0.09268 -0.09268 4.08855 A1 2.10919 -0.00076 0.00000 -0.00520 -0.00569 2.10350 A2 2.07811 -0.00005 0.00000 -0.00330 -0.00323 2.07487 A3 2.01739 0.00023 0.00000 -0.00465 -0.00473 2.01266 A4 2.10053 0.00417 0.00000 -0.00258 -0.00279 2.09774 A5 2.05985 -0.00242 0.00000 -0.00211 -0.00212 2.05773 A6 2.05967 -0.00242 0.00000 -0.00206 -0.00206 2.05761 A7 1.72230 0.00307 0.00000 0.03800 0.03760 1.75990 A8 2.10959 -0.00077 0.00000 -0.00543 -0.00603 2.10356 A9 2.07916 -0.00010 0.00000 -0.00378 -0.00377 2.07539 A10 1.72392 0.00206 0.00000 0.01187 0.01200 1.73593 A11 1.62584 -0.00358 0.00000 -0.01556 -0.01541 1.61043 A12 2.01939 0.00015 0.00000 -0.00557 -0.00568 2.01371 A13 1.72316 0.00306 0.00000 0.03764 0.03722 1.76039 A14 1.62898 -0.00375 0.00000 -0.01751 -0.01736 1.61163 A15 1.72831 0.00188 0.00000 0.00941 0.00955 1.73786 A16 2.07811 -0.00005 0.00000 -0.00329 -0.00323 2.07487 A17 2.10919 -0.00076 0.00000 -0.00520 -0.00569 2.10350 A18 2.01739 0.00023 0.00000 -0.00465 -0.00473 2.01266 A19 2.10053 0.00417 0.00000 -0.00258 -0.00279 2.09774 A20 2.05985 -0.00242 0.00000 -0.00211 -0.00212 2.05773 A21 2.05967 -0.00242 0.00000 -0.00206 -0.00206 2.05761 A22 2.07916 -0.00010 0.00000 -0.00378 -0.00377 2.07539 A23 2.10959 -0.00077 0.00000 -0.00543 -0.00603 2.10356 A24 2.01939 0.00015 0.00000 -0.00557 -0.00568 2.01371 A25 1.72316 0.00306 0.00000 0.03764 0.03722 1.76039 A26 1.72831 0.00188 0.00000 0.00942 0.00955 1.73786 A27 1.62898 -0.00375 0.00000 -0.01751 -0.01736 1.61163 A28 1.72230 0.00307 0.00000 0.03801 0.03760 1.75990 A29 1.62584 -0.00358 0.00000 -0.01557 -0.01541 1.61043 A30 1.72392 0.00206 0.00000 0.01187 0.01200 1.73593 D1 -3.13157 -0.00297 0.00000 -0.03460 -0.03478 3.11683 D2 0.39153 -0.00048 0.00000 -0.01463 -0.01473 0.37680 D3 -0.42345 -0.00443 0.00000 -0.07012 -0.07009 -0.49355 D4 3.09965 -0.00194 0.00000 -0.05016 -0.05004 3.04960 D5 -1.30024 0.00701 0.00000 0.06915 0.06926 -1.23098 D6 3.13768 0.00273 0.00000 0.03133 0.03153 -3.11397 D7 0.41990 0.00460 0.00000 0.07234 0.07230 0.49219 D8 1.45989 0.00452 0.00000 0.04917 0.04919 1.50908 D9 -0.38538 0.00024 0.00000 0.01136 0.01147 -0.37391 D10 -3.10316 0.00211 0.00000 0.05236 0.05224 -3.05093 D11 0.00014 -0.00001 0.00000 -0.00006 -0.00007 0.00007 D12 2.09604 -0.00038 0.00000 -0.00125 -0.00150 2.09454 D13 -2.15261 -0.00065 0.00000 -0.00826 -0.00863 -2.16124 D14 2.15181 0.00064 0.00000 0.00842 0.00881 2.16063 D15 -2.03548 0.00027 0.00000 0.00723 0.00738 -2.02809 D16 -0.00093 0.00001 0.00000 0.00022 0.00025 -0.00068 D17 -2.09605 0.00036 0.00000 0.00126 0.00148 -2.09456 D18 -0.00015 0.00000 0.00000 0.00007 0.00005 -0.00010 D19 2.03439 -0.00027 0.00000 -0.00694 -0.00708 2.02731 D20 1.30060 -0.00703 0.00000 -0.06933 -0.06943 1.23118 D21 -1.45948 -0.00454 0.00000 -0.04937 -0.04938 -1.50886 D22 -0.42345 -0.00443 0.00000 -0.07012 -0.07009 -0.49355 D23 3.09965 -0.00194 0.00000 -0.05016 -0.05004 3.04960 D24 -3.13157 -0.00297 0.00000 -0.03460 -0.03478 3.11683 D25 0.39153 -0.00048 0.00000 -0.01464 -0.01473 0.37680 D26 0.41990 0.00460 0.00000 0.07234 0.07230 0.49219 D27 3.13768 0.00273 0.00000 0.03133 0.03153 -3.11397 D28 -3.10316 0.00211 0.00000 0.05236 0.05224 -3.05093 D29 -0.38538 0.00024 0.00000 0.01135 0.01147 -0.37391 D30 1.30060 -0.00703 0.00000 -0.06933 -0.06943 1.23118 D31 -1.45948 -0.00454 0.00000 -0.04937 -0.04938 -1.50886 D32 0.00014 -0.00001 0.00000 -0.00006 -0.00007 0.00007 D33 -2.09605 0.00036 0.00000 0.00126 0.00148 -2.09456 D34 2.15181 0.00064 0.00000 0.00842 0.00881 2.16063 D35 -2.15261 -0.00065 0.00000 -0.00826 -0.00863 -2.16124 D36 2.03439 -0.00027 0.00000 -0.00694 -0.00708 2.02731 D37 -0.00093 0.00001 0.00000 0.00022 0.00025 -0.00068 D38 2.09604 -0.00038 0.00000 -0.00125 -0.00150 2.09454 D39 -0.00015 0.00000 0.00000 0.00007 0.00005 -0.00010 D40 -2.03548 0.00027 0.00000 0.00723 0.00738 -2.02809 D41 -1.30024 0.00701 0.00000 0.06915 0.06926 -1.23098 D42 1.45989 0.00452 0.00000 0.04917 0.04919 1.50908 Item Value Threshold Converged? Maximum Force 0.007029 0.000450 NO RMS Force 0.002735 0.000300 NO Maximum Displacement 0.157899 0.001800 NO RMS Displacement 0.034603 0.001200 NO Predicted change in Energy=-4.050496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071356 -0.562011 0.218705 2 6 0 0.058362 0.314466 1.277987 3 6 0 1.190923 0.286821 2.067481 4 6 0 0.908817 -1.583420 3.118021 5 6 0 -0.291476 -2.005173 2.580866 6 6 0 -0.353347 -2.432300 1.269189 7 1 0 -0.959162 -0.560484 -0.384490 8 1 0 -0.841538 0.730907 1.701332 9 1 0 -1.201178 -1.652991 3.040075 10 1 0 0.522357 -2.864748 0.822001 11 1 0 -1.287969 -2.737251 0.838720 12 1 0 0.815722 -0.919744 -0.270392 13 1 0 1.286278 0.948247 2.907267 14 1 0 2.116687 -0.045900 1.636083 15 1 0 1.823318 -1.990902 2.728478 16 1 0 0.958597 -1.228998 4.129927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380983 0.000000 3 C 2.394125 1.380855 0.000000 4 C 3.226461 2.776863 2.163566 0.000000 5 C 2.776863 2.683393 2.777464 1.380983 0.000000 6 C 2.163566 2.777464 3.227330 2.394125 1.380855 7 H 1.073334 2.136521 3.369415 4.099186 3.365451 8 H 2.112580 1.078176 2.112386 3.229065 2.926137 9 H 3.229065 2.926137 3.229699 2.112580 1.078176 10 H 2.453377 3.245091 3.454068 2.657605 2.120095 11 H 2.568313 3.364303 4.098752 3.369334 2.136354 12 H 1.074289 2.119987 2.657485 3.454053 3.245568 13 H 3.369334 2.136354 1.073227 2.568313 3.364303 14 H 2.657605 2.120095 1.074173 2.453377 3.245091 15 H 3.454053 3.245568 2.454559 1.074289 2.119987 16 H 4.099186 3.365451 2.570090 1.073334 2.136521 6 7 8 9 10 6 C 0.000000 7 H 2.570090 0.000000 8 H 3.229699 2.456049 0.000000 9 H 2.112386 3.602747 2.757634 0.000000 10 H 1.074173 2.993351 3.944891 3.059213 0.000000 11 H 1.073227 2.518466 3.601599 2.455426 1.814887 12 H 2.454559 1.814469 3.059224 3.945216 2.249984 13 H 4.098752 4.260743 2.455426 3.601599 4.412578 14 H 3.454068 3.715960 3.059213 3.944891 3.339240 15 H 2.657485 4.413486 3.945216 3.059224 2.467947 16 H 3.369415 4.950219 3.602747 2.456049 3.715960 11 12 13 14 15 11 H 0.000000 12 H 2.993155 0.000000 13 H 4.948588 3.715956 0.000000 14 H 4.412578 2.467947 1.814887 0.000000 15 H 3.715956 3.340038 2.993155 2.249984 0.000000 16 H 4.260743 4.413486 2.518466 2.993351 1.814469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.594264 1.499787 -0.190985 2 6 0 0.594264 1.202913 0.446495 3 6 0 1.552520 0.439998 -0.191053 4 6 0 0.594264 -1.499787 -0.190985 5 6 0 -0.594264 -1.202913 0.446495 6 6 0 -1.552520 -0.439998 -0.191053 7 1 0 -1.352057 2.073188 0.308022 8 1 0 0.610811 1.236142 1.524032 9 1 0 -0.610811 -1.236142 1.524032 10 1 0 -1.604496 -0.461762 -1.263747 11 1 0 -2.467380 -0.184848 0.308693 12 1 0 -0.607876 1.555458 -1.263744 13 1 0 2.467380 0.184848 0.308693 14 1 0 1.604496 0.461762 -1.263747 15 1 0 0.607876 -1.555458 -1.263744 16 1 0 1.352057 -2.073188 0.308022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5427952 3.8074495 2.4306577 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.6682549146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.599613845 A.U. after 10 cycles Convg = 0.5195D-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 -0.004126087 -0.000831837 0.003628413 2 6 0.007468431 0.001434911 -0.005834510 3 6 -0.004609909 -0.001392804 0.003355584 4 6 -0.003689600 0.004151526 0.000183344 5 6 0.006216553 -0.007247567 -0.000839740 6 6 -0.003364411 0.004779872 0.000533540 7 1 -0.000157970 0.000062352 0.000292369 8 1 0.002548985 0.003648970 -0.003426513 9 1 0.001216493 -0.005248346 0.001590067 10 1 -0.000741585 -0.001857489 0.000643464 11 1 -0.000137986 0.000059995 0.000199600 12 1 -0.000254222 0.001548172 -0.001206918 13 1 -0.000229808 0.000096225 -0.000020225 14 1 0.000365854 0.002017079 -0.000460218 15 1 -0.000201520 -0.001354597 0.001429187 16 1 -0.000303218 0.000133536 -0.000067445 ------------------------------------------------------------------- Cartesian Forces: Max 0.007468431 RMS 0.002867007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004310814 RMS 0.001843769 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 --- 0.04080 0.01487 0.01672 0.02022 0.02817 Eigenvalues --- 0.04066 0.00595 0.05200 0.05442 0.06062 Eigenvalues --- 0.06362 0.06383 0.06692 0.06740 0.07208 Eigenvalues --- 0.07933 0.08066 0.08128 0.08202 0.08588 Eigenvalues --- 0.09426 0.09695 0.14741 0.14760 0.15312 Eigenvalues --- 0.15609 0.18781 0.32474 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34495 0.34597 0.38472 0.40381 0.40588 Eigenvalues --- 0.42338 0.580691000.000001000.000001000.00000 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 -0.00067 0.00000 0.00000 -0.00151 0.00000 R6 R7 R8 R9 R10 1 0.38097 0.00000 0.00000 0.00067 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00151 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.38097 0.03779 -0.05375 -0.04072 0.00096 A5 A6 A7 A8 A9 1 0.01705 -0.01416 -0.08003 -0.04471 0.06446 A10 A11 A12 A13 A14 1 -0.10855 0.05409 0.04576 -0.06856 0.05961 A15 A16 A17 A18 A19 1 -0.10581 0.05375 -0.03779 0.04072 -0.00096 A20 A21 A22 A23 A24 1 -0.01705 0.01416 -0.06446 0.04471 -0.04576 A25 A26 A27 A28 A29 1 0.06856 0.10581 -0.05961 0.08003 -0.05409 A30 D1 D2 D3 D4 1 0.10855 0.24264 0.23528 0.09607 0.08871 D5 D6 D7 D8 D9 1 0.02932 0.23434 0.06380 0.04370 0.24871 D10 D11 D12 D13 D14 1 0.07818 0.00325 0.06242 0.10286 -0.10799 D15 D16 D17 D18 D19 1 -0.04881 -0.00837 -0.06383 -0.00466 0.03579 D20 D21 D22 D23 D24 1 -0.05125 -0.04389 -0.09607 -0.08871 -0.24264 D25 D26 D27 D28 D29 1 -0.23528 -0.06380 -0.23434 -0.07818 -0.24871 D30 D31 D32 D33 D34 1 0.05125 0.04389 -0.00325 0.06383 0.10799 D35 D36 D37 D38 D39 1 -0.10286 -0.03579 0.00837 -0.06242 0.00466 D40 D41 D42 1 0.04881 -0.02932 -0.04370 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8330 Tangent TS vect // Eig F Eigenval 1 R1 0.05372 -0.00067 0.00000 0.04080 2 R2 0.00409 0.00000 0.00000 0.01487 3 R3 0.00300 0.00000 0.00793 0.01672 4 R4 -0.05370 -0.00151 0.00000 0.02022 5 R5 0.00000 0.00000 -0.00477 0.02817 6 R6 0.58036 0.38097 0.00000 0.04066 7 R7 -0.00409 0.00000 0.00001 0.00595 8 R8 -0.00300 0.00000 -0.00013 0.05200 9 R9 -0.05372 0.00067 0.00000 0.05442 10 R10 -0.00300 0.00000 0.00004 0.06062 11 R11 -0.00409 0.00000 0.00000 0.06362 12 R12 0.05370 0.00151 -0.00015 0.06383 13 R13 0.00000 0.00000 -0.00005 0.06692 14 R14 0.00300 0.00000 0.00000 0.06740 15 R15 0.00409 0.00000 0.00249 0.07208 16 R16 -0.58036 -0.38097 0.00000 0.07933 17 A1 -0.03854 0.03779 0.00000 0.08066 18 A2 -0.01218 -0.05375 0.00014 0.08128 19 A3 -0.01936 -0.04072 0.00123 0.08202 20 A4 0.00005 0.00096 0.00000 0.08588 21 A5 -0.00802 0.01705 0.00000 0.09426 22 A6 0.00798 -0.01416 0.00161 0.09695 23 A7 -0.10927 -0.08003 0.00000 0.14741 24 A8 0.03824 -0.04471 0.00004 0.14760 25 A9 0.01199 0.06446 0.00000 0.15312 26 A10 -0.04026 -0.10855 -0.00243 0.15609 27 A11 -0.00236 0.05409 0.00001 0.18781 28 A12 0.01922 0.04576 0.00296 0.32474 29 A13 -0.10929 -0.06856 -0.00001 0.34436 30 A14 -0.00239 0.05961 0.00000 0.34436 31 A15 -0.04027 -0.10581 0.00000 0.34436 32 A16 0.01218 0.05375 -0.00019 0.34438 33 A17 0.03854 -0.03779 -0.00007 0.34441 34 A18 0.01936 0.04072 0.00000 0.34441 35 A19 -0.00005 -0.00096 0.00000 0.34441 36 A20 0.00802 -0.01705 -0.00036 0.34495 37 A21 -0.00798 0.01416 0.00000 0.34597 38 A22 -0.01199 -0.06446 0.00000 0.38472 39 A23 -0.03824 0.04471 0.00132 0.40381 40 A24 -0.01922 -0.04576 0.00355 0.40588 41 A25 0.10929 0.06856 0.00000 0.42338 42 A26 0.04027 0.10581 0.01319 0.58069 43 A27 0.00239 -0.05961 0.000001000.00000 44 A28 0.10927 0.08003 0.000001000.00000 45 A29 0.00236 -0.05409 0.000001000.00000 46 A30 0.04026 0.10855 0.000001000.00000 47 D1 0.16804 0.24264 0.000001000.00000 48 D2 0.16623 0.23528 0.000001000.00000 49 D3 -0.00440 0.09607 0.000001000.00000 50 D4 -0.00621 0.08871 0.000001000.00000 51 D5 0.05925 0.02932 0.000001000.00000 52 D6 0.16806 0.23434 0.000001000.00000 53 D7 -0.00445 0.06380 0.000001000.00000 54 D8 0.05747 0.04370 0.000001000.00000 55 D9 0.16628 0.24871 0.000001000.00000 56 D10 -0.00624 0.07818 0.000001000.00000 57 D11 -0.00002 0.00325 0.000001000.00000 58 D12 -0.00532 0.06242 0.000001000.00000 59 D13 0.00881 0.10286 0.000001000.00000 60 D14 -0.00878 -0.10799 0.000001000.00000 61 D15 -0.01408 -0.04881 0.000001000.00000 62 D16 0.00005 -0.00837 0.000001000.00000 63 D17 0.00529 -0.06383 0.000001000.00000 64 D18 -0.00001 -0.00466 0.000001000.00000 65 D19 0.01412 0.03579 0.000001000.00000 66 D20 -0.05927 -0.05125 0.000001000.00000 67 D21 -0.05745 -0.04389 0.000001000.00000 68 D22 0.00440 -0.09607 0.000001000.00000 69 D23 0.00621 -0.08871 0.000001000.00000 70 D24 -0.16804 -0.24264 0.000001000.00000 71 D25 -0.16623 -0.23528 0.000001000.00000 72 D26 0.00445 -0.06380 0.000001000.00000 73 D27 -0.16806 -0.23434 0.000001000.00000 74 D28 0.00624 -0.07818 0.000001000.00000 75 D29 -0.16628 -0.24871 0.000001000.00000 76 D30 0.05927 0.05125 0.000001000.00000 77 D31 0.05745 0.04389 0.000001000.00000 78 D32 0.00002 -0.00325 0.000001000.00000 79 D33 -0.00529 0.06383 0.000001000.00000 80 D34 0.00878 0.10799 0.000001000.00000 81 D35 -0.00881 -0.10286 0.000001000.00000 82 D36 -0.01412 -0.03579 0.000001000.00000 83 D37 -0.00005 0.00837 0.000001000.00000 84 D38 0.00532 -0.06242 0.000001000.00000 85 D39 0.00001 0.00466 0.000001000.00000 86 D40 0.01408 0.04881 0.000001000.00000 87 D41 -0.05925 -0.02932 0.000001000.00000 88 D42 -0.05747 -0.04370 0.000001000.00000 RFO step: Lambda0=4.080362005D-02 Lambda=-4.22528088D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.03019634 RMS(Int)= 0.00076210 Iteration 2 RMS(Cart)= 0.00107993 RMS(Int)= 0.00022048 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00022048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60968 -0.00142 0.00000 0.00370 0.00370 2.61338 R2 2.02831 -0.00003 0.00000 0.00066 0.00066 2.02897 R3 2.03011 -0.00018 0.00000 -0.00018 -0.00018 2.02993 R4 2.60944 -0.00134 0.00000 0.00388 0.00388 2.61332 R5 2.03746 -0.00206 0.00000 -0.00081 -0.00081 2.03664 R6 4.08855 0.00380 0.00000 -0.07805 -0.07805 4.01050 R7 2.02811 0.00002 0.00000 0.00083 0.00083 2.02893 R8 2.02989 -0.00012 0.00000 -0.00002 -0.00001 2.02988 R9 2.60968 -0.00142 0.00000 0.00370 0.00370 2.61338 R10 2.03011 -0.00018 0.00000 -0.00018 -0.00018 2.02993 R11 2.02831 -0.00003 0.00000 0.00066 0.00066 2.02897 R12 2.60944 -0.00134 0.00000 0.00388 0.00388 2.61332 R13 2.03746 -0.00206 0.00000 -0.00081 -0.00081 2.03664 R14 2.02989 -0.00012 0.00000 -0.00002 -0.00001 2.02988 R15 2.02811 0.00002 0.00000 0.00083 0.00083 2.02893 R16 4.08855 0.00380 0.00000 -0.07805 -0.07805 4.01050 A1 2.10350 -0.00056 0.00000 -0.00695 -0.00743 2.09606 A2 2.07487 -0.00011 0.00000 -0.00465 -0.00487 2.07000 A3 2.01266 0.00001 0.00000 -0.00751 -0.00773 2.00493 A4 2.09774 0.00384 0.00000 0.00256 0.00231 2.10005 A5 2.05773 -0.00206 0.00000 -0.00270 -0.00262 2.05512 A6 2.05761 -0.00206 0.00000 -0.00263 -0.00254 2.05507 A7 1.75990 0.00144 0.00000 0.03160 0.03109 1.79099 A8 2.10356 -0.00056 0.00000 -0.00714 -0.00771 2.09585 A9 2.07539 -0.00013 0.00000 -0.00503 -0.00530 2.07009 A10 1.73593 0.00171 0.00000 0.01386 0.01411 1.75004 A11 1.61043 -0.00162 0.00000 -0.00113 -0.00095 1.60948 A12 2.01371 -0.00003 0.00000 -0.00830 -0.00856 2.00515 A13 1.76039 0.00143 0.00000 0.03127 0.03075 1.79114 A14 1.61163 -0.00169 0.00000 -0.00237 -0.00219 1.60944 A15 1.73786 0.00163 0.00000 0.01201 0.01226 1.75012 A16 2.07487 -0.00011 0.00000 -0.00465 -0.00487 2.07000 A17 2.10350 -0.00056 0.00000 -0.00695 -0.00743 2.09606 A18 2.01266 0.00001 0.00000 -0.00751 -0.00773 2.00493 A19 2.09774 0.00384 0.00000 0.00256 0.00231 2.10005 A20 2.05773 -0.00206 0.00000 -0.00270 -0.00262 2.05512 A21 2.05761 -0.00206 0.00000 -0.00263 -0.00254 2.05507 A22 2.07539 -0.00013 0.00000 -0.00503 -0.00530 2.07009 A23 2.10356 -0.00056 0.00000 -0.00714 -0.00771 2.09585 A24 2.01371 -0.00003 0.00000 -0.00830 -0.00856 2.00515 A25 1.76039 0.00143 0.00000 0.03127 0.03075 1.79114 A26 1.73786 0.00163 0.00000 0.01201 0.01226 1.75012 A27 1.61163 -0.00169 0.00000 -0.00237 -0.00219 1.60944 A28 1.75990 0.00144 0.00000 0.03160 0.03109 1.79099 A29 1.61043 -0.00162 0.00000 -0.00113 -0.00095 1.60948 A30 1.73593 0.00171 0.00000 0.01385 0.01411 1.75004 D1 3.11683 -0.00156 0.00000 -0.02790 -0.02817 3.08866 D2 0.37680 -0.00029 0.00000 -0.01971 -0.01986 0.35694 D3 -0.49355 -0.00313 0.00000 -0.07552 -0.07545 -0.56900 D4 3.04960 -0.00186 0.00000 -0.06733 -0.06714 2.98246 D5 -1.23098 0.00430 0.00000 0.06107 0.06122 -1.16976 D6 -3.11397 0.00144 0.00000 0.02536 0.02565 -3.08833 D7 0.49219 0.00320 0.00000 0.07692 0.07685 0.56904 D8 1.50908 0.00303 0.00000 0.05287 0.05290 1.56198 D9 -0.37391 0.00017 0.00000 0.01715 0.01732 -0.35659 D10 -3.05093 0.00193 0.00000 0.06872 0.06852 -2.98241 D11 0.00007 -0.00001 0.00000 -0.00004 -0.00005 0.00002 D12 2.09454 -0.00031 0.00000 -0.00047 -0.00056 2.09398 D13 -2.16124 -0.00045 0.00000 -0.00710 -0.00735 -2.16859 D14 2.16063 0.00044 0.00000 0.00744 0.00770 2.16833 D15 -2.02809 0.00014 0.00000 0.00701 0.00719 -2.02091 D16 -0.00068 0.00001 0.00000 0.00038 0.00039 -0.00029 D17 -2.09456 0.00030 0.00000 0.00047 0.00055 -2.09401 D18 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D19 2.02731 -0.00014 0.00000 -0.00659 -0.00675 2.02056 D20 1.23118 -0.00431 0.00000 -0.06123 -0.06137 1.16981 D21 -1.50886 -0.00304 0.00000 -0.05304 -0.05306 -1.56192 D22 -0.49355 -0.00313 0.00000 -0.07552 -0.07545 -0.56900 D23 3.04960 -0.00186 0.00000 -0.06733 -0.06714 2.98246 D24 3.11683 -0.00156 0.00000 -0.02790 -0.02817 3.08866 D25 0.37680 -0.00029 0.00000 -0.01971 -0.01986 0.35694 D26 0.49219 0.00320 0.00000 0.07692 0.07685 0.56904 D27 -3.11397 0.00144 0.00000 0.02536 0.02565 -3.08833 D28 -3.05093 0.00193 0.00000 0.06872 0.06852 -2.98241 D29 -0.37391 0.00017 0.00000 0.01716 0.01732 -0.35659 D30 1.23118 -0.00431 0.00000 -0.06123 -0.06137 1.16981 D31 -1.50886 -0.00304 0.00000 -0.05304 -0.05306 -1.56192 D32 0.00007 -0.00001 0.00000 -0.00004 -0.00005 0.00002 D33 -2.09456 0.00030 0.00000 0.00047 0.00055 -2.09401 D34 2.16063 0.00044 0.00000 0.00744 0.00770 2.16833 D35 -2.16124 -0.00045 0.00000 -0.00710 -0.00735 -2.16859 D36 2.02731 -0.00014 0.00000 -0.00659 -0.00675 2.02056 D37 -0.00068 0.00001 0.00000 0.00038 0.00039 -0.00029 D38 2.09454 -0.00031 0.00000 -0.00047 -0.00056 2.09398 D39 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D40 -2.02809 0.00014 0.00000 0.00701 0.00719 -2.02091 D41 -1.23098 0.00430 0.00000 0.06107 0.06122 -1.16976 D42 1.50908 0.00303 0.00000 0.05287 0.05290 1.56198 Item Value Threshold Converged? Maximum Force 0.004311 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.153689 0.001800 NO RMS Displacement 0.030146 0.001200 NO Predicted change in Energy=-2.151560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078684 -0.578891 0.228373 2 6 0 0.074052 0.327767 1.261411 3 6 0 1.186127 0.271042 2.081480 4 6 0 0.909273 -1.563621 3.111705 5 6 0 -0.281607 -2.029330 2.584976 6 6 0 -0.355492 -2.413574 1.258575 7 1 0 -0.966301 -0.562534 -0.375501 8 1 0 -0.813663 0.798119 1.651624 9 1 0 -1.195816 -1.734320 3.073573 10 1 0 0.512568 -2.849880 0.800383 11 1 0 -1.293200 -2.728105 0.840808 12 1 0 0.800266 -0.943400 -0.270096 13 1 0 1.277218 0.945171 2.912149 14 1 0 2.118634 -0.057437 1.661525 15 1 0 1.830944 -1.963920 2.732000 16 1 0 0.950715 -1.220567 4.128263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382940 0.000000 3 C 2.399195 1.382910 0.000000 4 C 3.203022 2.774622 2.122263 0.000000 5 C 2.774622 2.726577 2.774791 1.382940 0.000000 6 C 2.122263 2.774791 3.203268 2.399195 1.382910 7 H 1.073683 2.134116 3.371135 4.084183 3.374125 8 H 2.112343 1.077745 2.112285 3.267745 3.024681 9 H 3.267745 3.024681 3.267932 2.112343 1.077745 10 H 2.415402 3.240723 3.440211 2.674705 2.118676 11 H 2.543471 3.374113 4.084264 3.371036 2.133947 12 H 1.074194 2.118671 2.674635 3.439932 3.240545 13 H 3.371036 2.133947 1.073665 2.543471 3.374113 14 H 2.674705 2.118676 1.074165 2.415402 3.240723 15 H 3.439932 3.240545 2.415372 1.074194 2.118671 16 H 4.084183 3.374125 2.543548 1.073683 2.134116 6 7 8 9 10 6 C 0.000000 7 H 2.543548 0.000000 8 H 3.267932 2.446203 0.000000 9 H 2.112285 3.649913 2.929373 0.000000 10 H 1.074165 2.966767 3.973839 3.054577 0.000000 11 H 1.073665 2.505187 3.649881 2.445880 1.810321 12 H 2.415372 1.810229 3.054614 3.973666 2.205303 13 H 4.084264 4.256194 2.445880 3.649881 4.409837 14 H 3.440211 3.731142 3.054577 3.973839 3.334480 15 H 2.674635 4.409651 3.973666 3.054614 2.500837 16 H 3.371135 4.938810 3.649913 2.446203 3.731142 11 12 13 14 15 11 H 0.000000 12 H 2.966796 0.000000 13 H 4.938670 3.731068 0.000000 14 H 4.409837 2.500837 1.810321 0.000000 15 H 3.731068 3.334117 2.966796 2.205303 0.000000 16 H 4.256194 4.409651 2.505187 2.966767 1.810229 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604610 1.482999 0.185372 2 6 0 -0.604610 1.221885 -0.432796 3 6 0 -1.545818 0.419139 0.185400 4 6 0 -0.604610 -1.482999 0.185372 5 6 0 0.604610 -1.221885 -0.432796 6 6 0 1.545818 -0.419139 0.185400 7 1 0 1.351942 2.066450 -0.318487 8 1 0 -0.649614 1.312749 -1.505761 9 1 0 0.649614 -1.312749 -1.505761 10 1 0 1.609813 -0.433809 1.257556 11 1 0 2.462842 -0.178960 -0.318723 12 1 0 0.631723 1.542728 1.257562 13 1 0 -2.462842 0.178960 -0.318723 14 1 0 -1.609813 0.433809 1.257556 15 1 0 -0.631723 -1.542728 1.257562 16 1 0 -1.351942 -2.066450 -0.318487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5477655 3.8374321 2.4316037 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.9071134698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.601807084 A.U. after 12 cycles Convg = 0.6239D-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 -0.002256639 0.001675243 0.001267065 2 6 0.004153767 -0.000533761 -0.002632861 3 6 -0.002703545 0.001388012 0.000703895 4 6 -0.002800445 0.000472738 0.001199306 5 6 0.003834210 -0.002859108 -0.001262923 6 6 -0.002424392 0.000790064 0.001797031 7 1 -0.000105619 0.000381805 0.000043531 8 1 0.001766816 0.001770939 -0.002022946 9 1 0.001055244 -0.002969601 0.000646610 10 1 -0.000296135 -0.001112735 0.000231858 11 1 -0.000179040 -0.000152099 0.000307081 12 1 -0.000013177 0.000818199 -0.000835112 13 1 -0.000193529 0.000310347 -0.000125376 14 1 0.000385564 0.001074750 -0.000275473 15 1 0.000078869 -0.000846102 0.000803073 16 1 -0.000301949 -0.000208692 0.000155242 ------------------------------------------------------------------- Cartesian Forces: Max 0.004153767 RMS 0.001542607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003984726 RMS 0.001172187 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 0.01428 0.01715 0.02021 0.02848 Eigenvalues --- 0.04024 0.04142 0.05261 0.05379 0.06183 Eigenvalues --- 0.06200 0.06422 0.06589 0.06747 0.07208 Eigenvalues --- 0.07906 0.08145 0.08210 0.08305 0.08585 Eigenvalues --- 0.09695 0.09883 0.14704 0.14735 0.15654 Eigenvalues --- 0.15753 0.19039 0.32374 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34496 0.34597 0.38479 0.40408 0.40545 Eigenvalues --- 0.42244 0.576161000.000001000.000001000.00000 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 0.00312 0.00000 0.00001 -0.00331 -0.00005 R6 R7 R8 R9 R10 1 0.00048 0.00001 0.00001 0.00312 0.00001 R11 R12 R13 R14 R15 1 0.00000 -0.00331 -0.00005 0.00001 0.00001 R16 A1 A2 A3 A4 1 0.00048 -0.01156 0.00973 -0.00124 0.00029 A5 A6 A7 A8 A9 1 0.00475 -0.00521 -0.00967 0.01145 -0.00975 A10 A11 A12 A13 A14 1 -0.01012 0.01390 0.00124 0.00948 -0.01348 A15 A16 A17 A18 A19 1 0.01017 0.00973 -0.01156 -0.00124 0.00029 A20 A21 A22 A23 A24 1 0.00475 -0.00521 -0.00975 0.01145 0.00124 A25 A26 A27 A28 A29 1 0.00948 0.01017 -0.01348 -0.00967 0.01390 A30 D1 D2 D3 D4 1 -0.01012 -0.08395 -0.08231 -0.09075 -0.08911 D5 D6 D7 D8 D9 1 -0.09805 -0.08389 -0.09044 -0.09742 -0.08326 D10 D11 D12 D13 D14 1 -0.08981 0.20229 0.21026 0.20735 0.20718 D15 D16 D17 D18 D19 1 0.21516 0.21225 0.21019 0.21817 0.21526 D20 D21 D22 D23 D24 1 -0.09799 -0.09635 -0.09075 -0.08911 -0.08395 D25 D26 D27 D28 D29 1 -0.08231 -0.09044 -0.08389 -0.08981 -0.08326 D30 D31 D32 D33 D34 1 -0.09799 -0.09635 0.20229 0.21019 0.20718 D35 D36 D37 D38 D39 1 0.20735 0.21526 0.21225 0.21026 0.21817 D40 D41 D42 1 0.21516 -0.09805 -0.09742 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05342 0.00312 0.00000 0.00591 2 R2 0.00409 0.00000 0.00000 0.01428 3 R3 0.00300 0.00001 -0.00358 0.01715 4 R4 -0.05341 -0.00331 0.00000 0.02021 5 R5 0.00000 -0.00005 0.00196 0.02848 6 R6 0.58157 0.00048 0.00000 0.04024 7 R7 -0.00409 0.00001 0.00000 0.04142 8 R8 -0.00300 0.00001 -0.00006 0.05261 9 R9 -0.05342 0.00312 0.00000 0.05379 10 R10 -0.00300 0.00001 0.00054 0.06183 11 R11 -0.00409 0.00000 -0.00005 0.06200 12 R12 0.05341 -0.00331 0.00000 0.06422 13 R13 0.00000 -0.00005 0.00004 0.06589 14 R14 0.00300 0.00001 0.00000 0.06747 15 R15 0.00409 0.00001 0.00049 0.07208 16 R16 -0.58157 0.00048 0.00000 0.07906 17 A1 -0.04237 -0.01156 0.00000 0.08145 18 A2 -0.01439 0.00973 0.00001 0.08210 19 A3 -0.02076 -0.00124 -0.00039 0.08305 20 A4 0.00001 0.00029 0.00000 0.08585 21 A5 -0.00733 0.00475 0.00000 0.09695 22 A6 0.00733 -0.00521 0.00107 0.09883 23 A7 -0.10945 -0.00967 0.00000 0.14704 24 A8 0.04234 0.01145 0.00001 0.14735 25 A9 0.01437 -0.00975 -0.00149 0.15654 26 A10 -0.04143 -0.01012 0.00000 0.15753 27 A11 -0.00191 0.01390 0.00003 0.19039 28 A12 0.02076 0.00124 0.00227 0.32374 29 A13 -0.10945 0.00948 -0.00005 0.34436 30 A14 -0.00190 -0.01348 0.00000 0.34436 31 A15 -0.04142 0.01017 0.00000 0.34436 32 A16 0.01439 0.00973 0.00012 0.34438 33 A17 0.04237 -0.01156 0.00000 0.34441 34 A18 0.02076 -0.00124 0.00000 0.34441 35 A19 -0.00001 0.00029 0.00000 0.34441 36 A20 0.00733 0.00475 0.00012 0.34496 37 A21 -0.00733 -0.00521 0.00000 0.34597 38 A22 -0.01437 -0.00975 0.00000 0.38479 39 A23 -0.04234 0.01145 0.00179 0.40408 40 A24 -0.02076 0.00124 0.00203 0.40545 41 A25 0.10945 0.00948 0.00000 0.42244 42 A26 0.04142 0.01017 0.00937 0.57616 43 A27 0.00190 -0.01348 0.000001000.00000 44 A28 0.10945 -0.00967 0.000001000.00000 45 A29 0.00191 0.01390 0.000001000.00000 46 A30 0.04143 -0.01012 0.000001000.00000 47 D1 0.16652 -0.08395 0.000001000.00000 48 D2 0.16483 -0.08231 0.000001000.00000 49 D3 -0.00455 -0.09075 0.000001000.00000 50 D4 -0.00623 -0.08911 0.000001000.00000 51 D5 0.05780 -0.09805 0.000001000.00000 52 D6 0.16650 -0.08389 0.000001000.00000 53 D7 -0.00457 -0.09044 0.000001000.00000 54 D8 0.05614 -0.09742 0.000001000.00000 55 D9 0.16483 -0.08326 0.000001000.00000 56 D10 -0.00623 -0.08981 0.000001000.00000 57 D11 -0.00001 0.20229 0.000001000.00000 58 D12 -0.00461 0.21026 0.000001000.00000 59 D13 0.01084 0.20735 0.000001000.00000 60 D14 -0.01084 0.20718 0.000001000.00000 61 D15 -0.01544 0.21516 0.000001000.00000 62 D16 0.00001 0.21225 0.000001000.00000 63 D17 0.00461 0.21019 0.000001000.00000 64 D18 0.00001 0.21817 0.000001000.00000 65 D19 0.01545 0.21526 0.000001000.00000 66 D20 -0.05780 -0.09799 0.000001000.00000 67 D21 -0.05611 -0.09635 0.000001000.00000 68 D22 0.00455 -0.09075 0.000001000.00000 69 D23 0.00623 -0.08911 0.000001000.00000 70 D24 -0.16652 -0.08395 0.000001000.00000 71 D25 -0.16483 -0.08231 0.000001000.00000 72 D26 0.00457 -0.09044 0.000001000.00000 73 D27 -0.16650 -0.08389 0.000001000.00000 74 D28 0.00623 -0.08981 0.000001000.00000 75 D29 -0.16483 -0.08326 0.000001000.00000 76 D30 0.05780 -0.09799 0.000001000.00000 77 D31 0.05611 -0.09635 0.000001000.00000 78 D32 0.00001 0.20229 0.000001000.00000 79 D33 -0.00461 0.21019 0.000001000.00000 80 D34 0.01084 0.20718 0.000001000.00000 81 D35 -0.01084 0.20735 0.000001000.00000 82 D36 -0.01545 0.21526 0.000001000.00000 83 D37 -0.00001 0.21225 0.000001000.00000 84 D38 0.00461 0.21026 0.000001000.00000 85 D39 -0.00001 0.21817 0.000001000.00000 86 D40 0.01544 0.21516 0.000001000.00000 87 D41 -0.05780 -0.09805 0.000001000.00000 88 D42 -0.05614 -0.09742 0.000001000.00000 RFO step: Lambda0=5.910254244D-03 Lambda=-1.05401803D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.03897340 RMS(Int)= 0.00060303 Iteration 2 RMS(Cart)= 0.00078712 RMS(Int)= 0.00018267 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00018267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61338 -0.00111 0.00000 -0.00093 -0.00093 2.61244 R2 2.02897 0.00007 0.00000 0.00000 0.00000 2.02897 R3 2.02993 0.00010 0.00000 0.00000 0.00000 2.02993 R4 2.61332 -0.00108 0.00000 0.00099 0.00099 2.61432 R5 2.03664 -0.00141 0.00000 0.00002 0.00002 2.03666 R6 4.01050 0.00398 0.00000 -0.00018 -0.00018 4.01032 R7 2.02893 0.00008 0.00000 0.00000 0.00000 2.02893 R8 2.02988 0.00011 0.00000 0.00000 0.00000 2.02987 R9 2.61338 -0.00111 0.00000 -0.00093 -0.00093 2.61244 R10 2.02993 0.00010 0.00000 0.00000 0.00000 2.02993 R11 2.02897 0.00007 0.00000 0.00000 0.00000 2.02897 R12 2.61332 -0.00108 0.00000 0.00099 0.00099 2.61432 R13 2.03664 -0.00141 0.00000 0.00002 0.00002 2.03666 R14 2.02988 0.00011 0.00000 0.00000 0.00000 2.02987 R15 2.02893 0.00008 0.00000 0.00000 0.00000 2.02893 R16 4.01050 0.00398 0.00000 -0.00018 -0.00018 4.01032 A1 2.09606 -0.00045 0.00000 0.00346 0.00356 2.09962 A2 2.07000 0.00000 0.00000 -0.00292 -0.00288 2.06713 A3 2.00493 -0.00001 0.00000 0.00037 0.00033 2.00525 A4 2.10005 0.00276 0.00000 -0.00009 -0.00041 2.09964 A5 2.05512 -0.00141 0.00000 -0.00143 -0.00130 2.05382 A6 2.05507 -0.00140 0.00000 0.00156 0.00168 2.05675 A7 1.79099 0.00043 0.00000 0.00292 0.00228 1.79327 A8 2.09585 -0.00043 0.00000 -0.00344 -0.00335 2.09250 A9 2.07009 -0.00001 0.00000 0.00292 0.00297 2.07307 A10 1.75004 0.00120 0.00000 0.00305 0.00338 1.75342 A11 1.60948 -0.00072 0.00000 -0.00416 -0.00403 1.60546 A12 2.00515 -0.00003 0.00000 -0.00038 -0.00042 2.00473 A13 1.79114 0.00042 0.00000 -0.00283 -0.00345 1.78769 A14 1.60944 -0.00072 0.00000 0.00405 0.00417 1.61361 A15 1.75012 0.00121 0.00000 -0.00304 -0.00271 1.74741 A16 2.07000 0.00000 0.00000 -0.00292 -0.00288 2.06713 A17 2.09606 -0.00045 0.00000 0.00346 0.00356 2.09962 A18 2.00493 -0.00001 0.00000 0.00037 0.00033 2.00525 A19 2.10005 0.00276 0.00000 -0.00009 -0.00041 2.09964 A20 2.05512 -0.00141 0.00000 -0.00143 -0.00130 2.05382 A21 2.05507 -0.00140 0.00000 0.00156 0.00168 2.05675 A22 2.07009 -0.00001 0.00000 0.00292 0.00297 2.07307 A23 2.09585 -0.00043 0.00000 -0.00344 -0.00335 2.09250 A24 2.00515 -0.00003 0.00000 -0.00038 -0.00042 2.00473 A25 1.79114 0.00042 0.00000 -0.00283 -0.00345 1.78769 A26 1.75012 0.00121 0.00000 -0.00304 -0.00271 1.74741 A27 1.60944 -0.00072 0.00000 0.00405 0.00417 1.61361 A28 1.79099 0.00043 0.00000 0.00292 0.00228 1.79327 A29 1.60948 -0.00072 0.00000 -0.00416 -0.00403 1.60546 A30 1.75004 0.00120 0.00000 0.00305 0.00338 1.75342 D1 3.08866 -0.00062 0.00000 0.02517 0.02495 3.11361 D2 0.35694 -0.00011 0.00000 0.02468 0.02462 0.38155 D3 -0.56900 -0.00160 0.00000 0.02718 0.02715 -0.54185 D4 2.98246 -0.00110 0.00000 0.02668 0.02682 3.00928 D5 -1.16976 0.00220 0.00000 0.02945 0.02967 -1.14009 D6 -3.08833 0.00061 0.00000 0.02518 0.02541 -3.06292 D7 0.56904 0.00160 0.00000 0.02718 0.02720 0.59625 D8 1.56198 0.00170 0.00000 0.02926 0.02931 1.59129 D9 -0.35659 0.00010 0.00000 0.02499 0.02505 -0.33154 D10 -2.98241 0.00110 0.00000 0.02699 0.02685 -2.95556 D11 0.00002 -0.00001 0.00000 -0.06069 -0.06067 -0.06065 D12 2.09398 -0.00014 0.00000 -0.06308 -0.06310 2.03088 D13 -2.16859 -0.00015 0.00000 -0.06221 -0.06221 -2.23080 D14 2.16833 0.00015 0.00000 -0.06215 -0.06214 2.10619 D15 -2.02091 0.00003 0.00000 -0.06454 -0.06457 -2.08547 D16 -0.00029 0.00001 0.00000 -0.06367 -0.06368 -0.06397 D17 -2.09401 0.00013 0.00000 -0.06306 -0.06302 -2.15703 D18 -0.00006 0.00000 0.00000 -0.06545 -0.06545 -0.06551 D19 2.02056 -0.00002 0.00000 -0.06458 -0.06456 1.95600 D20 1.16981 -0.00220 0.00000 0.02936 0.02913 1.19894 D21 -1.56192 -0.00170 0.00000 0.02887 0.02880 -1.53311 D22 -0.56900 -0.00160 0.00000 0.02718 0.02715 -0.54185 D23 2.98246 -0.00110 0.00000 0.02668 0.02682 3.00928 D24 3.08866 -0.00062 0.00000 0.02517 0.02495 3.11361 D25 0.35694 -0.00011 0.00000 0.02468 0.02462 0.38155 D26 0.56904 0.00160 0.00000 0.02718 0.02720 0.59625 D27 -3.08833 0.00061 0.00000 0.02518 0.02541 -3.06292 D28 -2.98241 0.00110 0.00000 0.02699 0.02685 -2.95556 D29 -0.35659 0.00010 0.00000 0.02499 0.02505 -0.33154 D30 1.16981 -0.00220 0.00000 0.02936 0.02913 1.19894 D31 -1.56192 -0.00170 0.00000 0.02887 0.02880 -1.53311 D32 0.00002 -0.00001 0.00000 -0.06069 -0.06067 -0.06065 D33 -2.09401 0.00013 0.00000 -0.06306 -0.06302 -2.15703 D34 2.16833 0.00015 0.00000 -0.06215 -0.06214 2.10619 D35 -2.16859 -0.00015 0.00000 -0.06221 -0.06221 -2.23080 D36 2.02056 -0.00002 0.00000 -0.06458 -0.06456 1.95600 D37 -0.00029 0.00001 0.00000 -0.06367 -0.06368 -0.06397 D38 2.09398 -0.00014 0.00000 -0.06308 -0.06310 2.03088 D39 -0.00006 0.00000 0.00000 -0.06545 -0.06545 -0.06551 D40 -2.02091 0.00003 0.00000 -0.06454 -0.06457 -2.08547 D41 -1.16976 0.00220 0.00000 0.02945 0.02967 -1.14009 D42 1.56198 0.00170 0.00000 0.02926 0.02931 1.59129 Item Value Threshold Converged? Maximum Force 0.003985 0.000450 NO RMS Force 0.001172 0.000300 NO Maximum Displacement 0.113275 0.001800 NO RMS Displacement 0.038975 0.001200 NO Predicted change in Energy= 2.664839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051182 -0.590166 0.225105 2 6 0 0.069412 0.324428 1.254732 3 6 0 1.166414 0.286854 2.096796 4 6 0 0.929554 -1.572642 3.091669 5 6 0 -0.276917 -2.026013 2.591631 6 6 0 -0.383581 -2.409082 1.266573 7 1 0 -0.914963 -0.577287 -0.412478 8 1 0 -0.832551 0.785021 1.623337 9 1 0 -1.176264 -1.721505 3.101536 10 1 0 0.459908 -2.877184 0.794097 11 1 0 -1.339124 -2.691099 0.866375 12 1 0 0.844809 -0.963650 -0.234896 13 1 0 1.218632 0.952556 2.937551 14 1 0 2.117712 -0.007375 1.693944 15 1 0 1.837134 -1.965219 2.672058 16 1 0 1.006040 -1.251119 4.113221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382446 0.000000 3 C 2.398943 1.383437 0.000000 4 C 3.185010 2.777239 2.122169 0.000000 5 C 2.777239 2.726135 2.770816 1.382446 0.000000 6 C 2.122169 2.770816 3.218668 2.398943 1.383437 7 H 1.073683 2.135808 3.372733 4.083139 3.395670 8 H 2.111096 1.077753 2.113811 3.289315 3.024605 9 H 3.289315 3.024605 3.245173 2.111096 1.077753 10 H 2.411517 3.258065 3.493896 2.683511 2.120974 11 H 2.546359 3.350850 4.081649 3.368943 2.132400 12 H 1.074193 2.116454 2.665328 3.382911 3.221201 13 H 3.368943 2.132400 1.073664 2.546359 3.350850 14 H 2.683511 2.120974 1.074163 2.411517 3.258065 15 H 3.382911 3.221201 2.419220 1.074193 2.116454 16 H 4.083139 3.395670 2.541073 1.073683 2.135808 6 7 8 9 10 6 C 0.000000 7 H 2.541073 0.000000 8 H 3.245173 2.450963 0.000000 9 H 2.113811 3.704836 2.930168 0.000000 10 H 1.074163 2.938642 3.971125 3.055639 0.000000 11 H 1.073664 2.506707 3.593469 2.441840 1.810074 12 H 2.419220 1.810416 3.053591 3.973771 2.206487 13 H 4.081649 4.256212 2.441840 3.593469 4.453870 14 H 3.493896 3.736165 3.055639 3.971125 3.434216 15 H 2.665328 4.360591 3.973771 3.053591 2.501033 16 H 3.372733 4.962484 3.704836 2.450963 3.736165 11 12 13 14 15 11 H 0.000000 12 H 2.994402 0.000000 13 H 4.910001 3.725051 0.000000 14 H 4.453870 2.501033 1.810074 0.000000 15 H 3.725051 3.230825 2.994402 2.206487 0.000000 16 H 4.256212 4.360591 2.506707 2.938642 1.810416 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199067 1.048003 0.213821 2 6 0 0.018436 1.362943 -0.432771 3 6 0 -1.199067 1.073403 0.156932 4 6 0 -1.199067 -1.048003 0.213821 5 6 0 -0.018436 -1.362943 -0.432771 6 6 0 1.199067 -1.073403 0.156932 7 1 0 2.143794 1.249283 -0.254978 8 1 0 0.046775 1.464337 -1.505370 9 1 0 -0.046775 -1.464337 -1.505370 10 1 0 1.284701 -1.139299 1.225647 11 1 0 2.110550 -1.254035 -0.380958 12 1 0 1.214462 1.065195 1.287766 13 1 0 -2.110550 1.254035 -0.380958 14 1 0 -1.284701 1.139299 1.225647 15 1 0 -1.214462 -1.065195 1.287766 16 1 0 -2.143794 -1.249283 -0.254978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5487834 3.8379902 2.4331813 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.9301017085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.601641785 A.U. after 13 cycles Convg = 0.2430D-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 -0.002389999 0.002031935 0.001020317 2 6 0.004295037 -0.000416934 -0.002607005 3 6 -0.002768464 0.000956322 0.000819689 4 6 -0.002899091 0.000214591 0.001559205 5 6 0.003804396 -0.003023276 -0.001343138 6 6 -0.002272090 0.001184638 0.001638619 7 1 -0.000319448 0.000120496 0.000385330 8 1 0.001848185 0.001811863 -0.001927530 9 1 0.000998485 -0.003020978 0.000539191 10 1 -0.000228459 -0.000709640 0.000267205 11 1 -0.000126189 -0.000609893 0.000357910 12 1 0.000052491 0.000980714 -0.001198511 13 1 0.000067394 0.000634867 -0.000329236 14 1 0.000147573 0.000743996 -0.000227757 15 1 0.000258391 -0.001112760 0.001046892 16 1 -0.000468212 0.000214060 -0.000001183 ------------------------------------------------------------------- Cartesian Forces: Max 0.004295037 RMS 0.001578153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004012253 RMS 0.001198151 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 --- 0.00345 0.01428 0.01746 0.02021 0.02848 Eigenvalues --- 0.04024 0.04142 0.05262 0.05380 0.06172 Eigenvalues --- 0.06215 0.06423 0.06595 0.06746 0.07209 Eigenvalues --- 0.07905 0.08140 0.08204 0.08305 0.08587 Eigenvalues --- 0.09691 0.09881 0.14703 0.14731 0.15650 Eigenvalues --- 0.15757 0.19039 0.32373 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34496 0.34597 0.38470 0.40319 0.40631 Eigenvalues --- 0.42243 0.576101000.000001000.000001000.00000 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 0.00457 0.00028 -0.00123 -0.00569 -0.00001 R6 R7 R8 R9 R10 1 0.00522 -0.00067 0.00093 0.00457 -0.00123 R11 R12 R13 R14 R15 1 0.00028 -0.00569 -0.00001 0.00093 -0.00067 R16 A1 A2 A3 A4 1 0.00522 -0.02137 0.01819 -0.00134 0.00212 A5 A6 A7 A8 A9 1 0.00072 -0.00124 -0.01151 0.02106 -0.01747 A10 A11 A12 A13 A14 1 -0.02151 0.02026 0.00253 0.01394 -0.01995 A15 A16 A17 A18 A19 1 0.01547 0.01819 -0.02137 -0.00134 0.00212 A20 A21 A22 A23 A24 1 0.00072 -0.00124 -0.01747 0.02106 0.00253 A25 A26 A27 A28 A29 1 0.01394 0.01547 -0.01995 -0.01151 0.02026 A30 D1 D2 D3 D4 1 -0.02151 -0.06682 -0.07080 -0.07668 -0.08066 D5 D6 D7 D8 D9 1 -0.10064 -0.07551 -0.08908 -0.09620 -0.07107 D10 D11 D12 D13 D14 1 -0.08465 0.19676 0.21256 0.20888 0.20686 D15 D16 D17 D18 D19 1 0.22265 0.21898 0.21119 0.22699 0.22331 D20 D21 D22 D23 D24 1 -0.08629 -0.09026 -0.07668 -0.08066 -0.06682 D25 D26 D27 D28 D29 1 -0.07080 -0.08908 -0.07551 -0.08465 -0.07107 D30 D31 D32 D33 D34 1 -0.08629 -0.09026 0.19676 0.21119 0.20686 D35 D36 D37 D38 D39 1 0.20888 0.22331 0.21898 0.21256 0.22699 D40 D41 D42 1 0.22265 -0.10064 -0.09620 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05321 0.00457 0.00093 0.00345 2 R2 0.00409 0.00028 0.00000 0.01428 3 R3 0.00300 -0.00123 -0.00365 0.01746 4 R4 -0.05364 -0.00569 0.00000 0.02021 5 R5 0.00000 -0.00001 -0.00210 0.02848 6 R6 0.58155 0.00522 0.00000 0.04024 7 R7 -0.00409 -0.00067 0.00000 0.04142 8 R8 -0.00300 0.00093 -0.00038 0.05262 9 R9 -0.05321 0.00457 0.00000 0.05380 10 R10 -0.00300 -0.00123 -0.00069 0.06172 11 R11 -0.00409 0.00028 0.00047 0.06215 12 R12 0.05364 -0.00569 0.00000 0.06423 13 R13 0.00000 -0.00001 0.00053 0.06595 14 R14 0.00300 0.00093 0.00000 0.06746 15 R15 0.00409 -0.00067 0.00055 0.07209 16 R16 -0.58155 0.00522 0.00000 0.07905 17 A1 -0.04305 -0.02137 0.00000 0.08140 18 A2 -0.01334 0.01819 -0.00023 0.08204 19 A3 -0.02076 -0.00134 0.00038 0.08305 20 A4 0.00394 0.00212 0.00000 0.08587 21 A5 -0.00926 0.00072 0.00000 0.09691 22 A6 0.00540 -0.00124 0.00108 0.09881 23 A7 -0.10939 -0.01151 0.00000 0.14703 24 A8 0.04163 0.02106 -0.00055 0.14731 25 A9 0.01537 -0.01747 -0.00153 0.15650 26 A10 -0.04128 -0.02151 0.00000 0.15757 27 A11 -0.00210 0.02026 0.00004 0.19039 28 A12 0.02076 0.00253 0.00229 0.32373 29 A13 -0.10942 0.01394 -0.00013 0.34436 30 A14 -0.00174 -0.01995 0.00000 0.34436 31 A15 -0.04159 0.01547 0.00000 0.34436 32 A16 0.01334 0.01819 0.00005 0.34438 33 A17 0.04305 -0.02137 0.00022 0.34440 34 A18 0.02076 -0.00134 0.00000 0.34441 35 A19 -0.00394 0.00212 0.00000 0.34441 36 A20 0.00926 0.00072 0.00014 0.34496 37 A21 -0.00540 -0.00124 0.00000 0.34597 38 A22 -0.01537 -0.01747 0.00000 0.38470 39 A23 -0.04163 0.02106 0.00174 0.40319 40 A24 -0.02076 0.00253 0.00216 0.40631 41 A25 0.10942 0.01394 0.00000 0.42243 42 A26 0.04159 0.01547 0.00945 0.57610 43 A27 0.00174 -0.01995 0.000001000.00000 44 A28 0.10939 -0.01151 0.000001000.00000 45 A29 0.00210 0.02026 0.000001000.00000 46 A30 0.04128 -0.02151 0.000001000.00000 47 D1 0.16626 -0.06682 0.000001000.00000 48 D2 0.16485 -0.07080 0.000001000.00000 49 D3 -0.00488 -0.07668 0.000001000.00000 50 D4 -0.00628 -0.08066 0.000001000.00000 51 D5 0.05838 -0.10064 0.000001000.00000 52 D6 0.16678 -0.07551 0.000001000.00000 53 D7 -0.00423 -0.08908 0.000001000.00000 54 D8 0.05643 -0.09620 0.000001000.00000 55 D9 0.16484 -0.07107 0.000001000.00000 56 D10 -0.00617 -0.08465 0.000001000.00000 57 D11 0.00249 0.19676 0.000001000.00000 58 D12 -0.00337 0.21256 0.000001000.00000 59 D13 0.01196 0.20888 0.000001000.00000 60 D14 -0.00970 0.20686 0.000001000.00000 61 D15 -0.01556 0.22265 0.000001000.00000 62 D16 -0.00023 0.21898 0.000001000.00000 63 D17 0.00584 0.21119 0.000001000.00000 64 D18 -0.00001 0.22699 0.000001000.00000 65 D19 0.01531 0.22331 0.000001000.00000 66 D20 -0.05721 -0.08629 0.000001000.00000 67 D21 -0.05580 -0.09026 0.000001000.00000 68 D22 0.00488 -0.07668 0.000001000.00000 69 D23 0.00628 -0.08066 0.000001000.00000 70 D24 -0.16626 -0.06682 0.000001000.00000 71 D25 -0.16485 -0.07080 0.000001000.00000 72 D26 0.00423 -0.08908 0.000001000.00000 73 D27 -0.16678 -0.07551 0.000001000.00000 74 D28 0.00617 -0.08465 0.000001000.00000 75 D29 -0.16484 -0.07107 0.000001000.00000 76 D30 0.05721 -0.08629 0.000001000.00000 77 D31 0.05580 -0.09026 0.000001000.00000 78 D32 -0.00249 0.19676 0.000001000.00000 79 D33 -0.00584 0.21119 0.000001000.00000 80 D34 0.00970 0.20686 0.000001000.00000 81 D35 -0.01196 0.20888 0.000001000.00000 82 D36 -0.01531 0.22331 0.000001000.00000 83 D37 0.00023 0.21898 0.000001000.00000 84 D38 0.00337 0.21256 0.000001000.00000 85 D39 0.00001 0.22699 0.000001000.00000 86 D40 0.01556 0.22265 0.000001000.00000 87 D41 -0.05838 -0.10064 0.000001000.00000 88 D42 -0.05643 -0.09620 0.000001000.00000 RFO step: Lambda0=3.687088498D-03 Lambda=-1.11085483D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.076 Iteration 1 RMS(Cart)= 0.03812429 RMS(Int)= 0.00057835 Iteration 2 RMS(Cart)= 0.00075222 RMS(Int)= 0.00017379 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61244 -0.00121 0.00000 -0.00127 -0.00126 2.61119 R2 2.02897 0.00003 0.00000 -0.00004 -0.00004 2.02893 R3 2.02993 0.00022 0.00000 0.00046 0.00046 2.03039 R4 2.61432 -0.00096 0.00000 0.00192 0.00191 2.61623 R5 2.03666 -0.00143 0.00000 -0.00004 -0.00004 2.03662 R6 4.01032 0.00401 0.00000 -0.00437 -0.00438 4.00594 R7 2.02893 0.00014 0.00000 0.00028 0.00028 2.02921 R8 2.02987 0.00001 0.00000 -0.00025 -0.00025 2.02963 R9 2.61244 -0.00121 0.00000 -0.00127 -0.00126 2.61119 R10 2.02993 0.00022 0.00000 0.00046 0.00046 2.03039 R11 2.02897 0.00003 0.00000 -0.00004 -0.00004 2.02893 R12 2.61432 -0.00096 0.00000 0.00192 0.00191 2.61623 R13 2.03666 -0.00143 0.00000 -0.00004 -0.00004 2.03662 R14 2.02987 0.00001 0.00000 -0.00025 -0.00025 2.02963 R15 2.02893 0.00014 0.00000 0.00028 0.00028 2.02921 R16 4.01032 0.00401 0.00000 -0.00437 -0.00438 4.00594 A1 2.09962 -0.00029 0.00000 0.00609 0.00617 2.10579 A2 2.06713 -0.00013 0.00000 -0.00586 -0.00581 2.06131 A3 2.00525 -0.00002 0.00000 -0.00005 -0.00008 2.00517 A4 2.09964 0.00278 0.00000 -0.00042 -0.00072 2.09892 A5 2.05382 -0.00118 0.00000 -0.00022 -0.00009 2.05372 A6 2.05675 -0.00167 0.00000 0.00013 0.00024 2.05699 A7 1.79327 0.00044 0.00000 0.00502 0.00439 1.79766 A8 2.09250 -0.00060 0.00000 -0.00716 -0.00709 2.08542 A9 2.07307 0.00012 0.00000 0.00526 0.00531 2.07838 A10 1.75342 0.00136 0.00000 0.00740 0.00772 1.76114 A11 1.60546 -0.00084 0.00000 -0.00592 -0.00577 1.59969 A12 2.00473 -0.00001 0.00000 -0.00128 -0.00131 2.00342 A13 1.78769 0.00047 0.00000 -0.00280 -0.00336 1.78433 A14 1.61361 -0.00067 0.00000 0.00648 0.00657 1.62018 A15 1.74741 0.00105 0.00000 -0.00419 -0.00387 1.74354 A16 2.06713 -0.00013 0.00000 -0.00586 -0.00581 2.06131 A17 2.09962 -0.00029 0.00000 0.00609 0.00617 2.10579 A18 2.00525 -0.00002 0.00000 -0.00005 -0.00008 2.00517 A19 2.09964 0.00278 0.00000 -0.00042 -0.00072 2.09892 A20 2.05382 -0.00118 0.00000 -0.00022 -0.00009 2.05372 A21 2.05675 -0.00167 0.00000 0.00013 0.00024 2.05699 A22 2.07307 0.00012 0.00000 0.00526 0.00531 2.07838 A23 2.09250 -0.00060 0.00000 -0.00716 -0.00709 2.08542 A24 2.00473 -0.00001 0.00000 -0.00128 -0.00131 2.00342 A25 1.78769 0.00047 0.00000 -0.00280 -0.00336 1.78433 A26 1.74741 0.00105 0.00000 -0.00419 -0.00387 1.74354 A27 1.61361 -0.00067 0.00000 0.00648 0.00657 1.62018 A28 1.79327 0.00044 0.00000 0.00502 0.00439 1.79766 A29 1.60546 -0.00084 0.00000 -0.00592 -0.00577 1.59969 A30 1.75342 0.00136 0.00000 0.00740 0.00772 1.76114 D1 3.11361 -0.00096 0.00000 0.01819 0.01797 3.13158 D2 0.38155 -0.00037 0.00000 0.01952 0.01946 0.40102 D3 -0.54185 -0.00191 0.00000 0.01850 0.01846 -0.52339 D4 3.00928 -0.00132 0.00000 0.01983 0.01994 3.02923 D5 -1.14009 0.00204 0.00000 0.03300 0.03317 -1.10692 D6 -3.06292 0.00031 0.00000 0.02358 0.02380 -3.03912 D7 0.59625 0.00135 0.00000 0.03066 0.03067 0.62691 D8 1.59129 0.00156 0.00000 0.03159 0.03161 1.62290 D9 -0.33154 -0.00017 0.00000 0.02217 0.02223 -0.30930 D10 -2.95556 0.00087 0.00000 0.02925 0.02910 -2.92645 D11 -0.06065 0.00030 0.00000 -0.05875 -0.05874 -0.11939 D12 2.03088 0.00006 0.00000 -0.06352 -0.06355 1.96733 D13 -2.23080 0.00003 0.00000 -0.06271 -0.06273 -2.29353 D14 2.10619 0.00036 0.00000 -0.06173 -0.06171 2.04448 D15 -2.08547 0.00012 0.00000 -0.06650 -0.06652 -2.15199 D16 -0.06397 0.00009 0.00000 -0.06570 -0.06569 -0.12966 D17 -2.15703 0.00033 0.00000 -0.06341 -0.06338 -2.22041 D18 -0.06551 0.00009 0.00000 -0.06818 -0.06818 -0.13369 D19 1.95600 0.00007 0.00000 -0.06737 -0.06736 1.88863 D20 1.19894 -0.00246 0.00000 0.02265 0.02241 1.22135 D21 -1.53311 -0.00187 0.00000 0.02398 0.02390 -1.50922 D22 -0.54185 -0.00191 0.00000 0.01850 0.01846 -0.52339 D23 3.00928 -0.00132 0.00000 0.01983 0.01994 3.02923 D24 3.11361 -0.00096 0.00000 0.01819 0.01797 3.13158 D25 0.38155 -0.00037 0.00000 0.01952 0.01946 0.40102 D26 0.59625 0.00135 0.00000 0.03066 0.03067 0.62691 D27 -3.06292 0.00031 0.00000 0.02358 0.02380 -3.03912 D28 -2.95556 0.00087 0.00000 0.02925 0.02910 -2.92645 D29 -0.33154 -0.00017 0.00000 0.02217 0.02223 -0.30930 D30 1.19894 -0.00246 0.00000 0.02265 0.02241 1.22135 D31 -1.53311 -0.00187 0.00000 0.02398 0.02390 -1.50922 D32 -0.06065 0.00030 0.00000 -0.05875 -0.05874 -0.11939 D33 -2.15703 0.00033 0.00000 -0.06341 -0.06338 -2.22041 D34 2.10619 0.00036 0.00000 -0.06173 -0.06171 2.04448 D35 -2.23080 0.00003 0.00000 -0.06271 -0.06273 -2.29353 D36 1.95600 0.00007 0.00000 -0.06737 -0.06736 1.88863 D37 -0.06397 0.00009 0.00000 -0.06570 -0.06569 -0.12966 D38 2.03088 0.00006 0.00000 -0.06352 -0.06355 1.96733 D39 -0.06551 0.00009 0.00000 -0.06818 -0.06818 -0.13369 D40 -2.08547 0.00012 0.00000 -0.06650 -0.06652 -2.15199 D41 -1.14009 0.00204 0.00000 0.03300 0.03317 -1.10692 D42 1.59129 0.00156 0.00000 0.03159 0.03161 1.62290 Item Value Threshold Converged? Maximum Force 0.004012 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.113348 0.001800 NO RMS Displacement 0.038108 0.001200 NO Predicted change in Energy= 3.539093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024921 -0.601617 0.222548 2 6 0 0.066080 0.321746 1.246481 3 6 0 1.146209 0.299251 2.112222 4 6 0 0.948943 -1.580580 3.071962 5 6 0 -0.271003 -2.024428 2.598623 6 6 0 -0.409904 -2.401716 1.273839 7 1 0 -0.864326 -0.595718 -0.446867 8 1 0 -0.847489 0.776678 1.592800 9 1 0 -1.156392 -1.715257 3.129666 10 1 0 0.406628 -2.898822 0.784240 11 1 0 -1.382615 -2.653990 0.895333 12 1 0 0.887435 -0.980826 -0.199610 13 1 0 1.158651 0.959396 2.959057 14 1 0 2.115598 0.037793 1.730817 15 1 0 1.840638 -1.967636 2.614274 16 1 0 1.061500 -1.277753 4.095866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381781 0.000000 3 C 2.398745 1.384447 0.000000 4 C 3.166376 2.780409 2.119854 0.000000 5 C 2.780409 2.728818 2.764879 1.381781 0.000000 6 C 2.119854 2.764879 3.227940 2.398745 1.384447 7 H 1.073663 2.138884 3.375227 4.079222 3.415882 8 H 2.110428 1.077733 2.114844 3.312364 3.031536 9 H 3.312364 3.031536 3.224191 2.110428 1.077733 10 H 2.403931 3.271346 3.540931 2.695467 2.125026 11 H 2.551119 3.328217 4.073991 3.365425 2.129137 12 H 1.074435 2.112463 2.655209 3.326661 3.203309 13 H 3.365425 2.129137 1.073813 2.551119 3.328217 14 H 2.695467 2.125026 1.074032 2.403931 3.271346 15 H 3.326661 3.203309 2.423441 1.074435 2.112463 16 H 4.079222 3.415882 2.535539 1.073663 2.138884 6 7 8 9 10 6 C 0.000000 7 H 2.535539 0.000000 8 H 3.224191 2.458454 0.000000 9 H 2.114844 3.759024 2.943997 0.000000 10 H 1.074032 2.904348 3.966848 3.056940 0.000000 11 H 1.073813 2.511296 3.541511 2.434058 1.809330 12 H 2.423441 1.810555 3.051478 3.975009 2.208584 13 H 4.073991 4.255718 2.434058 3.541511 4.492351 14 H 3.540931 3.744808 3.056940 3.966848 3.527080 15 H 2.655209 4.309243 3.975009 3.051478 2.504500 16 H 3.375227 4.981004 3.759024 2.458454 3.744808 11 12 13 14 15 11 H 0.000000 12 H 3.025145 0.000000 13 H 4.875813 3.716881 0.000000 14 H 4.492351 2.504500 1.809330 0.000000 15 H 3.716881 3.130549 3.025145 2.208584 0.000000 16 H 4.255718 4.309243 2.511296 2.904348 1.810555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.197844 1.035207 0.240783 2 6 0 0.036224 1.363928 -0.431453 3 6 0 -1.197844 1.081697 0.129006 4 6 0 -1.197844 -1.035207 0.240783 5 6 0 -0.036224 -1.363928 -0.431453 6 6 0 1.197844 -1.081697 0.129006 7 1 0 2.158214 1.242864 -0.192023 8 1 0 0.090603 1.469207 -1.502652 9 1 0 -0.090603 -1.469207 -1.502652 10 1 0 1.320490 -1.168922 1.192441 11 1 0 2.090092 -1.254951 -0.442791 12 1 0 1.177236 1.031600 1.315014 13 1 0 -2.090092 1.254951 -0.442791 14 1 0 -1.320490 1.168922 1.192441 15 1 0 -1.177236 -1.031600 1.315014 16 1 0 -2.158214 -1.242864 -0.192023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5514220 3.8396849 2.4366330 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.9842385191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.601290152 A.U. after 10 cycles Convg = 0.6768D-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 -0.002136484 0.002073400 0.000614170 2 6 0.004385428 -0.000316451 -0.002123686 3 6 -0.002987379 0.001161451 0.000797923 4 6 -0.002540616 -0.000086816 0.001666879 5 6 0.003448885 -0.003011150 -0.001697156 6 6 -0.002469778 0.001156460 0.001863565 7 1 -0.000548549 0.000194177 0.000707780 8 1 0.001834365 0.001729884 -0.001835981 9 1 0.000978957 -0.002924834 0.000463907 10 1 0.000054891 -0.000394857 0.000466243 11 1 -0.000013293 -0.000888359 0.000088826 12 1 -0.000095482 0.000805767 -0.001504923 13 1 0.000465554 0.000696262 -0.000309396 14 1 -0.000061638 0.000397723 -0.000462953 15 1 0.000513219 -0.000983200 0.001301190 16 1 -0.000828080 0.000390542 -0.000036390 ------------------------------------------------------------------- Cartesian Forces: Max 0.004385428 RMS 0.001563350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003966331 RMS 0.001190428 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 11 12 13 Eigenvalues --- 0.00344 0.01423 0.01743 0.02022 0.02851 Eigenvalues --- 0.04019 0.04147 0.05265 0.05381 0.06138 Eigenvalues --- 0.06244 0.06429 0.06598 0.06744 0.07214 Eigenvalues --- 0.07901 0.08133 0.08195 0.08307 0.08595 Eigenvalues --- 0.09701 0.09891 0.14693 0.14720 0.15645 Eigenvalues --- 0.15799 0.19061 0.32364 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34496 0.34597 0.38449 0.40228 0.40715 Eigenvalues --- 0.42235 0.575771000.000001000.000001000.00000 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 0.00057 -0.00158 -0.00578 0.00017 R6 R7 R8 R9 R10 1 0.00841 -0.00138 0.00086 0.00310 -0.00158 R11 R12 R13 R14 R15 1 0.00057 -0.00578 0.00017 0.00086 -0.00138 R16 A1 A2 A3 A4 1 0.00841 -0.02150 0.01724 -0.00069 0.00299 A5 A6 A7 A8 A9 1 -0.00078 0.00050 -0.00922 0.02047 -0.01709 A10 A11 A12 A13 A14 1 -0.02706 0.02334 0.00283 0.01417 -0.01976 A15 A16 A17 A18 A19 1 0.01577 0.01724 -0.02150 -0.00069 0.00299 A20 A21 A22 A23 A24 1 -0.00078 0.00050 -0.01709 0.02047 0.00283 A25 A26 A27 A28 A29 1 0.01417 0.01577 -0.01976 -0.00922 0.02334 A30 D1 D2 D3 D4 1 -0.02706 -0.05964 -0.06695 -0.07018 -0.07748 D5 D6 D7 D8 D9 1 -0.10916 -0.07872 -0.09250 -0.10214 -0.07170 D10 D11 D12 D13 D14 1 -0.08548 0.19835 0.21333 0.21052 0.20619 D15 D16 D17 D18 D19 1 0.22117 0.21835 0.21104 0.22602 0.22320 D20 D21 D22 D23 D24 1 -0.07979 -0.08709 -0.07018 -0.07748 -0.05964 D25 D26 D27 D28 D29 1 -0.06695 -0.09250 -0.07872 -0.08548 -0.07170 D30 D31 D32 D33 D34 1 -0.07979 -0.08709 0.19835 0.21104 0.20619 D35 D36 D37 D38 D39 1 0.21052 0.22320 0.21835 0.21333 0.22602 D40 D41 D42 1 0.22117 -0.10916 -0.10214 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05301 0.00310 0.00182 0.00344 2 R2 0.00409 0.00057 0.00000 0.01423 3 R3 0.00300 -0.00158 -0.00350 0.01743 4 R4 -0.05388 -0.00578 0.00000 0.02022 5 R5 0.00000 0.00017 -0.00203 0.02851 6 R6 0.58158 0.00841 0.00000 0.04019 7 R7 -0.00409 -0.00138 0.00000 0.04147 8 R8 -0.00300 0.00086 -0.00044 0.05265 9 R9 -0.05301 0.00310 0.00000 0.05381 10 R10 -0.00300 -0.00158 -0.00057 0.06138 11 R11 -0.00409 0.00057 0.00037 0.06244 12 R12 0.05388 -0.00578 0.00000 0.06429 13 R13 0.00000 0.00017 0.00068 0.06598 14 R14 0.00300 0.00086 0.00000 0.06744 15 R15 0.00409 -0.00138 0.00065 0.07214 16 R16 -0.58158 0.00841 0.00000 0.07901 17 A1 -0.04366 -0.02150 0.00000 0.08133 18 A2 -0.01257 0.01724 -0.00036 0.08195 19 A3 -0.02086 -0.00069 0.00046 0.08307 20 A4 0.00740 0.00299 0.00000 0.08595 21 A5 -0.01089 -0.00078 0.00000 0.09701 22 A6 0.00364 0.00050 0.00103 0.09891 23 A7 -0.10922 -0.00922 0.00000 0.14693 24 A8 0.04150 0.02047 -0.00066 0.14720 25 A9 0.01638 -0.01709 -0.00151 0.15645 26 A10 -0.04149 -0.02706 0.00000 0.15799 27 A11 -0.00216 0.02334 0.00025 0.19061 28 A12 0.02091 0.00283 0.00230 0.32364 29 A13 -0.10939 0.01417 -0.00022 0.34436 30 A14 -0.00163 -0.01976 0.00000 0.34436 31 A15 -0.04169 0.01577 0.00000 0.34436 32 A16 0.01257 0.01724 0.00003 0.34438 33 A17 0.04366 -0.02150 0.00024 0.34440 34 A18 0.02086 -0.00069 0.00000 0.34441 35 A19 -0.00740 0.00299 0.00000 0.34441 36 A20 0.01089 -0.00078 0.00015 0.34496 37 A21 -0.00364 0.00050 0.00000 0.34597 38 A22 -0.01638 -0.01709 0.00000 0.38449 39 A23 -0.04150 0.02047 0.00197 0.40228 40 A24 -0.02091 0.00283 0.00204 0.40715 41 A25 0.10939 0.01417 0.00000 0.42235 42 A26 0.04169 0.01577 0.00926 0.57577 43 A27 0.00163 -0.01976 0.000001000.00000 44 A28 0.10922 -0.00922 0.000001000.00000 45 A29 0.00216 0.02334 0.000001000.00000 46 A30 0.04149 -0.02706 0.000001000.00000 47 D1 0.16606 -0.05964 0.000001000.00000 48 D2 0.16493 -0.06695 0.000001000.00000 49 D3 -0.00515 -0.07018 0.000001000.00000 50 D4 -0.00628 -0.07748 0.000001000.00000 51 D5 0.05899 -0.10916 0.000001000.00000 52 D6 0.16677 -0.07872 0.000001000.00000 53 D7 -0.00396 -0.09250 0.000001000.00000 54 D8 0.05678 -0.10214 0.000001000.00000 55 D9 0.16457 -0.07170 0.000001000.00000 56 D10 -0.00616 -0.08548 0.000001000.00000 57 D11 0.00498 0.19835 0.000001000.00000 58 D12 -0.00209 0.21333 0.000001000.00000 59 D13 0.01312 0.21052 0.000001000.00000 60 D14 -0.00880 0.20619 0.000001000.00000 61 D15 -0.01587 0.22117 0.000001000.00000 62 D16 -0.00066 0.21835 0.000001000.00000 63 D17 0.00699 0.21104 0.000001000.00000 64 D18 -0.00007 0.22602 0.000001000.00000 65 D19 0.01513 0.22320 0.000001000.00000 66 D20 -0.05631 -0.07979 0.000001000.00000 67 D21 -0.05518 -0.08709 0.000001000.00000 68 D22 0.00515 -0.07018 0.000001000.00000 69 D23 0.00628 -0.07748 0.000001000.00000 70 D24 -0.16606 -0.05964 0.000001000.00000 71 D25 -0.16493 -0.06695 0.000001000.00000 72 D26 0.00396 -0.09250 0.000001000.00000 73 D27 -0.16677 -0.07872 0.000001000.00000 74 D28 0.00616 -0.08548 0.000001000.00000 75 D29 -0.16457 -0.07170 0.000001000.00000 76 D30 0.05631 -0.07979 0.000001000.00000 77 D31 0.05518 -0.08709 0.000001000.00000 78 D32 -0.00498 0.19835 0.000001000.00000 79 D33 -0.00699 0.21104 0.000001000.00000 80 D34 0.00880 0.20619 0.000001000.00000 81 D35 -0.01312 0.21052 0.000001000.00000 82 D36 -0.01513 0.22320 0.000001000.00000 83 D37 0.00066 0.21835 0.000001000.00000 84 D38 0.00209 0.21333 0.000001000.00000 85 D39 0.00007 0.22602 0.000001000.00000 86 D40 0.01587 0.22117 0.000001000.00000 87 D41 -0.05899 -0.10916 0.000001000.00000 88 D42 -0.05678 -0.10214 0.000001000.00000 RFO step: Lambda0=4.226394719D-03 Lambda=-1.04384594D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.129 Iteration 1 RMS(Cart)= 0.03801507 RMS(Int)= 0.00057265 Iteration 2 RMS(Cart)= 0.00074571 RMS(Int)= 0.00017585 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61119 -0.00103 0.00000 -0.00071 -0.00069 2.61050 R2 2.02893 -0.00001 0.00000 -0.00011 -0.00011 2.02882 R3 2.03039 0.00023 0.00000 0.00063 0.00063 2.03101 R4 2.61623 -0.00099 0.00000 0.00207 0.00205 2.61828 R5 2.03662 -0.00141 0.00000 -0.00013 -0.00013 2.03649 R6 4.00594 0.00397 0.00000 -0.00711 -0.00712 3.99883 R7 2.02921 0.00019 0.00000 0.00057 0.00057 2.02978 R8 2.02963 0.00001 0.00000 -0.00021 -0.00021 2.02942 R9 2.61119 -0.00103 0.00000 -0.00071 -0.00069 2.61050 R10 2.03039 0.00023 0.00000 0.00063 0.00063 2.03101 R11 2.02893 -0.00001 0.00000 -0.00011 -0.00011 2.02882 R12 2.61623 -0.00099 0.00000 0.00207 0.00205 2.61828 R13 2.03662 -0.00141 0.00000 -0.00013 -0.00013 2.03649 R14 2.02963 0.00001 0.00000 -0.00021 -0.00021 2.02942 R15 2.02921 0.00019 0.00000 0.00057 0.00057 2.02978 R16 4.00594 0.00397 0.00000 -0.00711 -0.00712 3.99883 A1 2.10579 -0.00030 0.00000 0.00589 0.00596 2.11175 A2 2.06131 -0.00008 0.00000 -0.00574 -0.00569 2.05562 A3 2.00517 -0.00002 0.00000 -0.00053 -0.00057 2.00460 A4 2.09892 0.00277 0.00000 -0.00051 -0.00083 2.09809 A5 2.05372 -0.00112 0.00000 0.00026 0.00040 2.05412 A6 2.05699 -0.00171 0.00000 -0.00062 -0.00051 2.05647 A7 1.79766 0.00035 0.00000 0.00531 0.00465 1.80231 A8 2.08542 -0.00054 0.00000 -0.00745 -0.00738 2.07803 A9 2.07838 0.00010 0.00000 0.00510 0.00514 2.08352 A10 1.76114 0.00138 0.00000 0.00971 0.01004 1.77118 A11 1.59969 -0.00087 0.00000 -0.00689 -0.00671 1.59299 A12 2.00342 0.00000 0.00000 -0.00169 -0.00172 2.00169 A13 1.78433 0.00054 0.00000 -0.00191 -0.00245 1.78188 A14 1.62018 -0.00072 0.00000 0.00667 0.00675 1.62693 A15 1.74354 0.00095 0.00000 -0.00411 -0.00378 1.73976 A16 2.06131 -0.00008 0.00000 -0.00574 -0.00569 2.05562 A17 2.10579 -0.00030 0.00000 0.00589 0.00596 2.11175 A18 2.00517 -0.00002 0.00000 -0.00053 -0.00057 2.00460 A19 2.09892 0.00277 0.00000 -0.00051 -0.00083 2.09809 A20 2.05372 -0.00112 0.00000 0.00026 0.00040 2.05412 A21 2.05699 -0.00171 0.00000 -0.00062 -0.00051 2.05647 A22 2.07838 0.00010 0.00000 0.00510 0.00514 2.08352 A23 2.08542 -0.00054 0.00000 -0.00745 -0.00738 2.07803 A24 2.00342 0.00000 0.00000 -0.00169 -0.00172 2.00169 A25 1.78433 0.00054 0.00000 -0.00191 -0.00245 1.78188 A26 1.74354 0.00095 0.00000 -0.00411 -0.00378 1.73976 A27 1.62018 -0.00072 0.00000 0.00667 0.00675 1.62693 A28 1.79766 0.00035 0.00000 0.00531 0.00465 1.80231 A29 1.59969 -0.00087 0.00000 -0.00689 -0.00671 1.59299 A30 1.76114 0.00138 0.00000 0.00971 0.01004 1.77118 D1 3.13158 -0.00105 0.00000 0.01469 0.01447 -3.13714 D2 0.40102 -0.00046 0.00000 0.01713 0.01707 0.41809 D3 -0.52339 -0.00192 0.00000 0.01362 0.01357 -0.50982 D4 3.02923 -0.00133 0.00000 0.01606 0.01617 3.04540 D5 -1.10692 0.00193 0.00000 0.03734 0.03749 -1.06943 D6 -3.03912 0.00023 0.00000 0.02508 0.02530 -3.01382 D7 0.62691 0.00115 0.00000 0.03400 0.03400 0.66091 D8 1.62290 0.00148 0.00000 0.03509 0.03509 1.65799 D9 -0.30930 -0.00023 0.00000 0.02283 0.02290 -0.28640 D10 -2.92645 0.00069 0.00000 0.03175 0.03160 -2.89486 D11 -0.11939 0.00046 0.00000 -0.05896 -0.05897 -0.17836 D12 1.96733 0.00027 0.00000 -0.06342 -0.06346 1.90387 D13 -2.29353 0.00023 0.00000 -0.06309 -0.06311 -2.35664 D14 2.04448 0.00057 0.00000 -0.06112 -0.06109 1.98339 D15 -2.15199 0.00038 0.00000 -0.06557 -0.06558 -2.21757 D16 -0.12966 0.00033 0.00000 -0.06524 -0.06524 -0.19490 D17 -2.22041 0.00054 0.00000 -0.06321 -0.06318 -2.28359 D18 -0.13369 0.00035 0.00000 -0.06766 -0.06767 -0.20137 D19 1.88863 0.00031 0.00000 -0.06733 -0.06732 1.82131 D20 1.22135 -0.00248 0.00000 0.01855 0.01830 1.23965 D21 -1.50922 -0.00189 0.00000 0.02100 0.02090 -1.48832 D22 -0.52339 -0.00192 0.00000 0.01362 0.01357 -0.50982 D23 3.02923 -0.00133 0.00000 0.01606 0.01617 3.04540 D24 3.13158 -0.00105 0.00000 0.01469 0.01447 -3.13714 D25 0.40102 -0.00046 0.00000 0.01713 0.01707 0.41809 D26 0.62691 0.00115 0.00000 0.03400 0.03400 0.66091 D27 -3.03912 0.00023 0.00000 0.02508 0.02530 -3.01382 D28 -2.92645 0.00069 0.00000 0.03175 0.03160 -2.89486 D29 -0.30930 -0.00023 0.00000 0.02283 0.02290 -0.28640 D30 1.22135 -0.00248 0.00000 0.01855 0.01830 1.23965 D31 -1.50922 -0.00189 0.00000 0.02100 0.02090 -1.48832 D32 -0.11939 0.00046 0.00000 -0.05896 -0.05897 -0.17836 D33 -2.22041 0.00054 0.00000 -0.06321 -0.06318 -2.28359 D34 2.04448 0.00057 0.00000 -0.06112 -0.06109 1.98339 D35 -2.29353 0.00023 0.00000 -0.06309 -0.06311 -2.35664 D36 1.88863 0.00031 0.00000 -0.06733 -0.06732 1.82131 D37 -0.12966 0.00033 0.00000 -0.06524 -0.06524 -0.19490 D38 1.96733 0.00027 0.00000 -0.06342 -0.06346 1.90387 D39 -0.13369 0.00035 0.00000 -0.06766 -0.06767 -0.20137 D40 -2.15199 0.00038 0.00000 -0.06557 -0.06558 -2.21757 D41 -1.10692 0.00193 0.00000 0.03734 0.03749 -1.06943 D42 1.62290 0.00148 0.00000 0.03509 0.03509 1.65799 Item Value Threshold Converged? Maximum Force 0.003966 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.114235 0.001800 NO RMS Displacement 0.037988 0.001200 NO Predicted change in Energy= 5.720404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001192 -0.614074 0.221393 2 6 0 0.064273 0.319769 1.237402 3 6 0 1.125527 0.310360 2.128104 4 6 0 0.967910 -1.587271 3.051132 5 6 0 -0.264316 -2.024523 2.605322 6 6 0 -0.435963 -2.392972 1.280753 7 1 0 -0.813204 -0.615786 -0.478169 8 1 0 -0.859161 0.772129 1.559898 9 1 0 -1.135826 -1.714485 3.158231 10 1 0 0.352145 -2.917146 0.773368 11 1 0 -1.424644 -2.616091 0.925157 12 1 0 0.927950 -0.999156 -0.163253 13 1 0 1.098200 0.965025 2.979213 14 1 0 2.111703 0.080912 1.770161 15 1 0 1.843231 -1.967617 2.556893 16 1 0 1.116017 -1.302554 4.075646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381418 0.000000 3 C 2.398802 1.385532 0.000000 4 C 3.144690 2.782620 2.116087 0.000000 5 C 2.782620 2.734022 2.758818 1.381418 0.000000 6 C 2.116087 2.758818 3.234850 2.398802 1.385532 7 H 1.073606 2.142058 3.377733 4.070885 3.434200 8 H 2.110299 1.077666 2.115437 3.335975 3.044341 9 H 3.335975 3.044341 3.205445 2.110299 1.077666 10 H 2.394156 3.282653 3.584720 2.708494 2.129050 11 H 2.556631 3.306606 4.063811 3.361926 2.125857 12 H 1.074766 2.108871 2.646541 3.267988 3.184004 13 H 3.361926 2.125857 1.074114 2.556631 3.306606 14 H 2.708494 2.129050 1.073924 2.394156 3.282653 15 H 3.267988 3.184004 2.426548 1.074766 2.108871 16 H 4.070885 3.434200 2.528736 1.073606 2.142058 6 7 8 9 10 6 C 0.000000 7 H 2.528736 0.000000 8 H 3.205445 2.466199 0.000000 9 H 2.115437 3.812431 2.968916 0.000000 10 H 1.073924 2.867165 3.961898 3.057453 0.000000 11 H 1.074114 2.518810 3.493236 2.425474 1.808494 12 H 2.426548 1.810459 3.049666 3.975314 2.210768 13 H 4.063811 4.255105 2.425474 3.493236 4.526986 14 H 3.584720 3.754391 3.057453 3.961898 3.616350 15 H 2.646541 4.253902 3.975314 3.049666 2.511156 16 H 3.377733 4.993073 3.812431 2.466199 3.754391 11 12 13 14 15 11 H 0.000000 12 H 3.055129 0.000000 13 H 4.838210 3.709728 0.000000 14 H 4.526986 2.511156 1.808494 0.000000 15 H 3.709728 3.029001 3.055129 2.210768 0.000000 16 H 4.255105 4.253902 2.518810 2.867165 1.810459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196024 1.020683 0.267209 2 6 0 0.053899 1.365948 -0.428964 3 6 0 -1.196024 1.088847 0.100757 4 6 0 -1.196024 -1.020683 0.267209 5 6 0 -0.053899 -1.365948 -0.428964 6 6 0 1.196024 -1.088847 0.100757 7 1 0 2.170760 1.233083 -0.129536 8 1 0 0.133638 1.478430 -1.497773 9 1 0 -0.133638 -1.478430 -1.497773 10 1 0 1.356028 -1.196113 1.157263 11 1 0 2.067755 -1.255571 -0.504230 12 1 0 1.140483 0.996498 1.340266 13 1 0 -2.067755 1.255571 -0.504230 14 1 0 -1.356028 1.196113 1.157263 15 1 0 -1.140483 -0.996498 1.340266 16 1 0 -2.170760 -1.233083 -0.129536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5550017 3.8419170 2.4416439 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.0575843216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.600721121 A.U. after 10 cycles Convg = 0.7719D-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 -0.001851518 0.002270885 0.000278955 2 6 0.004303602 -0.000364270 -0.001627531 3 6 -0.003037709 0.001429910 0.000652479 4 6 -0.002311474 -0.000502667 0.001751361 5 6 0.003102733 -0.002781549 -0.001984583 6 6 -0.002551191 0.000943959 0.002073262 7 1 -0.000813640 0.000354230 0.000940386 8 1 0.001724538 0.001547050 -0.001770844 9 1 0.000998623 -0.002703704 0.000442743 10 1 0.000374515 -0.000123450 0.000639257 11 1 0.000151076 -0.001091957 -0.000208440 12 1 -0.000270581 0.000580524 -0.001723158 13 1 0.000859367 0.000662774 -0.000284359 14 1 -0.000212090 0.000054461 -0.000718472 15 1 0.000726402 -0.000774133 0.001500852 16 1 -0.001192654 0.000497937 0.000038095 ------------------------------------------------------------------- Cartesian Forces: Max 0.004303602 RMS 0.001541655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003890378 RMS 0.001166750 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 12 13 14 Eigenvalues --- 0.00348 0.01415 0.01739 0.02023 0.02853 Eigenvalues --- 0.04012 0.04155 0.05267 0.05380 0.06102 Eigenvalues --- 0.06277 0.06437 0.06600 0.06739 0.07220 Eigenvalues --- 0.07892 0.08124 0.08187 0.08311 0.08609 Eigenvalues --- 0.09718 0.09909 0.14677 0.14702 0.15638 Eigenvalues --- 0.15871 0.19100 0.32348 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34496 0.34597 0.38414 0.40134 0.40796 Eigenvalues --- 0.42220 0.575191000.000001000.000001000.00000 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 0.00034 -0.00149 -0.00658 0.00027 R6 R7 R8 R9 R10 1 0.01031 -0.00143 0.00057 0.00321 -0.00149 R11 R12 R13 R14 R15 1 0.00034 -0.00658 0.00027 0.00057 -0.00143 R16 A1 A2 A3 A4 1 0.01031 -0.02142 0.01684 -0.00036 0.00404 A5 A6 A7 A8 A9 1 -0.00061 0.00018 -0.00759 0.02021 -0.01756 A10 A11 A12 A13 A14 1 -0.03024 0.02504 0.00348 0.01425 -0.01811 A15 A16 A17 A18 A19 1 0.01390 0.01684 -0.02142 -0.00036 0.00404 A20 A21 A22 A23 A24 1 -0.00061 0.00018 -0.01756 0.02021 0.00348 A25 A26 A27 A28 A29 1 0.01425 0.01390 -0.01811 -0.00759 0.02504 A30 D1 D2 D3 D4 1 -0.03024 -0.05318 -0.06271 -0.06349 -0.07301 D5 D6 D7 D8 D9 1 -0.11694 -0.08382 -0.09744 -0.10758 -0.07446 D10 D11 D12 D13 D14 1 -0.08809 0.19850 0.21361 0.21134 0.20504 D15 D16 D17 D18 D19 1 0.22016 0.21788 0.21084 0.22595 0.22368 D20 D21 D22 D23 D24 1 -0.07128 -0.08080 -0.06349 -0.07301 -0.05318 D25 D26 D27 D28 D29 1 -0.06271 -0.09744 -0.08382 -0.08809 -0.07446 D30 D31 D32 D33 D34 1 -0.07128 -0.08080 0.19850 0.21084 0.20504 D35 D36 D37 D38 D39 1 0.21134 0.22368 0.21788 0.21361 0.22595 D40 D41 D42 1 0.22016 -0.11694 -0.10758 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05278 0.00321 0.00268 0.00348 2 R2 0.00409 0.00034 0.00000 0.01415 3 R3 0.00300 -0.00149 -0.00324 0.01739 4 R4 -0.05414 -0.00658 0.00000 0.02023 5 R5 0.00000 0.00027 -0.00185 0.02853 6 R6 0.58167 0.01031 0.00000 0.04012 7 R7 -0.00409 -0.00143 0.00000 0.04155 8 R8 -0.00300 0.00057 -0.00042 0.05267 9 R9 -0.05278 0.00321 0.00000 0.05380 10 R10 -0.00300 -0.00149 -0.00046 0.06102 11 R11 -0.00409 0.00034 0.00035 0.06277 12 R12 0.05414 -0.00658 0.00000 0.06437 13 R13 0.00000 0.00027 0.00069 0.06600 14 R14 0.00300 0.00057 0.00000 0.06739 15 R15 0.00409 -0.00143 0.00072 0.07220 16 R16 -0.58167 0.01031 0.00000 0.07892 17 A1 -0.04435 -0.02142 0.00000 0.08124 18 A2 -0.01187 0.01684 -0.00041 0.08187 19 A3 -0.02099 -0.00036 0.00055 0.08311 20 A4 0.01077 0.00404 0.00000 0.08609 21 A5 -0.01243 -0.00061 0.00000 0.09718 22 A6 0.00185 0.00018 0.00098 0.09909 23 A7 -0.10892 -0.00759 0.00000 0.14677 24 A8 0.04158 0.02021 -0.00050 0.14702 25 A9 0.01738 -0.01756 -0.00147 0.15638 26 A10 -0.04179 -0.03024 0.00000 0.15871 27 A11 -0.00222 0.02504 0.00032 0.19100 28 A12 0.02111 0.00348 0.00226 0.32348 29 A13 -0.10934 0.01425 -0.00018 0.34436 30 A14 -0.00142 -0.01811 0.00000 0.34436 31 A15 -0.04189 0.01390 0.00000 0.34436 32 A16 0.01187 0.01684 0.00004 0.34438 33 A17 0.04435 -0.02142 0.00017 0.34440 34 A18 0.02099 -0.00036 0.00000 0.34441 35 A19 -0.01077 0.00404 0.00000 0.34441 36 A20 0.01243 -0.00061 0.00013 0.34496 37 A21 -0.00185 0.00018 0.00000 0.34597 38 A22 -0.01738 -0.01756 0.00000 0.38414 39 A23 -0.04158 0.02021 0.00185 0.40134 40 A24 -0.02111 0.00348 0.00203 0.40796 41 A25 0.10934 0.01425 0.00000 0.42220 42 A26 0.04189 0.01390 0.00898 0.57519 43 A27 0.00142 -0.01811 0.000001000.00000 44 A28 0.10892 -0.00759 0.000001000.00000 45 A29 0.00222 0.02504 0.000001000.00000 46 A30 0.04179 -0.03024 0.000001000.00000 47 D1 0.16580 -0.05318 0.000001000.00000 48 D2 0.16498 -0.06271 0.000001000.00000 49 D3 -0.00548 -0.06349 0.000001000.00000 50 D4 -0.00630 -0.07301 0.000001000.00000 51 D5 0.05949 -0.11694 0.000001000.00000 52 D6 0.16668 -0.08382 0.000001000.00000 53 D7 -0.00368 -0.09744 0.000001000.00000 54 D8 0.05701 -0.10758 0.000001000.00000 55 D9 0.16421 -0.07446 0.000001000.00000 56 D10 -0.00615 -0.08809 0.000001000.00000 57 D11 0.00754 0.19850 0.000001000.00000 58 D12 -0.00072 0.21361 0.000001000.00000 59 D13 0.01440 0.21134 0.000001000.00000 60 D14 -0.00800 0.20504 0.000001000.00000 61 D15 -0.01625 0.22016 0.000001000.00000 62 D16 -0.00113 0.21788 0.000001000.00000 63 D17 0.00809 0.21084 0.000001000.00000 64 D18 -0.00016 0.22595 0.000001000.00000 65 D19 0.01496 0.22368 0.000001000.00000 66 D20 -0.05524 -0.07128 0.000001000.00000 67 D21 -0.05442 -0.08080 0.000001000.00000 68 D22 0.00548 -0.06349 0.000001000.00000 69 D23 0.00630 -0.07301 0.000001000.00000 70 D24 -0.16580 -0.05318 0.000001000.00000 71 D25 -0.16498 -0.06271 0.000001000.00000 72 D26 0.00368 -0.09744 0.000001000.00000 73 D27 -0.16668 -0.08382 0.000001000.00000 74 D28 0.00615 -0.08809 0.000001000.00000 75 D29 -0.16421 -0.07446 0.000001000.00000 76 D30 0.05524 -0.07128 0.000001000.00000 77 D31 0.05442 -0.08080 0.000001000.00000 78 D32 -0.00754 0.19850 0.000001000.00000 79 D33 -0.00809 0.21084 0.000001000.00000 80 D34 0.00800 0.20504 0.000001000.00000 81 D35 -0.01440 0.21134 0.000001000.00000 82 D36 -0.01496 0.22368 0.000001000.00000 83 D37 0.00113 0.21788 0.000001000.00000 84 D38 0.00072 0.21361 0.000001000.00000 85 D39 0.00016 0.22595 0.000001000.00000 86 D40 0.01625 0.22016 0.000001000.00000 87 D41 -0.05949 -0.11694 0.000001000.00000 88 D42 -0.05701 -0.10758 0.000001000.00000 RFO step: Lambda0=4.937587381D-03 Lambda=-9.16783306D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.162 Iteration 1 RMS(Cart)= 0.03787511 RMS(Int)= 0.00056801 Iteration 2 RMS(Cart)= 0.00073596 RMS(Int)= 0.00017528 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61050 -0.00104 0.00000 -0.00072 -0.00068 2.60982 R2 2.02882 0.00000 0.00000 -0.00002 -0.00002 2.02880 R3 2.03101 0.00018 0.00000 0.00061 0.00061 2.03162 R4 2.61828 -0.00092 0.00000 0.00238 0.00236 2.62063 R5 2.03649 -0.00136 0.00000 -0.00017 -0.00017 2.03633 R6 3.99883 0.00389 0.00000 -0.00841 -0.00841 3.99041 R7 2.02978 0.00016 0.00000 0.00060 0.00060 2.03038 R8 2.02942 0.00003 0.00000 -0.00010 -0.00010 2.02932 R9 2.61050 -0.00104 0.00000 -0.00072 -0.00068 2.60982 R10 2.03101 0.00018 0.00000 0.00061 0.00061 2.03162 R11 2.02882 0.00000 0.00000 -0.00002 -0.00002 2.02880 R12 2.61828 -0.00092 0.00000 0.00238 0.00236 2.62063 R13 2.03649 -0.00136 0.00000 -0.00017 -0.00017 2.03633 R14 2.02942 0.00003 0.00000 -0.00010 -0.00010 2.02932 R15 2.02978 0.00016 0.00000 0.00060 0.00060 2.03038 R16 3.99883 0.00389 0.00000 -0.00841 -0.00841 3.99041 A1 2.11175 -0.00033 0.00000 0.00572 0.00579 2.11755 A2 2.05562 -0.00002 0.00000 -0.00564 -0.00559 2.05003 A3 2.00460 -0.00001 0.00000 -0.00074 -0.00078 2.00383 A4 2.09809 0.00268 0.00000 -0.00074 -0.00106 2.09703 A5 2.05412 -0.00112 0.00000 0.00018 0.00032 2.05445 A6 2.05647 -0.00162 0.00000 -0.00057 -0.00047 2.05600 A7 1.80231 0.00027 0.00000 0.00525 0.00458 1.80689 A8 2.07803 -0.00046 0.00000 -0.00752 -0.00745 2.07059 A9 2.08352 0.00008 0.00000 0.00521 0.00525 2.08877 A10 1.77118 0.00128 0.00000 0.01087 0.01118 1.78236 A11 1.59299 -0.00083 0.00000 -0.00749 -0.00728 1.58570 A12 2.00169 0.00001 0.00000 -0.00202 -0.00206 1.99964 A13 1.78188 0.00058 0.00000 -0.00145 -0.00196 1.77992 A14 1.62693 -0.00081 0.00000 0.00615 0.00621 1.63313 A15 1.73976 0.00091 0.00000 -0.00349 -0.00316 1.73659 A16 2.05562 -0.00002 0.00000 -0.00564 -0.00559 2.05003 A17 2.11175 -0.00033 0.00000 0.00572 0.00579 2.11755 A18 2.00460 -0.00001 0.00000 -0.00074 -0.00078 2.00383 A19 2.09809 0.00268 0.00000 -0.00074 -0.00106 2.09703 A20 2.05412 -0.00112 0.00000 0.00018 0.00032 2.05445 A21 2.05647 -0.00162 0.00000 -0.00057 -0.00047 2.05600 A22 2.08352 0.00008 0.00000 0.00521 0.00525 2.08877 A23 2.07803 -0.00046 0.00000 -0.00752 -0.00745 2.07059 A24 2.00169 0.00001 0.00000 -0.00202 -0.00206 1.99964 A25 1.78188 0.00058 0.00000 -0.00145 -0.00196 1.77992 A26 1.73976 0.00091 0.00000 -0.00349 -0.00316 1.73659 A27 1.62693 -0.00081 0.00000 0.00615 0.00621 1.63313 A28 1.80231 0.00027 0.00000 0.00525 0.00458 1.80689 A29 1.59299 -0.00083 0.00000 -0.00749 -0.00728 1.58570 A30 1.77118 0.00128 0.00000 0.01087 0.01118 1.78236 D1 -3.13714 -0.00107 0.00000 0.01207 0.01185 -3.12529 D2 0.41809 -0.00052 0.00000 0.01519 0.01513 0.43321 D3 -0.50982 -0.00184 0.00000 0.01033 0.01028 -0.49954 D4 3.04540 -0.00129 0.00000 0.01345 0.01355 3.05895 D5 -1.06943 0.00172 0.00000 0.04042 0.04054 -1.02889 D6 -3.01382 0.00017 0.00000 0.02690 0.02711 -2.98672 D7 0.66091 0.00092 0.00000 0.03639 0.03637 0.69728 D8 1.65799 0.00129 0.00000 0.03747 0.03745 1.69544 D9 -0.28640 -0.00026 0.00000 0.02395 0.02401 -0.26239 D10 -2.89486 0.00049 0.00000 0.03345 0.03328 -2.86157 D11 -0.17836 0.00063 0.00000 -0.05880 -0.05881 -0.23716 D12 1.90387 0.00049 0.00000 -0.06322 -0.06326 1.84061 D13 -2.35664 0.00044 0.00000 -0.06315 -0.06318 -2.41982 D14 1.98339 0.00077 0.00000 -0.06042 -0.06040 1.92299 D15 -2.21757 0.00063 0.00000 -0.06484 -0.06485 -2.28242 D16 -0.19490 0.00058 0.00000 -0.06478 -0.06477 -0.25967 D17 -2.28359 0.00074 0.00000 -0.06294 -0.06292 -2.34651 D18 -0.20137 0.00059 0.00000 -0.06736 -0.06738 -0.26874 D19 1.82131 0.00054 0.00000 -0.06730 -0.06730 1.75401 D20 1.23965 -0.00247 0.00000 0.01495 0.01468 1.25432 D21 -1.48832 -0.00192 0.00000 0.01807 0.01795 -1.47037 D22 -0.50982 -0.00184 0.00000 0.01033 0.01028 -0.49954 D23 3.04540 -0.00129 0.00000 0.01345 0.01355 3.05895 D24 -3.13714 -0.00107 0.00000 0.01207 0.01185 -3.12529 D25 0.41809 -0.00052 0.00000 0.01519 0.01513 0.43321 D26 0.66091 0.00092 0.00000 0.03639 0.03637 0.69728 D27 -3.01382 0.00017 0.00000 0.02690 0.02711 -2.98672 D28 -2.89486 0.00049 0.00000 0.03345 0.03328 -2.86157 D29 -0.28640 -0.00026 0.00000 0.02395 0.02401 -0.26239 D30 1.23965 -0.00247 0.00000 0.01495 0.01468 1.25432 D31 -1.48832 -0.00192 0.00000 0.01807 0.01795 -1.47037 D32 -0.17836 0.00063 0.00000 -0.05880 -0.05881 -0.23716 D33 -2.28359 0.00074 0.00000 -0.06294 -0.06292 -2.34651 D34 1.98339 0.00077 0.00000 -0.06042 -0.06040 1.92299 D35 -2.35664 0.00044 0.00000 -0.06315 -0.06318 -2.41982 D36 1.82131 0.00054 0.00000 -0.06730 -0.06730 1.75401 D37 -0.19490 0.00058 0.00000 -0.06478 -0.06477 -0.25967 D38 1.90387 0.00049 0.00000 -0.06322 -0.06326 1.84061 D39 -0.20137 0.00059 0.00000 -0.06736 -0.06738 -0.26874 D40 -2.21757 0.00063 0.00000 -0.06484 -0.06485 -2.28242 D41 -1.06943 0.00172 0.00000 0.04042 0.04054 -1.02889 D42 1.65799 0.00129 0.00000 0.03747 0.03745 1.69544 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.001167 0.000300 NO Maximum Displacement 0.114668 0.001800 NO RMS Displacement 0.037844 0.001200 NO Predicted change in Energy= 8.187300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026936 -0.627044 0.221399 2 6 0 0.063671 0.318336 1.227493 3 6 0 1.104529 0.320212 2.143880 4 6 0 0.986234 -1.593018 3.029633 5 6 0 -0.256889 -2.025989 2.611902 6 6 0 -0.461327 -2.383132 1.287588 7 1 0 -0.761857 -0.636808 -0.506829 8 1 0 -0.868289 0.770407 1.524571 9 1 0 -1.114243 -1.718054 3.187483 10 1 0 0.297034 -2.932417 0.761872 11 1 0 -1.464599 -2.577061 0.955566 12 1 0 0.966204 -1.018374 -0.125657 13 1 0 1.037520 0.968740 2.997884 14 1 0 2.106151 0.121950 1.811242 15 1 0 1.844576 -1.965218 2.499984 16 1 0 1.169380 -1.326009 4.053239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381056 0.000000 3 C 2.398840 1.386779 0.000000 4 C 3.120823 2.784261 2.111635 0.000000 5 C 2.784261 2.741388 2.752665 1.381056 0.000000 6 C 2.111635 2.752665 3.239322 2.398840 1.386779 7 H 1.073594 2.145150 3.380169 4.059153 3.451276 8 H 2.110107 1.077577 2.116183 3.360096 3.062014 9 H 3.360096 3.062014 3.188508 2.110107 1.077577 10 H 2.383235 3.292211 3.625133 2.722449 2.133320 11 H 2.562468 3.285251 4.050519 3.358076 2.122662 12 H 1.075087 2.105320 2.638512 3.207253 3.163143 13 H 3.358076 2.122662 1.074431 2.562468 3.285251 14 H 2.722449 2.133320 1.073872 2.383235 3.292211 15 H 3.207253 3.163143 2.428512 1.075087 2.105320 16 H 4.059153 3.451276 2.521884 1.073594 2.145150 6 7 8 9 10 6 C 0.000000 7 H 2.521884 0.000000 8 H 3.188508 2.473492 0.000000 9 H 2.116183 3.865387 3.003033 0.000000 10 H 1.073872 2.828546 3.956082 3.057772 0.000000 11 H 1.074431 2.529235 3.447447 2.417043 1.807524 12 H 2.428512 1.810271 3.047680 3.974256 2.213381 13 H 4.050519 4.254240 2.417043 3.447447 4.557093 14 H 3.625133 3.764921 3.057772 3.956082 3.701789 15 H 2.638512 4.195127 3.974256 3.047680 2.520197 16 H 3.380169 4.999889 3.865387 2.473492 3.764921 11 12 13 14 15 11 H 0.000000 12 H 3.083399 0.000000 13 H 4.796287 3.702731 0.000000 14 H 4.557093 2.520197 1.807524 0.000000 15 H 3.702731 2.926096 3.083399 2.213381 0.000000 16 H 4.254240 4.195127 2.529235 2.828546 1.810271 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729833 1.379213 0.292863 2 6 0 -1.322707 0.359511 -0.425487 3 6 0 -1.322707 -0.934745 0.072564 4 6 0 0.729833 -1.379213 0.292863 5 6 0 1.322707 -0.359511 -0.425487 6 6 0 1.322707 0.934745 0.072564 7 1 0 -0.731852 2.390422 -0.067772 8 1 0 -1.420002 0.488002 -1.490943 9 1 0 1.420002 -0.488002 -1.490943 10 1 0 1.487694 1.101170 1.120554 11 1 0 1.658996 1.731711 -0.564740 12 1 0 -0.704892 1.282044 1.363259 13 1 0 -1.658996 -1.731711 -0.564740 14 1 0 -1.487694 -1.101170 1.120554 15 1 0 0.704892 -1.282044 1.363259 16 1 0 0.731852 -2.390422 -0.067772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5599962 3.8438023 2.4480516 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.1484595666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.599905409 A.U. after 13 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 -0.001570200 0.002435245 -0.000141422 2 6 0.004154072 -0.000437164 -0.000968225 3 6 -0.003065695 0.001718138 0.000414697 4 6 -0.002005417 -0.000916512 0.001885273 5 6 0.002631625 -0.002445040 -0.002341201 6 6 -0.002571775 0.000676361 0.002334731 7 1 -0.001062956 0.000551935 0.001137012 8 1 0.001600234 0.001325664 -0.001660996 9 1 0.001004692 -0.002432098 0.000390558 10 1 0.000716137 0.000124846 0.000827651 11 1 0.000281083 -0.001288797 -0.000535975 12 1 -0.000435736 0.000305743 -0.001932039 13 1 0.001255854 0.000635988 -0.000213599 14 1 -0.000350256 -0.000280253 -0.001006094 15 1 0.000966902 -0.000531355 0.001672986 16 1 -0.001548564 0.000557300 0.000136642 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154072 RMS 0.001532760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003770466 RMS 0.001138348 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 13 14 15 Eigenvalues --- 0.00354 0.01405 0.01733 0.02025 0.02856 Eigenvalues --- 0.04001 0.04163 0.05267 0.05380 0.06066 Eigenvalues --- 0.06317 0.06444 0.06598 0.06730 0.07225 Eigenvalues --- 0.07878 0.08114 0.08179 0.08313 0.08630 Eigenvalues --- 0.09739 0.09930 0.14656 0.14679 0.15627 Eigenvalues --- 0.15967 0.19152 0.32327 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34496 0.34597 0.38368 0.40037 0.40876 Eigenvalues --- 0.42200 0.574441000.000001000.000001000.00000 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 0.00264 0.00025 -0.00146 -0.00688 0.00040 R6 R7 R8 R9 R10 1 0.01142 -0.00160 0.00041 0.00264 -0.00146 R11 R12 R13 R14 R15 1 0.00025 -0.00688 0.00040 0.00041 -0.00160 R16 A1 A2 A3 A4 1 0.01142 -0.02120 0.01590 0.00010 0.00444 A5 A6 A7 A8 A9 1 -0.00067 0.00029 -0.00551 0.01965 -0.01786 A10 A11 A12 A13 A14 1 -0.03241 0.02585 0.00393 0.01462 -0.01551 A15 A16 A17 A18 A19 1 0.01142 0.01590 -0.02120 0.00010 0.00444 A20 A21 A22 A23 A24 1 -0.00067 0.00029 -0.01786 0.01965 0.00393 A25 A26 A27 A28 A29 1 0.01462 0.01142 -0.01551 -0.00551 0.02585 A30 D1 D2 D3 D4 1 -0.03241 -0.04753 -0.05818 -0.05818 -0.06884 D5 D6 D7 D8 D9 1 -0.12391 -0.08950 -0.10228 -0.11347 -0.07906 D10 D11 D12 D13 D14 1 -0.09184 0.19834 0.21333 0.21181 0.20382 D15 D16 D17 D18 D19 1 0.21881 0.21728 0.21035 0.22534 0.22382 D20 D21 D22 D23 D24 1 -0.06306 -0.07372 -0.05818 -0.06884 -0.04753 D25 D26 D27 D28 D29 1 -0.05818 -0.10228 -0.08950 -0.09184 -0.07906 D30 D31 D32 D33 D34 1 -0.06306 -0.07372 0.19834 0.21035 0.20382 D35 D36 D37 D38 D39 1 0.21181 0.22382 0.21728 0.21333 0.22534 D40 D41 D42 1 0.21881 -0.12391 -0.11347 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05253 0.00264 0.00357 0.00354 2 R2 0.00409 0.00025 0.00000 0.01405 3 R3 0.00300 -0.00146 -0.00292 0.01733 4 R4 -0.05445 -0.00688 0.00000 0.02025 5 R5 0.00000 0.00040 -0.00160 0.02856 6 R6 0.58179 0.01142 0.00000 0.04001 7 R7 -0.00409 -0.00160 0.00000 0.04163 8 R8 -0.00300 0.00041 -0.00037 0.05267 9 R9 -0.05253 0.00264 0.00000 0.05380 10 R10 -0.00300 -0.00146 -0.00035 0.06066 11 R11 -0.00409 0.00025 0.00029 0.06317 12 R12 0.05445 -0.00688 0.00000 0.06444 13 R13 0.00000 0.00040 0.00061 0.06598 14 R14 0.00300 0.00041 0.00000 0.06730 15 R15 0.00409 -0.00160 0.00077 0.07225 16 R16 -0.58179 0.01142 0.00000 0.07878 17 A1 -0.04513 -0.02120 0.00000 0.08114 18 A2 -0.01117 0.01590 -0.00045 0.08179 19 A3 -0.02114 0.00010 0.00063 0.08313 20 A4 0.01403 0.00444 0.00000 0.08630 21 A5 -0.01387 -0.00067 0.00000 0.09739 22 A6 0.00007 0.00029 0.00093 0.09930 23 A7 -0.10852 -0.00551 0.00000 0.14656 24 A8 0.04175 0.01965 -0.00035 0.14679 25 A9 0.01836 -0.01786 -0.00136 0.15627 26 A10 -0.04215 -0.03241 0.00000 0.15967 27 A11 -0.00228 0.02585 0.00034 0.19152 28 A12 0.02133 0.00393 0.00221 0.32327 29 A13 -0.10926 0.01462 -0.00015 0.34436 30 A14 -0.00114 -0.01551 0.00000 0.34436 31 A15 -0.04220 0.01142 0.00000 0.34436 32 A16 0.01117 0.01590 0.00003 0.34438 33 A17 0.04513 -0.02120 0.00012 0.34440 34 A18 0.02114 0.00010 0.00000 0.34441 35 A19 -0.01403 0.00444 0.00000 0.34441 36 A20 0.01387 -0.00067 0.00010 0.34496 37 A21 -0.00007 0.00029 0.00000 0.34597 38 A22 -0.01836 -0.01786 0.00000 0.38368 39 A23 -0.04175 0.01965 0.00183 0.40037 40 A24 -0.02133 0.00393 0.00192 0.40876 41 A25 0.10926 0.01462 0.00000 0.42200 42 A26 0.04220 0.01142 0.00857 0.57444 43 A27 0.00114 -0.01551 0.000001000.00000 44 A28 0.10852 -0.00551 0.000001000.00000 45 A29 0.00228 0.02585 0.000001000.00000 46 A30 0.04215 -0.03241 0.000001000.00000 47 D1 0.16546 -0.04753 0.000001000.00000 48 D2 0.16500 -0.05818 0.000001000.00000 49 D3 -0.00587 -0.05818 0.000001000.00000 50 D4 -0.00633 -0.06884 0.000001000.00000 51 D5 0.05993 -0.12391 0.000001000.00000 52 D6 0.16657 -0.08950 0.000001000.00000 53 D7 -0.00339 -0.10228 0.000001000.00000 54 D8 0.05715 -0.11347 0.000001000.00000 55 D9 0.16380 -0.07906 0.000001000.00000 56 D10 -0.00617 -0.09184 0.000001000.00000 57 D11 0.01009 0.19834 0.000001000.00000 58 D12 0.00071 0.21333 0.000001000.00000 59 D13 0.01578 0.21181 0.000001000.00000 60 D14 -0.00729 0.20382 0.000001000.00000 61 D15 -0.01667 0.21881 0.000001000.00000 62 D16 -0.00160 0.21728 0.000001000.00000 63 D17 0.00913 0.21035 0.000001000.00000 64 D18 -0.00026 0.22534 0.000001000.00000 65 D19 0.01481 0.22382 0.000001000.00000 66 D20 -0.05402 -0.06306 0.000001000.00000 67 D21 -0.05355 -0.07372 0.000001000.00000 68 D22 0.00587 -0.05818 0.000001000.00000 69 D23 0.00633 -0.06884 0.000001000.00000 70 D24 -0.16546 -0.04753 0.000001000.00000 71 D25 -0.16500 -0.05818 0.000001000.00000 72 D26 0.00339 -0.10228 0.000001000.00000 73 D27 -0.16657 -0.08950 0.000001000.00000 74 D28 0.00617 -0.09184 0.000001000.00000 75 D29 -0.16380 -0.07906 0.000001000.00000 76 D30 0.05402 -0.06306 0.000001000.00000 77 D31 0.05355 -0.07372 0.000001000.00000 78 D32 -0.01009 0.19834 0.000001000.00000 79 D33 -0.00913 0.21035 0.000001000.00000 80 D34 0.00729 0.20382 0.000001000.00000 81 D35 -0.01578 0.21181 0.000001000.00000 82 D36 -0.01481 0.22382 0.000001000.00000 83 D37 0.00160 0.21728 0.000001000.00000 84 D38 -0.00071 0.21333 0.000001000.00000 85 D39 0.00026 0.22534 0.000001000.00000 86 D40 0.01667 0.21881 0.000001000.00000 87 D41 -0.05993 -0.12391 0.000001000.00000 88 D42 -0.05715 -0.11347 0.000001000.00000 RFO step: Lambda0=5.754136947D-03 Lambda=-7.68235742D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.185 Iteration 1 RMS(Cart)= 0.03779260 RMS(Int)= 0.00056531 Iteration 2 RMS(Cart)= 0.00072911 RMS(Int)= 0.00017519 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60982 -0.00096 0.00000 -0.00052 -0.00047 2.60935 R2 2.02880 0.00000 0.00000 0.00001 0.00001 2.02881 R3 2.03162 0.00013 0.00000 0.00059 0.00059 2.03221 R4 2.62063 -0.00089 0.00000 0.00248 0.00245 2.62308 R5 2.03633 -0.00129 0.00000 -0.00021 -0.00021 2.03612 R6 3.99041 0.00377 0.00000 -0.00883 -0.00884 3.98157 R7 2.03038 0.00014 0.00000 0.00065 0.00065 2.03103 R8 2.02932 0.00004 0.00000 -0.00004 -0.00004 2.02928 R9 2.60982 -0.00096 0.00000 -0.00052 -0.00047 2.60935 R10 2.03162 0.00013 0.00000 0.00059 0.00059 2.03221 R11 2.02880 0.00000 0.00000 0.00001 0.00001 2.02881 R12 2.62063 -0.00089 0.00000 0.00248 0.00245 2.62308 R13 2.03633 -0.00129 0.00000 -0.00021 -0.00021 2.03612 R14 2.02932 0.00004 0.00000 -0.00004 -0.00004 2.02928 R15 2.03038 0.00014 0.00000 0.00065 0.00065 2.03103 R16 3.99041 0.00377 0.00000 -0.00883 -0.00884 3.98157 A1 2.11755 -0.00035 0.00000 0.00558 0.00564 2.12319 A2 2.05003 0.00004 0.00000 -0.00526 -0.00521 2.04482 A3 2.00383 0.00000 0.00000 -0.00090 -0.00093 2.00289 A4 2.09703 0.00258 0.00000 -0.00079 -0.00111 2.09593 A5 2.05445 -0.00110 0.00000 0.00017 0.00033 2.05477 A6 2.05600 -0.00152 0.00000 -0.00061 -0.00052 2.05548 A7 1.80689 0.00020 0.00000 0.00471 0.00403 1.81092 A8 2.07059 -0.00036 0.00000 -0.00731 -0.00722 2.06337 A9 2.08877 0.00005 0.00000 0.00526 0.00530 2.09407 A10 1.78236 0.00113 0.00000 0.01145 0.01175 1.79411 A11 1.58570 -0.00076 0.00000 -0.00781 -0.00758 1.57812 A12 1.99964 0.00002 0.00000 -0.00218 -0.00221 1.99742 A13 1.77992 0.00056 0.00000 -0.00141 -0.00190 1.77802 A14 1.63313 -0.00087 0.00000 0.00519 0.00522 1.63836 A15 1.73659 0.00088 0.00000 -0.00274 -0.00241 1.73418 A16 2.05003 0.00004 0.00000 -0.00526 -0.00521 2.04482 A17 2.11755 -0.00035 0.00000 0.00558 0.00564 2.12319 A18 2.00383 0.00000 0.00000 -0.00090 -0.00093 2.00289 A19 2.09703 0.00258 0.00000 -0.00079 -0.00111 2.09593 A20 2.05445 -0.00110 0.00000 0.00017 0.00033 2.05477 A21 2.05600 -0.00152 0.00000 -0.00061 -0.00052 2.05548 A22 2.08877 0.00005 0.00000 0.00526 0.00530 2.09407 A23 2.07059 -0.00036 0.00000 -0.00731 -0.00722 2.06337 A24 1.99964 0.00002 0.00000 -0.00218 -0.00221 1.99742 A25 1.77992 0.00056 0.00000 -0.00141 -0.00190 1.77802 A26 1.73659 0.00088 0.00000 -0.00274 -0.00241 1.73418 A27 1.63313 -0.00087 0.00000 0.00519 0.00522 1.63836 A28 1.80689 0.00020 0.00000 0.00471 0.00403 1.81092 A29 1.58570 -0.00076 0.00000 -0.00781 -0.00758 1.57812 A30 1.78236 0.00113 0.00000 0.01145 0.01175 1.79411 D1 -3.12529 -0.00104 0.00000 0.01018 0.00996 -3.11532 D2 0.43321 -0.00055 0.00000 0.01351 0.01345 0.44666 D3 -0.49954 -0.00170 0.00000 0.00856 0.00849 -0.49105 D4 3.05895 -0.00122 0.00000 0.01189 0.01198 3.07093 D5 -1.02889 0.00146 0.00000 0.04265 0.04275 -0.98613 D6 -2.98672 0.00010 0.00000 0.02877 0.02897 -2.95775 D7 0.69728 0.00068 0.00000 0.03794 0.03791 0.73519 D8 1.69544 0.00107 0.00000 0.03950 0.03946 1.73490 D9 -0.26239 -0.00029 0.00000 0.02561 0.02567 -0.23672 D10 -2.86157 0.00030 0.00000 0.03479 0.03462 -2.82696 D11 -0.23716 0.00080 0.00000 -0.05864 -0.05864 -0.29581 D12 1.84061 0.00071 0.00000 -0.06293 -0.06297 1.77764 D13 -2.41982 0.00065 0.00000 -0.06314 -0.06317 -2.48299 D14 1.92299 0.00097 0.00000 -0.05982 -0.05980 1.86319 D15 -2.28242 0.00088 0.00000 -0.06411 -0.06413 -2.34655 D16 -0.25967 0.00082 0.00000 -0.06432 -0.06432 -0.32399 D17 -2.34651 0.00094 0.00000 -0.06262 -0.06260 -2.40911 D18 -0.26874 0.00084 0.00000 -0.06691 -0.06693 -0.33567 D19 1.75401 0.00078 0.00000 -0.06712 -0.06712 1.68689 D20 1.25432 -0.00239 0.00000 0.01219 0.01190 1.26622 D21 -1.47037 -0.00191 0.00000 0.01552 0.01539 -1.45498 D22 -0.49954 -0.00170 0.00000 0.00856 0.00849 -0.49105 D23 3.05895 -0.00122 0.00000 0.01189 0.01198 3.07093 D24 -3.12529 -0.00104 0.00000 0.01018 0.00996 -3.11532 D25 0.43321 -0.00055 0.00000 0.01351 0.01345 0.44666 D26 0.69728 0.00068 0.00000 0.03794 0.03791 0.73519 D27 -2.98672 0.00010 0.00000 0.02877 0.02897 -2.95775 D28 -2.86157 0.00030 0.00000 0.03479 0.03462 -2.82696 D29 -0.26239 -0.00029 0.00000 0.02561 0.02567 -0.23672 D30 1.25432 -0.00239 0.00000 0.01219 0.01190 1.26622 D31 -1.47037 -0.00191 0.00000 0.01552 0.01539 -1.45498 D32 -0.23716 0.00080 0.00000 -0.05864 -0.05864 -0.29581 D33 -2.34651 0.00094 0.00000 -0.06262 -0.06260 -2.40911 D34 1.92299 0.00097 0.00000 -0.05982 -0.05980 1.86319 D35 -2.41982 0.00065 0.00000 -0.06314 -0.06317 -2.48299 D36 1.75401 0.00078 0.00000 -0.06712 -0.06712 1.68689 D37 -0.25967 0.00082 0.00000 -0.06432 -0.06432 -0.32399 D38 1.84061 0.00071 0.00000 -0.06293 -0.06297 1.77764 D39 -0.26874 0.00084 0.00000 -0.06691 -0.06693 -0.33567 D40 -2.28242 0.00088 0.00000 -0.06411 -0.06413 -2.34655 D41 -1.02889 0.00146 0.00000 0.04265 0.04275 -0.98613 D42 1.69544 0.00107 0.00000 0.03950 0.03946 1.73490 Item Value Threshold Converged? Maximum Force 0.003770 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.115008 0.001800 NO RMS Displacement 0.037765 0.001200 NO Predicted change in Energy= 1.092597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052333 -0.640443 0.222352 2 6 0 0.064183 0.317173 1.217068 3 6 0 1.083286 0.329095 2.159427 4 6 0 1.004021 -1.597962 3.007619 5 6 0 -0.248813 -2.028473 2.618139 6 6 0 -0.486053 -2.372490 1.294460 7 1 0 -0.710280 -0.658582 -0.533102 8 1 0 -0.874985 0.770781 1.487509 9 1 0 -1.091724 -1.725149 3.216829 10 1 0 0.241319 -2.945057 0.750172 11 1 0 -1.502529 -2.536782 0.986356 12 1 0 1.002156 -1.038791 -0.086899 13 1 0 0.976660 0.970421 3.015274 14 1 0 2.098916 0.161327 1.853643 15 1 0 1.844896 -1.960207 2.443537 16 1 0 1.221647 -1.348341 4.028867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380807 0.000000 3 C 2.398984 1.388076 0.000000 4 C 3.095200 2.785159 2.106955 0.000000 5 C 2.785159 2.750095 2.746458 1.380807 0.000000 6 C 2.106955 2.746458 3.241843 2.398984 1.388076 7 H 1.073600 2.148251 3.382617 4.044498 3.466968 8 H 2.109998 1.077467 2.116929 3.384131 3.083219 9 H 3.384131 3.083219 3.173119 2.109998 1.077467 10 H 2.371825 3.300229 3.662646 2.737234 2.137675 11 H 2.568540 3.263873 4.034325 3.354054 2.119645 12 H 1.075398 2.102085 2.631287 3.144634 3.140322 13 H 3.354054 2.119645 1.074776 2.568540 3.263873 14 H 2.737234 2.137675 1.073850 2.371825 3.300229 15 H 3.144634 3.140322 2.429335 1.075398 2.102085 16 H 4.044498 3.466968 2.515500 1.073600 2.148251 6 7 8 9 10 6 C 0.000000 7 H 2.515500 0.000000 8 H 3.173119 2.480539 0.000000 9 H 2.116929 3.917275 3.044206 0.000000 10 H 1.073850 2.789319 3.949336 3.057708 0.000000 11 H 1.074776 2.542448 3.403665 2.408841 1.806510 12 H 2.429335 1.809998 3.045812 3.971151 2.216621 13 H 4.034325 4.253280 2.408841 3.403665 4.582836 14 H 3.662646 3.776292 3.057708 3.949336 3.783905 15 H 2.631287 4.133222 3.971151 3.045812 2.531575 16 H 3.382617 5.001966 3.917275 2.480539 3.776292 11 12 13 14 15 11 H 0.000000 12 H 3.109549 0.000000 13 H 4.750090 3.696088 0.000000 14 H 4.582836 2.531575 1.806510 0.000000 15 H 3.696088 2.821759 3.109549 2.216621 0.000000 16 H 4.253280 4.133222 2.542448 2.789319 1.809998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719724 1.370059 0.317826 2 6 0 -1.323722 0.372178 -0.421124 3 6 0 -1.323722 -0.935494 0.044441 4 6 0 0.719724 -1.370059 0.317826 5 6 0 1.323722 -0.372178 -0.421124 6 6 0 1.323722 0.935494 0.044441 7 1 0 -0.725563 2.393423 -0.006690 8 1 0 -1.427858 0.527275 -1.482273 9 1 0 1.427858 -0.527275 -1.482273 10 1 0 1.513240 1.135600 1.082320 11 1 0 1.645036 1.713096 -0.624316 12 1 0 -0.680447 1.235950 1.384106 13 1 0 -1.645036 -1.713096 -0.624316 14 1 0 -1.513240 -1.135600 1.082320 15 1 0 0.680447 -1.235950 1.384106 16 1 0 0.725563 -2.393423 -0.006690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5659140 3.8453863 2.4557778 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.2534459401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.598815129 A.U. after 10 cycles Convg = 0.6565D-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 -0.001281546 0.002607414 -0.000502801 2 6 0.003929781 -0.000511411 -0.000332059 3 6 -0.003049407 0.001960628 0.000152273 4 6 -0.001741605 -0.001323340 0.001977210 5 6 0.002146576 -0.002069503 -0.002631417 6 6 -0.002529856 0.000409147 0.002568767 7 1 -0.001313609 0.000779630 0.001301690 8 1 0.001448987 0.001068262 -0.001535333 9 1 0.001010404 -0.002112881 0.000335873 10 1 0.001079967 0.000340058 0.001005026 11 1 0.000390077 -0.001496881 -0.000861306 12 1 -0.000590439 0.000042026 -0.002140334 13 1 0.001648942 0.000630814 -0.000133136 14 1 -0.000451918 -0.000606820 -0.001311330 15 1 0.001204660 -0.000302914 0.001840775 16 1 -0.001901013 0.000585771 0.000266101 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929781 RMS 0.001549984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003641676 RMS 0.001118172 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 14 15 16 Eigenvalues --- 0.00364 0.01392 0.01726 0.02026 0.02859 Eigenvalues --- 0.03990 0.04170 0.05265 0.05381 0.06034 Eigenvalues --- 0.06359 0.06452 0.06595 0.06719 0.07230 Eigenvalues --- 0.07861 0.08103 0.08170 0.08313 0.08654 Eigenvalues --- 0.09760 0.09953 0.14634 0.14652 0.15613 Eigenvalues --- 0.16079 0.19215 0.32300 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34496 0.34597 0.38311 0.39938 0.40954 Eigenvalues --- 0.42177 0.573571000.000001000.000001000.00000 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 0.00243 0.00016 -0.00129 -0.00726 0.00045 R6 R7 R8 R9 R10 1 0.01165 -0.00169 0.00023 0.00243 -0.00129 R11 R12 R13 R14 R15 1 0.00016 -0.00726 0.00045 0.00023 -0.00169 R16 A1 A2 A3 A4 1 0.01165 -0.02088 0.01516 0.00056 0.00511 A5 A6 A7 A8 A9 1 -0.00061 0.00012 -0.00366 0.01948 -0.01861 A10 A11 A12 A13 A14 1 -0.03381 0.02608 0.00439 0.01478 -0.01271 A15 A16 A17 A18 A19 1 0.00843 0.01516 -0.02088 0.00056 0.00511 A20 A21 A22 A23 A24 1 -0.00061 0.00012 -0.01861 0.01948 0.00439 A25 A26 A27 A28 A29 1 0.01478 0.00843 -0.01271 -0.00366 0.02608 A30 D1 D2 D3 D4 1 -0.03381 -0.04199 -0.05396 -0.05236 -0.06434 D5 D6 D7 D8 D9 1 -0.13023 -0.09549 -0.10739 -0.11843 -0.08368 D10 D11 D12 D13 D14 1 -0.09559 0.19752 0.21260 0.21174 0.20263 D15 D16 D17 D18 D19 1 0.21771 0.21685 0.20990 0.22499 0.22412 D20 D21 D22 D23 D24 1 -0.05418 -0.06615 -0.05236 -0.06434 -0.04199 D25 D26 D27 D28 D29 1 -0.05396 -0.10739 -0.09549 -0.09559 -0.08368 D30 D31 D32 D33 D34 1 -0.05418 -0.06615 0.19752 0.20990 0.20263 D35 D36 D37 D38 D39 1 0.21174 0.22412 0.21685 0.21260 0.22499 D40 D41 D42 1 0.21771 -0.13023 -0.11843 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05224 0.00243 0.00448 0.00364 2 R2 0.00409 0.00016 0.00000 0.01392 3 R3 0.00301 -0.00129 -0.00261 0.01726 4 R4 -0.05485 -0.00726 0.00000 0.02026 5 R5 0.00000 0.00045 -0.00137 0.02859 6 R6 0.58192 0.01165 0.00000 0.03990 7 R7 -0.00409 -0.00169 0.00000 0.04170 8 R8 -0.00301 0.00023 -0.00029 0.05265 9 R9 -0.05224 0.00243 0.00000 0.05381 10 R10 -0.00301 -0.00129 -0.00030 0.06034 11 R11 -0.00409 0.00016 0.00024 0.06359 12 R12 0.05485 -0.00726 0.00000 0.06452 13 R13 0.00000 0.00045 0.00050 0.06595 14 R14 0.00301 0.00023 0.00000 0.06719 15 R15 0.00409 -0.00169 0.00078 0.07230 16 R16 -0.58192 0.01165 0.00000 0.07861 17 A1 -0.04597 -0.02088 0.00000 0.08103 18 A2 -0.01040 0.01516 -0.00046 0.08170 19 A3 -0.02127 0.00056 0.00070 0.08313 20 A4 0.01718 0.00511 0.00000 0.08654 21 A5 -0.01522 -0.00061 0.00000 0.09760 22 A6 -0.00171 0.00012 0.00089 0.09953 23 A7 -0.10803 -0.00366 0.00000 0.14634 24 A8 0.04189 0.01948 -0.00018 0.14652 25 A9 0.01929 -0.01861 -0.00127 0.15613 26 A10 -0.04255 -0.03381 0.00000 0.16079 27 A11 -0.00234 0.02608 0.00031 0.19215 28 A12 0.02153 0.00439 0.00214 0.32300 29 A13 -0.10914 0.01478 -0.00013 0.34436 30 A14 -0.00078 -0.01271 0.00000 0.34436 31 A15 -0.04259 0.00843 0.00000 0.34436 32 A16 0.01040 0.01516 0.00003 0.34438 33 A17 0.04597 -0.02088 0.00006 0.34440 34 A18 0.02127 0.00056 0.00000 0.34441 35 A19 -0.01718 0.00511 0.00000 0.34441 36 A20 0.01522 -0.00061 0.00006 0.34496 37 A21 0.00171 0.00012 0.00000 0.34597 38 A22 -0.01929 -0.01861 0.00000 0.38311 39 A23 -0.04189 0.01948 0.00171 0.39938 40 A24 -0.02153 0.00439 0.00181 0.40954 41 A25 0.10914 0.01478 0.00000 0.42177 42 A26 0.04259 0.00843 0.00813 0.57357 43 A27 0.00078 -0.01271 0.000001000.00000 44 A28 0.10803 -0.00366 0.000001000.00000 45 A29 0.00234 0.02608 0.000001000.00000 46 A30 0.04255 -0.03381 0.000001000.00000 47 D1 0.16506 -0.04199 0.000001000.00000 48 D2 0.16500 -0.05396 0.000001000.00000 49 D3 -0.00633 -0.05236 0.000001000.00000 50 D4 -0.00639 -0.06434 0.000001000.00000 51 D5 0.06031 -0.13023 0.000001000.00000 52 D6 0.16648 -0.09549 0.000001000.00000 53 D7 -0.00309 -0.10739 0.000001000.00000 54 D8 0.05720 -0.11843 0.000001000.00000 55 D9 0.16337 -0.08368 0.000001000.00000 56 D10 -0.00620 -0.09559 0.000001000.00000 57 D11 0.01264 0.19752 0.000001000.00000 58 D12 0.00219 0.21260 0.000001000.00000 59 D13 0.01722 0.21174 0.000001000.00000 60 D14 -0.00662 0.20263 0.000001000.00000 61 D15 -0.01706 0.21771 0.000001000.00000 62 D16 -0.00203 0.21685 0.000001000.00000 63 D17 0.01010 0.20990 0.000001000.00000 64 D18 -0.00034 0.22499 0.000001000.00000 65 D19 0.01469 0.22412 0.000001000.00000 66 D20 -0.05266 -0.05418 0.000001000.00000 67 D21 -0.05260 -0.06615 0.000001000.00000 68 D22 0.00633 -0.05236 0.000001000.00000 69 D23 0.00639 -0.06434 0.000001000.00000 70 D24 -0.16506 -0.04199 0.000001000.00000 71 D25 -0.16500 -0.05396 0.000001000.00000 72 D26 0.00309 -0.10739 0.000001000.00000 73 D27 -0.16648 -0.09549 0.000001000.00000 74 D28 0.00620 -0.09559 0.000001000.00000 75 D29 -0.16337 -0.08368 0.000001000.00000 76 D30 0.05266 -0.05418 0.000001000.00000 77 D31 0.05260 -0.06615 0.000001000.00000 78 D32 -0.01264 0.19752 0.000001000.00000 79 D33 -0.01010 0.20990 0.000001000.00000 80 D34 0.00662 0.20263 0.000001000.00000 81 D35 -0.01722 0.21174 0.000001000.00000 82 D36 -0.01469 0.22412 0.000001000.00000 83 D37 0.00203 0.21685 0.000001000.00000 84 D38 -0.00219 0.21260 0.000001000.00000 85 D39 0.00034 0.22499 0.000001000.00000 86 D40 0.01706 0.21771 0.000001000.00000 87 D41 -0.06031 -0.13023 0.000001000.00000 88 D42 -0.05720 -0.11843 0.000001000.00000 RFO step: Lambda0=6.661676244D-03 Lambda=-6.33254561D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.201 Iteration 1 RMS(Cart)= 0.03769158 RMS(Int)= 0.00056301 Iteration 2 RMS(Cart)= 0.00072155 RMS(Int)= 0.00017429 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60935 -0.00093 0.00000 -0.00046 -0.00041 2.60894 R2 2.02881 0.00000 0.00000 0.00003 0.00003 2.02884 R3 2.03221 0.00008 0.00000 0.00051 0.00051 2.03272 R4 2.62308 -0.00085 0.00000 0.00258 0.00255 2.62564 R5 2.03612 -0.00120 0.00000 -0.00021 -0.00021 2.03590 R6 3.98157 0.00364 0.00000 -0.00862 -0.00864 3.97293 R7 2.03103 0.00011 0.00000 0.00067 0.00067 2.03170 R8 2.02928 0.00004 0.00000 0.00001 0.00001 2.02930 R9 2.60935 -0.00093 0.00000 -0.00046 -0.00041 2.60894 R10 2.03221 0.00008 0.00000 0.00051 0.00051 2.03272 R11 2.02881 0.00000 0.00000 0.00003 0.00003 2.02884 R12 2.62308 -0.00085 0.00000 0.00258 0.00255 2.62564 R13 2.03612 -0.00120 0.00000 -0.00021 -0.00021 2.03590 R14 2.02928 0.00004 0.00000 0.00001 0.00001 2.02930 R15 2.03103 0.00011 0.00000 0.00067 0.00067 2.03170 R16 3.98157 0.00364 0.00000 -0.00862 -0.00864 3.97293 A1 2.12319 -0.00037 0.00000 0.00545 0.00550 2.12869 A2 2.04482 0.00010 0.00000 -0.00492 -0.00487 2.03996 A3 2.00289 0.00001 0.00000 -0.00100 -0.00103 2.00186 A4 2.09593 0.00245 0.00000 -0.00097 -0.00128 2.09464 A5 2.05477 -0.00108 0.00000 0.00012 0.00028 2.05505 A6 2.05548 -0.00140 0.00000 -0.00050 -0.00042 2.05507 A7 1.81092 0.00014 0.00000 0.00406 0.00338 1.81430 A8 2.06337 -0.00028 0.00000 -0.00714 -0.00704 2.05633 A9 2.09407 0.00003 0.00000 0.00549 0.00552 2.09959 A10 1.79411 0.00096 0.00000 0.01165 0.01193 1.80604 A11 1.57812 -0.00068 0.00000 -0.00793 -0.00768 1.57044 A12 1.99742 0.00003 0.00000 -0.00228 -0.00231 1.99512 A13 1.77802 0.00054 0.00000 -0.00149 -0.00194 1.77608 A14 1.63836 -0.00092 0.00000 0.00413 0.00414 1.64250 A15 1.73418 0.00086 0.00000 -0.00184 -0.00152 1.73265 A16 2.04482 0.00010 0.00000 -0.00492 -0.00487 2.03996 A17 2.12319 -0.00037 0.00000 0.00545 0.00550 2.12869 A18 2.00289 0.00001 0.00000 -0.00100 -0.00103 2.00186 A19 2.09593 0.00245 0.00000 -0.00097 -0.00128 2.09464 A20 2.05477 -0.00108 0.00000 0.00012 0.00028 2.05505 A21 2.05548 -0.00140 0.00000 -0.00050 -0.00042 2.05507 A22 2.09407 0.00003 0.00000 0.00549 0.00552 2.09959 A23 2.06337 -0.00028 0.00000 -0.00714 -0.00704 2.05633 A24 1.99742 0.00003 0.00000 -0.00228 -0.00231 1.99512 A25 1.77802 0.00054 0.00000 -0.00149 -0.00194 1.77608 A26 1.73418 0.00086 0.00000 -0.00184 -0.00152 1.73265 A27 1.63836 -0.00092 0.00000 0.00413 0.00414 1.64250 A28 1.81092 0.00014 0.00000 0.00406 0.00338 1.81430 A29 1.57812 -0.00068 0.00000 -0.00793 -0.00768 1.57044 A30 1.79411 0.00096 0.00000 0.01165 0.01193 1.80604 D1 -3.11532 -0.00099 0.00000 0.00859 0.00838 -3.10694 D2 0.44666 -0.00058 0.00000 0.01219 0.01213 0.45879 D3 -0.49105 -0.00155 0.00000 0.00716 0.00708 -0.48397 D4 3.07093 -0.00114 0.00000 0.01076 0.01083 3.08176 D5 -0.98613 0.00116 0.00000 0.04433 0.04441 -0.94172 D6 -2.95775 0.00001 0.00000 0.03066 0.03084 -2.92691 D7 0.73519 0.00044 0.00000 0.03917 0.03912 0.77432 D8 1.73490 0.00082 0.00000 0.04088 0.04083 1.77573 D9 -0.23672 -0.00033 0.00000 0.02721 0.02726 -0.20946 D10 -2.82696 0.00010 0.00000 0.03572 0.03554 -2.79142 D11 -0.29581 0.00099 0.00000 -0.05830 -0.05831 -0.35411 D12 1.77764 0.00094 0.00000 -0.06256 -0.06260 1.71504 D13 -2.48299 0.00088 0.00000 -0.06298 -0.06300 -2.54599 D14 1.86319 0.00117 0.00000 -0.05933 -0.05931 1.80388 D15 -2.34655 0.00112 0.00000 -0.06358 -0.06360 -2.41015 D16 -0.32399 0.00106 0.00000 -0.06400 -0.06401 -0.38800 D17 -2.40911 0.00113 0.00000 -0.06235 -0.06234 -2.47145 D18 -0.33567 0.00109 0.00000 -0.06661 -0.06663 -0.40230 D19 1.68689 0.00103 0.00000 -0.06703 -0.06703 1.61986 D20 1.26622 -0.00229 0.00000 0.00961 0.00931 1.27553 D21 -1.45498 -0.00188 0.00000 0.01321 0.01306 -1.44192 D22 -0.49105 -0.00155 0.00000 0.00716 0.00708 -0.48397 D23 3.07093 -0.00114 0.00000 0.01076 0.01083 3.08176 D24 -3.11532 -0.00099 0.00000 0.00859 0.00838 -3.10694 D25 0.44666 -0.00058 0.00000 0.01219 0.01213 0.45879 D26 0.73519 0.00044 0.00000 0.03917 0.03912 0.77432 D27 -2.95775 0.00001 0.00000 0.03066 0.03084 -2.92691 D28 -2.82696 0.00010 0.00000 0.03572 0.03554 -2.79142 D29 -0.23672 -0.00033 0.00000 0.02721 0.02726 -0.20946 D30 1.26622 -0.00229 0.00000 0.00961 0.00931 1.27553 D31 -1.45498 -0.00188 0.00000 0.01321 0.01306 -1.44192 D32 -0.29581 0.00099 0.00000 -0.05830 -0.05831 -0.35411 D33 -2.40911 0.00113 0.00000 -0.06235 -0.06234 -2.47145 D34 1.86319 0.00117 0.00000 -0.05933 -0.05931 1.80388 D35 -2.48299 0.00088 0.00000 -0.06298 -0.06300 -2.54599 D36 1.68689 0.00103 0.00000 -0.06703 -0.06703 1.61986 D37 -0.32399 0.00106 0.00000 -0.06400 -0.06401 -0.38800 D38 1.77764 0.00094 0.00000 -0.06256 -0.06260 1.71504 D39 -0.33567 0.00109 0.00000 -0.06661 -0.06663 -0.40230 D40 -2.34655 0.00112 0.00000 -0.06358 -0.06360 -2.41015 D41 -0.98613 0.00116 0.00000 0.04433 0.04441 -0.94172 D42 1.73490 0.00082 0.00000 0.04088 0.04083 1.77573 Item Value Threshold Converged? Maximum Force 0.003642 0.000450 NO RMS Force 0.001118 0.000300 NO Maximum Displacement 0.115267 0.001800 NO RMS Displacement 0.037669 0.001200 NO Predicted change in Energy= 1.385712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077330 -0.654065 0.224125 2 6 0 0.065694 0.316274 1.206135 3 6 0 1.061867 0.337072 2.174490 4 6 0 1.021214 -1.602260 2.985269 5 6 0 -0.240135 -2.031902 2.624102 6 6 0 -0.509976 -2.361207 1.301511 7 1 0 -0.658563 -0.680892 -0.557154 8 1 0 -0.879444 0.772836 1.448940 9 1 0 -1.068258 -1.735277 3.246128 10 1 0 0.185196 -2.955242 0.738456 11 1 0 -1.538236 -2.495249 1.017580 12 1 0 1.035799 -1.060073 -0.047091 13 1 0 0.915664 0.969963 3.031214 14 1 0 2.090053 0.199115 1.897053 15 1 0 1.844064 -1.952862 2.387725 16 1 0 1.272764 -1.369710 4.002766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380592 0.000000 3 C 2.399081 1.389426 0.000000 4 C 3.068209 2.785518 2.102385 0.000000 5 C 2.785518 2.760090 2.740328 1.380592 0.000000 6 C 2.102385 2.740328 3.242452 2.399081 1.389426 7 H 1.073618 2.151297 3.384969 4.027324 3.481480 8 H 2.109890 1.077353 2.117783 3.407916 3.107455 9 H 3.407916 3.107455 3.159188 2.109890 1.077353 10 H 2.360420 3.306934 3.697306 2.752754 2.142224 11 H 2.574797 3.242346 4.015099 3.349629 2.116760 12 H 1.075669 2.099049 2.624522 3.080485 3.115723 13 H 3.349629 2.116760 1.075129 2.574797 3.242346 14 H 2.752754 2.142224 1.073858 2.360420 3.306934 15 H 3.080485 3.115723 2.429217 1.075669 2.099049 16 H 4.027324 3.481480 2.510014 1.073618 2.151297 6 7 8 9 10 6 C 0.000000 7 H 2.510014 0.000000 8 H 3.159188 2.487273 0.000000 9 H 2.117783 3.967938 3.091304 0.000000 10 H 1.073858 2.750127 3.941675 3.057430 0.000000 11 H 1.075129 2.558418 3.361615 2.401013 1.805469 12 H 2.429217 1.809643 3.043981 3.965885 2.220872 13 H 4.015099 4.252047 2.401013 3.361615 4.604080 14 H 3.697306 3.788461 3.057430 3.941675 3.862744 15 H 2.624522 4.068583 3.965885 3.043981 2.544936 16 H 3.384969 4.999737 3.967938 2.487273 3.788461 11 12 13 14 15 11 H 0.000000 12 H 3.133514 0.000000 13 H 4.699366 3.689368 0.000000 14 H 4.604080 2.544936 1.805469 0.000000 15 H 3.689368 2.716375 3.133514 2.220872 0.000000 16 H 4.252047 4.068583 2.558418 2.750127 1.809643 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186604 0.972341 0.342037 2 6 0 0.105621 1.375997 -0.415968 3 6 0 -1.186604 1.104692 0.016530 4 6 0 -1.186604 -0.972341 0.342037 5 6 0 -0.105621 -1.375997 -0.415968 6 6 0 1.186604 -1.104692 0.016530 7 1 0 2.197018 1.192667 0.053633 8 1 0 0.260550 1.523533 -1.471866 9 1 0 -0.260550 -1.523533 -1.471866 10 1 0 1.459334 -1.265125 1.042712 11 1 0 1.990393 -1.248738 -0.682810 12 1 0 1.031030 0.884110 1.402733 13 1 0 -1.990393 1.248738 -0.682810 14 1 0 -1.459334 1.265125 1.042712 15 1 0 -1.031030 -0.884110 1.402733 16 1 0 -2.197018 -1.192667 0.053633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5729972 3.8461411 2.4646582 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.3699638064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.597430138 A.U. after 13 cycles Convg = 0.4027D-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 -0.000997320 0.002735363 -0.000851074 2 6 0.003657142 -0.000589476 0.000328517 3 6 -0.003019611 0.002159262 -0.000084487 4 6 -0.001462137 -0.001690716 0.002050566 5 6 0.001627195 -0.001655030 -0.002905720 6 6 -0.002473778 0.000174039 0.002763646 7 1 -0.001568960 0.001023483 0.001440365 8 1 0.001294034 0.000794224 -0.001392015 9 1 0.001012420 -0.001773883 0.000267143 10 1 0.001465914 0.000526878 0.001184224 11 1 0.000465624 -0.001733364 -0.001190404 12 1 -0.000730599 -0.000211892 -0.002371298 13 1 0.002047911 0.000665748 -0.000035463 14 1 -0.000528755 -0.000924934 -0.001641282 15 1 0.001458103 -0.000097114 0.002016489 16 1 -0.002247185 0.000597413 0.000420792 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657142 RMS 0.001598368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003484500 RMS 0.001112404 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 15 16 17 Eigenvalues --- 0.00379 0.01379 0.01720 0.02028 0.02861 Eigenvalues --- 0.03977 0.04177 0.05260 0.05382 0.06007 Eigenvalues --- 0.06403 0.06458 0.06591 0.06704 0.07236 Eigenvalues --- 0.07841 0.08091 0.08161 0.08311 0.08681 Eigenvalues --- 0.09778 0.09976 0.14610 0.14622 0.15594 Eigenvalues --- 0.16204 0.19286 0.32270 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34497 0.34597 0.38245 0.39838 0.41032 Eigenvalues --- 0.42149 0.572631000.000001000.000001000.00000 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 0.00198 0.00010 -0.00106 -0.00765 0.00053 R6 R7 R8 R9 R10 1 0.01207 -0.00182 0.00011 0.00198 -0.00106 R11 R12 R13 R14 R15 1 0.00010 -0.00765 0.00053 0.00011 -0.00182 R16 A1 A2 A3 A4 1 0.01207 -0.02056 0.01436 0.00117 0.00518 A5 A6 A7 A8 A9 1 -0.00050 0.00027 -0.00163 0.01949 -0.01956 A10 A11 A12 A13 A14 1 -0.03481 0.02568 0.00481 0.01519 -0.00999 A15 A16 A17 A18 A19 1 0.00509 0.01436 -0.02056 0.00117 0.00518 A20 A21 A22 A23 A24 1 -0.00050 0.00027 -0.01956 0.01949 0.00481 A25 A26 A27 A28 A29 1 0.01519 0.00509 -0.00999 -0.00163 0.02568 A30 D1 D2 D3 D4 1 -0.03481 -0.03674 -0.04945 -0.04657 -0.05929 D5 D6 D7 D8 D9 1 -0.13577 -0.10138 -0.11240 -0.12323 -0.08885 D10 D11 D12 D13 D14 1 -0.09987 0.19624 0.21138 0.21123 0.20150 D15 D16 D17 D18 D19 1 0.21665 0.21650 0.20939 0.22453 0.22438 D20 D21 D22 D23 D24 1 -0.04531 -0.05802 -0.04657 -0.05929 -0.03674 D25 D26 D27 D28 D29 1 -0.04945 -0.11240 -0.10138 -0.09987 -0.08885 D30 D31 D32 D33 D34 1 -0.04531 -0.05802 0.19624 0.20939 0.20150 D35 D36 D37 D38 D39 1 0.21123 0.22438 0.21650 0.21138 0.22453 D40 D41 D42 1 0.21665 -0.13577 -0.12323 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05192 0.00198 0.00546 0.00379 2 R2 0.00410 0.00010 0.00000 0.01379 3 R3 0.00301 -0.00106 -0.00234 0.01720 4 R4 -0.05532 -0.00765 0.00000 0.02028 5 R5 0.00000 0.00053 -0.00114 0.02861 6 R6 0.58206 0.01207 0.00000 0.03977 7 R7 -0.00409 -0.00182 0.00000 0.04177 8 R8 -0.00301 0.00011 -0.00021 0.05260 9 R9 -0.05192 0.00198 0.00000 0.05382 10 R10 -0.00301 -0.00106 -0.00029 0.06007 11 R11 -0.00410 0.00010 0.00021 0.06403 12 R12 0.05532 -0.00765 0.00000 0.06458 13 R13 0.00000 0.00053 0.00038 0.06591 14 R14 0.00301 0.00011 0.00000 0.06704 15 R15 0.00409 -0.00182 0.00077 0.07236 16 R16 -0.58206 0.01207 0.00000 0.07841 17 A1 -0.04688 -0.02056 0.00000 0.08091 18 A2 -0.00954 0.01436 -0.00046 0.08161 19 A3 -0.02138 0.00117 0.00074 0.08311 20 A4 0.02019 0.00518 0.00000 0.08681 21 A5 -0.01649 -0.00050 0.00000 0.09778 22 A6 -0.00345 0.00027 0.00084 0.09976 23 A7 -0.10744 -0.00163 0.00000 0.14610 24 A8 0.04197 0.01949 -0.00004 0.14622 25 A9 0.02017 -0.01956 -0.00113 0.15594 26 A10 -0.04298 -0.03481 0.00000 0.16204 27 A11 -0.00239 0.02568 0.00025 0.19286 28 A12 0.02170 0.00481 0.00209 0.32270 29 A13 -0.10898 0.01519 -0.00010 0.34436 30 A14 -0.00034 -0.00999 0.00000 0.34436 31 A15 -0.04308 0.00509 0.00000 0.34436 32 A16 0.00954 0.01436 0.00000 0.34438 33 A17 0.04688 -0.02056 0.00000 0.34440 34 A18 0.02138 0.00117 0.00000 0.34441 35 A19 -0.02019 0.00518 0.00000 0.34441 36 A20 0.01649 -0.00050 0.00002 0.34497 37 A21 0.00345 0.00027 0.00000 0.34597 38 A22 -0.02017 -0.01956 0.00000 0.38245 39 A23 -0.04197 0.01949 0.00164 0.39838 40 A24 -0.02170 0.00481 0.00172 0.41032 41 A25 0.10898 0.01519 0.00000 0.42149 42 A26 0.04308 0.00509 0.00765 0.57263 43 A27 0.00034 -0.00999 0.000001000.00000 44 A28 0.10744 -0.00163 0.000001000.00000 45 A29 0.00239 0.02568 0.000001000.00000 46 A30 0.04298 -0.03481 0.000001000.00000 47 D1 0.16459 -0.03674 0.000001000.00000 48 D2 0.16499 -0.04945 0.000001000.00000 49 D3 -0.00686 -0.04657 0.000001000.00000 50 D4 -0.00646 -0.05929 0.000001000.00000 51 D5 0.06068 -0.13577 0.000001000.00000 52 D6 0.16643 -0.10138 0.000001000.00000 53 D7 -0.00277 -0.11240 0.000001000.00000 54 D8 0.05718 -0.12323 0.000001000.00000 55 D9 0.16293 -0.08885 0.000001000.00000 56 D10 -0.00627 -0.09987 0.000001000.00000 57 D11 0.01514 0.19624 0.000001000.00000 58 D12 0.00371 0.21138 0.000001000.00000 59 D13 0.01871 0.21123 0.000001000.00000 60 D14 -0.00600 0.20150 0.000001000.00000 61 D15 -0.01743 0.21665 0.000001000.00000 62 D16 -0.00243 0.21650 0.000001000.00000 63 D17 0.01102 0.20939 0.000001000.00000 64 D18 -0.00041 0.22453 0.000001000.00000 65 D19 0.01459 0.22438 0.000001000.00000 66 D20 -0.05117 -0.04531 0.000001000.00000 67 D21 -0.05157 -0.05802 0.000001000.00000 68 D22 0.00686 -0.04657 0.000001000.00000 69 D23 0.00646 -0.05929 0.000001000.00000 70 D24 -0.16459 -0.03674 0.000001000.00000 71 D25 -0.16499 -0.04945 0.000001000.00000 72 D26 0.00277 -0.11240 0.000001000.00000 73 D27 -0.16643 -0.10138 0.000001000.00000 74 D28 0.00627 -0.09987 0.000001000.00000 75 D29 -0.16293 -0.08885 0.000001000.00000 76 D30 0.05117 -0.04531 0.000001000.00000 77 D31 0.05157 -0.05802 0.000001000.00000 78 D32 -0.01514 0.19624 0.000001000.00000 79 D33 -0.01102 0.20939 0.000001000.00000 80 D34 0.00600 0.20150 0.000001000.00000 81 D35 -0.01871 0.21123 0.000001000.00000 82 D36 -0.01459 0.22438 0.000001000.00000 83 D37 0.00243 0.21650 0.000001000.00000 84 D38 -0.00371 0.21138 0.000001000.00000 85 D39 0.00041 0.22453 0.000001000.00000 86 D40 0.01743 0.21665 0.000001000.00000 87 D41 -0.06068 -0.13577 0.000001000.00000 88 D42 -0.05718 -0.12323 0.000001000.00000 RFO step: Lambda0=7.670287106D-03 Lambda=-5.21783482D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.212 Iteration 1 RMS(Cart)= 0.03758614 RMS(Int)= 0.00056158 Iteration 2 RMS(Cart)= 0.00071495 RMS(Int)= 0.00017349 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60894 -0.00086 0.00000 -0.00033 -0.00026 2.60868 R2 2.02884 0.00000 0.00000 0.00005 0.00005 2.02889 R3 2.03272 0.00003 0.00000 0.00041 0.00041 2.03313 R4 2.62564 -0.00079 0.00000 0.00268 0.00265 2.62828 R5 2.03590 -0.00111 0.00000 -0.00023 -0.00023 2.03568 R6 3.97293 0.00348 0.00000 -0.00836 -0.00838 3.96455 R7 2.03170 0.00009 0.00000 0.00069 0.00069 2.03239 R8 2.02930 0.00004 0.00000 0.00005 0.00005 2.02934 R9 2.60894 -0.00086 0.00000 -0.00033 -0.00026 2.60868 R10 2.03272 0.00003 0.00000 0.00041 0.00041 2.03313 R11 2.02884 0.00000 0.00000 0.00005 0.00005 2.02889 R12 2.62564 -0.00079 0.00000 0.00268 0.00265 2.62828 R13 2.03590 -0.00111 0.00000 -0.00023 -0.00023 2.03568 R14 2.02930 0.00004 0.00000 0.00005 0.00005 2.02934 R15 2.03170 0.00009 0.00000 0.00069 0.00069 2.03239 R16 3.97293 0.00348 0.00000 -0.00836 -0.00838 3.96455 A1 2.12869 -0.00039 0.00000 0.00535 0.00539 2.13408 A2 2.03996 0.00015 0.00000 -0.00455 -0.00450 2.03546 A3 2.00186 0.00001 0.00000 -0.00114 -0.00117 2.00069 A4 2.09464 0.00235 0.00000 -0.00094 -0.00126 2.09338 A5 2.05505 -0.00105 0.00000 0.00006 0.00023 2.05528 A6 2.05507 -0.00130 0.00000 -0.00049 -0.00041 2.05465 A7 1.81430 0.00010 0.00000 0.00327 0.00258 1.81688 A8 2.05633 -0.00020 0.00000 -0.00702 -0.00691 2.04942 A9 2.09959 0.00000 0.00000 0.00580 0.00582 2.10541 A10 1.80604 0.00078 0.00000 0.01166 0.01193 1.81796 A11 1.57044 -0.00058 0.00000 -0.00781 -0.00755 1.56289 A12 1.99512 0.00004 0.00000 -0.00233 -0.00236 1.99275 A13 1.77608 0.00050 0.00000 -0.00175 -0.00218 1.77390 A14 1.64250 -0.00094 0.00000 0.00311 0.00309 1.64559 A15 1.73265 0.00084 0.00000 -0.00084 -0.00052 1.73213 A16 2.03996 0.00015 0.00000 -0.00455 -0.00450 2.03546 A17 2.12869 -0.00039 0.00000 0.00535 0.00539 2.13408 A18 2.00186 0.00001 0.00000 -0.00114 -0.00117 2.00069 A19 2.09464 0.00235 0.00000 -0.00094 -0.00126 2.09338 A20 2.05505 -0.00105 0.00000 0.00006 0.00023 2.05528 A21 2.05507 -0.00130 0.00000 -0.00049 -0.00041 2.05465 A22 2.09959 0.00000 0.00000 0.00580 0.00582 2.10541 A23 2.05633 -0.00020 0.00000 -0.00702 -0.00691 2.04942 A24 1.99512 0.00004 0.00000 -0.00233 -0.00236 1.99275 A25 1.77608 0.00050 0.00000 -0.00175 -0.00218 1.77390 A26 1.73265 0.00084 0.00000 -0.00084 -0.00052 1.73213 A27 1.64250 -0.00094 0.00000 0.00311 0.00309 1.64559 A28 1.81430 0.00010 0.00000 0.00327 0.00258 1.81688 A29 1.57044 -0.00058 0.00000 -0.00781 -0.00755 1.56289 A30 1.80604 0.00078 0.00000 0.01166 0.01193 1.81796 D1 -3.10694 -0.00093 0.00000 0.00724 0.00703 -3.09991 D2 0.45879 -0.00059 0.00000 0.01087 0.01081 0.46960 D3 -0.48397 -0.00141 0.00000 0.00603 0.00595 -0.47802 D4 3.08176 -0.00107 0.00000 0.00966 0.00972 3.09149 D5 -0.94172 0.00084 0.00000 0.04560 0.04565 -0.89607 D6 -2.92691 -0.00010 0.00000 0.03246 0.03263 -2.89427 D7 0.77432 0.00020 0.00000 0.04018 0.04012 0.81444 D8 1.77573 0.00056 0.00000 0.04210 0.04203 1.81776 D9 -0.20946 -0.00038 0.00000 0.02897 0.02901 -0.18045 D10 -2.79142 -0.00008 0.00000 0.03668 0.03650 -2.75492 D11 -0.35411 0.00119 0.00000 -0.05784 -0.05783 -0.41195 D12 1.71504 0.00118 0.00000 -0.06206 -0.06209 1.65295 D13 -2.54599 0.00112 0.00000 -0.06268 -0.06270 -2.60869 D14 1.80388 0.00137 0.00000 -0.05892 -0.05892 1.74496 D15 -2.41015 0.00136 0.00000 -0.06314 -0.06317 -2.47333 D16 -0.38800 0.00130 0.00000 -0.06377 -0.06378 -0.45178 D17 -2.47145 0.00134 0.00000 -0.06210 -0.06209 -2.53354 D18 -0.40230 0.00133 0.00000 -0.06631 -0.06634 -0.46864 D19 1.61986 0.00127 0.00000 -0.06694 -0.06695 1.55291 D20 1.27553 -0.00218 0.00000 0.00727 0.00695 1.28248 D21 -1.44192 -0.00184 0.00000 0.01089 0.01073 -1.43119 D22 -0.48397 -0.00141 0.00000 0.00603 0.00595 -0.47802 D23 3.08176 -0.00107 0.00000 0.00966 0.00972 3.09149 D24 -3.10694 -0.00093 0.00000 0.00724 0.00703 -3.09991 D25 0.45879 -0.00059 0.00000 0.01087 0.01081 0.46960 D26 0.77432 0.00020 0.00000 0.04018 0.04012 0.81444 D27 -2.92691 -0.00010 0.00000 0.03246 0.03263 -2.89427 D28 -2.79142 -0.00008 0.00000 0.03668 0.03650 -2.75492 D29 -0.20946 -0.00038 0.00000 0.02897 0.02901 -0.18045 D30 1.27553 -0.00218 0.00000 0.00727 0.00695 1.28248 D31 -1.44192 -0.00184 0.00000 0.01089 0.01073 -1.43119 D32 -0.35411 0.00119 0.00000 -0.05784 -0.05783 -0.41195 D33 -2.47145 0.00134 0.00000 -0.06210 -0.06209 -2.53354 D34 1.80388 0.00137 0.00000 -0.05892 -0.05892 1.74496 D35 -2.54599 0.00112 0.00000 -0.06268 -0.06270 -2.60869 D36 1.61986 0.00127 0.00000 -0.06694 -0.06695 1.55291 D37 -0.38800 0.00130 0.00000 -0.06377 -0.06378 -0.45178 D38 1.71504 0.00118 0.00000 -0.06206 -0.06209 1.65295 D39 -0.40230 0.00133 0.00000 -0.06631 -0.06634 -0.46864 D40 -2.41015 0.00136 0.00000 -0.06314 -0.06317 -2.47333 D41 -0.94172 0.00084 0.00000 0.04560 0.04565 -0.89607 D42 1.77573 0.00056 0.00000 0.04210 0.04203 1.81776 Item Value Threshold Converged? Maximum Force 0.003485 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.115663 0.001800 NO RMS Displacement 0.037572 0.001200 NO Predicted change in Energy= 1.698590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101842 -0.667926 0.226528 2 6 0 0.068207 0.315407 1.194812 3 6 0 1.040336 0.344167 2.189067 4 6 0 1.037918 -1.605906 2.962766 5 6 0 -0.230798 -2.036069 2.629645 6 6 0 -0.533083 -2.349343 1.308704 7 1 0 -0.606910 -0.703642 -0.579144 8 1 0 -0.881613 0.776195 1.409160 9 1 0 -1.043801 -1.748103 3.275038 10 1 0 0.128584 -2.963152 0.726761 11 1 0 -1.571723 -2.452408 1.049293 12 1 0 1.067027 -1.082149 -0.006637 13 1 0 0.854458 0.967342 3.045683 14 1 0 2.079614 0.235504 1.941449 15 1 0 1.842274 -1.943290 2.332915 16 1 0 1.322701 -1.390110 3.975210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380453 0.000000 3 C 2.399305 1.390828 0.000000 4 C 3.040238 2.785218 2.097951 0.000000 5 C 2.785218 2.770846 2.734119 1.380453 0.000000 6 C 2.097951 2.734119 3.241246 2.399305 1.390828 7 H 1.073644 2.154336 3.387376 4.008075 3.494732 8 H 2.109808 1.077233 2.118677 3.431137 3.134003 9 H 3.431137 3.134003 3.146514 2.109808 1.077233 10 H 2.349258 3.312350 3.729341 2.769246 2.147000 11 H 2.581112 3.220457 3.992839 3.344872 2.113985 12 H 1.075885 2.096254 2.618436 3.015381 3.089385 13 H 3.344872 2.113985 1.075495 2.581112 3.220457 14 H 2.769246 2.147000 1.073882 2.349258 3.312350 15 H 3.015381 3.089385 2.428220 1.075885 2.096254 16 H 4.008075 3.494732 2.505545 1.073644 2.154336 6 7 8 9 10 6 C 0.000000 7 H 2.505545 0.000000 8 H 3.146514 2.493739 0.000000 9 H 2.118677 4.017026 3.143229 0.000000 10 H 1.073882 2.711407 3.933050 3.056885 0.000000 11 H 1.075495 2.576985 3.321089 2.393468 1.804419 12 H 2.428220 1.809170 3.042223 3.958343 2.226369 13 H 3.992839 4.250548 2.393468 3.321089 4.620939 14 H 3.729341 3.801684 3.056885 3.933050 3.938704 15 H 2.618436 4.001914 3.958343 3.042223 2.560582 16 H 3.387376 4.993674 4.017026 2.493739 3.801684 11 12 13 14 15 11 H 0.000000 12 H 3.155249 0.000000 13 H 4.643987 3.682697 0.000000 14 H 4.620939 2.560582 1.804419 0.000000 15 H 3.682697 2.610761 3.155249 2.226369 0.000000 16 H 4.250548 4.001914 2.576985 2.711407 1.809170 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182309 0.955461 0.365489 2 6 0 0.122119 1.380030 -0.410003 3 6 0 -1.182309 1.108406 -0.011141 4 6 0 -1.182309 -0.955461 0.365489 5 6 0 -0.122119 -1.380030 -0.410003 6 6 0 1.182309 -1.108406 -0.011141 7 1 0 2.202098 1.176843 0.113034 8 1 0 0.301661 1.542392 -1.459685 9 1 0 -0.301661 -1.542392 -1.459685 10 1 0 1.492691 -1.284609 1.001696 11 1 0 1.961392 -1.242817 -0.740286 12 1 0 0.995069 0.844899 1.419171 13 1 0 -1.961392 1.242817 -0.740286 14 1 0 -1.492691 1.284609 1.001696 15 1 0 -0.995069 -0.844899 1.419171 16 1 0 -2.202098 -1.176843 0.113034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5806709 3.8465778 2.4746528 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.4974933563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.595730100 A.U. after 10 cycles Convg = 0.9093D-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 -0.000698774 0.002845838 -0.001136716 2 6 0.003355708 -0.000628713 0.000950606 3 6 -0.002991950 0.002297106 -0.000304405 4 6 -0.001209402 -0.002035346 0.002067346 5 6 0.001099215 -0.001263503 -0.003123299 6 6 -0.002393747 -0.000009548 0.002931042 7 1 -0.001835611 0.001287596 0.001562791 8 1 0.001123195 0.000500441 -0.001233953 9 1 0.001009605 -0.001406342 0.000193774 10 1 0.001880400 0.000682481 0.001360397 11 1 0.000510532 -0.002003387 -0.001517150 12 1 -0.000857746 -0.000446872 -0.002634697 13 1 0.002452785 0.000744727 0.000071922 14 1 -0.000573108 -0.001237749 -0.001997971 15 1 0.001727849 0.000077299 0.002210342 16 1 -0.002598950 0.000595971 0.000599971 ------------------------------------------------------------------- Cartesian Forces: Max 0.003355708 RMS 0.001677917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003334413 RMS 0.001127470 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 16 17 18 Eigenvalues --- 0.00399 0.01364 0.01714 0.02030 0.02862 Eigenvalues --- 0.03965 0.04182 0.05254 0.05383 0.05984 Eigenvalues --- 0.06441 0.06464 0.06595 0.06688 0.07244 Eigenvalues --- 0.07819 0.08078 0.08151 0.08304 0.08708 Eigenvalues --- 0.09793 0.09996 0.14585 0.14590 0.15573 Eigenvalues --- 0.16338 0.19363 0.32235 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34497 0.34597 0.38173 0.39736 0.41109 Eigenvalues --- 0.42119 0.571641000.000001000.000001000.00000 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 0.00161 0.00006 -0.00072 -0.00808 0.00052 R6 R7 R8 R9 R10 1 0.01212 -0.00194 0.00000 0.00161 -0.00072 R11 R12 R13 R14 R15 1 0.00006 -0.00808 0.00052 0.00000 -0.00194 R16 A1 A2 A3 A4 1 0.01212 -0.02007 0.01361 0.00199 0.00544 A5 A6 A7 A8 A9 1 -0.00039 0.00046 0.00002 0.02010 -0.02089 A10 A11 A12 A13 A14 1 -0.03533 0.02466 0.00525 0.01545 -0.00764 A15 A16 A17 A18 A19 1 0.00148 0.01361 -0.02007 0.00199 0.00544 A20 A21 A22 A23 A24 1 -0.00039 0.00046 -0.02089 0.02010 0.00525 A25 A26 A27 A28 A29 1 0.01545 0.00148 -0.00764 0.00002 0.02466 A30 D1 D2 D3 D4 1 -0.03533 -0.03133 -0.04540 -0.03969 -0.05376 D5 D6 D7 D8 D9 1 -0.14079 -0.10738 -0.11797 -0.12693 -0.09352 D10 D11 D12 D13 D14 1 -0.10412 0.19443 0.20951 0.21013 0.20064 D15 D16 D17 D18 D19 1 0.21573 0.21635 0.20903 0.22411 0.22473 D20 D21 D22 D23 D24 1 -0.03589 -0.04996 -0.03969 -0.05376 -0.03133 D25 D26 D27 D28 D29 1 -0.04540 -0.11797 -0.10738 -0.10412 -0.09352 D30 D31 D32 D33 D34 1 -0.03589 -0.04996 0.19443 0.20903 0.20064 D35 D36 D37 D38 D39 1 0.21013 0.22473 0.21635 0.20951 0.22411 D40 D41 D42 1 0.21573 -0.14079 -0.12693 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05157 0.00161 0.00650 0.00399 2 R2 0.00410 0.00006 0.00000 0.01364 3 R3 0.00301 -0.00072 -0.00212 0.01714 4 R4 -0.05589 -0.00808 0.00000 0.02030 5 R5 0.00000 0.00052 -0.00097 0.02862 6 R6 0.58220 0.01212 0.00000 0.03965 7 R7 -0.00410 -0.00194 0.00000 0.04182 8 R8 -0.00301 0.00000 -0.00012 0.05254 9 R9 -0.05157 0.00161 0.00000 0.05383 10 R10 -0.00301 -0.00072 0.00033 0.05984 11 R11 -0.00410 0.00006 0.00022 0.06441 12 R12 0.05589 -0.00808 0.00000 0.06464 13 R13 0.00000 0.00052 0.00027 0.06595 14 R14 0.00301 0.00000 0.00000 0.06688 15 R15 0.00410 -0.00194 0.00074 0.07244 16 R16 -0.58220 0.01212 0.00000 0.07819 17 A1 -0.04784 -0.02007 0.00000 0.08078 18 A2 -0.00859 0.01361 -0.00046 0.08151 19 A3 -0.02146 0.00199 0.00077 0.08304 20 A4 0.02303 0.00544 0.00000 0.08708 21 A5 -0.01765 -0.00039 0.00000 0.09793 22 A6 -0.00516 0.00046 0.00081 0.09996 23 A7 -0.10678 0.00002 0.00000 0.14585 24 A8 0.04195 0.02010 0.00008 0.14590 25 A9 0.02103 -0.02089 -0.00102 0.15573 26 A10 -0.04346 -0.03533 0.00000 0.16338 27 A11 -0.00242 0.02466 0.00015 0.19363 28 A12 0.02185 0.00525 0.00203 0.32235 29 A13 -0.10877 0.01545 -0.00009 0.34436 30 A14 0.00016 -0.00764 0.00000 0.34436 31 A15 -0.04365 0.00148 0.00000 0.34436 32 A16 0.00859 0.01361 -0.00002 0.34438 33 A17 0.04784 -0.02007 -0.00005 0.34440 34 A18 0.02146 0.00199 0.00000 0.34441 35 A19 -0.02303 0.00544 0.00000 0.34441 36 A20 0.01765 -0.00039 -0.00003 0.34497 37 A21 0.00516 0.00046 0.00000 0.34597 38 A22 -0.02103 -0.02089 0.00000 0.38173 39 A23 -0.04195 0.02010 0.00155 0.39736 40 A24 -0.02185 0.00525 0.00162 0.41109 41 A25 0.10877 0.01545 0.00000 0.42119 42 A26 0.04365 0.00148 0.00719 0.57164 43 A27 -0.00016 -0.00764 0.000001000.00000 44 A28 0.10678 0.00002 0.000001000.00000 45 A29 0.00242 0.02466 0.000001000.00000 46 A30 0.04346 -0.03533 0.000001000.00000 47 D1 0.16406 -0.03133 0.000001000.00000 48 D2 0.16498 -0.04540 0.000001000.00000 49 D3 -0.00746 -0.03969 0.000001000.00000 50 D4 -0.00654 -0.05376 0.000001000.00000 51 D5 0.06101 -0.14079 0.000001000.00000 52 D6 0.16641 -0.10738 0.000001000.00000 53 D7 -0.00245 -0.11797 0.000001000.00000 54 D8 0.05710 -0.12693 0.000001000.00000 55 D9 0.16249 -0.09352 0.000001000.00000 56 D10 -0.00637 -0.10412 0.000001000.00000 57 D11 0.01760 0.19443 0.000001000.00000 58 D12 0.00525 0.20951 0.000001000.00000 59 D13 0.02023 0.21013 0.000001000.00000 60 D14 -0.00541 0.20064 0.000001000.00000 61 D15 -0.01775 0.21573 0.000001000.00000 62 D16 -0.00277 0.21635 0.000001000.00000 63 D17 0.01189 0.20903 0.000001000.00000 64 D18 -0.00046 0.22411 0.000001000.00000 65 D19 0.01452 0.22473 0.000001000.00000 66 D20 -0.04955 -0.03589 0.000001000.00000 67 D21 -0.05046 -0.04996 0.000001000.00000 68 D22 0.00746 -0.03969 0.000001000.00000 69 D23 0.00654 -0.05376 0.000001000.00000 70 D24 -0.16406 -0.03133 0.000001000.00000 71 D25 -0.16498 -0.04540 0.000001000.00000 72 D26 0.00245 -0.11797 0.000001000.00000 73 D27 -0.16641 -0.10738 0.000001000.00000 74 D28 0.00637 -0.10412 0.000001000.00000 75 D29 -0.16249 -0.09352 0.000001000.00000 76 D30 0.04955 -0.03589 0.000001000.00000 77 D31 0.05046 -0.04996 0.000001000.00000 78 D32 -0.01760 0.19443 0.000001000.00000 79 D33 -0.01189 0.20903 0.000001000.00000 80 D34 0.00541 0.20064 0.000001000.00000 81 D35 -0.02023 0.21013 0.000001000.00000 82 D36 -0.01452 0.22473 0.000001000.00000 83 D37 0.00277 0.21635 0.000001000.00000 84 D38 -0.00525 0.20951 0.000001000.00000 85 D39 0.00046 0.22411 0.000001000.00000 86 D40 0.01775 0.21573 0.000001000.00000 87 D41 -0.06101 -0.14079 0.000001000.00000 88 D42 -0.05710 -0.12693 0.000001000.00000 RFO step: Lambda0=8.794736965D-03 Lambda=-4.37750280D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.221 Iteration 1 RMS(Cart)= 0.03743748 RMS(Int)= 0.00056032 Iteration 2 RMS(Cart)= 0.00070765 RMS(Int)= 0.00017215 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60868 -0.00082 0.00000 -0.00024 -0.00016 2.60852 R2 2.02889 0.00000 0.00000 0.00005 0.00005 2.02895 R3 2.03313 -0.00003 0.00000 0.00027 0.00027 2.03339 R4 2.62828 -0.00074 0.00000 0.00280 0.00276 2.63105 R5 2.03568 -0.00102 0.00000 -0.00021 -0.00021 2.03547 R6 3.96455 0.00333 0.00000 -0.00795 -0.00798 3.95658 R7 2.03239 0.00006 0.00000 0.00071 0.00071 2.03310 R8 2.02934 0.00003 0.00000 0.00007 0.00007 2.02942 R9 2.60868 -0.00082 0.00000 -0.00024 -0.00016 2.60852 R10 2.03313 -0.00003 0.00000 0.00027 0.00027 2.03339 R11 2.02889 0.00000 0.00000 0.00005 0.00005 2.02895 R12 2.62828 -0.00074 0.00000 0.00280 0.00276 2.63105 R13 2.03568 -0.00102 0.00000 -0.00021 -0.00021 2.03547 R14 2.02934 0.00003 0.00000 0.00007 0.00007 2.02942 R15 2.03239 0.00006 0.00000 0.00071 0.00071 2.03310 R16 3.96455 0.00333 0.00000 -0.00795 -0.00798 3.95658 A1 2.13408 -0.00041 0.00000 0.00519 0.00523 2.13931 A2 2.03546 0.00019 0.00000 -0.00422 -0.00416 2.03129 A3 2.00069 0.00001 0.00000 -0.00134 -0.00137 1.99932 A4 2.09338 0.00223 0.00000 -0.00100 -0.00132 2.09207 A5 2.05528 -0.00102 0.00000 0.00000 0.00017 2.05545 A6 2.05465 -0.00120 0.00000 -0.00050 -0.00043 2.05423 A7 1.81688 0.00008 0.00000 0.00260 0.00192 1.81880 A8 2.04942 -0.00013 0.00000 -0.00713 -0.00700 2.04242 A9 2.10541 -0.00002 0.00000 0.00625 0.00627 2.11168 A10 1.81796 0.00061 0.00000 0.01151 0.01176 1.82972 A11 1.56289 -0.00049 0.00000 -0.00746 -0.00718 1.55571 A12 1.99275 0.00005 0.00000 -0.00238 -0.00241 1.99034 A13 1.77390 0.00045 0.00000 -0.00200 -0.00240 1.77151 A14 1.64559 -0.00092 0.00000 0.00226 0.00223 1.64782 A15 1.73213 0.00082 0.00000 0.00025 0.00056 1.73269 A16 2.03546 0.00019 0.00000 -0.00422 -0.00416 2.03129 A17 2.13408 -0.00041 0.00000 0.00519 0.00523 2.13931 A18 2.00069 0.00001 0.00000 -0.00134 -0.00137 1.99932 A19 2.09338 0.00223 0.00000 -0.00100 -0.00132 2.09207 A20 2.05528 -0.00102 0.00000 0.00000 0.00017 2.05545 A21 2.05465 -0.00120 0.00000 -0.00050 -0.00043 2.05423 A22 2.10541 -0.00002 0.00000 0.00625 0.00627 2.11168 A23 2.04942 -0.00013 0.00000 -0.00713 -0.00700 2.04242 A24 1.99275 0.00005 0.00000 -0.00238 -0.00241 1.99034 A25 1.77390 0.00045 0.00000 -0.00200 -0.00240 1.77151 A26 1.73213 0.00082 0.00000 0.00025 0.00056 1.73269 A27 1.64559 -0.00092 0.00000 0.00226 0.00223 1.64782 A28 1.81688 0.00008 0.00000 0.00260 0.00192 1.81880 A29 1.56289 -0.00049 0.00000 -0.00746 -0.00718 1.55571 A30 1.81796 0.00061 0.00000 0.01151 0.01176 1.82972 D1 -3.09991 -0.00087 0.00000 0.00587 0.00566 -3.09425 D2 0.46960 -0.00060 0.00000 0.00979 0.00973 0.47932 D3 -0.47802 -0.00129 0.00000 0.00454 0.00445 -0.47357 D4 3.09149 -0.00102 0.00000 0.00846 0.00851 3.10000 D5 -0.89607 0.00051 0.00000 0.04666 0.04670 -0.84937 D6 -2.89427 -0.00023 0.00000 0.03429 0.03444 -2.85983 D7 0.81444 -0.00004 0.00000 0.04139 0.04133 0.85577 D8 1.81776 0.00027 0.00000 0.04286 0.04278 1.86054 D9 -0.18045 -0.00046 0.00000 0.03049 0.03053 -0.14992 D10 -2.75492 -0.00027 0.00000 0.03760 0.03741 -2.71751 D11 -0.41195 0.00140 0.00000 -0.05719 -0.05718 -0.46913 D12 1.65295 0.00144 0.00000 -0.06135 -0.06137 1.59158 D13 -2.60869 0.00138 0.00000 -0.06219 -0.06220 -2.67089 D14 1.74496 0.00157 0.00000 -0.05865 -0.05865 1.68631 D15 -2.47333 0.00161 0.00000 -0.06280 -0.06284 -2.53616 D16 -0.45178 0.00155 0.00000 -0.06365 -0.06367 -0.51545 D17 -2.53354 0.00155 0.00000 -0.06192 -0.06191 -2.59545 D18 -0.46864 0.00159 0.00000 -0.06607 -0.06610 -0.53474 D19 1.55291 0.00153 0.00000 -0.06692 -0.06693 1.48598 D20 1.28248 -0.00206 0.00000 0.00478 0.00446 1.28694 D21 -1.43119 -0.00178 0.00000 0.00869 0.00852 -1.42267 D22 -0.47802 -0.00129 0.00000 0.00454 0.00445 -0.47357 D23 3.09149 -0.00102 0.00000 0.00846 0.00851 3.10000 D24 -3.09991 -0.00087 0.00000 0.00587 0.00566 -3.09425 D25 0.46960 -0.00060 0.00000 0.00979 0.00973 0.47932 D26 0.81444 -0.00004 0.00000 0.04139 0.04133 0.85577 D27 -2.89427 -0.00023 0.00000 0.03429 0.03444 -2.85983 D28 -2.75492 -0.00027 0.00000 0.03760 0.03741 -2.71751 D29 -0.18045 -0.00046 0.00000 0.03049 0.03053 -0.14992 D30 1.28248 -0.00206 0.00000 0.00478 0.00446 1.28694 D31 -1.43119 -0.00178 0.00000 0.00869 0.00852 -1.42267 D32 -0.41195 0.00140 0.00000 -0.05719 -0.05718 -0.46913 D33 -2.53354 0.00155 0.00000 -0.06192 -0.06191 -2.59545 D34 1.74496 0.00157 0.00000 -0.05865 -0.05865 1.68631 D35 -2.60869 0.00138 0.00000 -0.06219 -0.06220 -2.67089 D36 1.55291 0.00153 0.00000 -0.06692 -0.06693 1.48598 D37 -0.45178 0.00155 0.00000 -0.06365 -0.06367 -0.51545 D38 1.65295 0.00144 0.00000 -0.06135 -0.06137 1.59158 D39 -0.46864 0.00159 0.00000 -0.06607 -0.06610 -0.53474 D40 -2.47333 0.00161 0.00000 -0.06280 -0.06284 -2.53616 D41 -0.89607 0.00051 0.00000 0.04666 0.04670 -0.84937 D42 1.81776 0.00027 0.00000 0.04286 0.04278 1.86054 Item Value Threshold Converged? Maximum Force 0.003334 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.116205 0.001800 NO RMS Displacement 0.037432 0.001200 NO Predicted change in Energy= 2.032970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125790 -0.681922 0.229412 2 6 0 0.071724 0.314619 1.183038 3 6 0 1.018743 0.350333 2.203013 4 6 0 1.054140 -1.608971 2.940290 5 6 0 -0.220786 -2.041028 2.634822 6 6 0 -0.555224 -2.336934 1.316088 7 1 0 -0.555539 -0.726670 -0.599176 8 1 0 -0.881491 0.780711 1.368330 9 1 0 -1.018375 -1.763470 3.303408 10 1 0 0.071510 -2.968907 0.715154 11 1 0 -1.602829 -2.408252 1.081698 12 1 0 1.095815 -1.104641 0.033987 13 1 0 0.792965 0.962518 3.058439 14 1 0 2.067634 0.270591 1.986734 15 1 0 1.839615 -1.931896 2.279548 16 1 0 1.371342 -1.409561 3.946466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380369 0.000000 3 C 2.399587 1.392290 0.000000 4 C 3.011663 2.784471 2.093730 0.000000 5 C 2.784471 2.782501 2.727911 1.380369 0.000000 6 C 2.093730 2.727911 3.238119 2.399587 1.392290 7 H 1.073672 2.157320 3.389774 3.987148 3.506899 8 H 2.109750 1.077123 2.119626 3.453738 3.162711 9 H 3.453738 3.162711 3.135106 2.109750 1.077123 10 H 2.338630 3.316694 3.758767 2.786794 2.152097 11 H 2.587417 3.198191 3.967339 3.339566 2.111182 12 H 1.076026 2.093652 2.612961 2.950032 3.061797 13 H 3.339566 2.111182 1.075872 2.587417 3.198191 14 H 2.786794 2.152097 1.073921 2.338630 3.316694 15 H 2.950032 3.061797 2.426573 1.076026 2.093652 16 H 3.987148 3.506899 2.502236 1.073672 2.157320 6 7 8 9 10 6 C 0.000000 7 H 2.502236 0.000000 8 H 3.135106 2.499905 0.000000 9 H 2.119626 4.064399 3.199394 0.000000 10 H 1.073921 2.673627 3.923581 3.056139 0.000000 11 H 1.075872 2.598052 3.282068 2.386069 1.803357 12 H 2.426573 1.808516 3.040520 3.948794 2.233535 13 H 3.967339 4.248526 2.386069 3.282068 4.633312 14 H 3.758767 3.816084 3.056139 3.923581 4.011954 15 H 2.612961 3.934004 3.948794 3.040520 2.578549 16 H 3.389774 4.984183 4.064399 2.499905 3.816084 11 12 13 14 15 11 H 0.000000 12 H 3.174867 0.000000 13 H 4.583604 3.675891 0.000000 14 H 4.633312 2.578549 1.803357 0.000000 15 H 3.675891 2.506019 3.174867 2.233535 0.000000 16 H 4.248526 3.934004 2.598052 2.673627 1.808516 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177523 0.938599 0.388118 2 6 0 0.138074 1.384382 -0.403237 3 6 0 -1.177523 1.111212 -0.038472 4 6 0 -1.177523 -0.938599 0.388118 5 6 0 -0.138074 -1.384382 -0.403237 6 6 0 1.177523 -1.111212 -0.038472 7 1 0 2.205395 1.160497 0.171297 8 1 0 0.341840 1.562746 -1.445763 9 1 0 -0.341840 -1.562746 -1.445763 10 1 0 1.525752 -1.302315 0.959287 11 1 0 1.930715 -1.234786 -0.796715 12 1 0 0.959685 0.805629 1.433440 13 1 0 -1.930715 1.234786 -0.796715 14 1 0 -1.525752 1.302315 0.959287 15 1 0 -0.959685 -0.805629 1.433440 16 1 0 -2.205395 -1.160497 0.171297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889403 3.8464336 2.4855628 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.6327503030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.593693031 A.U. after 10 cycles Convg = 0.9122D-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 -0.000391637 0.002931819 -0.001401035 2 6 0.003027262 -0.000673291 0.001569983 3 6 -0.002976389 0.002403338 -0.000477235 4 6 -0.000953138 -0.002360630 0.002056890 5 6 0.000565221 -0.000852605 -0.003322059 6 6 -0.002332130 -0.000148560 0.003066232 7 1 -0.002121851 0.001566787 0.001669879 8 1 0.000947451 0.000190866 -0.001065545 9 1 0.001007123 -0.001021065 0.000112288 10 1 0.002331120 0.000812305 0.001537603 11 1 0.000519200 -0.002312683 -0.001858265 12 1 -0.000975504 -0.000673133 -0.002935830 13 1 0.002876200 0.000870497 0.000202308 14 1 -0.000587869 -0.001552746 -0.002387797 15 1 0.002022175 0.000228563 0.002425363 16 1 -0.002957233 0.000590539 0.000807221 ------------------------------------------------------------------- Cartesian Forces: Max 0.003322059 RMS 0.001791476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003170744 RMS 0.001166335 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 17 18 19 Eigenvalues --- 0.00427 0.01349 0.01707 0.02032 0.02864 Eigenvalues --- 0.03954 0.04187 0.05248 0.05385 0.05965 Eigenvalues --- 0.06458 0.06469 0.06619 0.06670 0.07254 Eigenvalues --- 0.07795 0.08064 0.08139 0.08294 0.08735 Eigenvalues --- 0.09804 0.10015 0.14555 0.14558 0.15550 Eigenvalues --- 0.16480 0.19447 0.32197 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34497 0.34597 0.38095 0.39634 0.41185 Eigenvalues --- 0.42084 0.570601000.000001000.000001000.00000 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 0.00106 0.00001 -0.00024 -0.00867 0.00054 R6 R7 R8 R9 R10 1 0.01276 -0.00212 -0.00007 0.00106 -0.00024 R11 R12 R13 R14 R15 1 0.00001 -0.00867 0.00054 -0.00007 -0.00212 R16 A1 A2 A3 A4 1 0.01276 -0.01954 0.01280 0.00307 0.00499 A5 A6 A7 A8 A9 1 -0.00007 0.00106 0.00157 0.02116 -0.02257 A10 A11 A12 A13 A14 1 -0.03547 0.02294 0.00573 0.01608 -0.00588 A15 A16 A17 A18 A19 1 -0.00237 0.01280 -0.01954 0.00307 0.00499 A20 A21 A22 A23 A24 1 -0.00007 0.00106 -0.02257 0.02116 0.00573 A25 A26 A27 A28 A29 1 0.01608 -0.00237 -0.00588 0.00157 0.02294 A30 D1 D2 D3 D4 1 -0.03547 -0.02584 -0.04106 -0.03215 -0.04738 D5 D6 D7 D8 D9 1 -0.14514 -0.11333 -0.12387 -0.13019 -0.09838 D10 D11 D12 D13 D14 1 -0.10893 0.19209 0.20694 0.20841 0.19998 D15 D16 D17 D18 D19 1 0.21483 0.21630 0.20874 0.22359 0.22506 D20 D21 D22 D23 D24 1 -0.02633 -0.04156 -0.03215 -0.04738 -0.02584 D25 D26 D27 D28 D29 1 -0.04106 -0.12387 -0.11333 -0.10893 -0.09838 D30 D31 D32 D33 D34 1 -0.02633 -0.04156 0.19209 0.20874 0.19998 D35 D36 D37 D38 D39 1 0.20841 0.22506 0.21630 0.20694 0.22359 D40 D41 D42 1 0.21483 -0.14514 -0.13019 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05118 0.00106 0.00763 0.00427 2 R2 0.00410 0.00001 0.00000 0.01349 3 R3 0.00301 -0.00024 -0.00196 0.01707 4 R4 -0.05657 -0.00867 0.00000 0.02032 5 R5 0.00000 0.00054 -0.00084 0.02864 6 R6 0.58234 0.01276 0.00000 0.03954 7 R7 -0.00410 -0.00212 0.00000 0.04187 8 R8 -0.00301 -0.00007 -0.00002 0.05248 9 R9 -0.05118 0.00106 0.00000 0.05385 10 R10 -0.00301 -0.00024 0.00040 0.05965 11 R11 -0.00410 0.00001 -0.00023 0.06458 12 R12 0.05657 -0.00867 0.00000 0.06469 13 R13 0.00000 0.00054 -0.00017 0.06619 14 R14 0.00301 -0.00007 0.00000 0.06670 15 R15 0.00410 -0.00212 0.00069 0.07254 16 R16 -0.58234 0.01276 0.00000 0.07795 17 A1 -0.04887 -0.01954 0.00000 0.08064 18 A2 -0.00758 0.01280 -0.00045 0.08139 19 A3 -0.02154 0.00307 0.00078 0.08294 20 A4 0.02567 0.00499 0.00000 0.08735 21 A5 -0.01869 -0.00007 0.00000 0.09804 22 A6 -0.00682 0.00106 0.00077 0.10015 23 A7 -0.10603 0.00157 0.00015 0.14555 24 A8 0.04183 0.02116 0.00000 0.14558 25 A9 0.02187 -0.02257 -0.00085 0.15550 26 A10 -0.04400 -0.03547 0.00000 0.16480 27 A11 -0.00242 0.02294 0.00001 0.19447 28 A12 0.02198 0.00573 0.00199 0.32197 29 A13 -0.10852 0.01608 -0.00007 0.34436 30 A14 0.00073 -0.00588 0.00000 0.34436 31 A15 -0.04432 -0.00237 0.00000 0.34436 32 A16 0.00758 0.01280 -0.00005 0.34438 33 A17 0.04887 -0.01954 -0.00012 0.34441 34 A18 0.02154 0.00307 0.00000 0.34441 35 A19 -0.02567 0.00499 0.00000 0.34441 36 A20 0.01869 -0.00007 -0.00007 0.34497 37 A21 0.00682 0.00106 0.00000 0.34597 38 A22 -0.02187 -0.02257 0.00000 0.38095 39 A23 -0.04183 0.02116 0.00150 0.39634 40 A24 -0.02198 0.00573 0.00156 0.41185 41 A25 0.10852 0.01608 0.00000 0.42084 42 A26 0.04432 -0.00237 0.00674 0.57060 43 A27 -0.00073 -0.00588 0.000001000.00000 44 A28 0.10603 0.00157 0.000001000.00000 45 A29 0.00242 0.02294 0.000001000.00000 46 A30 0.04400 -0.03547 0.000001000.00000 47 D1 0.16345 -0.02584 0.000001000.00000 48 D2 0.16495 -0.04106 0.000001000.00000 49 D3 -0.00813 -0.03215 0.000001000.00000 50 D4 -0.00663 -0.04738 0.000001000.00000 51 D5 0.06134 -0.14514 0.000001000.00000 52 D6 0.16642 -0.11333 0.000001000.00000 53 D7 -0.00212 -0.12387 0.000001000.00000 54 D8 0.05696 -0.13019 0.000001000.00000 55 D9 0.16204 -0.09838 0.000001000.00000 56 D10 -0.00651 -0.10893 0.000001000.00000 57 D11 0.01999 0.19209 0.000001000.00000 58 D12 0.00680 0.20694 0.000001000.00000 59 D13 0.02178 0.20841 0.000001000.00000 60 D14 -0.00485 0.19998 0.000001000.00000 61 D15 -0.01803 0.21483 0.000001000.00000 62 D16 -0.00305 0.21630 0.000001000.00000 63 D17 0.01270 0.20874 0.000001000.00000 64 D18 -0.00049 0.22359 0.000001000.00000 65 D19 0.01449 0.22506 0.000001000.00000 66 D20 -0.04778 -0.02633 0.000001000.00000 67 D21 -0.04929 -0.04156 0.000001000.00000 68 D22 0.00813 -0.03215 0.000001000.00000 69 D23 0.00663 -0.04738 0.000001000.00000 70 D24 -0.16345 -0.02584 0.000001000.00000 71 D25 -0.16495 -0.04106 0.000001000.00000 72 D26 0.00212 -0.12387 0.000001000.00000 73 D27 -0.16642 -0.11333 0.000001000.00000 74 D28 0.00651 -0.10893 0.000001000.00000 75 D29 -0.16204 -0.09838 0.000001000.00000 76 D30 0.04778 -0.02633 0.000001000.00000 77 D31 0.04929 -0.04156 0.000001000.00000 78 D32 -0.01999 0.19209 0.000001000.00000 79 D33 -0.01270 0.20874 0.000001000.00000 80 D34 0.00485 0.19998 0.000001000.00000 81 D35 -0.02178 0.20841 0.000001000.00000 82 D36 -0.01449 0.22506 0.000001000.00000 83 D37 0.00305 0.21630 0.000001000.00000 84 D38 -0.00680 0.20694 0.000001000.00000 85 D39 0.00049 0.22359 0.000001000.00000 86 D40 0.01803 0.21483 0.000001000.00000 87 D41 -0.06134 -0.14514 0.000001000.00000 88 D42 -0.05696 -0.13019 0.000001000.00000 RFO step: Lambda0=1.005305930D-02 Lambda=-3.79244011D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.227 Iteration 1 RMS(Cart)= 0.03725347 RMS(Int)= 0.00056010 Iteration 2 RMS(Cart)= 0.00070160 RMS(Int)= 0.00017063 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60852 -0.00075 0.00000 -0.00008 0.00001 2.60853 R2 2.02895 -0.00001 0.00000 0.00006 0.00006 2.02901 R3 2.03339 -0.00008 0.00000 0.00008 0.00008 2.03347 R4 2.63105 -0.00067 0.00000 0.00297 0.00294 2.63399 R5 2.03547 -0.00094 0.00000 -0.00020 -0.00020 2.03527 R6 3.95658 0.00317 0.00000 -0.00784 -0.00788 3.94870 R7 2.03310 0.00005 0.00000 0.00076 0.00076 2.03386 R8 2.02942 0.00002 0.00000 0.00009 0.00009 2.02950 R9 2.60852 -0.00075 0.00000 -0.00008 0.00001 2.60853 R10 2.03339 -0.00008 0.00000 0.00008 0.00008 2.03347 R11 2.02895 -0.00001 0.00000 0.00006 0.00006 2.02901 R12 2.63105 -0.00067 0.00000 0.00297 0.00294 2.63399 R13 2.03547 -0.00094 0.00000 -0.00020 -0.00020 2.03527 R14 2.02942 0.00002 0.00000 0.00009 0.00009 2.02950 R15 2.03310 0.00005 0.00000 0.00076 0.00076 2.03386 R16 3.95658 0.00317 0.00000 -0.00784 -0.00788 3.94870 A1 2.13931 -0.00041 0.00000 0.00503 0.00506 2.14438 A2 2.03129 0.00023 0.00000 -0.00387 -0.00382 2.02747 A3 1.99932 0.00001 0.00000 -0.00166 -0.00168 1.99764 A4 2.09207 0.00215 0.00000 -0.00080 -0.00112 2.09095 A5 2.05545 -0.00099 0.00000 -0.00013 0.00004 2.05549 A6 2.05423 -0.00112 0.00000 -0.00065 -0.00058 2.05364 A7 1.81880 0.00007 0.00000 0.00199 0.00131 1.82011 A8 2.04242 -0.00008 0.00000 -0.00743 -0.00729 2.03513 A9 2.11168 -0.00004 0.00000 0.00684 0.00686 2.11854 A10 1.82972 0.00044 0.00000 0.01126 0.01150 1.84122 A11 1.55571 -0.00039 0.00000 -0.00683 -0.00655 1.54917 A12 1.99034 0.00006 0.00000 -0.00246 -0.00249 1.98784 A13 1.77151 0.00038 0.00000 -0.00237 -0.00275 1.76876 A14 1.64782 -0.00088 0.00000 0.00168 0.00164 1.64946 A15 1.73269 0.00079 0.00000 0.00144 0.00175 1.73444 A16 2.03129 0.00023 0.00000 -0.00387 -0.00382 2.02747 A17 2.13931 -0.00041 0.00000 0.00503 0.00506 2.14438 A18 1.99932 0.00001 0.00000 -0.00166 -0.00168 1.99764 A19 2.09207 0.00215 0.00000 -0.00080 -0.00112 2.09095 A20 2.05545 -0.00099 0.00000 -0.00013 0.00004 2.05549 A21 2.05423 -0.00112 0.00000 -0.00065 -0.00058 2.05364 A22 2.11168 -0.00004 0.00000 0.00684 0.00686 2.11854 A23 2.04242 -0.00008 0.00000 -0.00743 -0.00729 2.03513 A24 1.99034 0.00006 0.00000 -0.00246 -0.00249 1.98784 A25 1.77151 0.00038 0.00000 -0.00237 -0.00275 1.76876 A26 1.73269 0.00079 0.00000 0.00144 0.00175 1.73444 A27 1.64782 -0.00088 0.00000 0.00168 0.00164 1.64946 A28 1.81880 0.00007 0.00000 0.00199 0.00131 1.82011 A29 1.55571 -0.00039 0.00000 -0.00683 -0.00655 1.54917 A30 1.82972 0.00044 0.00000 0.01126 0.01150 1.84122 D1 -3.09425 -0.00082 0.00000 0.00445 0.00425 -3.09000 D2 0.47932 -0.00060 0.00000 0.00858 0.00852 0.48785 D3 -0.47357 -0.00119 0.00000 0.00273 0.00264 -0.47093 D4 3.10000 -0.00097 0.00000 0.00687 0.00691 3.10691 D5 -0.84937 0.00017 0.00000 0.04752 0.04754 -0.80183 D6 -2.85983 -0.00038 0.00000 0.03609 0.03624 -2.82359 D7 0.85577 -0.00028 0.00000 0.04280 0.04273 0.89849 D8 1.86054 -0.00002 0.00000 0.04352 0.04342 1.90396 D9 -0.14992 -0.00057 0.00000 0.03209 0.03212 -0.11780 D10 -2.71751 -0.00046 0.00000 0.03880 0.03861 -2.67890 D11 -0.46913 0.00163 0.00000 -0.05634 -0.05633 -0.52546 D12 1.59158 0.00171 0.00000 -0.06037 -0.06039 1.53119 D13 -2.67089 0.00165 0.00000 -0.06147 -0.06147 -2.73236 D14 1.68631 0.00178 0.00000 -0.05845 -0.05845 1.62786 D15 -2.53616 0.00186 0.00000 -0.06248 -0.06252 -2.59868 D16 -0.51545 0.00180 0.00000 -0.06357 -0.06360 -0.57905 D17 -2.59545 0.00178 0.00000 -0.06176 -0.06175 -2.65720 D18 -0.53474 0.00186 0.00000 -0.06579 -0.06582 -0.60056 D19 1.48598 0.00180 0.00000 -0.06689 -0.06690 1.41908 D20 1.28694 -0.00193 0.00000 0.00222 0.00190 1.28884 D21 -1.42267 -0.00171 0.00000 0.00635 0.00617 -1.41650 D22 -0.47357 -0.00119 0.00000 0.00273 0.00264 -0.47093 D23 3.10000 -0.00097 0.00000 0.00687 0.00691 3.10691 D24 -3.09425 -0.00082 0.00000 0.00445 0.00425 -3.09000 D25 0.47932 -0.00060 0.00000 0.00858 0.00852 0.48785 D26 0.85577 -0.00028 0.00000 0.04280 0.04273 0.89849 D27 -2.85983 -0.00038 0.00000 0.03609 0.03624 -2.82359 D28 -2.71751 -0.00046 0.00000 0.03880 0.03861 -2.67890 D29 -0.14992 -0.00057 0.00000 0.03209 0.03212 -0.11780 D30 1.28694 -0.00193 0.00000 0.00222 0.00190 1.28884 D31 -1.42267 -0.00171 0.00000 0.00635 0.00617 -1.41650 D32 -0.46913 0.00163 0.00000 -0.05634 -0.05633 -0.52546 D33 -2.59545 0.00178 0.00000 -0.06176 -0.06175 -2.65720 D34 1.68631 0.00178 0.00000 -0.05845 -0.05845 1.62786 D35 -2.67089 0.00165 0.00000 -0.06147 -0.06147 -2.73236 D36 1.48598 0.00180 0.00000 -0.06689 -0.06690 1.41908 D37 -0.51545 0.00180 0.00000 -0.06357 -0.06360 -0.57905 D38 1.59158 0.00171 0.00000 -0.06037 -0.06039 1.53119 D39 -0.53474 0.00186 0.00000 -0.06579 -0.06582 -0.60056 D40 -2.53616 0.00186 0.00000 -0.06248 -0.06252 -2.59868 D41 -0.84937 0.00017 0.00000 0.04752 0.04754 -0.80183 D42 1.86054 -0.00002 0.00000 0.04352 0.04342 1.90396 Item Value Threshold Converged? Maximum Force 0.003171 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.117082 0.001800 NO RMS Displacement 0.037256 0.001200 NO Predicted change in Energy= 2.393510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149016 -0.696114 0.232519 2 6 0 0.076310 0.313684 1.170845 3 6 0 0.997151 0.355460 2.216365 4 6 0 1.070030 -1.611394 2.918106 5 6 0 -0.209959 -2.046638 2.639498 6 6 0 -0.576334 -2.323922 1.323562 7 1 0 -0.504866 -0.749875 -0.617414 8 1 0 -0.878938 0.786126 1.326638 9 1 0 -0.991898 -1.781216 3.330942 10 1 0 0.013767 -2.972606 0.703567 11 1 0 -1.631488 -2.362637 1.114965 12 1 0 1.122045 -1.127399 0.073996 13 1 0 0.731007 0.955391 3.069366 14 1 0 2.054134 0.304550 2.033067 15 1 0 1.836489 -1.918951 2.228271 16 1 0 1.418568 -1.427939 3.916958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380374 0.000000 3 C 2.400163 1.393845 0.000000 4 C 2.983015 2.783222 2.089561 0.000000 5 C 2.783222 2.794640 2.721439 1.380374 0.000000 6 C 2.089561 2.721439 3.232961 2.400163 1.393845 7 H 1.073703 2.160276 3.392362 3.965150 3.517960 8 H 2.109697 1.077020 2.120565 3.475536 3.193069 9 H 3.475536 3.193069 3.124737 2.109697 1.077020 10 H 2.328647 3.319934 3.785713 2.805846 2.157614 11 H 2.593492 3.175278 3.938384 3.333749 2.108269 12 H 1.076068 2.091258 2.608489 2.885467 3.033321 13 H 3.333749 2.108269 1.076272 2.593492 3.175278 14 H 2.805846 2.157614 1.073966 2.328647 3.319934 15 H 2.885467 3.033321 2.424371 1.076068 2.091258 16 H 3.965150 3.517960 2.500024 1.073703 2.160276 6 7 8 9 10 6 C 0.000000 7 H 2.500024 0.000000 8 H 3.124737 2.505707 0.000000 9 H 2.120565 4.109790 3.259024 0.000000 10 H 1.073966 2.637140 3.913209 3.055138 0.000000 11 H 1.076272 2.621338 3.244356 2.378587 1.802270 12 H 2.424371 1.807599 3.038853 3.937503 2.242639 13 H 3.938384 4.245900 2.378587 3.244356 4.641186 14 H 3.785713 3.832146 3.055138 3.913209 4.082942 15 H 2.608489 3.866084 3.937503 3.038853 2.599466 16 H 3.392362 4.971911 4.109790 2.505707 3.832146 11 12 13 14 15 11 H 0.000000 12 H 3.192393 0.000000 13 H 4.517785 3.669219 0.000000 14 H 4.641186 2.599466 1.802270 0.000000 15 H 3.669219 2.403723 3.192393 2.242639 0.000000 16 H 4.245900 3.866084 2.621338 2.637140 1.807599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172436 0.921949 0.409879 2 6 0 0.153307 1.388884 -0.395590 3 6 0 -1.172436 1.112836 -0.065431 4 6 0 -1.172436 -0.921949 0.409879 5 6 0 -0.153307 -1.388884 -0.395590 6 6 0 1.172436 -1.112836 -0.065431 7 1 0 2.207063 1.144050 0.228060 8 1 0 0.380737 1.584408 -1.430007 9 1 0 -0.380737 -1.584408 -1.430007 10 1 0 1.558931 -1.318081 0.915334 11 1 0 1.898331 -1.224310 -0.852204 12 1 0 0.925439 0.766833 1.445666 13 1 0 -1.898331 1.224310 -0.852204 14 1 0 -1.558931 1.318081 0.915334 15 1 0 -0.925439 -0.766833 1.445666 16 1 0 -2.207063 -1.144050 0.228060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5969917 3.8464754 2.4973210 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.7750411331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.591292719 A.U. after 10 cycles Convg = 0.9018D-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 -0.000050326 0.003023732 -0.001617289 2 6 0.002690568 -0.000682095 0.002156731 3 6 -0.002993018 0.002481357 -0.000636245 4 6 -0.000719466 -0.002696765 0.001992721 5 6 0.000028856 -0.000472972 -0.003483011 6 6 -0.002276322 -0.000243220 0.003206134 7 1 -0.002433795 0.001868811 0.001771312 8 1 0.000751310 -0.000141619 -0.000881918 9 1 0.000999529 -0.000602044 0.000028023 10 1 0.002829137 0.000914921 0.001713564 11 1 0.000492506 -0.002661698 -0.002216435 12 1 -0.001084834 -0.000897292 -0.003278327 13 1 0.003320630 0.001042080 0.000356745 14 1 -0.000566077 -0.001876149 -0.002817272 15 1 0.002347146 0.000361128 0.002662689 16 1 -0.003335846 0.000581826 0.001042577 ------------------------------------------------------------------- Cartesian Forces: Max 0.003483011 RMS 0.001939710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003027855 RMS 0.001231764 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 18 19 20 Eigenvalues --- 0.00460 0.01334 0.01702 0.02034 0.02865 Eigenvalues --- 0.03944 0.04192 0.05244 0.05385 0.05947 Eigenvalues --- 0.06453 0.06474 0.06652 0.06665 0.07268 Eigenvalues --- 0.07769 0.08047 0.08125 0.08281 0.08760 Eigenvalues --- 0.09811 0.10032 0.14518 0.14531 0.15525 Eigenvalues --- 0.16629 0.19536 0.32155 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34497 0.34597 0.38015 0.39532 0.41262 Eigenvalues --- 0.42046 0.569531000.000001000.000001000.00000 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 0.00052 -0.00002 0.00038 -0.00935 0.00045 R6 R7 R8 R9 R10 1 0.01335 -0.00232 -0.00013 0.00052 0.00038 R11 R12 R13 R14 R15 1 -0.00002 -0.00935 0.00045 -0.00013 -0.00232 R16 A1 A2 A3 A4 1 0.01335 -0.01876 0.01189 0.00447 0.00464 A5 A6 A7 A8 A9 1 0.00033 0.00185 0.00245 0.02298 -0.02472 A10 A11 A12 A13 A14 1 -0.03502 0.02045 0.00631 0.01662 -0.00490 A15 A16 A17 A18 A19 1 -0.00633 0.01189 -0.01876 0.00447 0.00464 A20 A21 A22 A23 A24 1 0.00033 0.00185 -0.02472 0.02298 0.00631 A25 A26 A27 A28 A29 1 0.01662 -0.00633 -0.00490 0.00245 0.02045 A30 D1 D2 D3 D4 1 -0.03502 -0.01969 -0.03704 -0.02285 -0.04020 D5 D6 D7 D8 D9 1 -0.14917 -0.11964 -0.13097 -0.13221 -0.10268 D10 D11 D12 D13 D14 1 -0.11401 0.18914 0.20341 0.20587 0.19965 D15 D16 D17 D18 D19 1 0.21392 0.21637 0.20867 0.22294 0.22539 D20 D21 D22 D23 D24 1 -0.01601 -0.03336 -0.02285 -0.04020 -0.01969 D25 D26 D27 D28 D29 1 -0.03704 -0.13097 -0.11964 -0.11401 -0.10268 D30 D31 D32 D33 D34 1 -0.01601 -0.03336 0.18914 0.20867 0.19965 D35 D36 D37 D38 D39 1 0.20587 0.22539 0.21637 0.20341 0.22294 D40 D41 D42 1 0.21392 -0.14917 -0.13221 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05074 0.00052 0.00886 0.00460 2 R2 0.00410 -0.00002 0.00000 0.01334 3 R3 0.00301 0.00038 -0.00187 0.01702 4 R4 -0.05736 -0.00935 0.00000 0.02034 5 R5 0.00000 0.00045 -0.00078 0.02865 6 R6 0.58251 0.01335 0.00000 0.03944 7 R7 -0.00410 -0.00232 0.00000 0.04192 8 R8 -0.00301 -0.00013 0.00007 0.05244 9 R9 -0.05074 0.00052 0.00000 0.05385 10 R10 -0.00301 0.00038 0.00055 0.05947 11 R11 -0.00410 -0.00002 -0.00024 0.06453 12 R12 0.05736 -0.00935 0.00000 0.06474 13 R13 0.00000 0.00045 0.00000 0.06652 14 R14 0.00301 -0.00013 -0.00010 0.06665 15 R15 0.00410 -0.00232 0.00063 0.07268 16 R16 -0.58251 0.01335 0.00000 0.07769 17 A1 -0.04998 -0.01876 0.00000 0.08047 18 A2 -0.00653 0.01189 -0.00045 0.08125 19 A3 -0.02163 0.00447 0.00078 0.08281 20 A4 0.02807 0.00464 0.00000 0.08760 21 A5 -0.01959 0.00033 0.00000 0.09811 22 A6 -0.00841 0.00185 0.00076 0.10032 23 A7 -0.10520 0.00245 0.00021 0.14518 24 A8 0.04162 0.02298 0.00000 0.14531 25 A9 0.02274 -0.02472 -0.00072 0.15525 26 A10 -0.04463 -0.03502 0.00000 0.16629 27 A11 -0.00237 0.02045 -0.00016 0.19536 28 A12 0.02210 0.00631 0.00196 0.32155 29 A13 -0.10822 0.01662 -0.00006 0.34436 30 A14 0.00139 -0.00490 0.00000 0.34436 31 A15 -0.04509 -0.00633 0.00000 0.34436 32 A16 0.00653 0.01189 -0.00009 0.34438 33 A17 0.04998 -0.01876 -0.00018 0.34441 34 A18 0.02163 0.00447 0.00000 0.34441 35 A19 -0.02807 0.00464 0.00000 0.34441 36 A20 0.01959 0.00033 -0.00011 0.34497 37 A21 0.00841 0.00185 0.00000 0.34597 38 A22 -0.02274 -0.02472 0.00000 0.38015 39 A23 -0.04162 0.02298 0.00144 0.39532 40 A24 -0.02210 0.00631 0.00150 0.41262 41 A25 0.10822 0.01662 0.00000 0.42046 42 A26 0.04509 -0.00633 0.00632 0.56953 43 A27 -0.00139 -0.00490 0.000001000.00000 44 A28 0.10520 0.00245 0.000001000.00000 45 A29 0.00237 0.02045 0.000001000.00000 46 A30 0.04463 -0.03502 0.000001000.00000 47 D1 0.16275 -0.01969 0.000001000.00000 48 D2 0.16492 -0.03704 0.000001000.00000 49 D3 -0.00888 -0.02285 0.000001000.00000 50 D4 -0.00672 -0.04020 0.000001000.00000 51 D5 0.06166 -0.14917 0.000001000.00000 52 D6 0.16647 -0.11964 0.000001000.00000 53 D7 -0.00179 -0.13097 0.000001000.00000 54 D8 0.05675 -0.13221 0.000001000.00000 55 D9 0.16156 -0.10268 0.000001000.00000 56 D10 -0.00670 -0.11401 0.000001000.00000 57 D11 0.02230 0.18914 0.000001000.00000 58 D12 0.00834 0.20341 0.000001000.00000 59 D13 0.02334 0.20587 0.000001000.00000 60 D14 -0.00431 0.19965 0.000001000.00000 61 D15 -0.01827 0.21392 0.000001000.00000 62 D16 -0.00328 0.21637 0.000001000.00000 63 D17 0.01346 0.20867 0.000001000.00000 64 D18 -0.00050 0.22294 0.000001000.00000 65 D19 0.01450 0.22539 0.000001000.00000 66 D20 -0.04586 -0.01601 0.000001000.00000 67 D21 -0.04802 -0.03336 0.000001000.00000 68 D22 0.00888 -0.02285 0.000001000.00000 69 D23 0.00672 -0.04020 0.000001000.00000 70 D24 -0.16275 -0.01969 0.000001000.00000 71 D25 -0.16492 -0.03704 0.000001000.00000 72 D26 0.00179 -0.13097 0.000001000.00000 73 D27 -0.16647 -0.11964 0.000001000.00000 74 D28 0.00670 -0.11401 0.000001000.00000 75 D29 -0.16156 -0.10268 0.000001000.00000 76 D30 0.04586 -0.01601 0.000001000.00000 77 D31 0.04802 -0.03336 0.000001000.00000 78 D32 -0.02230 0.18914 0.000001000.00000 79 D33 -0.01346 0.20867 0.000001000.00000 80 D34 0.00431 0.19965 0.000001000.00000 81 D35 -0.02334 0.20587 0.000001000.00000 82 D36 -0.01450 0.22539 0.000001000.00000 83 D37 0.00328 0.21637 0.000001000.00000 84 D38 -0.00834 0.20341 0.000001000.00000 85 D39 0.00050 0.22294 0.000001000.00000 86 D40 0.01827 0.21392 0.000001000.00000 87 D41 -0.06166 -0.14917 0.000001000.00000 88 D42 -0.05675 -0.13221 0.000001000.00000 RFO step: Lambda0=1.145757425D-02 Lambda=-3.46020223D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.231 Iteration 1 RMS(Cart)= 0.03699768 RMS(Int)= 0.00056092 Iteration 2 RMS(Cart)= 0.00069604 RMS(Int)= 0.00016817 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60853 -0.00070 0.00000 0.00009 0.00018 2.60871 R2 2.02901 -0.00001 0.00000 0.00006 0.00006 2.02907 R3 2.03347 -0.00014 0.00000 -0.00015 -0.00015 2.03332 R4 2.63399 -0.00061 0.00000 0.00318 0.00315 2.63714 R5 2.03527 -0.00086 0.00000 -0.00015 -0.00015 2.03512 R6 3.94870 0.00303 0.00000 -0.00784 -0.00787 3.94083 R7 2.03386 0.00004 0.00000 0.00081 0.00081 2.03467 R8 2.02950 0.00001 0.00000 0.00010 0.00010 2.02960 R9 2.60853 -0.00070 0.00000 0.00009 0.00018 2.60871 R10 2.03347 -0.00014 0.00000 -0.00015 -0.00015 2.03332 R11 2.02901 -0.00001 0.00000 0.00006 0.00006 2.02907 R12 2.63399 -0.00061 0.00000 0.00318 0.00315 2.63714 R13 2.03527 -0.00086 0.00000 -0.00015 -0.00015 2.03512 R14 2.02950 0.00001 0.00000 0.00010 0.00010 2.02960 R15 2.03386 0.00004 0.00000 0.00081 0.00081 2.03467 R16 3.94870 0.00303 0.00000 -0.00784 -0.00787 3.94083 A1 2.14438 -0.00043 0.00000 0.00475 0.00479 2.14917 A2 2.02747 0.00026 0.00000 -0.00351 -0.00346 2.02401 A3 1.99764 0.00000 0.00000 -0.00210 -0.00213 1.99551 A4 2.09095 0.00207 0.00000 -0.00065 -0.00097 2.08999 A5 2.05549 -0.00096 0.00000 -0.00029 -0.00012 2.05538 A6 2.05364 -0.00106 0.00000 -0.00088 -0.00082 2.05282 A7 1.82011 0.00009 0.00000 0.00168 0.00101 1.82112 A8 2.03513 -0.00004 0.00000 -0.00805 -0.00790 2.02723 A9 2.11854 -0.00007 0.00000 0.00759 0.00761 2.12615 A10 1.84122 0.00026 0.00000 0.01084 0.01107 1.85229 A11 1.54917 -0.00030 0.00000 -0.00592 -0.00563 1.54354 A12 1.98784 0.00007 0.00000 -0.00259 -0.00263 1.98522 A13 1.76876 0.00031 0.00000 -0.00266 -0.00302 1.76573 A14 1.64946 -0.00082 0.00000 0.00143 0.00138 1.65084 A15 1.73444 0.00077 0.00000 0.00266 0.00296 1.73740 A16 2.02747 0.00026 0.00000 -0.00351 -0.00346 2.02401 A17 2.14438 -0.00043 0.00000 0.00475 0.00479 2.14917 A18 1.99764 0.00000 0.00000 -0.00210 -0.00213 1.99551 A19 2.09095 0.00207 0.00000 -0.00065 -0.00097 2.08999 A20 2.05549 -0.00096 0.00000 -0.00029 -0.00012 2.05538 A21 2.05364 -0.00106 0.00000 -0.00088 -0.00082 2.05282 A22 2.11854 -0.00007 0.00000 0.00759 0.00761 2.12615 A23 2.03513 -0.00004 0.00000 -0.00805 -0.00790 2.02723 A24 1.98784 0.00007 0.00000 -0.00259 -0.00263 1.98522 A25 1.76876 0.00031 0.00000 -0.00266 -0.00302 1.76573 A26 1.73444 0.00077 0.00000 0.00266 0.00296 1.73740 A27 1.64946 -0.00082 0.00000 0.00143 0.00138 1.65084 A28 1.82011 0.00009 0.00000 0.00168 0.00101 1.82112 A29 1.54917 -0.00030 0.00000 -0.00592 -0.00563 1.54354 A30 1.84122 0.00026 0.00000 0.01084 0.01107 1.85229 D1 -3.09000 -0.00078 0.00000 0.00273 0.00253 -3.08747 D2 0.48785 -0.00061 0.00000 0.00748 0.00742 0.49526 D3 -0.47093 -0.00111 0.00000 0.00011 0.00001 -0.47092 D4 3.10691 -0.00094 0.00000 0.00486 0.00490 3.11181 D5 -0.80183 -0.00019 0.00000 0.04836 0.04837 -0.75347 D6 -2.82359 -0.00056 0.00000 0.03805 0.03818 -2.78541 D7 0.89849 -0.00051 0.00000 0.04479 0.04471 0.94321 D8 1.90396 -0.00033 0.00000 0.04376 0.04366 1.94762 D9 -0.11780 -0.00070 0.00000 0.03344 0.03347 -0.08433 D10 -2.67890 -0.00066 0.00000 0.04019 0.04000 -2.63889 D11 -0.52546 0.00188 0.00000 -0.05525 -0.05522 -0.58068 D12 1.53119 0.00200 0.00000 -0.05902 -0.05904 1.47215 D13 -2.73236 0.00194 0.00000 -0.06042 -0.06042 -2.79278 D14 1.62786 0.00201 0.00000 -0.05834 -0.05835 1.56950 D15 -2.59868 0.00213 0.00000 -0.06212 -0.06217 -2.66085 D16 -0.57905 0.00208 0.00000 -0.06352 -0.06355 -0.64260 D17 -2.65720 0.00203 0.00000 -0.06167 -0.06166 -2.71887 D18 -0.60056 0.00214 0.00000 -0.06545 -0.06548 -0.66604 D19 1.41908 0.00209 0.00000 -0.06685 -0.06686 1.35222 D20 1.28884 -0.00180 0.00000 -0.00072 -0.00104 1.28780 D21 -1.41650 -0.00163 0.00000 0.00403 0.00385 -1.41266 D22 -0.47093 -0.00111 0.00000 0.00011 0.00001 -0.47092 D23 3.10691 -0.00094 0.00000 0.00486 0.00490 3.11181 D24 -3.09000 -0.00078 0.00000 0.00273 0.00253 -3.08747 D25 0.48785 -0.00061 0.00000 0.00748 0.00742 0.49526 D26 0.89849 -0.00051 0.00000 0.04479 0.04471 0.94321 D27 -2.82359 -0.00056 0.00000 0.03805 0.03818 -2.78541 D28 -2.67890 -0.00066 0.00000 0.04019 0.04000 -2.63889 D29 -0.11780 -0.00070 0.00000 0.03344 0.03347 -0.08433 D30 1.28884 -0.00180 0.00000 -0.00072 -0.00104 1.28780 D31 -1.41650 -0.00163 0.00000 0.00403 0.00385 -1.41266 D32 -0.52546 0.00188 0.00000 -0.05525 -0.05522 -0.58068 D33 -2.65720 0.00203 0.00000 -0.06167 -0.06166 -2.71887 D34 1.62786 0.00201 0.00000 -0.05834 -0.05835 1.56950 D35 -2.73236 0.00194 0.00000 -0.06042 -0.06042 -2.79278 D36 1.41908 0.00209 0.00000 -0.06685 -0.06686 1.35222 D37 -0.57905 0.00208 0.00000 -0.06352 -0.06355 -0.64260 D38 1.53119 0.00200 0.00000 -0.05902 -0.05904 1.47215 D39 -0.60056 0.00214 0.00000 -0.06545 -0.06548 -0.66604 D40 -2.59868 0.00213 0.00000 -0.06212 -0.06217 -2.66085 D41 -0.80183 -0.00019 0.00000 0.04836 0.04837 -0.75347 D42 1.90396 -0.00033 0.00000 0.04376 0.04366 1.94762 Item Value Threshold Converged? Maximum Force 0.003028 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.118227 0.001800 NO RMS Displacement 0.037007 0.001200 NO Predicted change in Energy= 2.783340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171372 -0.710422 0.235624 2 6 0 0.082040 0.312671 1.158116 3 6 0 0.975624 0.359409 2.228993 4 6 0 1.085635 -1.613209 2.896487 5 6 0 -0.198248 -2.053034 2.643721 6 6 0 -0.596214 -2.310283 1.331128 7 1 0 -0.455367 -0.773070 -0.633965 8 1 0 -0.873861 0.792411 1.284230 9 1 0 -0.964414 -1.801331 3.357470 10 1 0 -0.044748 -2.974329 0.692032 11 1 0 -1.657449 -2.315456 1.149360 12 1 0 1.145707 -1.150045 0.112519 13 1 0 0.668445 0.945811 3.078145 14 1 0 2.039098 0.337513 2.080472 15 1 0 1.833264 -1.904986 2.179780 16 1 0 1.464147 -1.445128 3.887138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380468 0.000000 3 C 2.401016 1.395512 0.000000 4 C 2.954842 2.781754 2.085395 0.000000 5 C 2.781754 2.807516 2.714747 1.380468 0.000000 6 C 2.085395 2.714747 3.225538 2.401016 1.395512 7 H 1.073737 2.163144 3.395110 3.942665 3.528121 8 H 2.109643 1.076941 2.121477 3.496571 3.225094 9 H 3.496571 3.225094 3.115445 2.109643 1.076941 10 H 2.319545 3.322300 3.810146 2.826664 2.163662 11 H 2.599160 3.151659 3.905583 3.327178 2.105053 12 H 1.075989 2.089067 2.605157 2.822873 3.004761 13 H 3.327178 2.105053 1.076701 2.599160 3.151659 14 H 2.826664 2.163662 1.074018 2.319545 3.322300 15 H 2.822873 3.004761 2.421870 1.075989 2.089067 16 H 3.942665 3.528121 2.498890 1.073737 2.163144 6 7 8 9 10 6 C 0.000000 7 H 2.498890 0.000000 8 H 3.115445 2.511043 0.000000 9 H 2.121477 4.153071 3.321750 0.000000 10 H 1.074018 2.602387 3.902109 3.053893 0.000000 11 H 1.076701 2.646545 3.207965 2.370732 1.801129 12 H 2.421870 1.806318 3.037219 3.925110 2.254115 13 H 3.905583 4.242318 2.370732 3.207965 4.644316 14 H 3.810146 3.850184 3.053893 3.902109 4.151924 15 H 2.605157 3.799504 3.925110 3.037219 2.623703 16 H 3.395110 4.957475 4.153071 2.511043 3.850184 11 12 13 14 15 11 H 0.000000 12 H 3.207944 0.000000 13 H 4.445880 3.662694 0.000000 14 H 4.644316 2.623703 1.801129 0.000000 15 H 3.662694 2.305698 3.207944 2.254115 0.000000 16 H 4.242318 3.799504 2.646545 2.602387 1.806318 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167142 0.905844 0.430672 2 6 0 0.167612 1.393715 -0.387016 3 6 0 -1.167142 1.113015 -0.091898 4 6 0 -1.167142 -0.905844 0.430672 5 6 0 -0.167612 -1.393715 -0.387016 6 6 0 1.167142 -1.113015 -0.091898 7 1 0 2.207187 1.128036 0.282864 8 1 0 0.417916 1.607436 -1.412430 9 1 0 -0.417916 -1.607436 -1.412430 10 1 0 1.592554 -1.331687 0.869726 11 1 0 1.864082 -1.211057 -0.906727 12 1 0 0.892845 0.729306 1.456024 13 1 0 -1.864082 1.211057 -0.906727 14 1 0 -1.592554 1.331687 0.869726 15 1 0 -0.892845 -0.729306 1.456024 16 1 0 -2.207187 -1.128036 0.282864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6046172 3.8465693 2.5096479 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.9194919729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.588500307 A.U. after 10 cycles Convg = 0.8766D-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 0.000326525 0.003123539 -0.001827122 2 6 0.002333744 -0.000715295 0.002747263 3 6 -0.003046067 0.002570484 -0.000755385 4 6 -0.000480361 -0.003058197 0.001902149 5 6 -0.000503755 -0.000061987 -0.003639760 6 6 -0.002269527 -0.000312702 0.003347832 7 1 -0.002779102 0.002190962 0.001865426 8 1 0.000540930 -0.000499697 -0.000685972 9 1 0.000992952 -0.000151815 -0.000062112 10 1 0.003387632 0.000994908 0.001887630 11 1 0.000422184 -0.003053403 -0.002612817 12 1 -0.001189519 -0.001135771 -0.003653591 13 1 0.003799016 0.001260462 0.000554112 14 1 -0.000504622 -0.002219458 -0.003293691 15 1 0.002705136 0.000492017 0.002914415 16 1 -0.003735165 0.000575954 0.001311622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003799016 RMS 0.002127115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002877155 RMS 0.001323564 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 19 20 21 Eigenvalues --- 0.00500 0.01317 0.01696 0.02037 0.02866 Eigenvalues --- 0.03936 0.04199 0.05244 0.05383 0.05930 Eigenvalues --- 0.06434 0.06477 0.06637 0.06722 0.07286 Eigenvalues --- 0.07744 0.08027 0.08109 0.08266 0.08784 Eigenvalues --- 0.09815 0.10046 0.14477 0.14500 0.15501 Eigenvalues --- 0.16786 0.19632 0.32109 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34497 0.34597 0.37934 0.39431 0.41338 Eigenvalues --- 0.42005 0.568391000.000001000.000001000.00000 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 -0.00020 -0.00008 0.00115 -0.01023 0.00039 R6 R7 R8 R9 R10 1 0.01497 -0.00260 -0.00016 -0.00020 0.00115 R11 R12 R13 R14 R15 1 -0.00008 -0.01023 0.00039 -0.00016 -0.00260 R16 A1 A2 A3 A4 1 0.01497 -0.01784 0.01080 0.00616 0.00346 A5 A6 A7 A8 A9 1 0.00108 0.00313 0.00298 0.02532 -0.02726 A10 A11 A12 A13 A14 1 -0.03400 0.01712 0.00706 0.01755 -0.00480 A15 A16 A17 A18 A19 1 -0.01032 0.01080 -0.01784 0.00616 0.00346 A20 A21 A22 A23 A24 1 0.00108 0.00313 -0.02726 0.02532 0.00706 A25 A26 A27 A28 A29 1 0.01755 -0.01032 -0.00480 0.00298 0.01712 A30 D1 D2 D3 D4 1 -0.03400 -0.01290 -0.03246 -0.01231 -0.03187 D5 D6 D7 D8 D9 1 -0.15283 -0.12632 -0.13909 -0.13381 -0.10729 D10 D11 D12 D13 D14 1 -0.12006 0.18552 0.19886 0.20237 0.19942 D15 D16 D17 D18 D19 1 0.21276 0.21626 0.20860 0.22194 0.22545 D20 D21 D22 D23 D24 1 -0.00531 -0.02487 -0.01231 -0.03187 -0.01290 D25 D26 D27 D28 D29 1 -0.03246 -0.13909 -0.12632 -0.12006 -0.10729 D30 D31 D32 D33 D34 1 -0.00531 -0.02487 0.18552 0.20860 0.19942 D35 D36 D37 D38 D39 1 0.20237 0.22545 0.21626 0.19886 0.22194 D40 D41 D42 1 0.21276 -0.15283 -0.13381 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05024 -0.00020 0.01021 0.00500 2 R2 0.00411 -0.00008 0.00000 0.01317 3 R3 0.00301 0.00115 -0.00187 0.01696 4 R4 -0.05828 -0.01023 0.00000 0.02037 5 R5 0.00000 0.00039 -0.00075 0.02866 6 R6 0.58270 0.01497 0.00000 0.03936 7 R7 -0.00411 -0.00260 0.00000 0.04199 8 R8 -0.00302 -0.00016 0.00017 0.05244 9 R9 -0.05024 -0.00020 0.00000 0.05383 10 R10 -0.00301 0.00115 0.00074 0.05930 11 R11 -0.00411 -0.00008 -0.00025 0.06434 12 R12 0.05828 -0.01023 0.00000 0.06477 13 R13 0.00000 0.00039 0.00000 0.06637 14 R14 0.00302 -0.00016 -0.00005 0.06722 15 R15 0.00411 -0.00260 0.00057 0.07286 16 R16 -0.58270 0.01497 0.00000 0.07744 17 A1 -0.05118 -0.01784 0.00000 0.08027 18 A2 -0.00548 0.01080 -0.00045 0.08109 19 A3 -0.02174 0.00616 0.00078 0.08266 20 A4 0.03018 0.00346 0.00000 0.08784 21 A5 -0.02031 0.00108 0.00000 0.09815 22 A6 -0.00992 0.00313 0.00074 0.10046 23 A7 -0.10432 0.00298 0.00022 0.14477 24 A8 0.04131 0.02532 0.00000 0.14500 25 A9 0.02366 -0.02726 -0.00050 0.15501 26 A10 -0.04537 -0.03400 0.00000 0.16786 27 A11 -0.00226 0.01712 -0.00038 0.19632 28 A12 0.02223 0.00706 0.00195 0.32109 29 A13 -0.10789 0.01755 -0.00006 0.34436 30 A14 0.00214 -0.00480 0.00000 0.34436 31 A15 -0.04599 -0.01032 0.00000 0.34436 32 A16 0.00548 0.01080 -0.00012 0.34438 33 A17 0.05118 -0.01784 -0.00026 0.34441 34 A18 0.02174 0.00616 0.00000 0.34441 35 A19 -0.03018 0.00346 0.00000 0.34441 36 A20 0.02031 0.00108 -0.00016 0.34497 37 A21 0.00992 0.00313 0.00000 0.34597 38 A22 -0.02366 -0.02726 0.00000 0.37934 39 A23 -0.04131 0.02532 0.00142 0.39431 40 A24 -0.02223 0.00706 0.00146 0.41338 41 A25 0.10789 0.01755 0.00000 0.42005 42 A26 0.04599 -0.01032 0.00592 0.56839 43 A27 -0.00214 -0.00480 0.000001000.00000 44 A28 0.10432 0.00298 0.000001000.00000 45 A29 0.00226 0.01712 0.000001000.00000 46 A30 0.04537 -0.03400 0.000001000.00000 47 D1 0.16196 -0.01290 0.000001000.00000 48 D2 0.16485 -0.03246 0.000001000.00000 49 D3 -0.00970 -0.01231 0.000001000.00000 50 D4 -0.00681 -0.03187 0.000001000.00000 51 D5 0.06197 -0.15283 0.000001000.00000 52 D6 0.16652 -0.12632 0.000001000.00000 53 D7 -0.00145 -0.13909 0.000001000.00000 54 D8 0.05649 -0.13381 0.000001000.00000 55 D9 0.16103 -0.10729 0.000001000.00000 56 D10 -0.00694 -0.12006 0.000001000.00000 57 D11 0.02453 0.18552 0.000001000.00000 58 D12 0.00987 0.19886 0.000001000.00000 59 D13 0.02490 0.20237 0.000001000.00000 60 D14 -0.00381 0.19942 0.000001000.00000 61 D15 -0.01847 0.21276 0.000001000.00000 62 D16 -0.00344 0.21626 0.000001000.00000 63 D17 0.01418 0.20860 0.000001000.00000 64 D18 -0.00048 0.22194 0.000001000.00000 65 D19 0.01455 0.22545 0.000001000.00000 66 D20 -0.04377 -0.00531 0.000001000.00000 67 D21 -0.04666 -0.02487 0.000001000.00000 68 D22 0.00970 -0.01231 0.000001000.00000 69 D23 0.00681 -0.03187 0.000001000.00000 70 D24 -0.16196 -0.01290 0.000001000.00000 71 D25 -0.16485 -0.03246 0.000001000.00000 72 D26 0.00145 -0.13909 0.000001000.00000 73 D27 -0.16652 -0.12632 0.000001000.00000 74 D28 0.00694 -0.12006 0.000001000.00000 75 D29 -0.16103 -0.10729 0.000001000.00000 76 D30 0.04377 -0.00531 0.000001000.00000 77 D31 0.04666 -0.02487 0.000001000.00000 78 D32 -0.02453 0.18552 0.000001000.00000 79 D33 -0.01418 0.20860 0.000001000.00000 80 D34 0.00381 0.19942 0.000001000.00000 81 D35 -0.02490 0.20237 0.000001000.00000 82 D36 -0.01455 0.22545 0.000001000.00000 83 D37 0.00344 0.21626 0.000001000.00000 84 D38 -0.00987 0.19886 0.000001000.00000 85 D39 0.00048 0.22194 0.000001000.00000 86 D40 0.01847 0.21276 0.000001000.00000 87 D41 -0.06197 -0.15283 0.000001000.00000 88 D42 -0.05649 -0.13381 0.000001000.00000 RFO step: Lambda0=1.300972015D-02 Lambda=-3.38394640D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.235 Iteration 1 RMS(Cart)= 0.03669327 RMS(Int)= 0.00056526 Iteration 2 RMS(Cart)= 0.00069495 RMS(Int)= 0.00016500 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60871 -0.00064 0.00000 0.00032 0.00041 2.60911 R2 2.02907 -0.00002 0.00000 0.00008 0.00008 2.02915 R3 2.03332 -0.00020 0.00000 -0.00042 -0.00042 2.03290 R4 2.63714 -0.00053 0.00000 0.00347 0.00345 2.64058 R5 2.03512 -0.00078 0.00000 -0.00011 -0.00011 2.03501 R6 3.94083 0.00288 0.00000 -0.00838 -0.00842 3.93240 R7 2.03467 0.00004 0.00000 0.00090 0.00090 2.03557 R8 2.02960 0.00000 0.00000 0.00010 0.00010 2.02970 R9 2.60871 -0.00064 0.00000 0.00032 0.00041 2.60911 R10 2.03332 -0.00020 0.00000 -0.00042 -0.00042 2.03290 R11 2.02907 -0.00002 0.00000 0.00008 0.00008 2.02915 R12 2.63714 -0.00053 0.00000 0.00347 0.00345 2.64058 R13 2.03512 -0.00078 0.00000 -0.00011 -0.00011 2.03501 R14 2.02960 0.00000 0.00000 0.00010 0.00010 2.02970 R15 2.03467 0.00004 0.00000 0.00090 0.00090 2.03557 R16 3.94083 0.00288 0.00000 -0.00838 -0.00842 3.93240 A1 2.14917 -0.00043 0.00000 0.00441 0.00445 2.15362 A2 2.02401 0.00029 0.00000 -0.00310 -0.00306 2.02095 A3 1.99551 -0.00001 0.00000 -0.00268 -0.00271 1.99280 A4 2.08999 0.00202 0.00000 -0.00019 -0.00051 2.08948 A5 2.05538 -0.00094 0.00000 -0.00058 -0.00040 2.05498 A6 2.05282 -0.00102 0.00000 -0.00129 -0.00123 2.05160 A7 1.82112 0.00012 0.00000 0.00156 0.00090 1.82203 A8 2.02723 0.00001 0.00000 -0.00888 -0.00874 2.01850 A9 2.12615 -0.00010 0.00000 0.00848 0.00850 2.13465 A10 1.85229 0.00009 0.00000 0.01027 0.01048 1.86277 A11 1.54354 -0.00021 0.00000 -0.00468 -0.00439 1.53914 A12 1.98522 0.00008 0.00000 -0.00280 -0.00285 1.98236 A13 1.76573 0.00022 0.00000 -0.00304 -0.00338 1.76235 A14 1.65084 -0.00073 0.00000 0.00155 0.00149 1.65233 A15 1.73740 0.00073 0.00000 0.00391 0.00420 1.74160 A16 2.02401 0.00029 0.00000 -0.00310 -0.00306 2.02095 A17 2.14917 -0.00043 0.00000 0.00441 0.00445 2.15362 A18 1.99551 -0.00001 0.00000 -0.00268 -0.00271 1.99280 A19 2.08999 0.00202 0.00000 -0.00019 -0.00051 2.08948 A20 2.05538 -0.00094 0.00000 -0.00058 -0.00040 2.05498 A21 2.05282 -0.00102 0.00000 -0.00129 -0.00123 2.05160 A22 2.12615 -0.00010 0.00000 0.00848 0.00850 2.13465 A23 2.02723 0.00001 0.00000 -0.00888 -0.00874 2.01850 A24 1.98522 0.00008 0.00000 -0.00280 -0.00285 1.98236 A25 1.76573 0.00022 0.00000 -0.00304 -0.00338 1.76235 A26 1.73740 0.00073 0.00000 0.00391 0.00420 1.74160 A27 1.65084 -0.00073 0.00000 0.00155 0.00149 1.65233 A28 1.82112 0.00012 0.00000 0.00156 0.00090 1.82203 A29 1.54354 -0.00021 0.00000 -0.00468 -0.00439 1.53914 A30 1.85229 0.00009 0.00000 0.01027 0.01048 1.86277 D1 -3.08747 -0.00075 0.00000 0.00069 0.00050 -3.08697 D2 0.49526 -0.00062 0.00000 0.00606 0.00600 0.50126 D3 -0.47092 -0.00103 0.00000 -0.00316 -0.00325 -0.47417 D4 3.11181 -0.00090 0.00000 0.00221 0.00225 3.11406 D5 -0.75347 -0.00055 0.00000 0.04916 0.04916 -0.70431 D6 -2.78541 -0.00075 0.00000 0.04015 0.04028 -2.74514 D7 0.94321 -0.00077 0.00000 0.04731 0.04723 0.99044 D8 1.94762 -0.00066 0.00000 0.04398 0.04387 1.99149 D9 -0.08433 -0.00086 0.00000 0.03496 0.03499 -0.04934 D10 -2.63889 -0.00087 0.00000 0.04213 0.04195 -2.59695 D11 -0.58068 0.00215 0.00000 -0.05385 -0.05381 -0.63449 D12 1.47215 0.00230 0.00000 -0.05724 -0.05725 1.41490 D13 -2.79278 0.00226 0.00000 -0.05898 -0.05897 -2.85175 D14 1.56950 0.00226 0.00000 -0.05821 -0.05822 1.51128 D15 -2.66085 0.00242 0.00000 -0.06160 -0.06165 -2.72250 D16 -0.64260 0.00237 0.00000 -0.06334 -0.06338 -0.70598 D17 -2.71887 0.00229 0.00000 -0.06154 -0.06152 -2.78039 D18 -0.66604 0.00245 0.00000 -0.06493 -0.06495 -0.73099 D19 1.35222 0.00240 0.00000 -0.06667 -0.06668 1.28554 D20 1.28780 -0.00166 0.00000 -0.00390 -0.00422 1.28357 D21 -1.41266 -0.00153 0.00000 0.00146 0.00128 -1.41138 D22 -0.47092 -0.00103 0.00000 -0.00316 -0.00325 -0.47417 D23 3.11181 -0.00090 0.00000 0.00221 0.00225 3.11406 D24 -3.08747 -0.00075 0.00000 0.00069 0.00050 -3.08697 D25 0.49526 -0.00062 0.00000 0.00606 0.00600 0.50126 D26 0.94321 -0.00077 0.00000 0.04731 0.04723 0.99044 D27 -2.78541 -0.00075 0.00000 0.04015 0.04028 -2.74514 D28 -2.63889 -0.00087 0.00000 0.04213 0.04195 -2.59695 D29 -0.08433 -0.00086 0.00000 0.03496 0.03499 -0.04934 D30 1.28780 -0.00166 0.00000 -0.00390 -0.00422 1.28357 D31 -1.41266 -0.00153 0.00000 0.00146 0.00128 -1.41138 D32 -0.58068 0.00215 0.00000 -0.05385 -0.05381 -0.63449 D33 -2.71887 0.00229 0.00000 -0.06154 -0.06152 -2.78039 D34 1.56950 0.00226 0.00000 -0.05821 -0.05822 1.51128 D35 -2.79278 0.00226 0.00000 -0.05898 -0.05897 -2.85175 D36 1.35222 0.00240 0.00000 -0.06667 -0.06668 1.28554 D37 -0.64260 0.00237 0.00000 -0.06334 -0.06338 -0.70598 D38 1.47215 0.00230 0.00000 -0.05724 -0.05725 1.41490 D39 -0.66604 0.00245 0.00000 -0.06493 -0.06495 -0.73099 D40 -2.66085 0.00242 0.00000 -0.06160 -0.06165 -2.72250 D41 -0.75347 -0.00055 0.00000 0.04916 0.04916 -0.70431 D42 1.94762 -0.00066 0.00000 0.04398 0.04387 1.99149 Item Value Threshold Converged? Maximum Force 0.002877 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.119687 0.001800 NO RMS Displacement 0.036709 0.001200 NO Predicted change in Energy= 3.204091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192619 -0.724935 0.238399 2 6 0 0.089039 0.311345 1.144865 3 6 0 0.954245 0.361981 2.240949 4 6 0 1.101134 -1.614304 2.875791 5 6 0 -0.185469 -2.060108 2.647326 6 6 0 -0.614746 -2.295904 1.338637 7 1 0 -0.407764 -0.796110 -0.649002 8 1 0 -0.866043 0.799394 1.241295 9 1 0 -0.935861 -1.823763 3.382666 10 1 0 -0.104344 -2.974118 0.680499 11 1 0 -1.680507 -2.266468 1.185035 12 1 0 1.166713 -1.172505 0.148428 13 1 0 0.605109 0.933518 3.084605 14 1 0 2.022459 0.369683 2.129186 15 1 0 1.830636 -1.890331 2.134908 16 1 0 1.507815 -1.460855 3.857662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380683 0.000000 3 C 2.402429 1.397335 0.000000 4 C 2.927834 2.780030 2.080938 0.000000 5 C 2.780030 2.820733 2.707509 1.380683 0.000000 6 C 2.080938 2.707509 3.215626 2.402429 1.397335 7 H 1.073781 2.165924 3.398243 3.920507 3.537355 8 H 2.109537 1.076881 2.122284 3.516718 3.258352 9 H 3.516718 3.258352 3.107008 2.109537 1.076881 10 H 2.311377 3.323748 3.832124 2.849838 2.170347 11 H 2.604044 3.126983 3.868542 3.319865 2.101433 12 H 1.075766 2.087122 2.603542 2.763692 2.976697 13 H 3.319865 2.101433 1.077175 2.604044 3.126983 14 H 2.849838 2.170347 1.074072 2.311377 3.323748 15 H 2.763692 2.976697 2.419136 1.075766 2.087122 16 H 3.920507 3.537355 2.498585 1.073781 2.165924 6 7 8 9 10 6 C 0.000000 7 H 2.498585 0.000000 8 H 3.107008 2.515726 0.000000 9 H 2.122284 4.193960 3.386931 0.000000 10 H 1.074072 2.569699 3.890254 3.052285 0.000000 11 H 1.077175 2.673110 3.172701 2.362217 1.799893 12 H 2.419136 1.804590 3.035596 3.912192 2.268148 13 H 3.868542 4.237610 2.362217 3.172701 4.642485 14 H 3.832124 3.870838 3.052285 3.890254 4.219359 15 H 2.603542 3.736028 3.912192 3.035596 2.652178 16 H 3.398243 4.941795 4.193960 2.515726 3.870838 11 12 13 14 15 11 H 0.000000 12 H 3.221486 0.000000 13 H 4.367186 3.656756 0.000000 14 H 4.642485 2.652178 1.799893 0.000000 15 H 3.656756 2.214085 3.221486 2.268148 0.000000 16 H 4.237610 3.736028 2.673110 2.569699 1.804590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161900 0.890529 0.450401 2 6 0 0.180694 1.398743 -0.377390 3 6 0 -1.161900 1.111329 -0.117814 4 6 0 -1.161900 -0.890529 0.450401 5 6 0 -0.180694 -1.398743 -0.377390 6 6 0 1.161900 -1.111329 -0.117814 7 1 0 2.206031 1.112996 0.335061 8 1 0 0.452810 1.631805 -1.392923 9 1 0 -0.452810 -1.631805 -1.392923 10 1 0 1.627151 -1.342806 0.822181 11 1 0 1.827910 -1.194497 -0.960322 12 1 0 0.862767 0.693669 1.464817 13 1 0 -1.827910 1.194497 -0.960322 14 1 0 -1.627151 1.342806 0.822181 15 1 0 -0.862767 -0.693669 1.464817 16 1 0 -2.206031 -1.112996 0.335061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6108581 3.8476743 2.5224436 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 231.0652289311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) 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= 4895620. SCF Done: E(RHF) = -231.585286152 A.U. after 10 cycles Convg = 0.8372D-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 0.000770171 0.003255286 -0.001999423 2 6 0.001965369 -0.000724314 0.003312845 3 6 -0.003147635 0.002673232 -0.000870392 4 6 -0.000258803 -0.003472488 0.001750025 5 6 -0.001038428 0.000330599 -0.003764919 6 6 -0.002293634 -0.000362069 0.003524132 7 1 -0.003158311 0.002541371 0.001959337 8 1 0.000294419 -0.000893653 -0.000468633 9 1 0.000978332 0.000353055 -0.000152095 10 1 0.004020008 0.001048604 0.002052246 11 1 0.000304912 -0.003486072 -0.003048442 12 1 -0.001287020 -0.001402193 -0.004049116 13 1 0.004309669 0.001526042 0.000797883 14 1 -0.000390616 -0.002590177 -0.003822323 15 1 0.003096743 0.000633518 0.003166504 16 1 -0.004165177 0.000569258 0.001612372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004309669 RMS 0.002352012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002785827 RMS 0.001439661 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 20 21 22 Eigenvalues --- 0.00542 0.01301 0.01690 0.02040 0.02868 Eigenvalues --- 0.03929 0.04209 0.05248 0.05377 0.05911 Eigenvalues --- 0.06410 0.06475 0.06628 0.06782 0.07311 Eigenvalues --- 0.07719 0.08003 0.08088 0.08251 0.08806 Eigenvalues --- 0.09814 0.10060 0.14433 0.14467 0.15478 Eigenvalues --- 0.16949 0.19734 0.32057 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34498 0.34597 0.37855 0.39332 0.41415 Eigenvalues --- 0.41959 0.567151000.000001000.000001000.00000 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 -0.00095 -0.00014 0.00197 -0.01117 0.00025 R6 R7 R8 R9 R10 1 0.01704 -0.00293 -0.00020 -0.00095 0.00197 R11 R12 R13 R14 R15 1 -0.00014 -0.01117 0.00025 -0.00020 -0.00293 R16 A1 A2 A3 A4 1 0.01704 -0.01646 0.00948 0.00809 0.00244 A5 A6 A7 A8 A9 1 0.00201 0.00461 0.00265 0.02829 -0.03012 A10 A11 A12 A13 A14 1 -0.03224 0.01291 0.00806 0.01811 -0.00555 A15 A16 A17 A18 A19 1 -0.01408 0.00948 -0.01646 0.00809 0.00244 A20 A21 A22 A23 A24 1 0.00201 0.00461 -0.03012 0.02829 0.00806 A25 A26 A27 A28 A29 1 0.01811 -0.01408 -0.00555 0.00265 0.01291 A30 D1 D2 D3 D4 1 -0.03224 -0.00489 -0.02793 0.00046 -0.02259 D5 D6 D7 D8 D9 1 -0.15664 -0.13380 -0.14914 -0.13428 -0.11145 D10 D11 D12 D13 D14 1 -0.12679 0.18123 0.19310 0.19771 0.19924 D15 D16 D17 D18 D19 1 0.21111 0.21572 0.20854 0.22041 0.22503 D20 D21 D22 D23 D24 1 0.00640 -0.01664 0.00046 -0.02259 -0.00489 D25 D26 D27 D28 D29 1 -0.02793 -0.14914 -0.13380 -0.12679 -0.11145 D30 D31 D32 D33 D34 1 0.00640 -0.01664 0.18123 0.20854 0.19924 D35 D36 D37 D38 D39 1 0.19771 0.22503 0.21572 0.19310 0.22041 D40 D41 D42 1 0.21111 -0.15664 -0.13428 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04967 -0.00095 0.01167 0.00542 2 R2 0.00411 -0.00014 0.00000 0.01301 3 R3 0.00302 0.00197 -0.00195 0.01690 4 R4 -0.05934 -0.01117 0.00000 0.02040 5 R5 0.00000 0.00025 -0.00081 0.02868 6 R6 0.58293 0.01704 0.00000 0.03929 7 R7 -0.00411 -0.00293 0.00000 0.04209 8 R8 -0.00302 -0.00020 0.00026 0.05248 9 R9 -0.04967 -0.00095 0.00000 0.05377 10 R10 -0.00302 0.00197 0.00100 0.05911 11 R11 -0.00411 -0.00014 -0.00029 0.06410 12 R12 0.05934 -0.01117 0.00000 0.06475 13 R13 0.00000 0.00025 0.00000 0.06628 14 R14 0.00302 -0.00020 -0.00002 0.06782 15 R15 0.00411 -0.00293 0.00051 0.07311 16 R16 -0.58293 0.01704 0.00000 0.07719 17 A1 -0.05248 -0.01646 0.00000 0.08003 18 A2 -0.00446 0.00948 -0.00047 0.08088 19 A3 -0.02189 0.00809 0.00079 0.08251 20 A4 0.03196 0.00244 0.00000 0.08806 21 A5 -0.02084 0.00201 0.00000 0.09814 22 A6 -0.01135 0.00461 0.00078 0.10060 23 A7 -0.10337 0.00265 0.00022 0.14433 24 A8 0.04090 0.02829 0.00000 0.14467 25 A9 0.02467 -0.03012 -0.00032 0.15478 26 A10 -0.04626 -0.03224 0.00000 0.16949 27 A11 -0.00205 0.01291 -0.00061 0.19734 28 A12 0.02238 0.00806 0.00194 0.32057 29 A13 -0.10753 0.01811 -0.00005 0.34436 30 A14 0.00302 -0.00555 0.00000 0.34436 31 A15 -0.04704 -0.01408 0.00000 0.34436 32 A16 0.00446 0.00948 -0.00014 0.34438 33 A17 0.05248 -0.01646 0.00000 0.34441 34 A18 0.02189 0.00809 0.00000 0.34441 35 A19 -0.03196 0.00244 -0.00034 0.34441 36 A20 0.02084 0.00201 -0.00020 0.34498 37 A21 0.01135 0.00461 0.00000 0.34597 38 A22 -0.02467 -0.03012 0.00000 0.37855 39 A23 -0.04090 0.02829 0.00138 0.39332 40 A24 -0.02238 0.00806 0.00140 0.41415 41 A25 0.10753 0.01811 0.00000 0.41959 42 A26 0.04704 -0.01408 0.00553 0.56715 43 A27 -0.00302 -0.00555 0.000001000.00000 44 A28 0.10337 0.00265 0.000001000.00000 45 A29 0.00205 0.01291 0.000001000.00000 46 A30 0.04626 -0.03224 0.000001000.00000 47 D1 0.16104 -0.00489 0.000001000.00000 48 D2 0.16476 -0.02793 0.000001000.00000 49 D3 -0.01062 0.00046 0.000001000.00000 50 D4 -0.00690 -0.02259 0.000001000.00000 51 D5 0.06226 -0.15664 0.000001000.00000 52 D6 0.16657 -0.13380 0.000001000.00000 53 D7 -0.00111 -0.14914 0.000001000.00000 54 D8 0.05614 -0.13428 0.000001000.00000 55 D9 0.16045 -0.11145 0.000001000.00000 56 D10 -0.00723 -0.12679 0.000001000.00000 57 D11 0.02667 0.18123 0.000001000.00000 58 D12 0.01136 0.19310 0.000001000.00000 59 D13 0.02646 0.19771 0.000001000.00000 60 D14 -0.00334 0.19924 0.000001000.00000 61 D15 -0.01864 0.21111 0.000001000.00000 62 D16 -0.00355 0.21572 0.000001000.00000 63 D17 0.01488 0.20854 0.000001000.00000 64 D18 -0.00043 0.22041 0.000001000.00000 65 D19 0.01467 0.22503 0.000001000.00000 66 D20 -0.04146 0.00640 0.000001000.00000 67 D21 -0.04518 -0.01664 0.000001000.00000 68 D22 0.01062 0.00046 0.000001000.00000 69 D23 0.00690 -0.02259 0.000001000.00000 70 D24 -0.16104 -0.00489 0.000001000.00000 71 D25 -0.16476 -0.02793 0.000001000.00000 72 D26 0.00111 -0.14914 0.000001000.00000 73 D27 -0.16657 -0.13380 0.000001000.00000 74 D28 0.00723 -0.12679 0.000001000.00000 75 D29 -0.16045 -0.11145 0.000001000.00000 76 D30 0.04146 0.00640 0.000001000.00000 77 D31 0.04518 -0.01664 0.000001000.00000 78 D32 -0.02667 0.18123 0.000001000.00000 79 D33 -0.01488 0.20854 0.000001000.00000 80 D34 0.00334 0.19924 0.000001000.00000 81 D35 -0.02646 0.19771 0.000001000.00000 82 D36 -0.01467 0.22503 0.000001000.00000 83 D37 0.00355 0.21572 0.000001000.00000 84 D38 -0.01136 0.19310 0.000001000.00000 85 D39 0.00043 0.22041 0.000001000.00000 86 D40 0.01864 0.21111 0.000001000.00000 87 D41 -0.06226 -0.15664 0.000001000.00000 88 D42 -0.05614 -0.13428 0.000001000.00000 RFO step: Lambda0=1.468994794D-02 Lambda=-3.59872071D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.03631143 RMS(Int)= 0.00057402 Iteration 2 RMS(Cart)= 0.00069853 RMS(Int)= 0.00016035 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60911 -0.00059 0.00000 0.00057 0.00065 2.60977 R2 2.02915 -0.00002 0.00000 0.00010 0.00010 2.02926 R3 2.03290 -0.00024 0.00000 -0.00071 -0.00071 2.03220 R4 2.64058 -0.00048 0.00000 0.00378 0.00376 2.64434 R5 2.03501 -0.00071 0.00000 -0.00005 -0.00005 2.03496 R6 3.93240 0.00274 0.00000 -0.00928 -0.00932 3.92309 R7 2.03557 0.00004 0.00000 0.00100 0.00100 2.03657 R8 2.02970 -0.00001 0.00000 0.00011 0.00011 2.02981 R9 2.60911 -0.00059 0.00000 0.00057 0.00065 2.60977 R10 2.03290 -0.00024 0.00000 -0.00071 -0.00071 2.03220 R11 2.02915 -0.00002 0.00000 0.00010 0.00010 2.02926 R12 2.64058 -0.00048 0.00000 0.00378 0.00376 2.64434 R13 2.03501 -0.00071 0.00000 -0.00005 -0.00005 2.03496 R14 2.02970 -0.00001 0.00000 0.00011 0.00011 2.02981 R15 2.03557 0.00004 0.00000 0.00100 0.00100 2.03657 R16 3.93240 0.00274 0.00000 -0.00928 -0.00932 3.92309 A1 2.15362 -0.00043 0.00000 0.00385 0.00389 2.15751 A2 2.02095 0.00032 0.00000 -0.00260 -0.00257 2.01838 A3 1.99280 -0.00001 0.00000 -0.00335 -0.00338 1.98942 A4 2.08948 0.00196 0.00000 0.00020 -0.00012 2.08936 A5 2.05498 -0.00092 0.00000 -0.00093 -0.00075 2.05423 A6 2.05160 -0.00097 0.00000 -0.00178 -0.00172 2.04988 A7 1.82203 0.00016 0.00000 0.00183 0.00120 1.82323 A8 2.01850 0.00006 0.00000 -0.00998 -0.00984 2.00866 A9 2.13465 -0.00014 0.00000 0.00945 0.00948 2.14413 A10 1.86277 -0.00008 0.00000 0.00947 0.00968 1.87245 A11 1.53914 -0.00014 0.00000 -0.00310 -0.00283 1.53631 A12 1.98236 0.00010 0.00000 -0.00315 -0.00320 1.97917 A13 1.76235 0.00015 0.00000 -0.00317 -0.00350 1.75885 A14 1.65233 -0.00063 0.00000 0.00200 0.00194 1.65427 A15 1.74160 0.00067 0.00000 0.00507 0.00535 1.74696 A16 2.02095 0.00032 0.00000 -0.00260 -0.00257 2.01838 A17 2.15362 -0.00043 0.00000 0.00385 0.00389 2.15751 A18 1.99280 -0.00001 0.00000 -0.00335 -0.00338 1.98942 A19 2.08948 0.00196 0.00000 0.00020 -0.00012 2.08936 A20 2.05498 -0.00092 0.00000 -0.00093 -0.00075 2.05423 A21 2.05160 -0.00097 0.00000 -0.00178 -0.00172 2.04988 A22 2.13465 -0.00014 0.00000 0.00945 0.00948 2.14413 A23 2.01850 0.00006 0.00000 -0.00998 -0.00984 2.00866 A24 1.98236 0.00010 0.00000 -0.00315 -0.00320 1.97917 A25 1.76235 0.00015 0.00000 -0.00317 -0.00350 1.75885 A26 1.74160 0.00067 0.00000 0.00507 0.00535 1.74696 A27 1.65233 -0.00063 0.00000 0.00200 0.00194 1.65427 A28 1.82203 0.00016 0.00000 0.00183 0.00120 1.82323 A29 1.53914 -0.00014 0.00000 -0.00310 -0.00283 1.53631 A30 1.86277 -0.00008 0.00000 0.00947 0.00968 1.87245 D1 -3.08697 -0.00072 0.00000 -0.00191 -0.00209 -3.08907 D2 0.50126 -0.00063 0.00000 0.00460 0.00454 0.50580 D3 -0.47417 -0.00094 0.00000 -0.00751 -0.00760 -0.48177 D4 3.11406 -0.00086 0.00000 -0.00100 -0.00096 3.11310 D5 -0.70431 -0.00093 0.00000 0.05014 0.05014 -0.65417 D6 -2.74514 -0.00097 0.00000 0.04257 0.04269 -2.70245 D7 0.99044 -0.00104 0.00000 0.05074 0.05067 1.04111 D8 1.99149 -0.00100 0.00000 0.04386 0.04376 2.03525 D9 -0.04934 -0.00104 0.00000 0.03629 0.03631 -0.01303 D10 -2.59695 -0.00111 0.00000 0.04446 0.04429 -2.55266 D11 -0.63449 0.00242 0.00000 -0.05214 -0.05209 -0.68658 D12 1.41490 0.00262 0.00000 -0.05493 -0.05492 1.35998 D13 -2.85175 0.00259 0.00000 -0.05704 -0.05702 -2.90877 D14 1.51128 0.00254 0.00000 -0.05799 -0.05800 1.45328 D15 -2.72250 0.00274 0.00000 -0.06078 -0.06084 -2.78334 D16 -0.70598 0.00270 0.00000 -0.06289 -0.06293 -0.76891 D17 -2.78039 0.00259 0.00000 -0.06132 -0.06130 -2.84168 D18 -0.73099 0.00279 0.00000 -0.06411 -0.06414 -0.79512 D19 1.28554 0.00275 0.00000 -0.06623 -0.06623 1.21931 D20 1.28357 -0.00150 0.00000 -0.00764 -0.00795 1.27562 D21 -1.41138 -0.00141 0.00000 -0.00114 -0.00132 -1.41270 D22 -0.47417 -0.00094 0.00000 -0.00751 -0.00760 -0.48177 D23 3.11406 -0.00086 0.00000 -0.00100 -0.00096 3.11310 D24 -3.08697 -0.00072 0.00000 -0.00191 -0.00209 -3.08907 D25 0.50126 -0.00063 0.00000 0.00460 0.00454 0.50580 D26 0.99044 -0.00104 0.00000 0.05074 0.05067 1.04111 D27 -2.74514 -0.00097 0.00000 0.04257 0.04269 -2.70245 D28 -2.59695 -0.00111 0.00000 0.04446 0.04429 -2.55266 D29 -0.04934 -0.00104 0.00000 0.03629 0.03631 -0.01303 D30 1.28357 -0.00150 0.00000 -0.00764 -0.00795 1.27562 D31 -1.41138 -0.00141 0.00000 -0.00114 -0.00132 -1.41270 D32 -0.63449 0.00242 0.00000 -0.05214 -0.05209 -0.68658 D33 -2.78039 0.00259 0.00000 -0.06132 -0.06130 -2.84168 D34 1.51128 0.00254 0.00000 -0.05799 -0.05800 1.45328 D35 -2.85175 0.00259 0.00000 -0.05704 -0.05702 -2.90877 D36 1.28554 0.00275 0.00000 -0.06623 -0.06623 1.21931 D37 -0.70598 0.00270 0.00000 -0.06289 -0.06293 -0.76891 D38 1.41490 0.00262 0.00000 -0.05493 -0.05492 1.35998 D39 -0.73099 0.00279 0.00000 -0.06411 -0.06414 -0.79512 D40 -2.72250 0.00274 0.00000 -0.06078 -0.06084 -2.78334 D41 -0.70431 -0.00093 0.00000 0.05014 0.05014 -0.65417 D42 1.99149 -0.00100 0.00000 0.04386 0.04376 2.03525 Item Value Threshold Converged? Maximum Force 0.002786 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.121098 0.001800 NO RMS Displacement 0.036330 0.001200 NO Predicted change in Energy= 3.652176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212519 -0.739593 0.240630 2 6 0 0.097448 0.309828 1.130975 3 6 0 0.933135 0.362997 2.252097 4 6 0 1.116542 -1.614643 2.856341 5 6 0 -0.171559 -2.068071 2.650331 6 6 0 -0.631681 -2.280761 1.346043 7 1 0 -0.362868 -0.818748 -0.662580 8 1 0 -0.855308 0.807200 1.198002 9 1 0 -0.906359 -1.848659 3.406335 10 1 0 -0.165134 -2.971995 0.669077 11 1 0 -1.700257 -2.215606 1.222138 12 1 0 1.185082 -1.194558 0.180663 13 1 0 0.541026 0.918264 3.088387 14 1 0 2.004109 0.401175 2.179206 15 1 0 1.829211 -1.875475 2.094409 16 1 0 1.549128 -1.474834 3.829196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381029 0.000000 3 C 2.404370 1.399326 0.000000 4 C 2.902571 2.778314 2.076008 0.000000 5 C 2.778314 2.834645 2.699821 1.381029 0.000000 6 C 2.076008 2.699821 3.202973 2.404370 1.399326 7 H 1.073836 2.168506 3.401689 3.899347 3.545813 8 H 2.109357 1.076855 2.122961 3.536044 3.293016 9 H 3.536044 3.293016 3.099585 2.109357 1.076855 10 H 2.304302 3.324555 3.851535 2.875626 2.177725 11 H 2.607812 3.101269 3.826848 3.311515 2.097240 12 H 1.075393 2.085479 2.603900 2.709321 2.950044 13 H 3.311515 2.097240 1.077706 2.607812 3.101269 14 H 2.875626 2.177725 1.074130 2.304302 3.324555 15 H 2.709321 2.950044 2.416315 1.075393 2.085479 16 H 3.899347 3.545813 2.498862 1.073836 2.168506 6 7 8 9 10 6 C 0.000000 7 H 2.498862 0.000000 8 H 3.099585 2.519519 0.000000 9 H 2.122961 4.232277 3.454407 0.000000 10 H 1.074130 2.539465 3.877940 3.050227 0.000000 11 H 1.077706 2.700367 3.138770 2.352794 1.798500 12 H 2.416315 1.802344 3.034009 3.899607 2.284932 13 H 3.826848 4.231311 2.352794 3.138770 4.635282 14 H 3.851535 3.894424 3.050227 3.877940 4.285368 15 H 2.603900 3.677346 3.899607 3.034009 2.685394 16 H 3.401689 4.925670 4.232277 2.519519 3.894424 11 12 13 14 15 11 H 0.000000 12 H 3.233016 0.000000 13 H 4.281049 3.651532 0.000000 14 H 4.635282 2.685394 1.798500 0.000000 15 H 3.651532 2.130956 3.233016 2.284932 0.000000 16 H 4.231311 3.677346 2.700367 2.539465 1.802344 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.156844 0.876322 0.468891 2 6 0 0.192242 1.404224 -0.366635 3 6 0 -1.156844 1.107461 -0.143003 4 6 0 -1.156844 -0.876322 0.468891 5 6 0 -0.192242 -1.404224 -0.366635 6 6 0 1.156844 -1.107461 -0.143003 7 1 0 2.203787 1.099490 0.383860 8 1 0 0.484774 1.657777 -1.371499 9 1 0 -0.484774 -1.657777 -1.371499 10 1 0 1.663017 -1.351099 0.772522 11 1 0 1.789685 -1.174254 -1.012775 12 1 0 0.835945 0.660636 1.472371 13 1 0 -1.789685 1.174254 -1.012775 14 1 0 -1.663017 1.351099 0.772522 15 1 0 -0.835945 -0.660636 1.472371 16 1 0 -2.203787 -1.099490 0.383860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6156748 3.8496753 2.5353647 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 231.2075612636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.581624860 A.U. after 10 cycles Convg = 0.7906D-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 0.001286645 0.003406323 -0.002169306 2 6 0.001552121 -0.000775551 0.003883132 3 6 -0.003283615 0.002821107 -0.000941546 4 6 -0.000020588 -0.003944077 0.001551842 5 6 -0.001569456 0.000782914 -0.003874678 6 6 -0.002389045 -0.000411661 0.003708137 7 1 -0.003567350 0.002913807 0.002045330 8 1 0.000012342 -0.001327351 -0.000230590 9 1 0.000958689 0.000914908 -0.000242987 10 1 0.004737231 0.001076700 0.002197112 11 1 0.000126639 -0.003957689 -0.003536525 12 1 -0.001379394 -0.001713853 -0.004432409 13 1 0.004854708 0.001841877 0.001107093 14 1 -0.000212891 -0.002998400 -0.004403660 15 1 0.003509137 0.000809251 0.003393721 16 1 -0.004615171 0.000561694 0.001945335 ------------------------------------------------------------------- Cartesian Forces: Max 0.004854708 RMS 0.002614035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003142229 RMS 0.001575123 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 21 22 23 Eigenvalues --- 0.00582 0.01283 0.01683 0.02044 0.02871 Eigenvalues --- 0.03925 0.04224 0.05257 0.05365 0.05889 Eigenvalues --- 0.06384 0.06469 0.06627 0.06837 0.07343 Eigenvalues --- 0.07696 0.07977 0.08064 0.08238 0.08825 Eigenvalues --- 0.09811 0.10072 0.14385 0.14429 0.15458 Eigenvalues --- 0.17121 0.19842 0.31998 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34498 0.34597 0.37780 0.39234 0.41491 Eigenvalues --- 0.41909 0.565751000.000001000.000001000.00000 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 -0.00190 -0.00025 0.00278 -0.01226 0.00017 R6 R7 R8 R9 R10 1 0.02081 -0.00336 -0.00023 -0.00190 0.00278 R11 R12 R13 R14 R15 1 -0.00025 -0.01226 0.00017 -0.00023 -0.00336 R16 A1 A2 A3 A4 1 0.02081 -0.01466 0.00784 0.01000 0.00067 A5 A6 A7 A8 A9 1 0.00339 0.00647 0.00217 0.03124 -0.03296 A10 A11 A12 A13 A14 1 -0.02996 0.00784 0.00940 0.01877 -0.00696 A15 A16 A17 A18 A19 1 -0.01747 0.00784 -0.01466 0.01000 0.00067 A20 A21 A22 A23 A24 1 0.00339 0.00647 -0.03296 0.03124 0.00940 A25 A26 A27 A28 A29 1 0.01877 -0.01747 -0.00696 0.00217 0.00784 A30 D1 D2 D3 D4 1 -0.02996 0.00404 -0.02266 0.01425 -0.01246 D5 D6 D7 D8 D9 1 -0.16059 -0.14193 -0.16063 -0.13473 -0.11607 D10 D11 D12 D13 D14 1 -0.13476 0.17634 0.18627 0.19184 0.19868 D15 D16 D17 D18 D19 1 0.20862 0.21418 0.20811 0.21805 0.22362 D20 D21 D22 D23 D24 1 0.01834 -0.00836 0.01425 -0.01246 0.00404 D25 D26 D27 D28 D29 1 -0.02266 -0.16063 -0.14193 -0.13476 -0.11607 D30 D31 D32 D33 D34 1 0.01834 -0.00836 0.17634 0.20811 0.19868 D35 D36 D37 D38 D39 1 0.19184 0.22362 0.21418 0.18627 0.21805 D40 D41 D42 1 0.20862 -0.16059 -0.13473 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04899 -0.00190 0.01323 0.00582 2 R2 0.00411 -0.00025 0.00000 0.01283 3 R3 0.00302 0.00278 -0.00212 0.01683 4 R4 -0.06058 -0.01226 0.00000 0.02044 5 R5 0.00000 0.00017 -0.00090 0.02871 6 R6 0.58321 0.02081 0.00000 0.03925 7 R7 -0.00411 -0.00336 0.00000 0.04224 8 R8 -0.00302 -0.00023 0.00032 0.05257 9 R9 -0.04899 -0.00190 0.00000 0.05365 10 R10 -0.00302 0.00278 0.00128 0.05889 11 R11 -0.00411 -0.00025 -0.00032 0.06384 12 R12 0.06058 -0.01226 0.00000 0.06469 13 R13 0.00000 0.00017 0.00000 0.06627 14 R14 0.00302 -0.00023 0.00004 0.06837 15 R15 0.00411 -0.00336 -0.00048 0.07343 16 R16 -0.58321 0.02081 0.00000 0.07696 17 A1 -0.05388 -0.01466 0.00000 0.07977 18 A2 -0.00352 0.00784 -0.00048 0.08064 19 A3 -0.02211 0.01000 0.00083 0.08238 20 A4 0.03335 0.00067 0.00000 0.08825 21 A5 -0.02112 0.00339 0.00000 0.09811 22 A6 -0.01268 0.00647 0.00082 0.10072 23 A7 -0.10238 0.00217 0.00018 0.14385 24 A8 0.04042 0.03124 0.00000 0.14429 25 A9 0.02583 -0.03296 0.00004 0.15458 26 A10 -0.04730 -0.02996 0.00000 0.17121 27 A11 -0.00174 0.00784 -0.00083 0.19842 28 A12 0.02257 0.00940 0.00191 0.31998 29 A13 -0.10715 0.01877 -0.00005 0.34436 30 A14 0.00404 -0.00696 0.00000 0.34436 31 A15 -0.04826 -0.01747 0.00000 0.34436 32 A16 0.00352 0.00784 -0.00016 0.34438 33 A17 0.05388 -0.01466 0.00000 0.34441 34 A18 0.02211 0.01000 0.00000 0.34441 35 A19 -0.03335 0.00067 -0.00041 0.34442 36 A20 0.02112 0.00339 -0.00023 0.34498 37 A21 0.01268 0.00647 0.00000 0.34597 38 A22 -0.02583 -0.03296 0.00000 0.37780 39 A23 -0.04042 0.03124 0.00136 0.39234 40 A24 -0.02257 0.00940 0.00135 0.41491 41 A25 0.10715 0.01877 0.00000 0.41909 42 A26 0.04826 -0.01747 0.00509 0.56575 43 A27 -0.00404 -0.00696 0.000001000.00000 44 A28 0.10238 0.00217 0.000001000.00000 45 A29 0.00174 0.00784 0.000001000.00000 46 A30 0.04730 -0.02996 0.000001000.00000 47 D1 0.15998 0.00404 0.000001000.00000 48 D2 0.16462 -0.02266 0.000001000.00000 49 D3 -0.01164 0.01425 0.000001000.00000 50 D4 -0.00700 -0.01246 0.000001000.00000 51 D5 0.06252 -0.16059 0.000001000.00000 52 D6 0.16660 -0.14193 0.000001000.00000 53 D7 -0.00076 -0.16063 0.000001000.00000 54 D8 0.05571 -0.13473 0.000001000.00000 55 D9 0.15979 -0.11607 0.000001000.00000 56 D10 -0.00757 -0.13476 0.000001000.00000 57 D11 0.02871 0.17634 0.000001000.00000 58 D12 0.01281 0.18627 0.000001000.00000 59 D13 0.02801 0.19184 0.000001000.00000 60 D14 -0.00289 0.19868 0.000001000.00000 61 D15 -0.01879 0.20862 0.000001000.00000 62 D16 -0.00359 0.21418 0.000001000.00000 63 D17 0.01555 0.20811 0.000001000.00000 64 D18 -0.00035 0.21805 0.000001000.00000 65 D19 0.01485 0.22362 0.000001000.00000 66 D20 -0.03893 0.01834 0.000001000.00000 67 D21 -0.04357 -0.00836 0.000001000.00000 68 D22 0.01164 0.01425 0.000001000.00000 69 D23 0.00700 -0.01246 0.000001000.00000 70 D24 -0.15998 0.00404 0.000001000.00000 71 D25 -0.16462 -0.02266 0.000001000.00000 72 D26 0.00076 -0.16063 0.000001000.00000 73 D27 -0.16660 -0.14193 0.000001000.00000 74 D28 0.00757 -0.13476 0.000001000.00000 75 D29 -0.15979 -0.11607 0.000001000.00000 76 D30 0.03893 0.01834 0.000001000.00000 77 D31 0.04357 -0.00836 0.000001000.00000 78 D32 -0.02871 0.17634 0.000001000.00000 79 D33 -0.01555 0.20811 0.000001000.00000 80 D34 0.00289 0.19868 0.000001000.00000 81 D35 -0.02801 0.19184 0.000001000.00000 82 D36 -0.01485 0.22362 0.000001000.00000 83 D37 0.00359 0.21418 0.000001000.00000 84 D38 -0.01281 0.18627 0.000001000.00000 85 D39 0.00035 0.21805 0.000001000.00000 86 D40 0.01879 0.20862 0.000001000.00000 87 D41 -0.06252 -0.16059 0.000001000.00000 88 D42 -0.05571 -0.13473 0.000001000.00000 RFO step: Lambda0=1.645785463D-02 Lambda=-4.11702830D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.240 Iteration 1 RMS(Cart)= 0.03592461 RMS(Int)= 0.00059030 Iteration 2 RMS(Cart)= 0.00071167 RMS(Int)= 0.00015535 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60977 -0.00053 0.00000 0.00091 0.00098 2.61074 R2 2.02926 -0.00002 0.00000 0.00015 0.00015 2.02940 R3 2.03220 -0.00028 0.00000 -0.00097 -0.00097 2.03123 R4 2.64434 -0.00042 0.00000 0.00415 0.00414 2.64848 R5 2.03496 -0.00064 0.00000 -0.00001 -0.00001 2.03495 R6 3.92309 0.00258 0.00000 -0.01103 -0.01106 3.91202 R7 2.03657 0.00004 0.00000 0.00115 0.00115 2.03772 R8 2.02981 -0.00002 0.00000 0.00012 0.00012 2.02993 R9 2.60977 -0.00053 0.00000 0.00091 0.00098 2.61074 R10 2.03220 -0.00028 0.00000 -0.00097 -0.00097 2.03123 R11 2.02926 -0.00002 0.00000 0.00015 0.00015 2.02940 R12 2.64434 -0.00042 0.00000 0.00415 0.00414 2.64848 R13 2.03496 -0.00064 0.00000 -0.00001 -0.00001 2.03495 R14 2.02981 -0.00002 0.00000 0.00012 0.00012 2.02993 R15 2.03657 0.00004 0.00000 0.00115 0.00115 2.03772 R16 3.92309 0.00258 0.00000 -0.01103 -0.01106 3.91202 A1 2.15751 -0.00042 0.00000 0.00308 0.00314 2.16065 A2 2.01838 0.00035 0.00000 -0.00200 -0.00198 2.01640 A3 1.98942 0.00000 0.00000 -0.00403 -0.00406 1.98535 A4 2.08936 0.00191 0.00000 0.00088 0.00055 2.08991 A5 2.05423 -0.00090 0.00000 -0.00143 -0.00125 2.05298 A6 2.04988 -0.00092 0.00000 -0.00240 -0.00233 2.04755 A7 1.82323 0.00019 0.00000 0.00223 0.00161 1.82484 A8 2.00866 0.00014 0.00000 -0.01108 -0.01094 1.99771 A9 2.14413 -0.00019 0.00000 0.01037 0.01040 2.15453 A10 1.87245 -0.00025 0.00000 0.00855 0.00875 1.88120 A11 1.53631 -0.00008 0.00000 -0.00119 -0.00094 1.53537 A12 1.97917 0.00011 0.00000 -0.00364 -0.00370 1.97547 A13 1.75885 0.00007 0.00000 -0.00325 -0.00357 1.75528 A14 1.65427 -0.00053 0.00000 0.00270 0.00265 1.65693 A15 1.74696 0.00058 0.00000 0.00611 0.00638 1.75334 A16 2.01838 0.00035 0.00000 -0.00200 -0.00198 2.01640 A17 2.15751 -0.00042 0.00000 0.00308 0.00314 2.16065 A18 1.98942 0.00000 0.00000 -0.00403 -0.00406 1.98535 A19 2.08936 0.00191 0.00000 0.00088 0.00055 2.08991 A20 2.05423 -0.00090 0.00000 -0.00143 -0.00125 2.05298 A21 2.04988 -0.00092 0.00000 -0.00240 -0.00233 2.04755 A22 2.14413 -0.00019 0.00000 0.01037 0.01040 2.15453 A23 2.00866 0.00014 0.00000 -0.01108 -0.01094 1.99771 A24 1.97917 0.00011 0.00000 -0.00364 -0.00370 1.97547 A25 1.75885 0.00007 0.00000 -0.00325 -0.00357 1.75528 A26 1.74696 0.00058 0.00000 0.00611 0.00638 1.75334 A27 1.65427 -0.00053 0.00000 0.00270 0.00265 1.65693 A28 1.82323 0.00019 0.00000 0.00223 0.00161 1.82484 A29 1.53631 -0.00008 0.00000 -0.00119 -0.00094 1.53537 A30 1.87245 -0.00025 0.00000 0.00855 0.00875 1.88120 D1 -3.08907 -0.00068 0.00000 -0.00492 -0.00510 -3.09417 D2 0.50580 -0.00065 0.00000 0.00271 0.00266 0.50846 D3 -0.48177 -0.00082 0.00000 -0.01241 -0.01250 -0.49427 D4 3.11310 -0.00079 0.00000 -0.00478 -0.00474 3.10836 D5 -0.65417 -0.00132 0.00000 0.05126 0.05126 -0.60291 D6 -2.70245 -0.00121 0.00000 0.04521 0.04533 -2.65712 D7 1.04111 -0.00134 0.00000 0.05484 0.05478 1.09589 D8 2.03525 -0.00135 0.00000 0.04390 0.04380 2.07905 D9 -0.01303 -0.00124 0.00000 0.03785 0.03787 0.02485 D10 -2.55266 -0.00137 0.00000 0.04748 0.04732 -2.50534 D11 -0.68658 0.00271 0.00000 -0.05011 -0.05004 -0.73662 D12 1.35998 0.00294 0.00000 -0.05211 -0.05210 1.30788 D13 -2.90877 0.00292 0.00000 -0.05454 -0.05451 -2.96328 D14 1.45328 0.00284 0.00000 -0.05748 -0.05748 1.39580 D15 -2.78334 0.00308 0.00000 -0.05949 -0.05955 -2.84289 D16 -0.76891 0.00306 0.00000 -0.06192 -0.06195 -0.83087 D17 -2.84168 0.00291 0.00000 -0.06084 -0.06081 -2.90249 D18 -0.79512 0.00314 0.00000 -0.06285 -0.06287 -0.85799 D19 1.21931 0.00312 0.00000 -0.06528 -0.06528 1.15403 D20 1.27562 -0.00129 0.00000 -0.01160 -0.01189 1.26373 D21 -1.41270 -0.00126 0.00000 -0.00397 -0.00414 -1.41683 D22 -0.48177 -0.00082 0.00000 -0.01241 -0.01250 -0.49427 D23 3.11310 -0.00079 0.00000 -0.00478 -0.00474 3.10836 D24 -3.08907 -0.00068 0.00000 -0.00492 -0.00510 -3.09417 D25 0.50580 -0.00065 0.00000 0.00271 0.00266 0.50846 D26 1.04111 -0.00134 0.00000 0.05484 0.05478 1.09589 D27 -2.70245 -0.00121 0.00000 0.04521 0.04533 -2.65712 D28 -2.55266 -0.00137 0.00000 0.04748 0.04732 -2.50534 D29 -0.01303 -0.00124 0.00000 0.03785 0.03787 0.02485 D30 1.27562 -0.00129 0.00000 -0.01160 -0.01189 1.26373 D31 -1.41270 -0.00126 0.00000 -0.00397 -0.00414 -1.41683 D32 -0.68658 0.00271 0.00000 -0.05011 -0.05004 -0.73662 D33 -2.84168 0.00291 0.00000 -0.06084 -0.06081 -2.90249 D34 1.45328 0.00284 0.00000 -0.05748 -0.05748 1.39580 D35 -2.90877 0.00292 0.00000 -0.05454 -0.05451 -2.96328 D36 1.21931 0.00312 0.00000 -0.06528 -0.06528 1.15403 D37 -0.76891 0.00306 0.00000 -0.06192 -0.06195 -0.83087 D38 1.35998 0.00294 0.00000 -0.05211 -0.05210 1.30788 D39 -0.79512 0.00314 0.00000 -0.06285 -0.06287 -0.85799 D40 -2.78334 0.00308 0.00000 -0.05949 -0.05955 -2.84289 D41 -0.65417 -0.00132 0.00000 0.05126 0.05126 -0.60291 D42 2.03525 -0.00135 0.00000 0.04390 0.04380 2.07905 Item Value Threshold Converged? Maximum Force 0.003142 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.122215 0.001800 NO RMS Displacement 0.035947 0.001200 NO Predicted change in Energy= 4.120430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230796 -0.754553 0.242103 2 6 0 0.107421 0.307874 1.116572 3 6 0 0.912422 0.362278 2.262547 4 6 0 1.131986 -1.614006 2.838422 5 6 0 -0.156392 -2.076795 2.652473 6 6 0 -0.646933 -2.264765 1.353134 7 1 0 -0.321621 -0.840798 -0.674787 8 1 0 -0.841396 0.815714 1.154615 9 1 0 -0.875913 -1.876014 3.428088 10 1 0 -0.227368 -2.967950 0.657873 11 1 0 -1.716414 -2.162786 1.260537 12 1 0 1.200774 -1.216466 0.208238 13 1 0 0.476353 0.899777 3.089409 14 1 0 1.983864 0.432162 2.230634 15 1 0 1.829804 -1.860484 2.058892 16 1 0 1.587649 -1.486665 3.802499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381546 0.000000 3 C 2.407098 1.401515 0.000000 4 C 2.879527 2.776350 2.070154 0.000000 5 C 2.776350 2.848725 2.691372 1.381546 0.000000 6 C 2.070154 2.691372 3.187472 2.407098 1.401515 7 H 1.073913 2.170828 3.405611 3.879879 3.553259 8 H 2.109031 1.076848 2.123439 3.554290 3.328576 9 H 3.554290 3.328576 3.092988 2.109031 1.076848 10 H 2.298240 3.324682 3.868400 2.904444 2.185777 11 H 2.609972 3.074290 3.780311 3.302160 2.092498 12 H 1.074880 2.084251 2.606868 2.660946 2.925123 13 H 3.302160 2.092498 1.078315 2.609972 3.074290 14 H 2.904444 2.185777 1.074193 2.298240 3.324682 15 H 2.660946 2.925123 2.413242 1.074880 2.084251 16 H 3.879879 3.553259 2.499195 1.073913 2.170828 6 7 8 9 10 6 C 0.000000 7 H 2.499195 0.000000 8 H 3.092988 2.522085 0.000000 9 H 2.123439 4.267610 3.523531 0.000000 10 H 1.074193 2.511901 3.865216 3.047462 0.000000 11 H 1.078315 2.727376 3.106177 2.342426 1.796872 12 H 2.413242 1.799596 3.032464 3.887809 2.304225 13 H 3.780311 4.223215 2.342426 3.106177 4.622435 14 H 3.868400 3.921373 3.047462 3.865216 4.350159 15 H 2.606868 3.625106 3.887809 3.032464 2.724204 16 H 3.405611 4.910046 4.267610 2.522085 3.921373 11 12 13 14 15 11 H 0.000000 12 H 3.242350 0.000000 13 H 4.187158 3.647522 0.000000 14 H 4.622435 2.724204 1.796872 0.000000 15 H 3.647522 2.057998 3.242350 2.304225 0.000000 16 H 4.223215 3.625106 2.727376 2.511901 1.799596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152244 0.863280 0.486007 2 6 0 0.201917 1.409978 -0.354629 3 6 0 -1.152244 1.101057 -0.167382 4 6 0 -1.152244 -0.863280 0.486007 5 6 0 -0.201917 -1.409978 -0.354629 6 6 0 1.152244 -1.101057 -0.167382 7 1 0 2.200824 1.087894 0.428394 8 1 0 0.513168 1.685371 -1.348049 9 1 0 -0.513168 -1.685371 -1.348049 10 1 0 1.700437 -1.356276 0.720446 11 1 0 1.749472 -1.149965 -1.063869 12 1 0 0.813290 0.630395 1.479104 13 1 0 -1.749472 1.149965 -1.063869 14 1 0 -1.700437 1.356276 0.720446 15 1 0 -0.813290 -0.630395 1.479104 16 1 0 -2.200824 -1.087894 0.428394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184724 3.8537260 2.5484154 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 231.3498493855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.577498629 A.U. after 10 cycles Convg = 0.7435D-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 0.001900619 0.003578003 -0.002287092 2 6 0.001088356 -0.000794323 0.004408326 3 6 -0.003437927 0.002988321 -0.000997374 4 6 0.000209423 -0.004474237 0.001258012 5 6 -0.002109637 0.001228109 -0.003910241 6 6 -0.002514100 -0.000460216 0.003900213 7 1 -0.003986472 0.003309762 0.002125007 8 1 -0.000335444 -0.001806454 0.000037278 9 1 0.000918777 0.001558685 -0.000321773 10 1 0.005542168 0.001070915 0.002301748 11 1 -0.000118106 -0.004456622 -0.004057291 12 1 -0.001464081 -0.002077067 -0.004771812 13 1 0.005411320 0.002208345 0.001475758 14 1 0.000048772 -0.003445650 -0.005028483 15 1 0.003925378 0.001031639 0.003571423 16 1 -0.005079045 0.000540789 0.002296300 ------------------------------------------------------------------- Cartesian Forces: Max 0.005542168 RMS 0.002901889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003513310 RMS 0.001723358 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 Eigenvalues --- 0.00614 0.01265 0.01675 0.02049 0.02876 Eigenvalues --- 0.03922 0.04245 0.05272 0.05348 0.05863 Eigenvalues --- 0.06357 0.06455 0.06637 0.06883 0.07384 Eigenvalues --- 0.07676 0.07948 0.08037 0.08228 0.08842 Eigenvalues --- 0.09806 0.10085 0.14334 0.14387 0.15441 Eigenvalues --- 0.17302 0.19956 0.31931 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34498 0.34597 0.37709 0.39139 0.41567 Eigenvalues --- 0.41854 0.564151000.000001000.000001000.00000 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 -0.00294 -0.00035 0.00341 -0.01331 0.00003 R6 R7 R8 R9 R10 1 0.02587 -0.00385 -0.00029 -0.00294 0.00341 R11 R12 R13 R14 R15 1 -0.00035 -0.01331 0.00003 -0.00029 -0.00385 R16 A1 A2 A3 A4 1 0.02587 -0.01200 0.00584 0.01174 -0.00050 A5 A6 A7 A8 A9 1 0.00496 0.00824 0.00113 0.03408 -0.03543 A10 A11 A12 A13 A14 1 -0.02726 0.00207 0.01112 0.01840 -0.00866 A15 A16 A17 A18 A19 1 -0.02019 0.00584 -0.01200 0.01174 -0.00050 A20 A21 A22 A23 A24 1 0.00496 0.00824 -0.03543 0.03408 0.01112 A25 A26 A27 A28 A29 1 0.01840 -0.02019 -0.00866 0.00113 0.00207 A30 D1 D2 D3 D4 1 -0.02726 0.01420 -0.01763 0.02974 -0.00209 D5 D6 D7 D8 D9 1 -0.16536 -0.15095 -0.17427 -0.13447 -0.12006 D10 D11 D12 D13 D14 1 -0.14338 0.17104 0.17843 0.18475 0.19756 D15 D16 D17 D18 D19 1 0.20495 0.21127 0.20720 0.21459 0.22091 D20 D21 D22 D23 D24 1 0.03107 -0.00075 0.02974 -0.00209 0.01420 D25 D26 D27 D28 D29 1 -0.01763 -0.17427 -0.15095 -0.14338 -0.12006 D30 D31 D32 D33 D34 1 0.03107 -0.00075 0.17104 0.20720 0.19756 D35 D36 D37 D38 D39 1 0.18475 0.22091 0.21127 0.17843 0.21459 D40 D41 D42 1 0.20495 -0.16536 -0.13447 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04821 -0.00294 0.01487 0.00614 2 R2 0.00412 -0.00035 0.00000 0.01265 3 R3 0.00302 0.00341 -0.00237 0.01675 4 R4 -0.06201 -0.01331 0.00000 0.02049 5 R5 0.00000 0.00003 -0.00109 0.02876 6 R6 0.58354 0.02587 0.00000 0.03922 7 R7 -0.00412 -0.00385 0.00000 0.04245 8 R8 -0.00302 -0.00029 0.00034 0.05272 9 R9 -0.04821 -0.00294 0.00000 0.05348 10 R10 -0.00302 0.00341 0.00159 0.05863 11 R11 -0.00412 -0.00035 -0.00037 0.06357 12 R12 0.06201 -0.01331 0.00000 0.06455 13 R13 0.00000 0.00003 0.00000 0.06637 14 R14 0.00302 -0.00029 0.00012 0.06883 15 R15 0.00412 -0.00385 -0.00046 0.07384 16 R16 -0.58354 0.02587 0.00000 0.07676 17 A1 -0.05539 -0.01200 0.00000 0.07948 18 A2 -0.00268 0.00584 -0.00049 0.08037 19 A3 -0.02239 0.01174 0.00091 0.08228 20 A4 0.03433 -0.00050 0.00000 0.08842 21 A5 -0.02114 0.00496 0.00000 0.09806 22 A6 -0.01392 0.00824 0.00091 0.10085 23 A7 -0.10134 0.00113 0.00015 0.14334 24 A8 0.03986 0.03408 0.00000 0.14387 25 A9 0.02717 -0.03543 -0.00021 0.15441 26 A10 -0.04852 -0.02726 0.00000 0.17302 27 A11 -0.00133 0.00207 -0.00094 0.19956 28 A12 0.02283 0.01112 0.00182 0.31931 29 A13 -0.10676 0.01840 -0.00006 0.34436 30 A14 0.00524 -0.00866 0.00000 0.34436 31 A15 -0.04969 -0.02019 0.00000 0.34436 32 A16 0.00268 0.00584 -0.00016 0.34439 33 A17 0.05539 -0.01200 0.00000 0.34441 34 A18 0.02239 0.01174 0.00000 0.34441 35 A19 -0.03433 -0.00050 -0.00044 0.34442 36 A20 0.02114 0.00496 -0.00023 0.34498 37 A21 0.01392 0.00824 0.00000 0.34597 38 A22 -0.02717 -0.03543 0.00000 0.37709 39 A23 -0.03986 0.03408 0.00127 0.39139 40 A24 -0.02283 0.01112 0.00123 0.41567 41 A25 0.10676 0.01840 0.00000 0.41854 42 A26 0.04969 -0.02019 0.00457 0.56415 43 A27 -0.00524 -0.00866 0.000001000.00000 44 A28 0.10134 0.00113 0.000001000.00000 45 A29 0.00133 0.00207 0.000001000.00000 46 A30 0.04852 -0.02726 0.000001000.00000 47 D1 0.15876 0.01420 0.000001000.00000 48 D2 0.16443 -0.01763 0.000001000.00000 49 D3 -0.01279 0.02974 0.000001000.00000 50 D4 -0.00711 -0.00209 0.000001000.00000 51 D5 0.06273 -0.16536 0.000001000.00000 52 D6 0.16662 -0.15095 0.000001000.00000 53 D7 -0.00039 -0.17427 0.000001000.00000 54 D8 0.05515 -0.13447 0.000001000.00000 55 D9 0.15904 -0.12006 0.000001000.00000 56 D10 -0.00796 -0.14338 0.000001000.00000 57 D11 0.03067 0.17104 0.000001000.00000 58 D12 0.01420 0.17843 0.000001000.00000 59 D13 0.02955 0.18475 0.000001000.00000 60 D14 -0.00245 0.19756 0.000001000.00000 61 D15 -0.01892 0.20495 0.000001000.00000 62 D16 -0.00358 0.21127 0.000001000.00000 63 D17 0.01623 0.20720 0.000001000.00000 64 D18 -0.00024 0.21459 0.000001000.00000 65 D19 0.01510 0.22091 0.000001000.00000 66 D20 -0.03615 0.03107 0.000001000.00000 67 D21 -0.04182 -0.00075 0.000001000.00000 68 D22 0.01279 0.02974 0.000001000.00000 69 D23 0.00711 -0.00209 0.000001000.00000 70 D24 -0.15876 0.01420 0.000001000.00000 71 D25 -0.16443 -0.01763 0.000001000.00000 72 D26 0.00039 -0.17427 0.000001000.00000 73 D27 -0.16662 -0.15095 0.000001000.00000 74 D28 0.00796 -0.14338 0.000001000.00000 75 D29 -0.15904 -0.12006 0.000001000.00000 76 D30 0.03615 0.03107 0.000001000.00000 77 D31 0.04182 -0.00075 0.000001000.00000 78 D32 -0.03067 0.17104 0.000001000.00000 79 D33 -0.01623 0.20720 0.000001000.00000 80 D34 0.00245 0.19756 0.000001000.00000 81 D35 -0.02955 0.18475 0.000001000.00000 82 D36 -0.01510 0.22091 0.000001000.00000 83 D37 0.00358 0.21127 0.000001000.00000 84 D38 -0.01420 0.17843 0.000001000.00000 85 D39 0.00024 0.21459 0.000001000.00000 86 D40 0.01892 0.20495 0.000001000.00000 87 D41 -0.06273 -0.16536 0.000001000.00000 88 D42 -0.05515 -0.13447 0.000001000.00000 RFO step: Lambda0=1.825302763D-02 Lambda=-4.98763302D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.243 Iteration 1 RMS(Cart)= 0.03549993 RMS(Int)= 0.00061165 Iteration 2 RMS(Cart)= 0.00073070 RMS(Int)= 0.00014986 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00014986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 -0.00047 0.00000 0.00129 0.00134 2.61208 R2 2.02940 -0.00003 0.00000 0.00019 0.00019 2.02959 R3 2.03123 -0.00028 0.00000 -0.00115 -0.00115 2.03008 R4 2.64848 -0.00039 0.00000 0.00450 0.00449 2.65297 R5 2.03495 -0.00056 0.00000 0.00004 0.00004 2.03499 R6 3.91202 0.00240 0.00000 -0.01344 -0.01347 3.89855 R7 2.03772 0.00004 0.00000 0.00132 0.00132 2.03904 R8 2.02993 -0.00003 0.00000 0.00015 0.00015 2.03008 R9 2.61074 -0.00047 0.00000 0.00129 0.00134 2.61208 R10 2.03123 -0.00028 0.00000 -0.00115 -0.00115 2.03008 R11 2.02940 -0.00003 0.00000 0.00019 0.00019 2.02959 R12 2.64848 -0.00039 0.00000 0.00450 0.00449 2.65297 R13 2.03495 -0.00056 0.00000 0.00004 0.00004 2.03499 R14 2.02993 -0.00003 0.00000 0.00015 0.00015 2.03008 R15 2.03772 0.00004 0.00000 0.00132 0.00132 2.03904 R16 3.91202 0.00240 0.00000 -0.01344 -0.01347 3.89855 A1 2.16065 -0.00042 0.00000 0.00194 0.00200 2.16265 A2 2.01640 0.00036 0.00000 -0.00128 -0.00127 2.01513 A3 1.98535 0.00003 0.00000 -0.00464 -0.00469 1.98067 A4 2.08991 0.00179 0.00000 0.00133 0.00098 2.09089 A5 2.05298 -0.00085 0.00000 -0.00200 -0.00183 2.05115 A6 2.04755 -0.00082 0.00000 -0.00300 -0.00292 2.04463 A7 1.82484 0.00022 0.00000 0.00292 0.00233 1.82717 A8 1.99771 0.00024 0.00000 -0.01213 -0.01201 1.98570 A9 2.15453 -0.00027 0.00000 0.01107 0.01111 2.16564 A10 1.88120 -0.00041 0.00000 0.00753 0.00772 1.88891 A11 1.53537 -0.00003 0.00000 0.00099 0.00120 1.53657 A12 1.97547 0.00012 0.00000 -0.00432 -0.00438 1.97108 A13 1.75528 0.00005 0.00000 -0.00281 -0.00313 1.75215 A14 1.65693 -0.00044 0.00000 0.00348 0.00345 1.66037 A15 1.75334 0.00044 0.00000 0.00691 0.00717 1.76051 A16 2.01640 0.00036 0.00000 -0.00128 -0.00127 2.01513 A17 2.16065 -0.00042 0.00000 0.00194 0.00200 2.16265 A18 1.98535 0.00003 0.00000 -0.00464 -0.00469 1.98067 A19 2.08991 0.00179 0.00000 0.00133 0.00098 2.09089 A20 2.05298 -0.00085 0.00000 -0.00200 -0.00183 2.05115 A21 2.04755 -0.00082 0.00000 -0.00300 -0.00292 2.04463 A22 2.15453 -0.00027 0.00000 0.01107 0.01111 2.16564 A23 1.99771 0.00024 0.00000 -0.01213 -0.01201 1.98570 A24 1.97547 0.00012 0.00000 -0.00432 -0.00438 1.97108 A25 1.75528 0.00005 0.00000 -0.00281 -0.00313 1.75215 A26 1.75334 0.00044 0.00000 0.00691 0.00717 1.76051 A27 1.65693 -0.00044 0.00000 0.00348 0.00345 1.66037 A28 1.82484 0.00022 0.00000 0.00292 0.00233 1.82717 A29 1.53537 -0.00003 0.00000 0.00099 0.00120 1.53657 A30 1.88120 -0.00041 0.00000 0.00753 0.00772 1.88891 D1 -3.09417 -0.00062 0.00000 -0.00848 -0.00865 -3.10282 D2 0.50846 -0.00064 0.00000 0.00087 0.00083 0.50928 D3 -0.49427 -0.00066 0.00000 -0.01818 -0.01826 -0.51252 D4 3.10836 -0.00069 0.00000 -0.00883 -0.00878 3.09958 D5 -0.60291 -0.00171 0.00000 0.05278 0.05279 -0.55012 D6 -2.65712 -0.00148 0.00000 0.04816 0.04828 -2.60884 D7 1.09589 -0.00168 0.00000 0.05990 0.05985 1.15574 D8 2.07905 -0.00170 0.00000 0.04371 0.04362 2.12267 D9 0.02485 -0.00146 0.00000 0.03908 0.03911 0.06395 D10 -2.50534 -0.00167 0.00000 0.05083 0.05068 -2.45465 D11 -0.73662 0.00298 0.00000 -0.04781 -0.04772 -0.78434 D12 1.30788 0.00325 0.00000 -0.04879 -0.04877 1.25911 D13 -2.96328 0.00325 0.00000 -0.05147 -0.05142 -3.01470 D14 1.39580 0.00317 0.00000 -0.05656 -0.05656 1.33924 D15 -2.84289 0.00344 0.00000 -0.05754 -0.05760 -2.90050 D16 -0.83087 0.00344 0.00000 -0.06022 -0.06026 -0.89112 D17 -2.90249 0.00324 0.00000 -0.06002 -0.05998 -2.96247 D18 -0.85799 0.00351 0.00000 -0.06100 -0.06102 -0.91902 D19 1.15403 0.00351 0.00000 -0.06368 -0.06368 1.09035 D20 1.26373 -0.00103 0.00000 -0.01603 -0.01630 1.24743 D21 -1.41683 -0.00106 0.00000 -0.00667 -0.00682 -1.42366 D22 -0.49427 -0.00066 0.00000 -0.01818 -0.01826 -0.51252 D23 3.10836 -0.00069 0.00000 -0.00883 -0.00878 3.09958 D24 -3.09417 -0.00062 0.00000 -0.00848 -0.00865 -3.10282 D25 0.50846 -0.00064 0.00000 0.00087 0.00083 0.50928 D26 1.09589 -0.00168 0.00000 0.05990 0.05985 1.15574 D27 -2.65712 -0.00148 0.00000 0.04816 0.04828 -2.60884 D28 -2.50534 -0.00167 0.00000 0.05083 0.05068 -2.45465 D29 0.02485 -0.00146 0.00000 0.03908 0.03911 0.06395 D30 1.26373 -0.00103 0.00000 -0.01603 -0.01630 1.24743 D31 -1.41683 -0.00106 0.00000 -0.00667 -0.00682 -1.42366 D32 -0.73662 0.00298 0.00000 -0.04781 -0.04772 -0.78434 D33 -2.90249 0.00324 0.00000 -0.06002 -0.05998 -2.96247 D34 1.39580 0.00317 0.00000 -0.05656 -0.05656 1.33924 D35 -2.96328 0.00325 0.00000 -0.05147 -0.05142 -3.01470 D36 1.15403 0.00351 0.00000 -0.06368 -0.06368 1.09035 D37 -0.83087 0.00344 0.00000 -0.06022 -0.06026 -0.89112 D38 1.30788 0.00325 0.00000 -0.04879 -0.04877 1.25911 D39 -0.85799 0.00351 0.00000 -0.06100 -0.06102 -0.91902 D40 -2.84289 0.00344 0.00000 -0.05754 -0.05760 -2.90050 D41 -0.60291 -0.00171 0.00000 0.05278 0.05279 -0.55012 D42 2.07905 -0.00170 0.00000 0.04371 0.04362 2.12267 Item Value Threshold Converged? Maximum Force 0.003513 0.000450 NO RMS Force 0.001723 0.000300 NO Maximum Displacement 0.122360 0.001800 NO RMS Displacement 0.035526 0.001200 NO Predicted change in Energy= 4.594886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247194 -0.769815 0.242857 2 6 0 0.119131 0.305683 1.101653 3 6 0 0.892293 0.359716 2.272215 4 6 0 1.147335 -1.612228 2.822184 5 6 0 -0.140017 -2.086534 2.653694 6 6 0 -0.660304 -2.247974 1.359804 7 1 0 -0.284923 -0.861963 -0.685510 8 1 0 -0.824108 0.825162 1.111362 9 1 0 -0.844734 -1.906048 3.447703 10 1 0 -0.290911 -2.961947 0.647170 11 1 0 -1.728569 -2.108334 1.300013 12 1 0 1.213801 -1.238404 0.230578 13 1 0 0.411603 0.877990 3.087441 14 1 0 1.961567 0.462620 2.283203 15 1 0 1.832923 -1.845405 2.028678 16 1 0 1.622753 -1.495998 3.778204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382255 0.000000 3 C 2.410454 1.403892 0.000000 4 C 2.858818 2.774133 2.063026 0.000000 5 C 2.774133 2.863336 2.682411 1.382255 0.000000 6 C 2.063026 2.682411 3.169085 2.410454 1.403892 7 H 1.074014 2.172697 3.409762 3.862406 3.559615 8 H 2.108540 1.076871 2.123735 3.571326 3.365225 9 H 3.571326 3.365225 3.087510 2.108540 1.076871 10 H 2.293135 3.324470 3.882549 2.936151 2.194369 11 H 2.610144 3.046445 3.728990 3.291497 2.087206 12 H 1.074270 2.083574 2.612592 2.619272 2.902351 13 H 3.291497 2.087206 1.079011 2.610144 3.046445 14 H 2.936151 2.194369 1.074270 2.293135 3.324470 15 H 2.619272 2.902351 2.409700 1.074270 2.083574 16 H 3.862406 3.559615 2.499050 1.074014 2.172697 6 7 8 9 10 6 C 0.000000 7 H 2.499050 0.000000 8 H 3.087510 2.523066 0.000000 9 H 2.123735 4.299646 3.594221 0.000000 10 H 1.074270 2.487168 3.852528 3.043785 0.000000 11 H 1.079011 2.753154 3.075555 2.331236 1.794915 12 H 2.409700 1.796413 3.031033 3.877268 2.325577 13 H 3.728990 4.212808 2.331236 3.075555 4.603647 14 H 3.882549 3.951518 3.043785 3.852528 4.413380 15 H 2.612592 3.580398 3.877268 3.031033 2.768737 16 H 3.409762 4.895506 4.299646 2.523066 3.951518 11 12 13 14 15 11 H 0.000000 12 H 3.249310 0.000000 13 H 4.085752 3.644766 0.000000 14 H 4.603647 2.768737 1.794915 0.000000 15 H 3.644766 1.996228 3.249310 2.325577 0.000000 16 H 4.212808 3.580398 2.753154 2.487168 1.796413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148173 0.851416 0.501502 2 6 0 0.209433 1.416267 -0.341314 3 6 0 -1.148173 1.092004 -0.190739 4 6 0 -1.148173 -0.851416 0.501502 5 6 0 -0.209433 -1.416267 -0.341314 6 6 0 1.148173 -1.092004 -0.190739 7 1 0 2.197376 1.078440 0.467740 8 1 0 0.537405 1.714877 -1.322598 9 1 0 -0.537405 -1.714877 -1.322598 10 1 0 1.739247 -1.358124 0.665923 11 1 0 1.707353 -1.121734 -1.113072 12 1 0 0.795374 0.603002 1.485311 13 1 0 -1.707353 1.121734 -1.113072 14 1 0 -1.739247 1.358124 0.665923 15 1 0 -0.795374 -0.603002 1.485311 16 1 0 -2.197376 -1.078440 0.467740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6200103 3.8597109 2.5613513 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 231.4931427240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.572903239 A.U. after 10 cycles Convg = 0.6948D-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 0.002606302 0.003725274 -0.002385387 2 6 0.000518996 -0.000847698 0.004908673 3 6 -0.003561788 0.003180638 -0.000976533 4 6 0.000478266 -0.005035435 0.000881025 5 6 -0.002655316 0.001755093 -0.003866777 6 6 -0.002694429 -0.000523329 0.004027727 7 1 -0.004387825 0.003710672 0.002183437 8 1 -0.000748641 -0.002322890 0.000330382 9 1 0.000857041 0.002276847 -0.000383249 10 1 0.006426711 0.001027699 0.002345102 11 1 -0.000442566 -0.004965163 -0.004599911 12 1 -0.001548679 -0.002489448 -0.005025619 13 1 0.005956021 0.002623340 0.001910966 14 1 0.000407655 -0.003930576 -0.005678263 15 1 0.004312236 0.001315635 0.003677815 16 1 -0.005523985 0.000499340 0.002650612 ------------------------------------------------------------------- Cartesian Forces: Max 0.006426711 RMS 0.003206593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003910170 RMS 0.001878061 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 Eigenvalues --- 0.00634 0.01246 0.01666 0.02055 0.02882 Eigenvalues --- 0.03921 0.04272 0.05293 0.05323 0.05829 Eigenvalues --- 0.06332 0.06436 0.06656 0.06916 0.07433 Eigenvalues --- 0.07660 0.07919 0.08007 0.08224 0.08858 Eigenvalues --- 0.09800 0.10099 0.14277 0.14337 0.15430 Eigenvalues --- 0.17495 0.20077 0.31855 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34498 0.34597 0.37647 0.39048 0.41642 Eigenvalues --- 0.41794 0.562361000.000001000.000001000.00000 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 -0.00427 -0.00051 0.00377 -0.01448 -0.00001 R6 R7 R8 R9 R10 1 0.03381 -0.00444 -0.00040 -0.00427 0.00377 R11 R12 R13 R14 R15 1 -0.00051 -0.01448 -0.00001 -0.00040 -0.00444 R16 A1 A2 A3 A4 1 0.03381 -0.00862 0.00348 0.01302 -0.00212 A5 A6 A7 A8 A9 1 0.00700 0.01011 0.00067 0.03605 -0.03704 A10 A11 A12 A13 A14 1 -0.02472 -0.00438 0.01328 0.01771 -0.01038 A15 A16 A17 A18 A19 1 -0.02234 0.00348 -0.00862 0.01302 -0.00212 A20 A21 A22 A23 A24 1 0.00700 0.01011 -0.03704 0.03605 0.01328 A25 A26 A27 A28 A29 1 0.01771 -0.02234 -0.01038 0.00067 -0.00438 A30 D1 D2 D3 D4 1 -0.02472 0.02466 -0.01231 0.04500 0.00803 D5 D6 D7 D8 D9 1 -0.17085 -0.16037 -0.18909 -0.13481 -0.12433 D10 D11 D12 D13 D14 1 -0.15305 0.16553 0.16996 0.17658 0.19545 D15 D16 D17 D18 D19 1 0.19988 0.20650 0.20537 0.20981 0.21643 D20 D21 D22 D23 D24 1 0.04332 0.00635 0.04500 0.00803 0.02466 D25 D26 D27 D28 D29 1 -0.01231 -0.18909 -0.16037 -0.15305 -0.12433 D30 D31 D32 D33 D34 1 0.04332 0.00635 0.16553 0.20537 0.19545 D35 D36 D37 D38 D39 1 0.17658 0.21643 0.20650 0.16996 0.20981 D40 D41 D42 1 0.19988 -0.17085 -0.13481 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04730 -0.00427 0.01654 0.00634 2 R2 0.00412 -0.00051 0.00000 0.01246 3 R3 0.00303 0.00377 -0.00270 0.01666 4 R4 -0.06363 -0.01448 0.00000 0.02055 5 R5 0.00000 -0.00001 -0.00130 0.02882 6 R6 0.58392 0.03381 0.00000 0.03921 7 R7 -0.00412 -0.00444 0.00000 0.04272 8 R8 -0.00303 -0.00040 0.00032 0.05293 9 R9 -0.04730 -0.00427 0.00000 0.05323 10 R10 -0.00303 0.00377 0.00184 0.05829 11 R11 -0.00412 -0.00051 -0.00035 0.06332 12 R12 0.06363 -0.01448 0.00000 0.06436 13 R13 0.00000 -0.00001 0.00000 0.06656 14 R14 0.00303 -0.00040 0.00029 0.06916 15 R15 0.00412 -0.00444 -0.00043 0.07433 16 R16 -0.58392 0.03381 0.00000 0.07660 17 A1 -0.05703 -0.00862 0.00000 0.07919 18 A2 -0.00196 0.00348 -0.00048 0.08007 19 A3 -0.02276 0.01302 0.00101 0.08224 20 A4 0.03486 -0.00212 0.00000 0.08858 21 A5 -0.02087 0.00700 0.00000 0.09800 22 A6 -0.01506 0.01011 -0.00098 0.10099 23 A7 -0.10025 0.00067 0.00009 0.14277 24 A8 0.03924 0.03605 0.00000 0.14337 25 A9 0.02874 -0.03704 -0.00057 0.15430 26 A10 -0.04990 -0.02472 0.00000 0.17495 27 A11 -0.00084 -0.00438 -0.00096 0.20077 28 A12 0.02317 0.01328 0.00167 0.31855 29 A13 -0.10639 0.01771 -0.00008 0.34436 30 A14 0.00663 -0.01038 0.00000 0.34436 31 A15 -0.05135 -0.02234 0.00000 0.34436 32 A16 0.00196 0.00348 -0.00018 0.34439 33 A17 0.05703 -0.00862 0.00000 0.34441 34 A18 0.02276 0.01302 0.00000 0.34441 35 A19 -0.03486 -0.00212 -0.00043 0.34442 36 A20 0.02087 0.00700 -0.00021 0.34498 37 A21 0.01506 0.01011 0.00000 0.34597 38 A22 -0.02874 -0.03704 0.00000 0.37647 39 A23 -0.03924 0.03605 0.00117 0.39048 40 A24 -0.02317 0.01328 0.00110 0.41642 41 A25 0.10639 0.01771 0.00000 0.41794 42 A26 0.05135 -0.02234 0.00387 0.56236 43 A27 -0.00663 -0.01038 0.000001000.00000 44 A28 0.10025 0.00067 0.000001000.00000 45 A29 0.00084 -0.00438 0.000001000.00000 46 A30 0.04990 -0.02472 0.000001000.00000 47 D1 0.15734 0.02466 0.000001000.00000 48 D2 0.16418 -0.01231 0.000001000.00000 49 D3 -0.01407 0.04500 0.000001000.00000 50 D4 -0.00723 0.00803 0.000001000.00000 51 D5 0.06288 -0.17085 0.000001000.00000 52 D6 0.16661 -0.16037 0.000001000.00000 53 D7 0.00004 -0.18909 0.000001000.00000 54 D8 0.05447 -0.13481 0.000001000.00000 55 D9 0.15820 -0.12433 0.000001000.00000 56 D10 -0.00837 -0.15305 0.000001000.00000 57 D11 0.03256 0.16553 0.000001000.00000 58 D12 0.01555 0.16996 0.000001000.00000 59 D13 0.03109 0.17658 0.000001000.00000 60 D14 -0.00202 0.19545 0.000001000.00000 61 D15 -0.01903 0.19988 0.000001000.00000 62 D16 -0.00349 0.20650 0.000001000.00000 63 D17 0.01691 0.20537 0.000001000.00000 64 D18 -0.00010 0.20981 0.000001000.00000 65 D19 0.01544 0.21643 0.000001000.00000 66 D20 -0.03311 0.04332 0.000001000.00000 67 D21 -0.03996 0.00635 0.000001000.00000 68 D22 0.01407 0.04500 0.000001000.00000 69 D23 0.00723 0.00803 0.000001000.00000 70 D24 -0.15734 0.02466 0.000001000.00000 71 D25 -0.16418 -0.01231 0.000001000.00000 72 D26 -0.00004 -0.18909 0.000001000.00000 73 D27 -0.16661 -0.16037 0.000001000.00000 74 D28 0.00837 -0.15305 0.000001000.00000 75 D29 -0.15820 -0.12433 0.000001000.00000 76 D30 0.03311 0.04332 0.000001000.00000 77 D31 0.03996 0.00635 0.000001000.00000 78 D32 -0.03256 0.16553 0.000001000.00000 79 D33 -0.01691 0.20537 0.000001000.00000 80 D34 0.00202 0.19545 0.000001000.00000 81 D35 -0.03109 0.17658 0.000001000.00000 82 D36 -0.01544 0.21643 0.000001000.00000 83 D37 0.00349 0.20650 0.000001000.00000 84 D38 -0.01555 0.16996 0.000001000.00000 85 D39 0.00010 0.20981 0.000001000.00000 86 D40 0.01903 0.19988 0.000001000.00000 87 D41 -0.06288 -0.17085 0.000001000.00000 88 D42 -0.05447 -0.13481 0.000001000.00000 RFO step: Lambda0=2.000894235D-02 Lambda=-6.18680983D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.246 Iteration 1 RMS(Cart)= 0.03514143 RMS(Int)= 0.00063731 Iteration 2 RMS(Cart)= 0.00075570 RMS(Int)= 0.00014680 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61208 -0.00039 0.00000 0.00178 0.00181 2.61390 R2 2.02959 -0.00003 0.00000 0.00026 0.00026 2.02985 R3 2.03008 -0.00025 0.00000 -0.00123 -0.00123 2.02885 R4 2.65297 -0.00032 0.00000 0.00489 0.00488 2.65786 R5 2.03499 -0.00046 0.00000 0.00006 0.00006 2.03505 R6 3.89855 0.00213 0.00000 -0.01714 -0.01716 3.88140 R7 2.03904 0.00005 0.00000 0.00152 0.00152 2.04055 R8 2.03008 -0.00003 0.00000 0.00019 0.00019 2.03027 R9 2.61208 -0.00039 0.00000 0.00178 0.00181 2.61390 R10 2.03008 -0.00025 0.00000 -0.00123 -0.00123 2.02885 R11 2.02959 -0.00003 0.00000 0.00026 0.00026 2.02985 R12 2.65297 -0.00032 0.00000 0.00489 0.00488 2.65786 R13 2.03499 -0.00046 0.00000 0.00006 0.00006 2.03505 R14 2.03008 -0.00003 0.00000 0.00019 0.00019 2.03027 R15 2.03904 0.00005 0.00000 0.00152 0.00152 2.04055 R16 3.89855 0.00213 0.00000 -0.01714 -0.01716 3.88140 A1 2.16265 -0.00041 0.00000 0.00047 0.00055 2.16320 A2 2.01513 0.00036 0.00000 -0.00042 -0.00042 2.01470 A3 1.98067 0.00007 0.00000 -0.00507 -0.00513 1.97554 A4 2.09089 0.00164 0.00000 0.00197 0.00160 2.09249 A5 2.05115 -0.00080 0.00000 -0.00272 -0.00255 2.04860 A6 2.04463 -0.00070 0.00000 -0.00362 -0.00353 2.04110 A7 1.82717 0.00021 0.00000 0.00342 0.00285 1.83002 A8 1.98570 0.00037 0.00000 -0.01282 -0.01272 1.97298 A9 2.16564 -0.00037 0.00000 0.01136 0.01141 2.17705 A10 1.88891 -0.00056 0.00000 0.00663 0.00682 1.89573 A11 1.53657 0.00001 0.00000 0.00342 0.00360 1.54017 A12 1.97108 0.00013 0.00000 -0.00519 -0.00525 1.96583 A13 1.75215 0.00006 0.00000 -0.00218 -0.00251 1.74964 A14 1.66037 -0.00035 0.00000 0.00422 0.00421 1.66458 A15 1.76051 0.00024 0.00000 0.00753 0.00778 1.76828 A16 2.01513 0.00036 0.00000 -0.00042 -0.00042 2.01470 A17 2.16265 -0.00041 0.00000 0.00047 0.00055 2.16320 A18 1.98067 0.00007 0.00000 -0.00507 -0.00513 1.97554 A19 2.09089 0.00164 0.00000 0.00197 0.00160 2.09249 A20 2.05115 -0.00080 0.00000 -0.00272 -0.00255 2.04860 A21 2.04463 -0.00070 0.00000 -0.00362 -0.00353 2.04110 A22 2.16564 -0.00037 0.00000 0.01136 0.01141 2.17705 A23 1.98570 0.00037 0.00000 -0.01282 -0.01272 1.97298 A24 1.97108 0.00013 0.00000 -0.00519 -0.00525 1.96583 A25 1.75215 0.00006 0.00000 -0.00218 -0.00251 1.74964 A26 1.76051 0.00024 0.00000 0.00753 0.00778 1.76828 A27 1.66037 -0.00035 0.00000 0.00422 0.00421 1.66458 A28 1.82717 0.00021 0.00000 0.00342 0.00285 1.83002 A29 1.53657 0.00001 0.00000 0.00342 0.00360 1.54017 A30 1.88891 -0.00056 0.00000 0.00663 0.00682 1.89573 D1 -3.10282 -0.00052 0.00000 -0.01217 -0.01233 -3.11515 D2 0.50928 -0.00063 0.00000 -0.00119 -0.00123 0.50806 D3 -0.51252 -0.00042 0.00000 -0.02393 -0.02399 -0.53651 D4 3.09958 -0.00053 0.00000 -0.01295 -0.01289 3.08669 D5 -0.55012 -0.00212 0.00000 0.05459 0.05461 -0.49551 D6 -2.60884 -0.00177 0.00000 0.05116 0.05128 -2.55756 D7 1.15574 -0.00208 0.00000 0.06541 0.06538 1.22112 D8 2.12267 -0.00204 0.00000 0.04388 0.04381 2.16648 D9 0.06395 -0.00169 0.00000 0.04045 0.04048 0.10443 D10 -2.45465 -0.00200 0.00000 0.05470 0.05458 -2.40008 D11 -0.78434 0.00323 0.00000 -0.04531 -0.04519 -0.82953 D12 1.25911 0.00353 0.00000 -0.04510 -0.04507 1.21404 D13 -3.01470 0.00356 0.00000 -0.04786 -0.04779 -3.06249 D14 1.33924 0.00350 0.00000 -0.05505 -0.05503 1.28421 D15 -2.90050 0.00380 0.00000 -0.05484 -0.05490 -2.95540 D16 -0.89112 0.00383 0.00000 -0.05759 -0.05763 -0.94875 D17 -2.96247 0.00358 0.00000 -0.05866 -0.05860 -3.02107 D18 -0.91902 0.00388 0.00000 -0.05845 -0.05847 -0.97749 D19 1.09035 0.00391 0.00000 -0.06121 -0.06120 1.02915 D20 1.24743 -0.00069 0.00000 -0.02035 -0.02060 1.22682 D21 -1.42366 -0.00080 0.00000 -0.00937 -0.00950 -1.43316 D22 -0.51252 -0.00042 0.00000 -0.02393 -0.02399 -0.53651 D23 3.09958 -0.00053 0.00000 -0.01295 -0.01289 3.08669 D24 -3.10282 -0.00052 0.00000 -0.01217 -0.01233 -3.11515 D25 0.50928 -0.00063 0.00000 -0.00119 -0.00123 0.50806 D26 1.15574 -0.00208 0.00000 0.06541 0.06538 1.22112 D27 -2.60884 -0.00177 0.00000 0.05116 0.05128 -2.55756 D28 -2.45465 -0.00200 0.00000 0.05470 0.05458 -2.40008 D29 0.06395 -0.00169 0.00000 0.04045 0.04048 0.10443 D30 1.24743 -0.00069 0.00000 -0.02035 -0.02060 1.22682 D31 -1.42366 -0.00080 0.00000 -0.00937 -0.00950 -1.43316 D32 -0.78434 0.00323 0.00000 -0.04531 -0.04519 -0.82953 D33 -2.96247 0.00358 0.00000 -0.05866 -0.05860 -3.02107 D34 1.33924 0.00350 0.00000 -0.05505 -0.05503 1.28421 D35 -3.01470 0.00356 0.00000 -0.04786 -0.04779 -3.06249 D36 1.09035 0.00391 0.00000 -0.06121 -0.06120 1.02915 D37 -0.89112 0.00383 0.00000 -0.05759 -0.05763 -0.94875 D38 1.25911 0.00353 0.00000 -0.04510 -0.04507 1.21404 D39 -0.91902 0.00388 0.00000 -0.05845 -0.05847 -0.97749 D40 -2.90050 0.00380 0.00000 -0.05484 -0.05490 -2.95540 D41 -0.55012 -0.00212 0.00000 0.05459 0.05461 -0.49551 D42 2.12267 -0.00204 0.00000 0.04388 0.04381 2.16648 Item Value Threshold Converged? Maximum Force 0.003910 0.000450 NO RMS Force 0.001878 0.000300 NO Maximum Displacement 0.122543 0.001800 NO RMS Displacement 0.035173 0.001200 NO Predicted change in Energy= 5.060777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261477 -0.785690 0.243000 2 6 0 0.132712 0.302931 1.086567 3 6 0 0.872911 0.355228 2.281366 4 6 0 1.162604 -1.608906 2.807629 5 6 0 -0.122422 -2.097023 2.653576 6 6 0 -0.671860 -2.230346 1.365741 7 1 0 -0.253543 -0.882057 -0.694691 8 1 0 -0.803211 0.835323 1.068623 9 1 0 -0.812855 -1.938626 3.464704 10 1 0 -0.355758 -2.953965 0.637231 11 1 0 -1.736629 -2.052573 1.339994 12 1 0 1.224062 -1.261160 0.247467 13 1 0 0.347401 0.852921 3.082702 14 1 0 1.937022 0.492606 2.336738 15 1 0 1.839147 -1.829650 2.003749 16 1 0 1.653974 -1.502494 3.756854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383214 0.000000 3 C 2.414639 1.406476 0.000000 4 C 2.840253 2.770894 2.053947 0.000000 5 C 2.770894 2.877567 2.672595 1.383214 0.000000 6 C 2.053947 2.672595 3.147996 2.414639 1.406476 7 H 1.074149 2.173998 3.414190 3.847080 3.564299 8 H 2.107818 1.076901 2.123823 3.586478 3.402089 9 H 3.586478 3.402089 3.082833 2.107818 1.076901 10 H 2.288627 3.323835 3.894043 2.970729 2.203280 11 H 2.607837 3.017790 3.673334 3.279686 2.081619 12 H 1.073621 2.083631 2.621596 2.584402 2.881154 13 H 3.279686 2.081619 1.079814 2.607837 3.017790 14 H 2.970729 2.203280 1.074370 2.288627 3.323835 15 H 2.584402 2.881154 2.405073 1.073621 2.083631 16 H 3.847080 3.564299 2.497649 1.074149 2.173998 6 7 8 9 10 6 C 0.000000 7 H 2.497649 0.000000 8 H 3.082833 2.522064 0.000000 9 H 2.123823 4.327786 3.665527 0.000000 10 H 1.074370 2.465211 3.839924 3.038824 0.000000 11 H 1.079814 2.776615 3.047106 2.319641 1.792536 12 H 2.405073 1.792958 3.029749 3.867635 2.348049 13 H 3.673334 4.199998 2.319641 3.047106 4.578990 14 H 3.894043 3.984701 3.038824 3.839924 4.474820 15 H 2.621596 3.543849 3.867635 3.029749 2.819409 16 H 3.414190 4.882603 4.327786 2.522064 3.984701 11 12 13 14 15 11 H 0.000000 12 H 3.253558 0.000000 13 H 3.977702 3.643685 0.000000 14 H 4.578990 2.819409 1.792536 0.000000 15 H 3.643685 1.945775 3.253558 2.348049 0.000000 16 H 4.199998 3.543849 2.776615 2.465211 1.792958 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144834 0.840307 0.515243 2 6 0 0.214567 1.422694 -0.326607 3 6 0 -1.144834 1.080197 -0.213016 4 6 0 -1.144834 -0.840307 0.515243 5 6 0 -0.214567 -1.422694 -0.326607 6 6 0 1.144834 -1.080197 -0.213016 7 1 0 2.193813 1.071046 0.501160 8 1 0 0.557082 1.746048 -1.295028 9 1 0 -0.557082 -1.746048 -1.295028 10 1 0 1.779180 -1.356659 0.608838 11 1 0 1.663690 -1.089800 -1.159956 12 1 0 0.782780 0.577724 1.491270 13 1 0 -1.663690 1.089800 -1.159956 14 1 0 -1.779180 1.356659 0.608838 15 1 0 -0.782780 -0.577724 1.491270 16 1 0 -2.193813 -1.071046 0.501160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6202492 3.8693353 2.5745396 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 231.6514687627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.567848859 A.U. after 10 cycles Convg = 0.5994D-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 0.003403370 0.003826779 -0.002399525 2 6 -0.000159461 -0.000814411 0.005310392 3 6 -0.003612286 0.003331465 -0.000912097 4 6 0.000754126 -0.005592663 0.000371889 5 6 -0.003229820 0.002253998 -0.003657419 6 6 -0.002849798 -0.000586715 0.004063694 7 1 -0.004730829 0.004106445 0.002222080 8 1 -0.001257123 -0.002865291 0.000649668 9 1 0.000753767 0.003079090 -0.000404178 10 1 0.007369811 0.000937207 0.002300289 11 1 -0.000840113 -0.005453747 -0.005115684 12 1 -0.001637428 -0.002929720 -0.005177871 13 1 0.006440327 0.003075073 0.002384426 14 1 0.000879510 -0.004441081 -0.006323532 15 1 0.004644253 0.001652581 0.003711424 16 1 -0.005928306 0.000420991 0.002976445 ------------------------------------------------------------------- Cartesian Forces: Max 0.007369811 RMS 0.003508469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004288874 RMS 0.002034221 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 26 Eigenvalues --- 0.00639 0.01227 0.01654 0.02063 0.02889 Eigenvalues --- 0.03922 0.04306 0.05290 0.05320 0.05788 Eigenvalues --- 0.06308 0.06414 0.06685 0.06936 0.07491 Eigenvalues --- 0.07647 0.07891 0.07975 0.08225 0.08874 Eigenvalues --- 0.09792 0.10115 0.14217 0.14280 0.15421 Eigenvalues --- 0.17699 0.20205 0.31770 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34498 0.34597 0.37593 0.38963 0.41717 Eigenvalues --- 0.41729 0.560371000.000001000.000001000.00000 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 -0.00587 -0.00065 0.00378 -0.01568 -0.00012 R6 R7 R8 R9 R10 1 0.04475 -0.00508 -0.00060 -0.00587 0.00378 R11 R12 R13 R14 R15 1 -0.00065 -0.01568 -0.00012 -0.00060 -0.00508 R16 A1 A2 A3 A4 1 0.04475 -0.00401 0.00080 0.01404 -0.00250 A5 A6 A7 A8 A9 1 0.00914 0.01159 -0.00020 0.03756 -0.03753 A10 A11 A12 A13 A14 1 -0.02252 -0.01133 0.01587 0.01520 -0.01179 A15 A16 A17 A18 A19 1 -0.02398 0.00080 -0.00401 0.01404 -0.00250 A20 A21 A22 A23 A24 1 0.00914 0.01159 -0.03753 0.03756 0.01587 A25 A26 A27 A28 A29 1 0.01520 -0.02398 -0.01179 -0.00020 -0.01133 A30 D1 D2 D3 D4 1 -0.02252 0.03576 -0.00805 0.06177 0.01796 D5 D6 D7 D8 D9 1 -0.17785 -0.17036 -0.20629 -0.13486 -0.12736 D10 D11 D12 D13 D14 1 -0.16330 0.15962 0.16050 0.16724 0.19203 D15 D16 D17 D18 D19 1 0.19291 0.19965 0.20234 0.20322 0.20996 D20 D21 D22 D23 D24 1 0.05644 0.01263 0.06177 0.01796 0.03576 D25 D26 D27 D28 D29 1 -0.00805 -0.20629 -0.17036 -0.16330 -0.12736 D30 D31 D32 D33 D34 1 0.05644 0.01263 0.15962 0.20234 0.19203 D35 D36 D37 D38 D39 1 0.16724 0.20996 0.19965 0.16050 0.20322 D40 D41 D42 1 0.19291 -0.17785 -0.13486 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04629 -0.00587 0.01817 0.00639 2 R2 0.00413 -0.00065 0.00000 0.01227 3 R3 0.00303 0.00378 -0.00313 0.01654 4 R4 -0.06546 -0.01568 0.00000 0.02063 5 R5 0.00000 -0.00012 -0.00165 0.02889 6 R6 0.58433 0.04475 0.00000 0.03922 7 R7 -0.00412 -0.00508 0.00000 0.04306 8 R8 -0.00303 -0.00060 0.00000 0.05290 9 R9 -0.04629 -0.00587 0.00027 0.05320 10 R10 -0.00303 0.00378 0.00206 0.05788 11 R11 -0.00413 -0.00065 -0.00032 0.06308 12 R12 0.06546 -0.01568 0.00000 0.06414 13 R13 0.00000 -0.00012 0.00000 0.06685 14 R14 0.00303 -0.00060 0.00056 0.06936 15 R15 0.00412 -0.00508 -0.00037 0.07491 16 R16 -0.58433 0.04475 0.00000 0.07647 17 A1 -0.05881 -0.00401 0.00000 0.07891 18 A2 -0.00136 0.00080 -0.00047 0.07975 19 A3 -0.02320 0.01404 0.00114 0.08225 20 A4 0.03494 -0.00250 0.00000 0.08874 21 A5 -0.02032 0.00914 0.00000 0.09792 22 A6 -0.01612 0.01159 -0.00105 0.10115 23 A7 -0.09907 -0.00020 0.00008 0.14217 24 A8 0.03856 0.03756 0.00000 0.14280 25 A9 0.03054 -0.03753 -0.00086 0.15421 26 A10 -0.05145 -0.02252 0.00000 0.17699 27 A11 -0.00032 -0.01133 -0.00081 0.20205 28 A12 0.02363 0.01587 0.00141 0.31770 29 A13 -0.10605 0.01520 -0.00012 0.34436 30 A14 0.00823 -0.01179 0.00000 0.34436 31 A15 -0.05327 -0.02398 0.00000 0.34436 32 A16 0.00136 0.00080 -0.00017 0.34439 33 A17 0.05881 -0.00401 0.00000 0.34441 34 A18 0.02320 0.01404 0.00000 0.34441 35 A19 -0.03494 -0.00250 -0.00038 0.34442 36 A20 0.02032 0.00914 -0.00016 0.34498 37 A21 0.01612 0.01159 0.00000 0.34597 38 A22 -0.03054 -0.03753 0.00000 0.37593 39 A23 -0.03856 0.03756 0.00099 0.38963 40 A24 -0.02363 0.01587 0.00090 0.41717 41 A25 0.10605 0.01520 0.00000 0.41729 42 A26 0.05327 -0.02398 0.00292 0.56037 43 A27 -0.00823 -0.01179 0.000001000.00000 44 A28 0.09907 -0.00020 0.000001000.00000 45 A29 0.00032 -0.01133 0.000001000.00000 46 A30 0.05145 -0.02252 0.000001000.00000 47 D1 0.15570 0.03576 0.000001000.00000 48 D2 0.16386 -0.00805 0.000001000.00000 49 D3 -0.01552 0.06177 0.000001000.00000 50 D4 -0.00736 0.01796 0.000001000.00000 51 D5 0.06295 -0.17785 0.000001000.00000 52 D6 0.16659 -0.17036 0.000001000.00000 53 D7 0.00055 -0.20629 0.000001000.00000 54 D8 0.05363 -0.13486 0.000001000.00000 55 D9 0.15727 -0.12736 0.000001000.00000 56 D10 -0.00878 -0.16330 0.000001000.00000 57 D11 0.03439 0.15962 0.000001000.00000 58 D12 0.01686 0.16050 0.000001000.00000 59 D13 0.03265 0.16724 0.000001000.00000 60 D14 -0.00159 0.19203 0.000001000.00000 61 D15 -0.01912 0.19291 0.000001000.00000 62 D16 -0.00334 0.19965 0.000001000.00000 63 D17 0.01761 0.20234 0.000001000.00000 64 D18 0.00008 0.20322 0.000001000.00000 65 D19 0.01587 0.20996 0.000001000.00000 66 D20 -0.02983 0.05644 0.000001000.00000 67 D21 -0.03798 0.01263 0.000001000.00000 68 D22 0.01552 0.06177 0.000001000.00000 69 D23 0.00736 0.01796 0.000001000.00000 70 D24 -0.15570 0.03576 0.000001000.00000 71 D25 -0.16386 -0.00805 0.000001000.00000 72 D26 -0.00055 -0.20629 0.000001000.00000 73 D27 -0.16659 -0.17036 0.000001000.00000 74 D28 0.00878 -0.16330 0.000001000.00000 75 D29 -0.15727 -0.12736 0.000001000.00000 76 D30 0.02983 0.05644 0.000001000.00000 77 D31 0.03798 0.01263 0.000001000.00000 78 D32 -0.03439 0.15962 0.000001000.00000 79 D33 -0.01761 0.20234 0.000001000.00000 80 D34 0.00159 0.19203 0.000001000.00000 81 D35 -0.03265 0.16724 0.000001000.00000 82 D36 -0.01587 0.20996 0.000001000.00000 83 D37 0.00334 0.19965 0.000001000.00000 84 D38 -0.01686 0.16050 0.000001000.00000 85 D39 -0.00008 0.20322 0.000001000.00000 86 D40 0.01912 0.19291 0.000001000.00000 87 D41 -0.06295 -0.17785 0.000001000.00000 88 D42 -0.05363 -0.13486 0.000001000.00000 RFO step: Lambda0=2.164533384D-02 Lambda=-8.01807008D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.249 Iteration 1 RMS(Cart)= 0.03469914 RMS(Int)= 0.00065930 Iteration 2 RMS(Cart)= 0.00077698 RMS(Int)= 0.00014524 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61390 -0.00028 0.00000 0.00239 0.00239 2.61629 R2 2.02985 -0.00004 0.00000 0.00032 0.00032 2.03016 R3 2.02885 -0.00019 0.00000 -0.00116 -0.00116 2.02769 R4 2.65786 -0.00026 0.00000 0.00528 0.00528 2.66313 R5 2.03505 -0.00033 0.00000 0.00009 0.00009 2.03514 R6 3.88140 0.00179 0.00000 -0.02219 -0.02219 3.85921 R7 2.04055 0.00005 0.00000 0.00173 0.00173 2.04229 R8 2.03027 -0.00002 0.00000 0.00027 0.00027 2.03054 R9 2.61390 -0.00028 0.00000 0.00239 0.00239 2.61629 R10 2.02885 -0.00019 0.00000 -0.00116 -0.00116 2.02769 R11 2.02985 -0.00004 0.00000 0.00032 0.00032 2.03016 R12 2.65786 -0.00026 0.00000 0.00528 0.00528 2.66313 R13 2.03505 -0.00033 0.00000 0.00009 0.00009 2.03514 R14 2.03027 -0.00002 0.00000 0.00027 0.00027 2.03054 R15 2.04055 0.00005 0.00000 0.00173 0.00173 2.04229 R16 3.88140 0.00179 0.00000 -0.02219 -0.02219 3.85921 A1 2.16320 -0.00040 0.00000 -0.00152 -0.00143 2.16177 A2 2.01470 0.00036 0.00000 0.00054 0.00051 2.01522 A3 1.97554 0.00013 0.00000 -0.00542 -0.00549 1.97005 A4 2.09249 0.00137 0.00000 0.00215 0.00174 2.09422 A5 2.04860 -0.00070 0.00000 -0.00348 -0.00332 2.04527 A6 2.04110 -0.00050 0.00000 -0.00413 -0.00402 2.03708 A7 1.83002 0.00020 0.00000 0.00421 0.00366 1.83368 A8 1.97298 0.00053 0.00000 -0.01332 -0.01324 1.95975 A9 2.17705 -0.00049 0.00000 0.01112 0.01115 2.18820 A10 1.89573 -0.00069 0.00000 0.00594 0.00613 1.90187 A11 1.54017 0.00003 0.00000 0.00603 0.00616 1.54632 A12 1.96583 0.00015 0.00000 -0.00626 -0.00633 1.95950 A13 1.74964 0.00014 0.00000 -0.00069 -0.00103 1.74861 A14 1.66458 -0.00028 0.00000 0.00480 0.00480 1.66938 A15 1.76828 -0.00002 0.00000 0.00801 0.00825 1.77653 A16 2.01470 0.00036 0.00000 0.00054 0.00051 2.01522 A17 2.16320 -0.00040 0.00000 -0.00152 -0.00143 2.16177 A18 1.97554 0.00013 0.00000 -0.00542 -0.00549 1.97005 A19 2.09249 0.00137 0.00000 0.00215 0.00174 2.09422 A20 2.04860 -0.00070 0.00000 -0.00348 -0.00332 2.04527 A21 2.04110 -0.00050 0.00000 -0.00413 -0.00402 2.03708 A22 2.17705 -0.00049 0.00000 0.01112 0.01115 2.18820 A23 1.97298 0.00053 0.00000 -0.01332 -0.01324 1.95975 A24 1.96583 0.00015 0.00000 -0.00626 -0.00633 1.95950 A25 1.74964 0.00014 0.00000 -0.00069 -0.00103 1.74861 A26 1.76828 -0.00002 0.00000 0.00801 0.00825 1.77653 A27 1.66458 -0.00028 0.00000 0.00480 0.00480 1.66938 A28 1.83002 0.00020 0.00000 0.00421 0.00366 1.83368 A29 1.54017 0.00003 0.00000 0.00603 0.00616 1.54632 A30 1.89573 -0.00069 0.00000 0.00594 0.00613 1.90187 D1 -3.11515 -0.00037 0.00000 -0.01613 -0.01629 -3.13143 D2 0.50806 -0.00058 0.00000 -0.00281 -0.00284 0.50521 D3 -0.53651 -0.00012 0.00000 -0.03048 -0.03053 -0.56704 D4 3.08669 -0.00034 0.00000 -0.01716 -0.01708 3.06961 D5 -0.49551 -0.00254 0.00000 0.05699 0.05703 -0.43848 D6 -2.55756 -0.00211 0.00000 0.05423 0.05436 -2.50320 D7 1.22112 -0.00253 0.00000 0.07189 0.07187 1.29299 D8 2.16648 -0.00238 0.00000 0.04388 0.04382 2.21030 D9 0.10443 -0.00195 0.00000 0.04112 0.04116 0.14559 D10 -2.40008 -0.00237 0.00000 0.05878 0.05867 -2.34141 D11 -0.82953 0.00343 0.00000 -0.04244 -0.04229 -0.87182 D12 1.21404 0.00376 0.00000 -0.04081 -0.04075 1.17329 D13 -3.06249 0.00382 0.00000 -0.04360 -0.04351 -3.10601 D14 1.28421 0.00381 0.00000 -0.05269 -0.05266 1.23155 D15 -2.95540 0.00413 0.00000 -0.05106 -0.05112 -3.00652 D16 -0.94875 0.00419 0.00000 -0.05385 -0.05388 -1.00263 D17 -3.02107 0.00390 0.00000 -0.05653 -0.05646 -3.07753 D18 -0.97749 0.00423 0.00000 -0.05491 -0.05493 -1.03242 D19 1.02915 0.00429 0.00000 -0.05769 -0.05769 0.97147 D20 1.22682 -0.00027 0.00000 -0.02522 -0.02544 1.20138 D21 -1.43316 -0.00049 0.00000 -0.01189 -0.01200 -1.44516 D22 -0.53651 -0.00012 0.00000 -0.03048 -0.03053 -0.56704 D23 3.08669 -0.00034 0.00000 -0.01716 -0.01708 3.06961 D24 -3.11515 -0.00037 0.00000 -0.01613 -0.01629 -3.13143 D25 0.50806 -0.00058 0.00000 -0.00281 -0.00284 0.50521 D26 1.22112 -0.00253 0.00000 0.07189 0.07187 1.29299 D27 -2.55756 -0.00211 0.00000 0.05423 0.05436 -2.50320 D28 -2.40008 -0.00237 0.00000 0.05878 0.05867 -2.34141 D29 0.10443 -0.00195 0.00000 0.04112 0.04116 0.14559 D30 1.22682 -0.00027 0.00000 -0.02522 -0.02544 1.20138 D31 -1.43316 -0.00049 0.00000 -0.01189 -0.01200 -1.44516 D32 -0.82953 0.00343 0.00000 -0.04244 -0.04229 -0.87182 D33 -3.02107 0.00390 0.00000 -0.05653 -0.05646 -3.07753 D34 1.28421 0.00381 0.00000 -0.05269 -0.05266 1.23155 D35 -3.06249 0.00382 0.00000 -0.04360 -0.04351 -3.10601 D36 1.02915 0.00429 0.00000 -0.05769 -0.05769 0.97147 D37 -0.94875 0.00419 0.00000 -0.05385 -0.05388 -1.00263 D38 1.21404 0.00376 0.00000 -0.04081 -0.04075 1.17329 D39 -0.97749 0.00423 0.00000 -0.05491 -0.05493 -1.03242 D40 -2.95540 0.00413 0.00000 -0.05106 -0.05112 -3.00652 D41 -0.49551 -0.00254 0.00000 0.05699 0.05703 -0.43848 D42 2.16648 -0.00238 0.00000 0.04388 0.04382 2.21030 Item Value Threshold Converged? Maximum Force 0.004289 0.000450 NO RMS Force 0.002034 0.000300 NO Maximum Displacement 0.123746 0.001800 NO RMS Displacement 0.034738 0.001200 NO Predicted change in Energy= 5.486285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273207 -0.802269 0.242862 2 6 0 0.148370 0.299879 1.071398 3 6 0 0.854600 0.348695 2.289960 4 6 0 1.177440 -1.603611 2.794810 5 6 0 -0.103739 -2.108557 2.651996 6 6 0 -0.681367 -2.211997 1.370715 7 1 0 -0.228405 -0.900658 -0.702052 8 1 0 -0.778415 0.846583 1.026692 9 1 0 -0.780591 -1.974122 3.478806 10 1 0 -0.421242 -2.943981 0.628343 11 1 0 -1.740345 -1.996444 1.379953 12 1 0 1.231242 -1.285237 0.258801 13 1 0 0.284775 0.824971 3.075098 14 1 0 1.910295 0.521788 2.390598 15 1 0 1.848718 -1.812688 1.984245 16 1 0 1.680488 -1.505832 3.739023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384480 0.000000 3 C 2.419369 1.409268 0.000000 4 C 2.823513 2.766298 2.042204 0.000000 5 C 2.766298 2.891784 2.662250 1.384480 0.000000 6 C 2.042204 2.662250 3.124316 2.419369 1.409268 7 H 1.074317 2.174482 3.418467 3.833874 3.567100 8 H 2.106897 1.076948 2.123789 3.599314 3.439427 9 H 3.599314 3.439427 3.079396 2.106897 1.076948 10 H 2.284247 3.323158 3.902622 3.007649 2.212219 11 H 2.602580 2.989239 3.614073 3.266436 2.075847 12 H 1.073006 2.084590 2.633856 2.556481 2.861365 13 H 3.266436 2.075847 1.080732 2.602580 2.989239 14 H 3.007649 2.212219 1.074514 2.284247 3.323158 15 H 2.556481 2.861365 2.398605 1.073006 2.084590 16 H 3.833874 3.567100 2.494223 1.074317 2.174482 6 7 8 9 10 6 C 0.000000 7 H 2.494223 0.000000 8 H 3.079396 2.518714 0.000000 9 H 2.123789 4.351644 3.737545 0.000000 10 H 1.074514 2.445875 3.828136 3.032309 0.000000 11 H 1.080732 2.796686 3.022070 2.307988 1.789630 12 H 2.398605 1.789332 3.028702 3.858816 2.370378 13 H 3.614073 4.184257 2.307988 3.022070 4.548633 14 H 3.902622 4.020183 3.032309 3.828136 4.533559 15 H 2.633856 3.516025 3.858816 3.028702 2.875937 16 H 3.418467 4.871679 4.351644 2.518714 4.020183 11 12 13 14 15 11 H 0.000000 12 H 3.254707 0.000000 13 H 3.864584 3.644215 0.000000 14 H 4.548633 2.875937 1.789630 0.000000 15 H 3.644215 1.906997 3.254707 2.370378 0.000000 16 H 4.184257 3.516025 2.796686 2.445875 1.789332 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142264 0.829632 0.526779 2 6 0 0.217062 1.429506 -0.310441 3 6 0 -1.142264 1.065631 -0.233864 4 6 0 -1.142264 -0.829632 0.526779 5 6 0 -0.217062 -1.429506 -0.310441 6 6 0 1.142264 -1.065631 -0.233864 7 1 0 2.190308 1.065770 0.527633 8 1 0 0.571607 1.779206 -1.265335 9 1 0 -0.571607 -1.779206 -1.265335 10 1 0 1.819630 -1.351753 0.549647 11 1 0 1.618921 -1.054915 -1.203743 12 1 0 0.776000 0.554061 1.496961 13 1 0 -1.618921 1.054915 -1.203743 14 1 0 -1.819630 1.351753 0.549647 15 1 0 -0.776000 -0.554061 1.496961 16 1 0 -2.190308 -1.065770 0.527633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6205398 3.8829568 2.5878363 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 231.8341645680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.562377231 A.U. after 10 cycles Convg = 0.5115D-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 0.004281131 0.003812265 -0.002377559 2 6 -0.001011433 -0.000771275 0.005643148 3 6 -0.003532101 0.003448710 -0.000721129 4 6 0.001107744 -0.006101174 -0.000250628 5 6 -0.003833964 0.002829342 -0.003280019 6 6 -0.003018472 -0.000666373 0.003915883 7 1 -0.004982164 0.004464302 0.002227836 8 1 -0.001847951 -0.003410107 0.000983744 9 1 0.000607993 0.003936775 -0.000379009 10 1 0.008339575 0.000796455 0.002151934 11 1 -0.001309416 -0.005887960 -0.005587728 12 1 -0.001734467 -0.003376952 -0.005199280 13 1 0.006832559 0.003542022 0.002894058 14 1 0.001463615 -0.004960331 -0.006933009 15 1 0.004887051 0.002037901 0.003661746 16 1 -0.006249700 0.000306398 0.003250012 ------------------------------------------------------------------- Cartesian Forces: Max 0.008339575 RMS 0.003799435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004629048 RMS 0.002188223 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 25 26 27 Eigenvalues --- 0.00623 0.01207 0.01640 0.02073 0.02899 Eigenvalues --- 0.03923 0.04346 0.05252 0.05353 0.05740 Eigenvalues --- 0.06286 0.06390 0.06722 0.06943 0.07552 Eigenvalues --- 0.07639 0.07869 0.07946 0.08235 0.08895 Eigenvalues --- 0.09786 0.10136 0.14149 0.14211 0.15417 Eigenvalues --- 0.17916 0.20343 0.31677 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34498 0.34597 0.37551 0.38884 0.41657 Eigenvalues --- 0.41791 0.558081000.000001000.000001000.00000 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 0.00806 0.00086 -0.00337 0.01714 0.00010 R6 R7 R8 R9 R10 1 -0.06065 0.00586 0.00091 0.00806 -0.00337 R11 R12 R13 R14 R15 1 0.00086 0.01714 0.00010 0.00091 0.00586 R16 A1 A2 A3 A4 1 -0.06065 -0.00162 0.00230 -0.01466 0.00323 A5 A6 A7 A8 A9 1 -0.01172 -0.01307 -0.00021 -0.03776 0.03633 A10 A11 A12 A13 A14 1 0.02135 0.01904 -0.01884 -0.01224 0.01299 A15 A16 A17 A18 A19 1 0.02558 0.00230 -0.00162 -0.01466 0.00323 A20 A21 A22 A23 A24 1 -0.01172 -0.01307 0.03633 -0.03776 -0.01884 A25 A26 A27 A28 A29 1 -0.01224 0.02558 0.01299 -0.00021 0.01904 A30 D1 D2 D3 D4 1 0.02135 -0.04591 0.00441 -0.07752 -0.02720 D5 D6 D7 D8 D9 1 0.18596 0.18030 0.22437 0.13620 0.13054 D10 D11 D12 D13 D14 1 0.17461 -0.15355 -0.15037 -0.15682 -0.18708 D15 D16 D17 D18 D19 1 -0.18391 -0.19035 -0.19765 -0.19447 -0.20092 D20 D21 D22 D23 D24 1 -0.06843 -0.01810 -0.07752 -0.02720 -0.04591 D25 D26 D27 D28 D29 1 0.00441 0.22437 0.18030 0.17461 0.13054 D30 D31 D32 D33 D34 1 -0.06843 -0.01810 -0.15355 -0.19765 -0.18708 D35 D36 D37 D38 D39 1 -0.15682 -0.20092 -0.19035 -0.15037 -0.19447 D40 D41 D42 1 -0.18391 0.18596 0.13620 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04520 0.00806 -0.01971 0.00623 2 R2 0.00413 0.00086 0.00000 0.01207 3 R3 0.00303 -0.00337 -0.00366 0.01640 4 R4 -0.06749 0.01714 0.00000 0.02073 5 R5 0.00000 0.00010 -0.00200 0.02899 6 R6 0.58474 -0.06065 0.00000 0.03923 7 R7 -0.00413 0.00586 0.00000 0.04346 8 R8 -0.00303 0.00091 0.00000 0.05252 9 R9 -0.04520 0.00806 0.00020 0.05353 10 R10 -0.00303 -0.00337 0.00216 0.05740 11 R11 -0.00413 0.00086 -0.00018 0.06286 12 R12 0.06749 0.01714 0.00000 0.06390 13 R13 0.00000 0.00010 0.00000 0.06722 14 R14 0.00303 0.00091 0.00096 0.06943 15 R15 0.00413 0.00586 -0.00018 0.07552 16 R16 -0.58474 -0.06065 0.00000 0.07639 17 A1 -0.06079 -0.00162 0.00000 0.07869 18 A2 -0.00091 0.00230 -0.00043 0.07946 19 A3 -0.02375 -0.01466 0.00127 0.08235 20 A4 0.03453 0.00323 0.00000 0.08895 21 A5 -0.01946 -0.01172 0.00000 0.09786 22 A6 -0.01710 -0.01307 -0.00101 0.10136 23 A7 -0.09780 -0.00021 0.00003 0.14149 24 A8 0.03786 -0.03776 0.00000 0.14211 25 A9 0.03262 0.03633 -0.00131 0.15417 26 A10 -0.05312 0.02135 0.00000 0.17916 27 A11 0.00016 0.01904 -0.00054 0.20343 28 A12 0.02425 -0.01884 0.00104 0.31677 29 A13 -0.10578 -0.01224 -0.00016 0.34436 30 A14 0.01003 0.01299 0.00000 0.34436 31 A15 -0.05545 0.02558 0.00000 0.34436 32 A16 0.00091 0.00230 -0.00016 0.34439 33 A17 0.06079 -0.00162 0.00000 0.34441 34 A18 0.02375 -0.01466 0.00000 0.34441 35 A19 -0.03453 0.00323 -0.00029 0.34442 36 A20 0.01946 -0.01172 -0.00008 0.34498 37 A21 0.01710 -0.01307 0.00000 0.34597 38 A22 -0.03262 0.03633 0.00000 0.37551 39 A23 -0.03786 -0.03776 0.00081 0.38884 40 A24 -0.02425 -0.01884 0.00000 0.41657 41 A25 0.10578 -0.01224 0.00067 0.41791 42 A26 0.05545 0.02558 0.00162 0.55808 43 A27 -0.01003 0.01299 0.000001000.00000 44 A28 0.09780 -0.00021 0.000001000.00000 45 A29 -0.00016 0.01904 0.000001000.00000 46 A30 0.05312 0.02135 0.000001000.00000 47 D1 0.15381 -0.04591 0.000001000.00000 48 D2 0.16343 0.00441 0.000001000.00000 49 D3 -0.01713 -0.07752 0.000001000.00000 50 D4 -0.00751 -0.02720 0.000001000.00000 51 D5 0.06294 0.18596 0.000001000.00000 52 D6 0.16656 0.18030 0.000001000.00000 53 D7 0.00119 0.22437 0.000001000.00000 54 D8 0.05263 0.13620 0.000001000.00000 55 D9 0.15624 0.13054 0.000001000.00000 56 D10 -0.00913 0.17461 0.000001000.00000 57 D11 0.03619 -0.15355 0.000001000.00000 58 D12 0.01815 -0.15037 0.000001000.00000 59 D13 0.03427 -0.15682 0.000001000.00000 60 D14 -0.00116 -0.18708 0.000001000.00000 61 D15 -0.01920 -0.18391 0.000001000.00000 62 D16 -0.00309 -0.19035 0.000001000.00000 63 D17 0.01833 -0.19765 0.000001000.00000 64 D18 0.00029 -0.19447 0.000001000.00000 65 D19 0.01641 -0.20092 0.000001000.00000 66 D20 -0.02634 -0.06843 0.000001000.00000 67 D21 -0.03596 -0.01810 0.000001000.00000 68 D22 0.01713 -0.07752 0.000001000.00000 69 D23 0.00751 -0.02720 0.000001000.00000 70 D24 -0.15381 -0.04591 0.000001000.00000 71 D25 -0.16343 0.00441 0.000001000.00000 72 D26 -0.00119 0.22437 0.000001000.00000 73 D27 -0.16656 0.18030 0.000001000.00000 74 D28 0.00913 0.17461 0.000001000.00000 75 D29 -0.15624 0.13054 0.000001000.00000 76 D30 0.02634 -0.06843 0.000001000.00000 77 D31 0.03596 -0.01810 0.000001000.00000 78 D32 -0.03619 -0.15355 0.000001000.00000 79 D33 -0.01833 -0.19765 0.000001000.00000 80 D34 0.00116 -0.18708 0.000001000.00000 81 D35 -0.03427 -0.15682 0.000001000.00000 82 D36 -0.01641 -0.20092 0.000001000.00000 83 D37 0.00309 -0.19035 0.000001000.00000 84 D38 -0.01815 -0.15037 0.000001000.00000 85 D39 -0.00029 -0.19447 0.000001000.00000 86 D40 0.01920 -0.18391 0.000001000.00000 87 D41 -0.06294 0.18596 0.000001000.00000 88 D42 -0.05263 0.13620 0.000001000.00000 RFO step: Lambda0=2.307262599D-02 Lambda=-1.04937007D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.03432128 RMS(Int)= 0.00067588 Iteration 2 RMS(Cart)= 0.00079213 RMS(Int)= 0.00014921 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00014921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61629 -0.00009 0.00000 0.00322 0.00319 2.61948 R2 2.03016 -0.00004 0.00000 0.00041 0.00041 2.03057 R3 2.02769 -0.00011 0.00000 -0.00093 -0.00093 2.02675 R4 2.66313 -0.00013 0.00000 0.00573 0.00574 2.66887 R5 2.03514 -0.00018 0.00000 0.00006 0.00006 2.03519 R6 3.85921 0.00132 0.00000 -0.02924 -0.02923 3.82998 R7 2.04229 0.00006 0.00000 0.00199 0.00199 2.04428 R8 2.03054 -0.00001 0.00000 0.00039 0.00039 2.03093 R9 2.61629 -0.00009 0.00000 0.00322 0.00319 2.61948 R10 2.02769 -0.00011 0.00000 -0.00093 -0.00093 2.02675 R11 2.03016 -0.00004 0.00000 0.00041 0.00041 2.03057 R12 2.66313 -0.00013 0.00000 0.00573 0.00574 2.66887 R13 2.03514 -0.00018 0.00000 0.00006 0.00006 2.03519 R14 2.03054 -0.00001 0.00000 0.00039 0.00039 2.03093 R15 2.04229 0.00006 0.00000 0.00199 0.00199 2.04428 R16 3.85921 0.00132 0.00000 -0.02924 -0.02923 3.82998 A1 2.16177 -0.00037 0.00000 -0.00393 -0.00384 2.15793 A2 2.01522 0.00034 0.00000 0.00164 0.00159 2.01680 A3 1.97005 0.00020 0.00000 -0.00563 -0.00571 1.96434 A4 2.09422 0.00107 0.00000 0.00253 0.00207 2.09629 A5 2.04527 -0.00058 0.00000 -0.00437 -0.00421 2.04107 A6 2.03708 -0.00027 0.00000 -0.00464 -0.00451 2.03257 A7 1.83368 0.00016 0.00000 0.00451 0.00397 1.83765 A8 1.95975 0.00071 0.00000 -0.01325 -0.01319 1.94655 A9 2.18820 -0.00062 0.00000 0.01010 0.01013 2.19833 A10 1.90187 -0.00081 0.00000 0.00570 0.00590 1.90777 A11 1.54632 0.00005 0.00000 0.00889 0.00898 1.55531 A12 1.95950 0.00018 0.00000 -0.00747 -0.00755 1.95195 A13 1.74861 0.00022 0.00000 0.00099 0.00064 1.74925 A14 1.66938 -0.00020 0.00000 0.00522 0.00524 1.67462 A15 1.77653 -0.00032 0.00000 0.00855 0.00878 1.78531 A16 2.01522 0.00034 0.00000 0.00164 0.00159 2.01680 A17 2.16177 -0.00037 0.00000 -0.00393 -0.00384 2.15793 A18 1.97005 0.00020 0.00000 -0.00563 -0.00571 1.96434 A19 2.09422 0.00107 0.00000 0.00253 0.00207 2.09629 A20 2.04527 -0.00058 0.00000 -0.00437 -0.00421 2.04107 A21 2.03708 -0.00027 0.00000 -0.00464 -0.00451 2.03257 A22 2.18820 -0.00062 0.00000 0.01010 0.01013 2.19833 A23 1.95975 0.00071 0.00000 -0.01325 -0.01319 1.94655 A24 1.95950 0.00018 0.00000 -0.00747 -0.00755 1.95195 A25 1.74861 0.00022 0.00000 0.00099 0.00064 1.74925 A26 1.77653 -0.00032 0.00000 0.00855 0.00878 1.78531 A27 1.66938 -0.00020 0.00000 0.00522 0.00524 1.67462 A28 1.83368 0.00016 0.00000 0.00451 0.00397 1.83765 A29 1.54632 0.00005 0.00000 0.00889 0.00898 1.55531 A30 1.90187 -0.00081 0.00000 0.00570 0.00590 1.90777 D1 -3.13143 -0.00014 0.00000 -0.01962 -0.01977 3.13199 D2 0.50521 -0.00052 0.00000 -0.00427 -0.00431 0.50090 D3 -0.56704 0.00028 0.00000 -0.03655 -0.03658 -0.60362 D4 3.06961 -0.00010 0.00000 -0.02121 -0.02113 3.04848 D5 -0.43848 -0.00298 0.00000 0.05966 0.05972 -0.37876 D6 -2.50320 -0.00248 0.00000 0.05703 0.05718 -2.44602 D7 1.29299 -0.00305 0.00000 0.07845 0.07845 1.37144 D8 2.21030 -0.00270 0.00000 0.04445 0.04440 2.25471 D9 0.14559 -0.00219 0.00000 0.04182 0.04186 0.18745 D10 -2.34141 -0.00276 0.00000 0.06324 0.06314 -2.27827 D11 -0.87182 0.00358 0.00000 -0.03927 -0.03909 -0.91091 D12 1.17329 0.00393 0.00000 -0.03605 -0.03598 1.13731 D13 -3.10601 0.00402 0.00000 -0.03872 -0.03861 3.13856 D14 1.23155 0.00408 0.00000 -0.04940 -0.04935 1.18220 D15 -3.00652 0.00443 0.00000 -0.04618 -0.04624 -3.05276 D16 -1.00263 0.00452 0.00000 -0.04885 -0.04888 -1.05151 D17 -3.07753 0.00419 0.00000 -0.05343 -0.05335 -3.13088 D18 -1.03242 0.00454 0.00000 -0.05021 -0.05024 -1.08266 D19 0.97147 0.00463 0.00000 -0.05288 -0.05288 0.91859 D20 1.20138 0.00026 0.00000 -0.02962 -0.02982 1.17157 D21 -1.44516 -0.00011 0.00000 -0.01428 -0.01436 -1.45952 D22 -0.56704 0.00028 0.00000 -0.03655 -0.03658 -0.60362 D23 3.06961 -0.00010 0.00000 -0.02121 -0.02113 3.04848 D24 -3.13143 -0.00014 0.00000 -0.01962 -0.01977 3.13199 D25 0.50521 -0.00052 0.00000 -0.00427 -0.00431 0.50090 D26 1.29299 -0.00305 0.00000 0.07845 0.07845 1.37144 D27 -2.50320 -0.00248 0.00000 0.05703 0.05718 -2.44602 D28 -2.34141 -0.00276 0.00000 0.06324 0.06314 -2.27827 D29 0.14559 -0.00219 0.00000 0.04182 0.04186 0.18745 D30 1.20138 0.00026 0.00000 -0.02962 -0.02982 1.17157 D31 -1.44516 -0.00011 0.00000 -0.01428 -0.01436 -1.45952 D32 -0.87182 0.00358 0.00000 -0.03927 -0.03909 -0.91091 D33 -3.07753 0.00419 0.00000 -0.05343 -0.05335 -3.13088 D34 1.23155 0.00408 0.00000 -0.04940 -0.04935 1.18220 D35 -3.10601 0.00402 0.00000 -0.03872 -0.03861 3.13856 D36 0.97147 0.00463 0.00000 -0.05288 -0.05288 0.91859 D37 -1.00263 0.00452 0.00000 -0.04885 -0.04888 -1.05151 D38 1.17329 0.00393 0.00000 -0.03605 -0.03598 1.13731 D39 -1.03242 0.00454 0.00000 -0.05021 -0.05024 -1.08266 D40 -3.00652 0.00443 0.00000 -0.04618 -0.04624 -3.05276 D41 -0.43848 -0.00298 0.00000 0.05966 0.05972 -0.37876 D42 2.21030 -0.00270 0.00000 0.04445 0.04440 2.25471 Item Value Threshold Converged? Maximum Force 0.004629 0.000450 NO RMS Force 0.002188 0.000300 NO Maximum Displacement 0.124218 0.001800 NO RMS Displacement 0.034373 0.001200 NO Predicted change in Energy= 5.846205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282065 -0.820085 0.242819 2 6 0 0.166173 0.295959 1.056750 3 6 0 0.837603 0.340050 2.298457 4 6 0 1.191774 -1.595646 2.783542 5 6 0 -0.084014 -2.120578 2.648342 6 6 0 -0.689005 -2.192888 1.374232 7 1 0 -0.209994 -0.917495 -0.707449 8 1 0 -0.749505 0.858482 0.986160 9 1 0 -0.747984 -2.012150 3.489335 10 1 0 -0.486975 -2.932174 0.620794 11 1 0 -1.740023 -1.940650 1.418925 12 1 0 1.234941 -1.311842 0.264867 13 1 0 0.224686 0.794563 3.065275 14 1 0 1.881453 0.550151 2.444272 15 1 0 1.861999 -1.793296 1.969899 16 1 0 1.701837 -1.505883 3.725030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386170 0.000000 3 C 2.424909 1.412303 0.000000 4 C 2.807906 2.758955 2.026736 0.000000 5 C 2.758955 2.904377 2.650752 1.386170 0.000000 6 C 2.026736 2.650752 3.098467 2.424909 1.412303 7 H 1.074533 2.174022 3.422624 3.822547 3.567158 8 H 2.105773 1.076978 2.123631 3.608585 3.475705 9 H 3.608585 3.475705 3.076544 2.105773 1.076978 10 H 2.279300 3.322273 3.908517 3.046635 2.220814 11 H 2.593787 2.960942 3.552369 3.252175 2.070315 12 H 1.072512 2.086712 2.649927 2.534982 2.841593 13 H 3.252175 2.070315 1.081786 2.593787 2.960942 14 H 3.046635 2.220814 1.074722 2.279300 3.322273 15 H 2.534982 2.841593 2.389246 1.072512 2.086712 16 H 3.822547 3.567158 2.487866 1.074533 2.174022 6 7 8 9 10 6 C 0.000000 7 H 2.487866 0.000000 8 H 3.076544 2.512664 0.000000 9 H 2.123631 4.370435 3.808729 0.000000 10 H 1.074722 2.428967 3.817262 3.023755 0.000000 11 H 1.081786 2.812349 3.000592 2.296922 1.786130 12 H 2.389246 1.785705 3.027969 3.849626 2.391057 13 H 3.552369 4.165758 2.296922 3.000592 4.513371 14 H 3.908517 4.057276 3.023755 3.817262 4.589239 15 H 2.649927 3.496909 3.849626 3.027969 2.938504 16 H 3.422624 4.862939 4.370435 2.512664 4.057276 11 12 13 14 15 11 H 0.000000 12 H 3.252331 0.000000 13 H 3.748592 3.646896 0.000000 14 H 4.513371 2.938504 1.786130 0.000000 15 H 3.646896 1.879397 3.252331 2.391057 0.000000 16 H 4.165758 3.496909 2.812349 2.428967 1.785705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.140685 0.818487 0.535917 2 6 0 0.216813 1.435912 -0.292766 3 6 0 -1.140685 1.048314 -0.253204 4 6 0 -1.140685 -0.818487 0.535917 5 6 0 -0.216813 -1.435912 -0.292766 6 6 0 1.140685 -1.048314 -0.253204 7 1 0 2.187139 1.062294 0.546637 8 1 0 0.580747 1.813653 -1.233375 9 1 0 -0.580747 -1.813653 -1.233375 10 1 0 1.859941 -1.343836 0.488661 11 1 0 1.573867 -1.017805 -1.244004 12 1 0 0.775550 0.530618 1.502400 13 1 0 -1.573867 1.017805 -1.244004 14 1 0 -1.859941 1.343836 0.488661 15 1 0 -0.775550 -0.530618 1.502400 16 1 0 -2.187139 -1.062294 0.546637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6205466 3.9037360 2.6020710 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 232.0679791803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.556556275 A.U. after 10 cycles Convg = 0.5723D-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 0.005217699 0.003662216 -0.002247253 2 6 -0.002005139 -0.000525409 0.005803719 3 6 -0.003291300 0.003433414 -0.000458331 4 6 0.001492154 -0.006512206 -0.001025183 5 6 -0.004499252 0.003288130 -0.002631488 6 6 -0.003091279 -0.000722433 0.003571153 7 1 -0.005106886 0.004763523 0.002212336 8 1 -0.002543001 -0.003928938 0.001319951 9 1 0.000402439 0.004838135 -0.000275986 10 1 0.009292854 0.000603329 0.001880582 11 1 -0.001813897 -0.006228844 -0.005955837 12 1 -0.001844305 -0.003784259 -0.005102543 13 1 0.007082980 0.003990817 0.003386073 14 1 0.002156921 -0.005466587 -0.007464707 15 1 0.005019431 0.002435634 0.003554014 16 1 -0.006469420 0.000153478 0.003433498 ------------------------------------------------------------------- Cartesian Forces: Max 0.009292854 RMS 0.004058865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004900382 RMS 0.002337827 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 26 27 28 Eigenvalues --- 0.00587 0.01186 0.01622 0.02085 0.02909 Eigenvalues --- 0.03924 0.04389 0.05208 0.05392 0.05687 Eigenvalues --- 0.06263 0.06366 0.06768 0.06938 0.07614 Eigenvalues --- 0.07636 0.07853 0.07920 0.08254 0.08921 Eigenvalues --- 0.09781 0.10163 0.14077 0.14132 0.15421 Eigenvalues --- 0.18141 0.20490 0.31573 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34498 0.34597 0.37521 0.38814 0.41577 Eigenvalues --- 0.41864 0.555391000.000001000.000001000.00000 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 0.01090 0.00108 -0.00257 0.01888 0.00019 R6 R7 R8 R9 R10 1 -0.08223 0.00669 0.00140 0.01090 -0.00257 R11 R12 R13 R14 R15 1 0.00108 0.01888 0.00019 0.00140 0.00669 R16 A1 A2 A3 A4 1 -0.08223 -0.00893 0.00556 -0.01562 0.00195 A5 A6 A7 A8 A9 1 -0.01417 -0.01393 0.00051 -0.03783 0.03327 A10 A11 A12 A13 A14 1 0.02102 0.02724 -0.02217 -0.00652 0.01393 A15 A16 A17 A18 A19 1 0.02752 0.00556 -0.00893 -0.01562 0.00195 A20 A21 A22 A23 A24 1 -0.01417 -0.01393 0.03327 -0.03783 -0.02217 A25 A26 A27 A28 A29 1 -0.00652 0.02752 0.01393 0.00051 0.02724 A30 D1 D2 D3 D4 1 0.02102 -0.05610 0.00261 -0.09630 -0.03759 D5 D6 D7 D8 D9 1 0.19596 0.19035 0.24544 0.13743 0.13182 D10 D11 D12 D13 D14 1 0.18690 -0.14603 -0.13806 -0.14448 -0.17947 D15 D16 D17 D18 D19 1 -0.17150 -0.17792 -0.19021 -0.18224 -0.18866 D20 D21 D22 D23 D24 1 -0.08222 -0.02351 -0.09630 -0.03759 -0.05610 D25 D26 D27 D28 D29 1 0.00261 0.24544 0.19035 0.18690 0.13182 D30 D31 D32 D33 D34 1 -0.08222 -0.02351 -0.14603 -0.19021 -0.17947 D35 D36 D37 D38 D39 1 -0.14448 -0.18866 -0.17792 -0.13806 -0.18224 D40 D41 D42 1 -0.17150 0.19596 0.13743 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04406 0.01090 -0.02101 0.00587 2 R2 0.00414 0.00108 0.00000 0.01186 3 R3 0.00304 -0.00257 -0.00443 0.01622 4 R4 -0.06970 0.01888 0.00000 0.02085 5 R5 0.00000 0.00019 -0.00258 0.02909 6 R6 0.58512 -0.08223 0.00000 0.03924 7 R7 -0.00414 0.00669 0.00000 0.04389 8 R8 -0.00304 0.00140 0.00000 0.05208 9 R9 -0.04406 0.01090 0.00016 0.05392 10 R10 -0.00304 -0.00257 0.00221 0.05687 11 R11 -0.00414 0.00108 -0.00006 0.06263 12 R12 0.06970 0.01888 0.00000 0.06366 13 R13 0.00000 0.00019 0.00000 0.06768 14 R14 0.00304 0.00140 0.00142 0.06938 15 R15 0.00414 0.00669 0.00008 0.07614 16 R16 -0.58512 -0.08223 0.00000 0.07636 17 A1 -0.06298 -0.00893 0.00000 0.07853 18 A2 -0.00058 0.00556 -0.00040 0.07920 19 A3 -0.02439 -0.01562 0.00140 0.08254 20 A4 0.03367 0.00195 0.00000 0.08921 21 A5 -0.01830 -0.01417 0.00000 0.09781 22 A6 -0.01802 -0.01393 -0.00094 0.10163 23 A7 -0.09638 0.00051 0.00009 0.14077 24 A8 0.03716 -0.03783 0.00000 0.14132 25 A9 0.03498 0.03327 -0.00159 0.15421 26 A10 -0.05491 0.02102 0.00000 0.18141 27 A11 0.00053 0.02724 -0.00015 0.20490 28 A12 0.02509 -0.02217 0.00051 0.31573 29 A13 -0.10560 -0.00652 -0.00021 0.34436 30 A14 0.01203 0.01393 0.00000 0.34436 31 A15 -0.05792 0.02752 0.00000 0.34436 32 A16 0.00058 0.00556 -0.00011 0.34439 33 A17 0.06298 -0.00893 0.00000 0.34441 34 A18 0.02439 -0.01562 0.00000 0.34441 35 A19 -0.03367 0.00195 -0.00018 0.34442 36 A20 0.01830 -0.01417 0.00002 0.34498 37 A21 0.01802 -0.01393 0.00000 0.34597 38 A22 -0.03498 0.03327 0.00000 0.37521 39 A23 -0.03716 -0.03783 0.00055 0.38814 40 A24 -0.02509 -0.02217 0.00000 0.41577 41 A25 0.10560 -0.00652 0.00036 0.41864 42 A26 0.05792 0.02752 -0.00007 0.55539 43 A27 -0.01203 0.01393 0.000001000.00000 44 A28 0.09638 0.00051 0.000001000.00000 45 A29 -0.00053 0.02724 0.000001000.00000 46 A30 0.05491 0.02102 0.000001000.00000 47 D1 0.15162 -0.05610 0.000001000.00000 48 D2 0.16289 0.00261 0.000001000.00000 49 D3 -0.01893 -0.09630 0.000001000.00000 50 D4 -0.00765 -0.03759 0.000001000.00000 51 D5 0.06283 0.19596 0.000001000.00000 52 D6 0.16653 0.19035 0.000001000.00000 53 D7 0.00202 0.24544 0.000001000.00000 54 D8 0.05144 0.13743 0.000001000.00000 55 D9 0.15514 0.13182 0.000001000.00000 56 D10 -0.00938 0.18690 0.000001000.00000 57 D11 0.03800 -0.14603 0.000001000.00000 58 D12 0.01945 -0.13806 0.000001000.00000 59 D13 0.03598 -0.14448 0.000001000.00000 60 D14 -0.00072 -0.17947 0.000001000.00000 61 D15 -0.01926 -0.17150 0.000001000.00000 62 D16 -0.00273 -0.17792 0.000001000.00000 63 D17 0.01908 -0.19021 0.000001000.00000 64 D18 0.00053 -0.18224 0.000001000.00000 65 D19 0.01706 -0.18866 0.000001000.00000 66 D20 -0.02266 -0.08222 0.000001000.00000 67 D21 -0.03393 -0.02351 0.000001000.00000 68 D22 0.01893 -0.09630 0.000001000.00000 69 D23 0.00765 -0.03759 0.000001000.00000 70 D24 -0.15162 -0.05610 0.000001000.00000 71 D25 -0.16289 0.00261 0.000001000.00000 72 D26 -0.00202 0.24544 0.000001000.00000 73 D27 -0.16653 0.19035 0.000001000.00000 74 D28 0.00938 0.18690 0.000001000.00000 75 D29 -0.15514 0.13182 0.000001000.00000 76 D30 0.02266 -0.08222 0.000001000.00000 77 D31 0.03393 -0.02351 0.000001000.00000 78 D32 -0.03800 -0.14603 0.000001000.00000 79 D33 -0.01908 -0.19021 0.000001000.00000 80 D34 0.00072 -0.17947 0.000001000.00000 81 D35 -0.03598 -0.14448 0.000001000.00000 82 D36 -0.01706 -0.18866 0.000001000.00000 83 D37 0.00273 -0.17792 0.000001000.00000 84 D38 -0.01945 -0.13806 0.000001000.00000 85 D39 -0.00053 -0.18224 0.000001000.00000 86 D40 0.01926 -0.17150 0.000001000.00000 87 D41 -0.06283 0.19596 0.000001000.00000 88 D42 -0.05144 0.13743 0.000001000.00000 RFO step: Lambda0=2.414900496D-02 Lambda=-1.49159034D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.03363024 RMS(Int)= 0.00067439 Iteration 2 RMS(Cart)= 0.00078852 RMS(Int)= 0.00015487 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00015487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61948 0.00015 0.00000 0.00426 0.00422 2.62370 R2 2.03057 -0.00005 0.00000 0.00051 0.00051 2.03108 R3 2.02675 -0.00001 0.00000 -0.00056 -0.00056 2.02620 R4 2.66887 0.00003 0.00000 0.00626 0.00626 2.67512 R5 2.03519 0.00002 0.00000 0.00007 0.00007 2.03526 R6 3.82998 0.00078 0.00000 -0.03864 -0.03861 3.79137 R7 2.04428 0.00006 0.00000 0.00225 0.00225 2.04653 R8 2.03093 0.00001 0.00000 0.00058 0.00058 2.03151 R9 2.61948 0.00015 0.00000 0.00426 0.00422 2.62370 R10 2.02675 -0.00001 0.00000 -0.00056 -0.00056 2.02620 R11 2.03057 -0.00005 0.00000 0.00051 0.00051 2.03108 R12 2.66887 0.00003 0.00000 0.00626 0.00626 2.67512 R13 2.03519 0.00002 0.00000 0.00007 0.00007 2.03526 R14 2.03093 0.00001 0.00000 0.00058 0.00058 2.03151 R15 2.04428 0.00006 0.00000 0.00225 0.00225 2.04653 R16 3.82998 0.00078 0.00000 -0.03864 -0.03861 3.79137 A1 2.15793 -0.00034 0.00000 -0.00701 -0.00693 2.15100 A2 2.01680 0.00031 0.00000 0.00272 0.00262 2.01943 A3 1.96434 0.00028 0.00000 -0.00603 -0.00613 1.95820 A4 2.09629 0.00061 0.00000 0.00215 0.00164 2.09793 A5 2.04107 -0.00039 0.00000 -0.00516 -0.00501 2.03606 A6 2.03257 0.00004 0.00000 -0.00492 -0.00479 2.02778 A7 1.83765 0.00016 0.00000 0.00549 0.00496 1.84261 A8 1.94655 0.00087 0.00000 -0.01312 -0.01310 1.93346 A9 2.19833 -0.00076 0.00000 0.00821 0.00821 2.20653 A10 1.90777 -0.00095 0.00000 0.00583 0.00605 1.91382 A11 1.55531 0.00003 0.00000 0.01184 0.01191 1.56721 A12 1.95195 0.00023 0.00000 -0.00882 -0.00893 1.94302 A13 1.74925 0.00038 0.00000 0.00397 0.00361 1.75285 A14 1.67462 -0.00012 0.00000 0.00549 0.00552 1.68015 A15 1.78531 -0.00067 0.00000 0.00931 0.00954 1.79485 A16 2.01680 0.00031 0.00000 0.00272 0.00262 2.01943 A17 2.15793 -0.00034 0.00000 -0.00701 -0.00693 2.15100 A18 1.96434 0.00028 0.00000 -0.00603 -0.00613 1.95820 A19 2.09629 0.00061 0.00000 0.00215 0.00164 2.09793 A20 2.04107 -0.00039 0.00000 -0.00516 -0.00501 2.03606 A21 2.03257 0.00004 0.00000 -0.00492 -0.00479 2.02778 A22 2.19833 -0.00076 0.00000 0.00821 0.00821 2.20653 A23 1.94655 0.00087 0.00000 -0.01312 -0.01310 1.93346 A24 1.95195 0.00023 0.00000 -0.00882 -0.00893 1.94302 A25 1.74925 0.00038 0.00000 0.00397 0.00361 1.75285 A26 1.78531 -0.00067 0.00000 0.00931 0.00954 1.79485 A27 1.67462 -0.00012 0.00000 0.00549 0.00552 1.68015 A28 1.83765 0.00016 0.00000 0.00549 0.00496 1.84261 A29 1.55531 0.00003 0.00000 0.01184 0.01191 1.56721 A30 1.90777 -0.00095 0.00000 0.00583 0.00605 1.91382 D1 3.13199 0.00013 0.00000 -0.02306 -0.02322 3.10877 D2 0.50090 -0.00042 0.00000 -0.00501 -0.00506 0.49585 D3 -0.60362 0.00071 0.00000 -0.04407 -0.04408 -0.64770 D4 3.04848 0.00016 0.00000 -0.02602 -0.02592 3.02256 D5 -0.37876 -0.00345 0.00000 0.06274 0.06282 -0.31595 D6 -2.44602 -0.00287 0.00000 0.05937 0.05954 -2.38648 D7 1.37144 -0.00360 0.00000 0.08583 0.08584 1.45728 D8 2.25471 -0.00303 0.00000 0.04469 0.04466 2.29937 D9 0.18745 -0.00245 0.00000 0.04132 0.04138 0.22883 D10 -2.27827 -0.00317 0.00000 0.06778 0.06769 -2.21059 D11 -0.91091 0.00366 0.00000 -0.03495 -0.03474 -0.94565 D12 1.13731 0.00403 0.00000 -0.02989 -0.02979 1.10752 D13 3.13856 0.00414 0.00000 -0.03262 -0.03250 3.10607 D14 1.18220 0.00429 0.00000 -0.04432 -0.04426 1.13794 D15 -3.05276 0.00466 0.00000 -0.03926 -0.03931 -3.09208 D16 -1.05151 0.00477 0.00000 -0.04199 -0.04202 -1.09354 D17 -3.13088 0.00442 0.00000 -0.04856 -0.04846 3.10384 D18 -1.08266 0.00479 0.00000 -0.04349 -0.04352 -1.12618 D19 0.91859 0.00490 0.00000 -0.04622 -0.04622 0.87237 D20 1.17157 0.00086 0.00000 -0.03493 -0.03509 1.13648 D21 -1.45952 0.00031 0.00000 -0.01688 -0.01693 -1.47644 D22 -0.60362 0.00071 0.00000 -0.04407 -0.04408 -0.64770 D23 3.04848 0.00016 0.00000 -0.02602 -0.02592 3.02256 D24 3.13199 0.00013 0.00000 -0.02306 -0.02322 3.10877 D25 0.50090 -0.00042 0.00000 -0.00501 -0.00506 0.49585 D26 1.37144 -0.00360 0.00000 0.08583 0.08584 1.45728 D27 -2.44602 -0.00287 0.00000 0.05937 0.05954 -2.38648 D28 -2.27827 -0.00317 0.00000 0.06778 0.06769 -2.21059 D29 0.18745 -0.00245 0.00000 0.04132 0.04138 0.22883 D30 1.17157 0.00086 0.00000 -0.03493 -0.03509 1.13648 D31 -1.45952 0.00031 0.00000 -0.01688 -0.01693 -1.47644 D32 -0.91091 0.00366 0.00000 -0.03495 -0.03474 -0.94565 D33 -3.13088 0.00442 0.00000 -0.04856 -0.04846 3.10384 D34 1.18220 0.00429 0.00000 -0.04432 -0.04426 1.13794 D35 3.13856 0.00414 0.00000 -0.03262 -0.03250 3.10607 D36 0.91859 0.00490 0.00000 -0.04622 -0.04622 0.87237 D37 -1.05151 0.00477 0.00000 -0.04199 -0.04202 -1.09354 D38 1.13731 0.00403 0.00000 -0.02989 -0.02979 1.10752 D39 -1.08266 0.00479 0.00000 -0.04349 -0.04352 -1.12618 D40 -3.05276 0.00466 0.00000 -0.03926 -0.03931 -3.09208 D41 -0.37876 -0.00345 0.00000 0.06274 0.06282 -0.31595 D42 2.25471 -0.00303 0.00000 0.04469 0.04466 2.29937 Item Value Threshold Converged? Maximum Force 0.004900 0.000450 NO RMS Force 0.002338 0.000300 NO Maximum Displacement 0.121252 0.001800 NO RMS Displacement 0.033705 0.001200 NO Predicted change in Energy= 6.054633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286994 -0.839171 0.243309 2 6 0 0.186288 0.291533 1.042701 3 6 0 0.822615 0.329022 2.306683 4 6 0 1.204890 -1.584225 2.774252 5 6 0 -0.063451 -2.133429 2.642552 6 6 0 -0.694204 -2.173286 1.375853 7 1 0 -0.199779 -0.931705 -0.710466 8 1 0 -0.716034 0.871801 0.947514 9 1 0 -0.715653 -2.053417 3.495891 10 1 0 -0.551139 -2.918858 0.614708 11 1 0 -1.735593 -1.887069 1.456037 12 1 0 1.234128 -1.341278 0.265112 13 1 0 0.168886 0.762802 3.053217 14 1 0 1.851345 0.576878 2.496335 15 1 0 1.879128 -1.770790 1.961695 16 1 0 1.716613 -1.502287 3.715858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388402 0.000000 3 C 2.430859 1.415615 0.000000 4 C 2.793441 2.748506 2.006307 0.000000 5 C 2.748506 2.915875 2.638481 1.388402 0.000000 6 C 2.006307 2.638481 3.070623 2.430859 1.415615 7 H 1.074800 2.172315 3.426062 3.813415 3.564471 8 H 2.104612 1.077013 2.123532 3.613722 3.511470 9 H 3.613722 3.511470 3.075142 2.104612 1.077013 10 H 2.272774 3.321684 3.911355 3.086829 2.228652 11 H 2.580632 2.934413 3.489854 3.236641 2.065083 12 H 1.072218 2.090140 2.669692 2.521043 2.821955 13 H 3.236641 2.065083 1.082977 2.580632 2.934413 14 H 3.086829 2.228652 1.075029 2.272774 3.321684 15 H 2.521043 2.821955 2.375805 1.072218 2.090140 16 H 3.813415 3.564471 2.477640 1.074800 2.172315 6 7 8 9 10 6 C 0.000000 7 H 2.477640 0.000000 8 H 3.075142 2.503607 0.000000 9 H 2.123532 4.383811 3.879578 0.000000 10 H 1.075029 2.414190 3.808811 3.012850 0.000000 11 H 1.082977 2.822265 2.984872 2.286690 1.781952 12 H 2.375805 1.782019 3.027627 3.840146 2.407936 13 H 3.489854 4.143980 2.286690 2.984872 4.474302 14 H 3.911355 4.094692 3.012850 3.808811 4.640325 15 H 2.669692 3.488031 3.840146 3.027627 3.006432 16 H 3.426062 4.857001 4.383811 2.503607 4.094692 11 12 13 14 15 11 H 0.000000 12 H 3.245833 0.000000 13 H 3.633158 3.651769 0.000000 14 H 4.474302 3.006432 1.781952 0.000000 15 H 3.651769 1.865181 3.245833 2.407936 0.000000 16 H 4.143980 3.488031 2.822265 2.414190 1.782019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560951 1.279125 0.541674 2 6 0 -0.560951 1.345703 -0.273532 3 6 0 -1.507140 0.292763 -0.270214 4 6 0 -0.560951 -1.279125 0.541674 5 6 0 0.560951 -1.345703 -0.273532 6 6 0 1.507140 -0.292763 -0.270214 7 1 0 1.324215 2.035699 0.556530 8 1 0 -0.454286 1.885844 -1.199182 9 1 0 0.454286 -1.885844 -1.199182 10 1 0 2.314481 -0.162266 0.427538 11 1 0 1.815877 -0.050482 -1.279580 12 1 0 0.408789 0.838222 1.507128 13 1 0 -1.815877 0.050482 -1.279580 14 1 0 -2.314481 0.162266 0.427538 15 1 0 -0.408789 -0.838222 1.507128 16 1 0 -1.324215 -2.035699 0.556530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6216260 3.9328413 2.6167359 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 232.3654774750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.550540679 A.U. after 12 cycles Convg = 0.7612D-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 0.006229361 0.003277573 -0.002092984 2 6 -0.003198523 -0.000186099 0.005851844 3 6 -0.002876631 0.003339087 0.000005146 4 6 0.002031399 -0.006786306 -0.001935839 5 6 -0.005225077 0.003763998 -0.001743603 6 6 -0.003183451 -0.000765085 0.002950393 7 1 -0.005094903 0.004956941 0.002168925 8 1 -0.003303273 -0.004387534 0.001646385 9 1 0.000140776 0.005730795 -0.000104016 10 1 0.010172126 0.000360640 0.001495674 11 1 -0.002333699 -0.006436896 -0.006229702 12 1 -0.001930670 -0.004139743 -0.004834629 13 1 0.007182738 0.004377281 0.003864796 14 1 0.002927656 -0.005924733 -0.007884517 15 1 0.005012672 0.002830672 0.003331518 16 1 -0.006550500 -0.000010591 0.003510609 ------------------------------------------------------------------- Cartesian Forces: Max 0.010172126 RMS 0.004290177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005088744 RMS 0.002479196 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 27 28 29 Eigenvalues --- 0.00519 0.01164 0.01601 0.02100 0.02923 Eigenvalues --- 0.03923 0.04431 0.05162 0.05435 0.05628 Eigenvalues --- 0.06239 0.06343 0.06823 0.06921 0.07643 Eigenvalues --- 0.07673 0.07848 0.07902 0.08289 0.08962 Eigenvalues --- 0.09782 0.10202 0.13995 0.14038 0.15435 Eigenvalues --- 0.18377 0.20647 0.31458 0.34435 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34442 Eigenvalues --- 0.34498 0.34597 0.37511 0.38755 0.41489 Eigenvalues --- 0.41936 0.552191000.000001000.000001000.00000 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 0.01486 0.00143 -0.00102 0.02091 0.00004 R6 R7 R8 R9 R10 1 -0.10947 0.00772 0.00204 0.01486 -0.00102 R11 R12 R13 R14 R15 1 0.00143 0.02091 0.00004 0.00204 0.00772 R16 A1 A2 A3 A4 1 -0.10947 -0.01761 0.00938 -0.01617 0.00104 A5 A6 A7 A8 A9 1 -0.01679 -0.01459 -0.00175 -0.03527 0.02719 A10 A11 A12 A13 A14 1 0.02230 0.03640 -0.02556 -0.00137 0.01507 A15 A16 A17 A18 A19 1 0.03000 0.00938 -0.01761 -0.01617 0.00104 A20 A21 A22 A23 A24 1 -0.01679 -0.01459 0.02719 -0.03527 -0.02556 A25 A26 A27 A28 A29 1 -0.00137 0.03000 0.01507 -0.00175 0.03640 A30 D1 D2 D3 D4 1 0.02230 -0.06318 0.00215 -0.11162 -0.04629 D5 D6 D7 D8 D9 1 0.20642 0.19937 0.26479 0.14072 0.13367 D10 D11 D12 D13 D14 1 0.19909 -0.13927 -0.12581 -0.13153 -0.17036 D15 D16 D17 D18 D19 1 -0.15690 -0.16262 -0.18048 -0.16702 -0.17274 D20 D21 D22 D23 D24 1 -0.09230 -0.02697 -0.11162 -0.04629 -0.06318 D25 D26 D27 D28 D29 1 0.00215 0.26479 0.19937 0.19909 0.13367 D30 D31 D32 D33 D34 1 -0.09230 -0.02697 -0.13927 -0.18048 -0.17036 D35 D36 D37 D38 D39 1 -0.13153 -0.17274 -0.16262 -0.12581 -0.16702 D40 D41 D42 1 -0.15690 0.20642 0.14072 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04292 0.01486 -0.02198 0.00519 2 R2 0.00414 0.00143 0.00000 0.01164 3 R3 0.00304 -0.00102 -0.00520 0.01601 4 R4 -0.07205 0.02091 0.00000 0.02100 5 R5 0.00000 0.00004 -0.00300 0.02923 6 R6 0.58545 -0.10947 0.00000 0.03923 7 R7 -0.00414 0.00772 0.00000 0.04431 8 R8 -0.00304 0.00204 0.00000 0.05162 9 R9 -0.04292 0.01486 0.00012 0.05435 10 R10 -0.00304 -0.00102 0.00205 0.05628 11 R11 -0.00414 0.00143 0.00016 0.06239 12 R12 0.07205 0.02091 0.00000 0.06343 13 R13 0.00000 0.00004 0.00000 0.06823 14 R14 0.00304 0.00204 0.00211 0.06921 15 R15 0.00414 0.00772 0.00000 0.07643 16 R16 -0.58545 -0.10947 0.00066 0.07673 17 A1 -0.06553 -0.01761 0.00000 0.07848 18 A2 -0.00046 0.00938 -0.00030 0.07902 19 A3 -0.02518 -0.01617 0.00148 0.08289 20 A4 0.03226 0.00104 0.00000 0.08962 21 A5 -0.01682 -0.01679 0.00000 0.09782 22 A6 -0.01889 -0.01459 -0.00074 0.10202 23 A7 -0.09481 -0.00175 0.00012 0.13995 24 A8 0.03653 -0.03527 0.00000 0.14038 25 A9 0.03767 0.02719 -0.00212 0.15435 26 A10 -0.05678 0.02230 0.00000 0.18377 27 A11 0.00070 0.03640 0.00034 0.20647 28 A12 0.02622 -0.02556 -0.00015 0.31458 29 A13 -0.10557 -0.00137 -0.00027 0.34435 30 A14 0.01421 0.01507 0.00000 0.34436 31 A15 -0.06066 0.03000 0.00000 0.34436 32 A16 0.00046 0.00938 -0.00006 0.34439 33 A17 0.06553 -0.01761 0.00000 0.34441 34 A18 0.02518 -0.01617 0.00000 0.34441 35 A19 -0.03226 0.00104 -0.00001 0.34442 36 A20 0.01682 -0.01679 0.00019 0.34498 37 A21 0.01889 -0.01459 0.00000 0.34597 38 A22 -0.03767 0.02719 0.00000 0.37511 39 A23 -0.03653 -0.03527 0.00036 0.38755 40 A24 -0.02622 -0.02556 0.00000 0.41489 41 A25 0.10557 -0.00137 0.00000 0.41936 42 A26 0.06066 0.03000 -0.00225 0.55219 43 A27 -0.01421 0.01507 0.000001000.00000 44 A28 0.09481 -0.00175 0.000001000.00000 45 A29 -0.00070 0.03640 0.000001000.00000 46 A30 0.05678 0.02230 0.000001000.00000 47 D1 0.14905 -0.06318 0.000001000.00000 48 D2 0.16218 0.00215 0.000001000.00000 49 D3 -0.02091 -0.11162 0.000001000.00000 50 D4 -0.00779 -0.04629 0.000001000.00000 51 D5 0.06261 0.20642 0.000001000.00000 52 D6 0.16649 0.19937 0.000001000.00000 53 D7 0.00311 0.26479 0.000001000.00000 54 D8 0.05005 0.14072 0.000001000.00000 55 D9 0.15393 0.13367 0.000001000.00000 56 D10 -0.00945 0.19909 0.000001000.00000 57 D11 0.03979 -0.13927 0.000001000.00000 58 D12 0.02078 -0.12581 0.000001000.00000 59 D13 0.03786 -0.13153 0.000001000.00000 60 D14 -0.00031 -0.17036 0.000001000.00000 61 D15 -0.01932 -0.15690 0.000001000.00000 62 D16 -0.00224 -0.16262 0.000001000.00000 63 D17 0.01982 -0.18048 0.000001000.00000 64 D18 0.00081 -0.16702 0.000001000.00000 65 D19 0.01790 -0.17274 0.000001000.00000 66 D20 -0.01885 -0.09230 0.000001000.00000 67 D21 -0.03197 -0.02697 0.000001000.00000 68 D22 0.02091 -0.11162 0.000001000.00000 69 D23 0.00779 -0.04629 0.000001000.00000 70 D24 -0.14905 -0.06318 0.000001000.00000 71 D25 -0.16218 0.00215 0.000001000.00000 72 D26 -0.00311 0.26479 0.000001000.00000 73 D27 -0.16649 0.19937 0.000001000.00000 74 D28 0.00945 0.19909 0.000001000.00000 75 D29 -0.15393 0.13367 0.000001000.00000 76 D30 0.01885 -0.09230 0.000001000.00000 77 D31 0.03197 -0.02697 0.000001000.00000 78 D32 -0.03979 -0.13927 0.000001000.00000 79 D33 -0.01982 -0.18048 0.000001000.00000 80 D34 0.00031 -0.17036 0.000001000.00000 81 D35 -0.03786 -0.13153 0.000001000.00000 82 D36 -0.01790 -0.17274 0.000001000.00000 83 D37 0.00224 -0.16262 0.000001000.00000 84 D38 -0.02078 -0.12581 0.000001000.00000 85 D39 -0.00081 -0.16702 0.000001000.00000 86 D40 0.01932 -0.15690 0.000001000.00000 87 D41 -0.06261 0.20642 0.000001000.00000 88 D42 -0.05005 0.14072 0.000001000.00000 RFO step: Lambda0=2.472244505D-02 Lambda=-2.00294797D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.257 Iteration 1 RMS(Cart)= 0.03312792 RMS(Int)= 0.00066160 Iteration 2 RMS(Cart)= 0.00076811 RMS(Int)= 0.00016596 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00016596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62370 0.00054 0.00000 0.00567 0.00562 2.62932 R2 2.03108 -0.00004 0.00000 0.00065 0.00065 2.03172 R3 2.02620 0.00013 0.00000 0.00009 0.00009 2.02629 R4 2.67512 0.00028 0.00000 0.00682 0.00682 2.68195 R5 2.03526 0.00026 0.00000 -0.00004 -0.00004 2.03522 R6 3.79137 0.00008 0.00000 -0.04969 -0.04964 3.74173 R7 2.04653 0.00008 0.00000 0.00256 0.00256 2.04909 R8 2.03151 0.00004 0.00000 0.00082 0.00082 2.03233 R9 2.62370 0.00054 0.00000 0.00567 0.00562 2.62932 R10 2.02620 0.00013 0.00000 0.00009 0.00009 2.02629 R11 2.03108 -0.00004 0.00000 0.00065 0.00065 2.03172 R12 2.67512 0.00028 0.00000 0.00682 0.00682 2.68195 R13 2.03526 0.00026 0.00000 -0.00004 -0.00004 2.03522 R14 2.03151 0.00004 0.00000 0.00082 0.00082 2.03233 R15 2.04653 0.00008 0.00000 0.00256 0.00256 2.04909 R16 3.79137 0.00008 0.00000 -0.04969 -0.04964 3.74173 A1 2.15100 -0.00027 0.00000 -0.01054 -0.01046 2.14054 A2 2.01943 0.00028 0.00000 0.00400 0.00387 2.02330 A3 1.95820 0.00035 0.00000 -0.00623 -0.00635 1.95185 A4 2.09793 0.00015 0.00000 0.00205 0.00147 2.09940 A5 2.03606 -0.00020 0.00000 -0.00592 -0.00576 2.03029 A6 2.02778 0.00039 0.00000 -0.00512 -0.00497 2.02280 A7 1.84261 0.00012 0.00000 0.00510 0.00458 1.84719 A8 1.93346 0.00108 0.00000 -0.01181 -0.01181 1.92165 A9 2.20653 -0.00091 0.00000 0.00506 0.00504 2.21157 A10 1.91382 -0.00109 0.00000 0.00657 0.00679 1.92061 A11 1.56721 0.00003 0.00000 0.01502 0.01509 1.58231 A12 1.94302 0.00028 0.00000 -0.01008 -0.01023 1.93278 A13 1.75285 0.00049 0.00000 0.00648 0.00610 1.75895 A14 1.68015 0.00001 0.00000 0.00574 0.00578 1.68593 A15 1.79485 -0.00107 0.00000 0.01031 0.01056 1.80542 A16 2.01943 0.00028 0.00000 0.00400 0.00387 2.02330 A17 2.15100 -0.00027 0.00000 -0.01054 -0.01046 2.14054 A18 1.95820 0.00035 0.00000 -0.00623 -0.00635 1.95185 A19 2.09793 0.00015 0.00000 0.00205 0.00147 2.09940 A20 2.03606 -0.00020 0.00000 -0.00592 -0.00576 2.03029 A21 2.02778 0.00039 0.00000 -0.00512 -0.00497 2.02280 A22 2.20653 -0.00091 0.00000 0.00506 0.00504 2.21157 A23 1.93346 0.00108 0.00000 -0.01181 -0.01181 1.92165 A24 1.94302 0.00028 0.00000 -0.01008 -0.01023 1.93278 A25 1.75285 0.00049 0.00000 0.00648 0.00610 1.75895 A26 1.79485 -0.00107 0.00000 0.01031 0.01056 1.80542 A27 1.68015 0.00001 0.00000 0.00574 0.00578 1.68593 A28 1.84261 0.00012 0.00000 0.00510 0.00458 1.84719 A29 1.56721 0.00003 0.00000 0.01502 0.01509 1.58231 A30 1.91382 -0.00109 0.00000 0.00657 0.00679 1.92061 D1 3.10877 0.00048 0.00000 -0.02495 -0.02512 3.08365 D2 0.49585 -0.00031 0.00000 -0.00530 -0.00536 0.49048 D3 -0.64770 0.00125 0.00000 -0.04952 -0.04953 -0.69723 D4 3.02256 0.00046 0.00000 -0.02987 -0.02977 2.99279 D5 -0.31595 -0.00393 0.00000 0.06547 0.06557 -0.25038 D6 -2.38648 -0.00327 0.00000 0.06086 0.06104 -2.32544 D7 1.45728 -0.00419 0.00000 0.09159 0.09158 1.54886 D8 2.29937 -0.00331 0.00000 0.04567 0.04565 2.34502 D9 0.22883 -0.00265 0.00000 0.04105 0.04113 0.26996 D10 -2.21059 -0.00357 0.00000 0.07178 0.07167 -2.13892 D11 -0.94565 0.00364 0.00000 -0.03089 -0.03065 -0.97630 D12 1.10752 0.00403 0.00000 -0.02379 -0.02367 1.08386 D13 3.10607 0.00416 0.00000 -0.02628 -0.02614 3.07992 D14 1.13794 0.00441 0.00000 -0.03855 -0.03848 1.09945 D15 -3.09208 0.00480 0.00000 -0.03144 -0.03150 -3.12358 D16 -1.09354 0.00494 0.00000 -0.03394 -0.03398 -1.12751 D17 3.10384 0.00456 0.00000 -0.04261 -0.04251 3.06133 D18 -1.12618 0.00496 0.00000 -0.03550 -0.03553 -1.16170 D19 0.87237 0.00509 0.00000 -0.03800 -0.03800 0.83436 D20 1.13648 0.00160 0.00000 -0.03831 -0.03844 1.09804 D21 -1.47644 0.00081 0.00000 -0.01866 -0.01868 -1.49513 D22 -0.64770 0.00125 0.00000 -0.04952 -0.04953 -0.69723 D23 3.02256 0.00046 0.00000 -0.02987 -0.02977 2.99279 D24 3.10877 0.00048 0.00000 -0.02495 -0.02512 3.08365 D25 0.49585 -0.00031 0.00000 -0.00530 -0.00536 0.49048 D26 1.45728 -0.00419 0.00000 0.09159 0.09158 1.54886 D27 -2.38648 -0.00327 0.00000 0.06086 0.06104 -2.32544 D28 -2.21059 -0.00357 0.00000 0.07178 0.07167 -2.13892 D29 0.22883 -0.00265 0.00000 0.04105 0.04113 0.26996 D30 1.13648 0.00160 0.00000 -0.03831 -0.03844 1.09804 D31 -1.47644 0.00081 0.00000 -0.01866 -0.01868 -1.49513 D32 -0.94565 0.00364 0.00000 -0.03089 -0.03065 -0.97630 D33 3.10384 0.00456 0.00000 -0.04261 -0.04251 3.06133 D34 1.13794 0.00441 0.00000 -0.03855 -0.03848 1.09945 D35 3.10607 0.00416 0.00000 -0.02628 -0.02614 3.07992 D36 0.87237 0.00509 0.00000 -0.03800 -0.03800 0.83436 D37 -1.09354 0.00494 0.00000 -0.03394 -0.03398 -1.12751 D38 1.10752 0.00403 0.00000 -0.02379 -0.02367 1.08386 D39 -1.12618 0.00496 0.00000 -0.03550 -0.03553 -1.16170 D40 -3.09208 0.00480 0.00000 -0.03144 -0.03150 -3.12358 D41 -0.31595 -0.00393 0.00000 0.06547 0.06557 -0.25038 D42 2.29937 -0.00331 0.00000 0.04567 0.04565 2.34502 Item Value Threshold Converged? Maximum Force 0.005089 0.000450 NO RMS Force 0.002479 0.000300 NO Maximum Displacement 0.117283 0.001800 NO RMS Displacement 0.033216 0.001200 NO Predicted change in Energy= 6.120698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288224 -0.860271 0.245052 2 6 0 0.208348 0.285569 1.030286 3 6 0 0.809618 0.315872 2.315492 4 6 0 1.216835 -1.568720 2.766083 5 6 0 -0.042291 -2.145823 2.633889 6 6 0 -0.697717 -2.153123 1.375095 7 1 0 -0.196756 -0.943198 -0.710902 8 1 0 -0.678430 0.885106 0.911565 9 1 0 -0.683474 -2.096362 3.497806 10 1 0 -0.613202 -2.904778 0.610577 11 1 0 -1.728333 -1.836147 1.489698 12 1 0 1.228773 -1.374927 0.261030 13 1 0 0.118213 0.730319 3.040729 14 1 0 1.820296 0.602347 2.545877 15 1 0 1.899893 -1.743686 1.958262 16 1 0 1.725036 -1.495656 3.710712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391374 0.000000 3 C 2.437598 1.419224 0.000000 4 C 2.778455 2.732842 1.980036 0.000000 5 C 2.732842 2.923359 2.624322 1.391374 0.000000 6 C 1.980036 2.624322 3.041766 2.437598 1.419224 7 H 1.075142 2.169265 3.428863 3.805120 3.557779 8 H 2.103568 1.076994 2.123517 3.612828 3.543671 9 H 3.612828 3.543671 3.073445 2.103568 1.076994 10 H 2.264108 3.321056 3.911999 3.127346 2.235116 11 H 2.562807 2.909205 3.428456 3.220976 2.061021 12 H 1.072267 2.095296 2.693567 2.512566 2.800061 13 H 3.220976 2.061021 1.084332 2.562807 2.909205 14 H 3.127346 2.235116 1.075461 2.264108 3.321056 15 H 2.512566 2.800061 2.357561 1.072267 2.095296 16 H 3.805120 3.557779 2.462978 1.075142 2.169265 6 7 8 9 10 6 C 0.000000 7 H 2.462978 0.000000 8 H 3.073445 2.491405 0.000000 9 H 2.123517 4.390888 3.946875 0.000000 10 H 1.075461 2.401569 3.802376 2.999094 0.000000 11 H 1.084332 2.825902 2.973508 2.278583 1.777172 12 H 2.357561 1.778531 3.027931 3.828038 2.419814 13 H 3.428456 4.120023 2.278583 2.973508 4.433344 14 H 3.911999 4.130837 2.999094 3.802376 4.686921 15 H 2.693567 3.487285 3.828038 3.027931 3.078967 16 H 3.428863 4.852748 4.390888 2.491405 4.130837 11 12 13 14 15 11 H 0.000000 12 H 3.235247 0.000000 13 H 3.521672 3.659525 0.000000 14 H 4.433344 3.078967 1.777172 0.000000 15 H 3.659525 1.861984 3.235247 2.419814 0.000000 16 H 4.120023 3.487285 2.825902 2.401569 1.778531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568763 1.267463 0.544356 2 6 0 -0.568763 1.346483 -0.252960 3 6 0 -1.496231 0.272723 -0.285207 4 6 0 -0.568763 -1.267463 0.544356 5 6 0 0.568763 -1.346483 -0.252960 6 6 0 1.496231 -0.272723 -0.285207 7 1 0 1.321745 2.034768 0.558183 8 1 0 -0.475768 1.915228 -1.162792 9 1 0 0.475768 -1.915228 -1.162792 10 1 0 2.339743 -0.131943 0.366931 11 1 0 1.760402 -0.039113 -1.310593 12 1 0 0.433734 0.823784 1.511141 13 1 0 -1.760402 0.039113 -1.310593 14 1 0 -2.339743 0.131943 0.366931 15 1 0 -0.433734 -0.823784 1.511141 16 1 0 -1.321745 -2.034768 0.558183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6223212 3.9750983 2.6336652 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 232.7666386158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.544477425 A.U. after 11 cycles Convg = 0.3763D-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 0.007196565 0.002686698 -0.001858516 2 6 -0.004452438 0.000551928 0.005636066 3 6 -0.002287023 0.002969473 0.000536939 4 6 0.002620778 -0.006856585 -0.002929461 5 6 -0.006033049 0.003901751 -0.000522230 6 6 -0.003085965 -0.000687312 0.002083500 7 1 -0.004924388 0.005014755 0.002110608 8 1 -0.004123905 -0.004731034 0.001919119 9 1 -0.000177652 0.006558107 0.000178776 10 1 0.010906299 0.000089611 0.000994256 11 1 -0.002782116 -0.006483414 -0.006315161 12 1 -0.002037721 -0.004326460 -0.004476462 13 1 0.007085447 0.004655587 0.004216401 14 1 0.003735980 -0.006308875 -0.008135384 15 1 0.004834271 0.003138634 0.003112568 16 1 -0.006475081 -0.000172864 0.003448982 ------------------------------------------------------------------- Cartesian Forces: Max 0.010906299 RMS 0.004463403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005147627 RMS 0.002609180 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 28 29 30 Eigenvalues --- 0.00429 0.01142 0.01568 0.02117 0.02937 Eigenvalues --- 0.03918 0.04468 0.05117 0.05479 0.05572 Eigenvalues --- 0.06214 0.06326 0.06884 0.06891 0.07660 Eigenvalues --- 0.07723 0.07853 0.07895 0.08335 0.09016 Eigenvalues --- 0.09786 0.10250 0.13909 0.13936 0.15460 Eigenvalues --- 0.18609 0.20809 0.31334 0.34435 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34498 0.34597 0.37516 0.38706 0.41393 Eigenvalues --- 0.42008 0.548501000.000001000.000001000.00000 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 0.01979 0.00186 0.00053 0.02373 0.00017 R6 R7 R8 R9 R10 1 -0.14368 0.00867 0.00294 0.01979 0.00053 R11 R12 R13 R14 R15 1 0.00186 0.02373 0.00017 0.00294 0.00867 R16 A1 A2 A3 A4 1 -0.14368 -0.02781 0.01220 -0.01811 -0.00343 A5 A6 A7 A8 A9 1 -0.01858 -0.01395 0.00021 -0.03396 0.01871 A10 A11 A12 A13 A14 1 0.02373 0.04532 -0.02892 0.00750 0.01684 A15 A16 A17 A18 A19 1 0.03370 0.01220 -0.02781 -0.01811 -0.00343 A20 A21 A22 A23 A24 1 -0.01858 -0.01395 0.01871 -0.03396 -0.02892 A25 A26 A27 A28 A29 1 0.00750 0.03370 0.01684 0.00021 0.04532 A30 D1 D2 D3 D4 1 0.02373 -0.07068 0.00282 -0.13345 -0.05995 D5 D6 D7 D8 D9 1 0.21732 0.20688 0.28652 0.14272 0.13227 D10 D11 D12 D13 D14 1 0.21191 -0.12817 -0.10902 -0.11489 -0.15588 D15 D16 D17 D18 D19 1 -0.13673 -0.14261 -0.16507 -0.14592 -0.15179 D20 D21 D22 D23 D24 1 -0.10623 -0.03272 -0.13345 -0.05995 -0.07068 D25 D26 D27 D28 D29 1 0.00282 0.28652 0.20688 0.21191 0.13227 D30 D31 D32 D33 D34 1 -0.10623 -0.03272 -0.12817 -0.16507 -0.15588 D35 D36 D37 D38 D39 1 -0.11489 -0.15179 -0.14261 -0.10902 -0.14592 D40 D41 D42 1 -0.13673 0.21732 0.14272 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04188 0.01979 -0.02232 0.00429 2 R2 0.00415 0.00186 0.00000 0.01142 3 R3 0.00305 0.00053 -0.00654 0.01568 4 R4 -0.07450 0.02373 0.00000 0.02117 5 R5 0.00000 0.00017 -0.00372 0.02937 6 R6 0.58569 -0.14368 0.00000 0.03918 7 R7 -0.00415 0.00867 0.00000 0.04468 8 R8 -0.00305 0.00294 0.00000 0.05117 9 R9 -0.04188 0.01979 -0.00005 0.05479 10 R10 -0.00305 0.00053 0.00188 0.05572 11 R11 -0.00415 0.00186 0.00014 0.06214 12 R12 0.07450 0.02373 0.00000 0.06326 13 R13 0.00000 0.00017 0.00000 0.06884 14 R14 0.00305 0.00294 0.00263 0.06891 15 R15 0.00415 0.00867 0.00000 0.07660 16 R16 -0.58569 -0.14368 0.00115 0.07723 17 A1 -0.06840 -0.02781 0.00000 0.07853 18 A2 -0.00050 0.01220 0.00016 0.07895 19 A3 -0.02610 -0.01811 0.00146 0.08335 20 A4 0.03043 -0.00343 0.00000 0.09016 21 A5 -0.01510 -0.01858 0.00000 0.09786 22 A6 -0.01972 -0.01395 -0.00059 0.10250 23 A7 -0.09300 0.00021 0.00033 0.13909 24 A8 0.03595 -0.03396 0.00000 0.13936 25 A9 0.04059 0.01871 -0.00221 0.15460 26 A10 -0.05868 0.02373 0.00000 0.18609 27 A11 0.00056 0.04532 0.00070 0.20809 28 A12 0.02767 -0.02892 -0.00098 0.31334 29 A13 -0.10568 0.00750 -0.00031 0.34435 30 A14 0.01652 0.01684 0.00000 0.34436 31 A15 -0.06365 0.03370 0.00000 0.34436 32 A16 0.00050 0.01220 0.00001 0.34438 33 A17 0.06840 -0.02781 0.00000 0.34441 34 A18 0.02610 -0.01811 0.00000 0.34441 35 A19 -0.03043 -0.00343 0.00009 0.34442 36 A20 0.01510 -0.01858 0.00032 0.34498 37 A21 0.01972 -0.01395 0.00000 0.34597 38 A22 -0.04059 0.01871 0.00000 0.37516 39 A23 -0.03595 -0.03396 0.00010 0.38706 40 A24 -0.02767 -0.02892 0.00000 0.41393 41 A25 0.10568 0.00750 -0.00040 0.42008 42 A26 0.06365 0.03370 -0.00481 0.54850 43 A27 -0.01652 0.01684 0.000001000.00000 44 A28 0.09300 0.00021 0.000001000.00000 45 A29 -0.00056 0.04532 0.000001000.00000 46 A30 0.05868 0.02373 0.000001000.00000 47 D1 0.14612 -0.07068 0.000001000.00000 48 D2 0.16127 0.00282 0.000001000.00000 49 D3 -0.02305 -0.13345 0.000001000.00000 50 D4 -0.00790 -0.05995 0.000001000.00000 51 D5 0.06225 0.21732 0.000001000.00000 52 D6 0.16647 0.20688 0.000001000.00000 53 D7 0.00451 0.28652 0.000001000.00000 54 D8 0.04845 0.14272 0.000001000.00000 55 D9 0.15267 0.13227 0.000001000.00000 56 D10 -0.00929 0.21191 0.000001000.00000 57 D11 0.04162 -0.12817 0.000001000.00000 58 D12 0.02216 -0.10902 0.000001000.00000 59 D13 0.03992 -0.11489 0.000001000.00000 60 D14 0.00011 -0.15588 0.000001000.00000 61 D15 -0.01936 -0.13673 0.000001000.00000 62 D16 -0.00160 -0.14261 0.000001000.00000 63 D17 0.02057 -0.16507 0.000001000.00000 64 D18 0.00111 -0.14592 0.000001000.00000 65 D19 0.01887 -0.15179 0.000001000.00000 66 D20 -0.01504 -0.10623 0.000001000.00000 67 D21 -0.03019 -0.03272 0.000001000.00000 68 D22 0.02305 -0.13345 0.000001000.00000 69 D23 0.00790 -0.05995 0.000001000.00000 70 D24 -0.14612 -0.07068 0.000001000.00000 71 D25 -0.16127 0.00282 0.000001000.00000 72 D26 -0.00451 0.28652 0.000001000.00000 73 D27 -0.16647 0.20688 0.000001000.00000 74 D28 0.00929 0.21191 0.000001000.00000 75 D29 -0.15267 0.13227 0.000001000.00000 76 D30 0.01504 -0.10623 0.000001000.00000 77 D31 0.03019 -0.03272 0.000001000.00000 78 D32 -0.04162 -0.12817 0.000001000.00000 79 D33 -0.02057 -0.16507 0.000001000.00000 80 D34 -0.00011 -0.15588 0.000001000.00000 81 D35 -0.03992 -0.11489 0.000001000.00000 82 D36 -0.01887 -0.15179 0.000001000.00000 83 D37 0.00160 -0.14261 0.000001000.00000 84 D38 -0.02216 -0.10902 0.000001000.00000 85 D39 -0.00111 -0.14592 0.000001000.00000 86 D40 0.01936 -0.13673 0.000001000.00000 87 D41 -0.06225 0.21732 0.000001000.00000 88 D42 -0.04845 0.14272 0.000001000.00000 RFO step: Lambda0=2.456877687D-02 Lambda=-2.99820172D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.258 Iteration 1 RMS(Cart)= 0.03187612 RMS(Int)= 0.00062047 Iteration 2 RMS(Cart)= 0.00071963 RMS(Int)= 0.00017390 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00017390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62932 0.00098 0.00000 0.00729 0.00723 2.63655 R2 2.03172 -0.00004 0.00000 0.00080 0.00080 2.03253 R3 2.02629 0.00022 0.00000 0.00072 0.00072 2.02701 R4 2.68195 0.00060 0.00000 0.00755 0.00755 2.68949 R5 2.03522 0.00055 0.00000 -0.00002 -0.00002 2.03520 R6 3.74173 -0.00063 0.00000 -0.06276 -0.06272 3.67901 R7 2.04909 0.00008 0.00000 0.00278 0.00278 2.05187 R8 2.03233 0.00009 0.00000 0.00113 0.00113 2.03345 R9 2.62932 0.00098 0.00000 0.00729 0.00723 2.63655 R10 2.02629 0.00022 0.00000 0.00072 0.00072 2.02701 R11 2.03172 -0.00004 0.00000 0.00080 0.00080 2.03253 R12 2.68195 0.00060 0.00000 0.00755 0.00755 2.68949 R13 2.03522 0.00055 0.00000 -0.00002 -0.00002 2.03520 R14 2.03233 0.00009 0.00000 0.00113 0.00113 2.03345 R15 2.04909 0.00008 0.00000 0.00278 0.00278 2.05187 R16 3.74173 -0.00063 0.00000 -0.06276 -0.06272 3.67901 A1 2.14054 -0.00019 0.00000 -0.01442 -0.01439 2.12615 A2 2.02330 0.00022 0.00000 0.00462 0.00443 2.02773 A3 1.95185 0.00041 0.00000 -0.00705 -0.00721 1.94464 A4 2.09940 -0.00048 0.00000 0.00058 -0.00003 2.09937 A5 2.03029 0.00009 0.00000 -0.00622 -0.00607 2.02422 A6 2.02280 0.00079 0.00000 -0.00473 -0.00459 2.01821 A7 1.84719 0.00025 0.00000 0.00680 0.00631 1.85350 A8 1.92165 0.00120 0.00000 -0.01103 -0.01108 1.91057 A9 2.21157 -0.00104 0.00000 0.00092 0.00084 2.21242 A10 1.92061 -0.00131 0.00000 0.00724 0.00747 1.92808 A11 1.58231 -0.00004 0.00000 0.01768 0.01777 1.60008 A12 1.93278 0.00038 0.00000 -0.01120 -0.01142 1.92136 A13 1.75895 0.00064 0.00000 0.01065 0.01028 1.76923 A14 1.68593 0.00014 0.00000 0.00625 0.00627 1.69219 A15 1.80542 -0.00147 0.00000 0.01167 0.01195 1.81737 A16 2.02330 0.00022 0.00000 0.00462 0.00443 2.02773 A17 2.14054 -0.00019 0.00000 -0.01442 -0.01439 2.12615 A18 1.95185 0.00041 0.00000 -0.00705 -0.00721 1.94464 A19 2.09940 -0.00048 0.00000 0.00058 -0.00003 2.09937 A20 2.03029 0.00009 0.00000 -0.00622 -0.00607 2.02422 A21 2.02280 0.00079 0.00000 -0.00473 -0.00459 2.01821 A22 2.21157 -0.00104 0.00000 0.00092 0.00084 2.21242 A23 1.92165 0.00120 0.00000 -0.01103 -0.01108 1.91057 A24 1.93278 0.00038 0.00000 -0.01120 -0.01142 1.92136 A25 1.75895 0.00064 0.00000 0.01065 0.01028 1.76923 A26 1.80542 -0.00147 0.00000 0.01167 0.01195 1.81737 A27 1.68593 0.00014 0.00000 0.00625 0.00627 1.69219 A28 1.84719 0.00025 0.00000 0.00680 0.00631 1.85350 A29 1.58231 -0.00004 0.00000 0.01768 0.01777 1.60008 A30 1.92061 -0.00131 0.00000 0.00724 0.00747 1.92808 D1 3.08365 0.00083 0.00000 -0.02684 -0.02703 3.05662 D2 0.49048 -0.00019 0.00000 -0.00538 -0.00547 0.48501 D3 -0.69723 0.00174 0.00000 -0.05751 -0.05750 -0.75473 D4 2.99279 0.00071 0.00000 -0.03605 -0.03594 2.95685 D5 -0.25038 -0.00444 0.00000 0.06710 0.06720 -0.18317 D6 -2.32544 -0.00367 0.00000 0.06039 0.06059 -2.26485 D7 1.54886 -0.00477 0.00000 0.09672 0.09668 1.64554 D8 2.34502 -0.00363 0.00000 0.04527 0.04527 2.39029 D9 0.26996 -0.00285 0.00000 0.03856 0.03866 0.30862 D10 -2.13892 -0.00395 0.00000 0.07489 0.07474 -2.06418 D11 -0.97630 0.00354 0.00000 -0.02396 -0.02369 -0.99999 D12 1.08386 0.00395 0.00000 -0.01493 -0.01479 1.06906 D13 3.07992 0.00409 0.00000 -0.01765 -0.01752 3.06241 D14 1.09945 0.00442 0.00000 -0.02935 -0.02927 1.07018 D15 -3.12358 0.00483 0.00000 -0.02032 -0.02037 3.13923 D16 -1.12751 0.00497 0.00000 -0.02304 -0.02309 -1.15061 D17 3.06133 0.00460 0.00000 -0.03317 -0.03308 3.02826 D18 -1.16170 0.00502 0.00000 -0.02414 -0.02417 -1.18588 D19 0.83436 0.00515 0.00000 -0.02687 -0.02690 0.80747 D20 1.09804 0.00231 0.00000 -0.04312 -0.04321 1.05483 D21 -1.49513 0.00129 0.00000 -0.02166 -0.02165 -1.51678 D22 -0.69723 0.00174 0.00000 -0.05751 -0.05750 -0.75473 D23 2.99279 0.00071 0.00000 -0.03605 -0.03594 2.95685 D24 3.08365 0.00083 0.00000 -0.02684 -0.02703 3.05662 D25 0.49048 -0.00019 0.00000 -0.00538 -0.00547 0.48501 D26 1.54886 -0.00477 0.00000 0.09672 0.09668 1.64554 D27 -2.32544 -0.00367 0.00000 0.06039 0.06059 -2.26485 D28 -2.13892 -0.00395 0.00000 0.07489 0.07474 -2.06418 D29 0.26996 -0.00285 0.00000 0.03856 0.03866 0.30862 D30 1.09804 0.00231 0.00000 -0.04312 -0.04321 1.05483 D31 -1.49513 0.00129 0.00000 -0.02166 -0.02165 -1.51678 D32 -0.97630 0.00354 0.00000 -0.02396 -0.02369 -0.99999 D33 3.06133 0.00460 0.00000 -0.03317 -0.03308 3.02826 D34 1.09945 0.00442 0.00000 -0.02935 -0.02927 1.07018 D35 3.07992 0.00409 0.00000 -0.01765 -0.01752 3.06241 D36 0.83436 0.00515 0.00000 -0.02687 -0.02690 0.80747 D37 -1.12751 0.00497 0.00000 -0.02304 -0.02309 -1.15061 D38 1.08386 0.00395 0.00000 -0.01493 -0.01479 1.06906 D39 -1.16170 0.00502 0.00000 -0.02414 -0.02417 -1.18588 D40 -3.12358 0.00483 0.00000 -0.02032 -0.02037 3.13923 D41 -0.25038 -0.00444 0.00000 0.06710 0.06720 -0.18317 D42 2.34502 -0.00363 0.00000 0.04527 0.04527 2.39029 Item Value Threshold Converged? Maximum Force 0.005148 0.000450 NO RMS Force 0.002609 0.000300 NO Maximum Displacement 0.105203 0.001800 NO RMS Displacement 0.031979 0.001200 NO Predicted change in Energy= 5.829555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283716 -0.882535 0.248016 2 6 0 0.231986 0.279023 1.019181 3 6 0 0.799959 0.300157 2.323984 4 6 0 1.226282 -1.548554 2.760710 5 6 0 -0.021037 -2.158344 2.623099 6 6 0 -0.698107 -2.133140 1.371503 7 1 0 -0.203646 -0.950428 -0.708391 8 1 0 -0.636663 0.900061 0.879012 9 1 0 -0.652912 -2.142040 3.495083 10 1 0 -0.668873 -2.890944 0.608106 11 1 0 -1.718119 -1.791265 1.518691 12 1 0 1.217149 -1.410991 0.250409 13 1 0 0.075579 0.699207 3.027547 14 1 0 1.790875 0.624656 2.589848 15 1 0 1.924032 -1.712938 1.962780 16 1 0 1.724814 -1.485405 3.711669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395201 0.000000 3 C 2.444363 1.423219 0.000000 4 C 2.765076 2.713224 1.946847 0.000000 5 C 2.713224 2.928708 2.609163 1.395201 0.000000 6 C 1.946847 2.609163 3.012035 2.444363 1.423219 7 H 1.075567 2.164678 3.430231 3.799619 3.548413 8 H 2.103069 1.076981 2.124079 3.606531 3.574168 9 H 3.606531 3.574168 3.073537 2.103069 1.076981 10 H 2.251843 3.321027 3.909582 3.166595 2.239775 11 H 2.539241 2.887648 3.370943 3.204842 2.057802 12 H 1.072646 2.101833 2.720623 2.514085 2.778723 13 H 3.204842 2.057802 1.085802 2.539241 2.887648 14 H 3.166595 2.239775 1.076056 2.251843 3.321027 15 H 2.514085 2.778723 2.333786 1.072646 2.101833 16 H 3.799619 3.548413 2.443206 1.075567 2.164678 6 7 8 9 10 6 C 0.000000 7 H 2.443206 0.000000 8 H 3.073537 2.476219 0.000000 9 H 2.124079 4.392148 4.012289 0.000000 10 H 1.076056 2.390649 3.800809 2.982574 0.000000 11 H 1.085802 2.821441 2.970180 2.272407 1.771829 12 H 2.333786 1.774844 3.028650 3.815688 2.423899 13 H 3.370943 4.093469 2.272407 2.970180 4.392844 14 H 3.909582 4.163818 2.982574 3.800809 4.726214 15 H 2.720623 3.499084 3.815688 3.028650 3.153728 16 H 3.430231 4.852019 4.392148 2.476219 4.163818 11 12 13 14 15 11 H 0.000000 12 H 3.220085 0.000000 13 H 3.420006 3.669961 0.000000 14 H 4.392844 3.153728 1.771829 0.000000 15 H 3.669961 1.876985 3.220085 2.423899 0.000000 16 H 4.093469 3.499084 2.821441 2.390649 1.774844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578840 1.255530 0.542147 2 6 0 -0.578840 1.345094 -0.231378 3 6 0 -1.485173 0.249698 -0.296341 4 6 0 -0.578840 -1.255530 0.542147 5 6 0 0.578840 -1.345094 -0.231378 6 6 0 1.485173 -0.249698 -0.296341 7 1 0 1.318258 2.036595 0.548799 8 1 0 -0.504237 1.941742 -1.124873 9 1 0 0.504237 -1.941742 -1.124873 10 1 0 2.360925 -0.101524 0.311113 11 1 0 1.709790 -0.026983 -1.335048 12 1 0 0.466079 0.814579 1.513443 13 1 0 -1.709790 0.026983 -1.335048 14 1 0 -2.360925 0.101524 0.311113 15 1 0 -0.466079 -0.814579 1.513443 16 1 0 -1.318258 -2.036595 0.548799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6242506 4.0301176 2.6505067 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 233.2605150819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.538723799 A.U. after 11 cycles Convg = 0.4142D-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 0.008196523 0.001761609 -0.001679624 2 6 -0.005800336 0.001409552 0.005340267 3 6 -0.001637602 0.002551241 0.001336477 4 6 0.003461996 -0.006713530 -0.004006306 5 6 -0.006896171 0.003983251 0.000851896 6 6 -0.003118965 -0.000530903 0.000983330 7 1 -0.004634231 0.004896451 0.002032386 8 1 -0.004895486 -0.004923224 0.002157181 9 1 -0.000542744 0.007233096 0.000495077 10 1 0.011399024 -0.000214869 0.000461728 11 1 -0.003159805 -0.006338882 -0.006311011 12 1 -0.001977690 -0.004426922 -0.003880348 13 1 0.006841106 0.004775261 0.004515619 14 1 0.004486701 -0.006532545 -0.008209292 15 1 0.004509091 0.003351717 0.002645769 16 1 -0.006231410 -0.000281302 0.003266852 ------------------------------------------------------------------- Cartesian Forces: Max 0.011399024 RMS 0.004607197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005335213 RMS 0.002720309 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 29 30 31 Eigenvalues --- 0.00282 0.01120 0.01541 0.02137 0.02959 Eigenvalues --- 0.03903 0.04496 0.05073 0.05484 0.05544 Eigenvalues --- 0.06188 0.06310 0.06847 0.06945 0.07699 Eigenvalues --- 0.07753 0.07884 0.07914 0.08406 0.09095 Eigenvalues --- 0.09806 0.10319 0.13815 0.13822 0.15499 Eigenvalues --- 0.18836 0.20972 0.31202 0.34435 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34498 0.34597 0.37549 0.38674 0.41288 Eigenvalues --- 0.42076 0.544321000.000001000.000001000.00000 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 0.02623 0.00242 0.00362 0.02628 -0.00020 R6 R7 R8 R9 R10 1 -0.17578 0.00989 0.00394 0.02623 0.00362 R11 R12 R13 R14 R15 1 0.00242 0.02628 -0.00020 0.00394 0.00989 R16 A1 A2 A3 A4 1 -0.17578 -0.03856 0.01548 -0.01809 -0.00697 A5 A6 A7 A8 A9 1 -0.01947 -0.01249 -0.00620 -0.02619 0.00581 A10 A11 A12 A13 A14 1 0.02653 0.05549 -0.03129 0.01069 0.02060 A15 A16 A17 A18 A19 1 0.03714 0.01548 -0.03856 -0.01809 -0.00697 A20 A21 A22 A23 A24 1 -0.01947 -0.01249 0.00581 -0.02619 -0.03129 A25 A26 A27 A28 A29 1 0.01069 0.03714 0.02060 -0.00620 0.05549 A30 D1 D2 D3 D4 1 0.02653 -0.07114 0.00426 -0.14239 -0.06698 D5 D6 D7 D8 D9 1 0.22562 0.21159 0.29781 0.14830 0.13426 D10 D11 D12 D13 D14 1 0.22049 -0.12444 -0.09945 -0.10265 -0.14514 D15 D16 D17 D18 D19 1 -0.12015 -0.12334 -0.15112 -0.12613 -0.12932 D20 D21 D22 D23 D24 1 -0.10748 -0.03207 -0.14239 -0.06698 -0.07114 D25 D26 D27 D28 D29 1 0.00426 0.29781 0.21159 0.22049 0.13426 D30 D31 D32 D33 D34 1 -0.10748 -0.03207 -0.12444 -0.15112 -0.14514 D35 D36 D37 D38 D39 1 -0.10265 -0.12932 -0.12334 -0.09945 -0.12613 D40 D41 D42 1 -0.12015 0.22562 0.14830 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04100 0.02623 -0.02221 0.00282 2 R2 0.00416 0.00242 0.00000 0.01120 3 R3 0.00305 0.00362 -0.00704 0.01541 4 R4 -0.07694 0.02628 0.00000 0.02137 5 R5 0.00000 -0.00020 -0.00362 0.02959 6 R6 0.58584 -0.17578 0.00000 0.03903 7 R7 -0.00416 0.00989 0.00000 0.04496 8 R8 -0.00305 0.00394 0.00000 0.05073 9 R9 -0.04100 0.02623 -0.00092 0.05484 10 R10 -0.00305 0.00362 0.00094 0.05544 11 R11 -0.00416 0.00242 0.00010 0.06188 12 R12 0.07694 0.02628 0.00000 0.06310 13 R13 0.00000 -0.00020 0.00348 0.06847 14 R14 0.00305 0.00394 0.00000 0.06945 15 R15 0.00416 0.00989 0.00000 0.07699 16 R16 -0.58584 -0.17578 0.00217 0.07753 17 A1 -0.07175 -0.03856 0.00000 0.07884 18 A2 -0.00089 0.01548 -0.00044 0.07914 19 A3 -0.02724 -0.01809 0.00127 0.08406 20 A4 0.02799 -0.00697 0.00000 0.09095 21 A5 -0.01307 -0.01947 0.00000 0.09806 22 A6 -0.02047 -0.01249 -0.00046 0.10319 23 A7 -0.09105 -0.00620 0.00045 0.13815 24 A8 0.03560 -0.02619 0.00000 0.13822 25 A9 0.04375 0.00581 0.00279 0.15499 26 A10 -0.06055 0.02653 0.00000 0.18836 27 A11 0.00006 0.05549 0.00119 0.20972 28 A12 0.02952 -0.03129 -0.00196 0.31202 29 A13 -0.10606 0.01069 -0.00040 0.34435 30 A14 0.01889 0.02060 0.00000 0.34436 31 A15 -0.06676 0.03714 0.00000 0.34436 32 A16 0.00089 0.01548 0.00010 0.34438 33 A17 0.07175 -0.03856 0.00000 0.34441 34 A18 0.02724 -0.01809 0.00000 0.34441 35 A19 -0.02799 -0.00697 0.00038 0.34442 36 A20 0.01307 -0.01947 0.00060 0.34498 37 A21 0.02047 -0.01249 0.00000 0.34597 38 A22 -0.04375 0.00581 0.00000 0.37549 39 A23 -0.03560 -0.02619 0.00000 0.38674 40 A24 -0.02952 -0.03129 0.00000 0.41288 41 A25 0.10606 0.01069 -0.00095 0.42076 42 A26 0.06676 0.03714 -0.00773 0.54432 43 A27 -0.01889 0.02060 0.000001000.00000 44 A28 0.09105 -0.00620 0.000001000.00000 45 A29 -0.00006 0.05549 0.000001000.00000 46 A30 0.06055 0.02653 0.000001000.00000 47 D1 0.14274 -0.07114 0.000001000.00000 48 D2 0.16011 0.00426 0.000001000.00000 49 D3 -0.02532 -0.14239 0.000001000.00000 50 D4 -0.00795 -0.06698 0.000001000.00000 51 D5 0.06176 0.22562 0.000001000.00000 52 D6 0.16639 0.21159 0.000001000.00000 53 D7 0.00629 0.29781 0.000001000.00000 54 D8 0.04667 0.14830 0.000001000.00000 55 D9 0.15130 0.13426 0.000001000.00000 56 D10 -0.00880 0.22049 0.000001000.00000 57 D11 0.04339 -0.12444 0.000001000.00000 58 D12 0.02358 -0.09945 0.000001000.00000 59 D13 0.04222 -0.10265 0.000001000.00000 60 D14 0.00039 -0.14514 0.000001000.00000 61 D15 -0.01943 -0.12015 0.000001000.00000 62 D16 -0.00079 -0.12334 0.000001000.00000 63 D17 0.02126 -0.15112 0.000001000.00000 64 D18 0.00144 -0.12613 0.000001000.00000 65 D19 0.02008 -0.12932 0.000001000.00000 66 D20 -0.01131 -0.10748 0.000001000.00000 67 D21 -0.02868 -0.03207 0.000001000.00000 68 D22 0.02532 -0.14239 0.000001000.00000 69 D23 0.00795 -0.06698 0.000001000.00000 70 D24 -0.14274 -0.07114 0.000001000.00000 71 D25 -0.16011 0.00426 0.000001000.00000 72 D26 -0.00629 0.29781 0.000001000.00000 73 D27 -0.16639 0.21159 0.000001000.00000 74 D28 0.00880 0.22049 0.000001000.00000 75 D29 -0.15130 0.13426 0.000001000.00000 76 D30 0.01131 -0.10748 0.000001000.00000 77 D31 0.02868 -0.03207 0.000001000.00000 78 D32 -0.04339 -0.12444 0.000001000.00000 79 D33 -0.02126 -0.15112 0.000001000.00000 80 D34 -0.00039 -0.14514 0.000001000.00000 81 D35 -0.04222 -0.10265 0.000001000.00000 82 D36 -0.02008 -0.12932 0.000001000.00000 83 D37 0.00079 -0.12334 0.000001000.00000 84 D38 -0.02358 -0.09945 0.000001000.00000 85 D39 -0.00144 -0.12613 0.000001000.00000 86 D40 0.01943 -0.12015 0.000001000.00000 87 D41 -0.06176 0.22562 0.000001000.00000 88 D42 -0.04667 0.14830 0.000001000.00000 RFO step: Lambda0=2.366409503D-02 Lambda=-3.48241501D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.264 Iteration 1 RMS(Cart)= 0.03133934 RMS(Int)= 0.00060023 Iteration 2 RMS(Cart)= 0.00068338 RMS(Int)= 0.00018192 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00018192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63655 0.00162 0.00000 0.00944 0.00940 2.64595 R2 2.03253 -0.00002 0.00000 0.00100 0.00100 2.03353 R3 2.02701 0.00045 0.00000 0.00190 0.00190 2.02891 R4 2.68949 0.00097 0.00000 0.00817 0.00817 2.69766 R5 2.03520 0.00083 0.00000 -0.00022 -0.00022 2.03498 R6 3.67901 -0.00144 0.00000 -0.07376 -0.07373 3.60527 R7 2.05187 0.00012 0.00000 0.00312 0.00312 2.05499 R8 2.03345 0.00013 0.00000 0.00146 0.00146 2.03491 R9 2.63655 0.00162 0.00000 0.00944 0.00940 2.64595 R10 2.02701 0.00045 0.00000 0.00190 0.00190 2.02891 R11 2.03253 -0.00002 0.00000 0.00100 0.00100 2.03353 R12 2.68949 0.00097 0.00000 0.00817 0.00817 2.69766 R13 2.03520 0.00083 0.00000 -0.00022 -0.00022 2.03498 R14 2.03345 0.00013 0.00000 0.00146 0.00146 2.03491 R15 2.05187 0.00012 0.00000 0.00312 0.00312 2.05499 R16 3.67901 -0.00144 0.00000 -0.07376 -0.07373 3.60527 A1 2.12615 -0.00008 0.00000 -0.01839 -0.01838 2.10777 A2 2.02773 0.00015 0.00000 0.00564 0.00542 2.03314 A3 1.94464 0.00049 0.00000 -0.00683 -0.00704 1.93760 A4 2.09937 -0.00102 0.00000 -0.00033 -0.00095 2.09842 A5 2.02422 0.00034 0.00000 -0.00608 -0.00590 2.01832 A6 2.01821 0.00119 0.00000 -0.00403 -0.00390 2.01432 A7 1.85350 0.00023 0.00000 0.00430 0.00382 1.85732 A8 1.91057 0.00143 0.00000 -0.00743 -0.00748 1.90308 A9 2.21242 -0.00120 0.00000 -0.00475 -0.00483 2.20759 A10 1.92808 -0.00151 0.00000 0.00842 0.00861 1.93669 A11 1.60008 -0.00003 0.00000 0.02083 0.02101 1.62109 A12 1.92136 0.00045 0.00000 -0.01173 -0.01202 1.90934 A13 1.76923 0.00070 0.00000 0.01164 0.01127 1.78050 A14 1.69219 0.00038 0.00000 0.00752 0.00751 1.69971 A15 1.81737 -0.00193 0.00000 0.01290 0.01321 1.83058 A16 2.02773 0.00015 0.00000 0.00564 0.00542 2.03314 A17 2.12615 -0.00008 0.00000 -0.01839 -0.01838 2.10777 A18 1.94464 0.00049 0.00000 -0.00683 -0.00704 1.93760 A19 2.09937 -0.00102 0.00000 -0.00033 -0.00095 2.09842 A20 2.02422 0.00034 0.00000 -0.00608 -0.00590 2.01832 A21 2.01821 0.00119 0.00000 -0.00403 -0.00390 2.01432 A22 2.21242 -0.00120 0.00000 -0.00475 -0.00483 2.20759 A23 1.91057 0.00143 0.00000 -0.00743 -0.00748 1.90308 A24 1.92136 0.00045 0.00000 -0.01173 -0.01202 1.90934 A25 1.76923 0.00070 0.00000 0.01164 0.01127 1.78050 A26 1.81737 -0.00193 0.00000 0.01290 0.01321 1.83058 A27 1.69219 0.00038 0.00000 0.00752 0.00751 1.69971 A28 1.85350 0.00023 0.00000 0.00430 0.00382 1.85732 A29 1.60008 -0.00003 0.00000 0.02083 0.02101 1.62109 A30 1.92808 -0.00151 0.00000 0.00842 0.00861 1.93669 D1 3.05662 0.00125 0.00000 -0.02570 -0.02592 3.03070 D2 0.48501 -0.00009 0.00000 -0.00522 -0.00535 0.47966 D3 -0.75473 0.00234 0.00000 -0.05898 -0.05897 -0.81370 D4 2.95685 0.00100 0.00000 -0.03850 -0.03839 2.91845 D5 -0.18317 -0.00490 0.00000 0.06801 0.06811 -0.11507 D6 -2.26485 -0.00400 0.00000 0.05953 0.05972 -2.20513 D7 1.64554 -0.00534 0.00000 0.09729 0.09720 1.74274 D8 2.39029 -0.00382 0.00000 0.04696 0.04696 2.43725 D9 0.30862 -0.00292 0.00000 0.03848 0.03857 0.34719 D10 -2.06418 -0.00426 0.00000 0.07624 0.07605 -1.98813 D11 -0.99999 0.00324 0.00000 -0.02168 -0.02142 -1.02141 D12 1.06906 0.00369 0.00000 -0.01065 -0.01051 1.05855 D13 3.06241 0.00386 0.00000 -0.01222 -0.01209 3.05032 D14 1.07018 0.00428 0.00000 -0.02354 -0.02349 1.04670 D15 3.13923 0.00473 0.00000 -0.01251 -0.01258 3.12665 D16 -1.15061 0.00490 0.00000 -0.01408 -0.01415 -1.16476 D17 3.02826 0.00448 0.00000 -0.02605 -0.02594 3.00231 D18 -1.18588 0.00493 0.00000 -0.01502 -0.01504 -1.20091 D19 0.80747 0.00510 0.00000 -0.01659 -0.01661 0.79086 D20 1.05483 0.00322 0.00000 -0.04194 -0.04203 1.01280 D21 -1.51678 0.00188 0.00000 -0.02146 -0.02145 -1.53823 D22 -0.75473 0.00234 0.00000 -0.05898 -0.05897 -0.81370 D23 2.95685 0.00100 0.00000 -0.03850 -0.03839 2.91845 D24 3.05662 0.00125 0.00000 -0.02570 -0.02592 3.03070 D25 0.48501 -0.00009 0.00000 -0.00522 -0.00535 0.47966 D26 1.64554 -0.00534 0.00000 0.09729 0.09720 1.74274 D27 -2.26485 -0.00400 0.00000 0.05953 0.05972 -2.20513 D28 -2.06418 -0.00426 0.00000 0.07624 0.07605 -1.98813 D29 0.30862 -0.00292 0.00000 0.03848 0.03857 0.34719 D30 1.05483 0.00322 0.00000 -0.04194 -0.04203 1.01280 D31 -1.51678 0.00188 0.00000 -0.02146 -0.02145 -1.53823 D32 -0.99999 0.00324 0.00000 -0.02168 -0.02142 -1.02141 D33 3.02826 0.00448 0.00000 -0.02605 -0.02594 3.00231 D34 1.07018 0.00428 0.00000 -0.02354 -0.02349 1.04670 D35 3.06241 0.00386 0.00000 -0.01222 -0.01209 3.05032 D36 0.80747 0.00510 0.00000 -0.01659 -0.01661 0.79086 D37 -1.15061 0.00490 0.00000 -0.01408 -0.01415 -1.16476 D38 1.06906 0.00369 0.00000 -0.01065 -0.01051 1.05855 D39 -1.18588 0.00493 0.00000 -0.01502 -0.01504 -1.20091 D40 3.13923 0.00473 0.00000 -0.01251 -0.01258 3.12665 D41 -0.18317 -0.00490 0.00000 0.06801 0.06811 -0.11507 D42 2.39029 -0.00382 0.00000 0.04696 0.04696 2.43725 Item Value Threshold Converged? Maximum Force 0.005335 0.000450 NO RMS Force 0.002720 0.000300 NO Maximum Displacement 0.098132 0.001800 NO RMS Displacement 0.031469 0.001200 NO Predicted change in Energy= 5.546726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276952 -0.907355 0.253568 2 6 0 0.255941 0.270060 1.011028 3 6 0 0.791549 0.283104 2.334214 4 6 0 1.234556 -1.524376 2.754422 5 6 0 -0.000236 -2.168392 2.609425 6 6 0 -0.698378 -2.112399 1.365507 7 1 0 -0.213616 -0.955333 -0.703002 8 1 0 -0.592849 0.912843 0.849722 9 1 0 -0.622452 -2.186369 3.488149 10 1 0 -0.720802 -2.878200 0.608797 11 1 0 -1.708043 -1.748838 1.541443 12 1 0 1.202580 -1.451171 0.239310 13 1 0 0.038652 0.668185 3.017891 14 1 0 1.761467 0.646459 2.628827 15 1 0 1.949756 -1.677496 1.968439 16 1 0 1.719957 -1.474202 3.713512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400176 0.000000 3 C 2.451752 1.427539 0.000000 4 C 2.748088 2.686468 1.907829 0.000000 5 C 2.686468 2.926866 2.590848 1.400176 0.000000 6 C 1.907829 2.590848 2.982735 2.451752 1.427539 7 H 1.076097 2.158697 3.430564 3.791410 3.534008 8 H 2.103585 1.076863 2.125287 3.592676 3.597464 9 H 3.592676 3.597464 3.070710 2.103585 1.076863 10 H 2.237394 3.320746 3.906163 3.203119 2.241775 11 H 2.511359 2.866099 3.317414 3.190704 2.057478 12 H 1.073651 2.110523 2.750505 2.516380 2.752929 13 H 3.190704 2.057478 1.087453 2.511359 2.866099 14 H 3.203119 2.241775 1.076830 2.237394 3.320746 15 H 2.516380 2.752929 2.306336 1.073651 2.110523 16 H 3.791410 3.534008 2.419200 1.076097 2.158697 6 7 8 9 10 6 C 0.000000 7 H 2.419200 0.000000 8 H 3.070710 2.458628 0.000000 9 H 2.125287 4.387294 4.070293 0.000000 10 H 1.076830 2.382324 3.800844 2.962934 0.000000 11 H 1.087453 2.810782 2.967605 2.271477 1.766333 12 H 2.306336 1.771840 3.030631 3.798186 2.423289 13 H 3.317414 4.067492 2.271477 2.967605 4.354004 14 H 3.906163 4.191392 2.962934 3.800844 4.760819 15 H 2.750505 3.512590 3.798186 3.030631 3.228342 16 H 3.430564 4.849074 4.387294 2.458628 4.191392 11 12 13 14 15 11 H 0.000000 12 H 3.202481 0.000000 13 H 3.327588 3.683328 0.000000 14 H 4.354004 3.228342 1.766333 0.000000 15 H 3.683328 1.897204 3.202481 2.423289 0.000000 16 H 4.067492 3.512590 2.810782 2.382324 1.771840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589844 1.241000 0.538181 2 6 0 -0.589844 1.339299 -0.209593 3 6 0 -1.474576 0.223167 -0.306375 4 6 0 -0.589844 -1.241000 0.538181 5 6 0 0.589844 -1.339299 -0.209593 6 6 0 1.474576 -0.223167 -0.306375 7 1 0 1.311645 2.039109 0.535104 8 1 0 -0.535709 1.963374 -1.085511 9 1 0 0.535709 -1.963374 -1.085511 10 1 0 2.379307 -0.072449 0.257815 11 1 0 1.663762 -0.010429 -1.355902 12 1 0 0.502564 0.804534 1.515220 13 1 0 -1.663762 0.010429 -1.355902 14 1 0 -2.379307 0.072449 0.257815 15 1 0 -0.502564 -0.804534 1.515220 16 1 0 -1.311645 -2.039109 0.535104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6243111 4.1030801 2.6724982 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 233.9039719265 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.533271455 A.U. after 11 cycles Convg = 0.3836D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008772257 0.000795615 -0.001553182 2 6 -0.006906491 0.002862163 0.004700319 3 6 -0.000817867 0.001630787 0.001971994 4 6 0.004189783 -0.006301202 -0.004768483 5 6 -0.007779825 0.003375805 0.002462286 6 6 -0.002668489 -0.000149968 -0.000271677 7 1 -0.004182180 0.004582451 0.001916233 8 1 -0.005589195 -0.004910531 0.002247830 9 1 -0.000897230 0.007665621 0.000915639 10 1 0.011586234 -0.000475157 -0.000121075 11 1 -0.003300814 -0.006011574 -0.005996493 12 1 -0.002064968 -0.004161931 -0.003343989 13 1 0.006370912 0.004707559 0.004499188 14 1 0.005120215 -0.006620857 -0.008026762 15 1 0.003945691 0.003363100 0.002426749 16 1 -0.005778032 -0.000351881 0.002941422 ------------------------------------------------------------------- Cartesian Forces: Max 0.011586234 RMS 0.004645822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005698722 RMS 0.002794829 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 32 Eigenvalues --- 0.00154 0.01100 0.01478 0.02157 0.02974 Eigenvalues --- 0.03885 0.04517 0.05030 0.05433 0.05579 Eigenvalues --- 0.06165 0.06305 0.06789 0.06996 0.07747 Eigenvalues --- 0.07767 0.07930 0.07945 0.08482 0.09183 Eigenvalues --- 0.09823 0.10391 0.13711 0.13724 0.15544 Eigenvalues --- 0.19033 0.21125 0.31064 0.34435 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34498 0.34597 0.37589 0.38647 0.41175 Eigenvalues --- 0.42144 0.539791000.000001000.000001000.00000 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 0.03331 0.00307 0.00472 0.03091 0.00016 R6 R7 R8 R9 R10 1 -0.21312 0.01054 0.00512 0.03331 0.00472 R11 R12 R13 R14 R15 1 0.00307 0.03091 0.00016 0.00512 0.01054 R16 A1 A2 A3 A4 1 -0.21312 -0.04800 0.01405 -0.02165 -0.01717 A5 A6 A7 A8 A9 1 -0.01835 -0.00858 0.00274 -0.02610 -0.00743 A10 A11 A12 A13 A14 1 0.02528 0.06266 -0.03278 0.02011 0.02518 A15 A16 A17 A18 A19 1 0.04235 0.01405 -0.04800 -0.02165 -0.01717 A20 A21 A22 A23 A24 1 -0.01835 -0.00858 -0.00743 -0.02610 -0.03278 A25 A26 A27 A28 A29 1 0.02011 0.04235 0.02518 0.00274 0.06266 A30 D1 D2 D3 D4 1 0.02528 -0.07609 0.00385 -0.16628 -0.08634 D5 D6 D7 D8 D9 1 0.22994 0.21241 0.31299 0.14706 0.12953 D10 D11 D12 D13 D14 1 0.23011 -0.10763 -0.07945 -0.08270 -0.12361 D15 D16 D17 D18 D19 1 -0.09543 -0.09868 -0.12691 -0.09872 -0.10198 D20 D21 D22 D23 D24 1 -0.12039 -0.04046 -0.16628 -0.08634 -0.07609 D25 D26 D27 D28 D29 1 0.00385 0.31299 0.21241 0.23011 0.12953 D30 D31 D32 D33 D34 1 -0.12039 -0.04046 -0.10763 -0.12691 -0.12361 D35 D36 D37 D38 D39 1 -0.08270 -0.10198 -0.09868 -0.07945 -0.09872 D40 D41 D42 1 -0.09543 0.22994 0.14706 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04045 0.03331 -0.02115 0.00154 2 R2 0.00417 0.00307 0.00000 0.01100 3 R3 0.00306 0.00472 -0.00874 0.01478 4 R4 -0.07929 0.03091 0.00000 0.02157 5 R5 0.00000 0.00016 -0.00411 0.02974 6 R6 0.58585 -0.21312 0.00000 0.03885 7 R7 -0.00417 0.01054 0.00000 0.04517 8 R8 -0.00306 0.00512 0.00000 0.05030 9 R9 -0.04045 0.03331 0.00093 0.05433 10 R10 -0.00306 0.00472 0.00064 0.05579 11 R11 -0.00417 0.00307 -0.00030 0.06165 12 R12 0.07929 0.03091 0.00000 0.06305 13 R13 0.00000 0.00016 0.00344 0.06789 14 R14 0.00306 0.00512 0.00000 0.06996 15 R15 0.00417 0.01054 0.00000 0.07747 16 R16 -0.58585 -0.21312 0.00209 0.07767 17 A1 -0.07525 -0.04800 0.00000 0.07930 18 A2 -0.00145 0.01405 0.00069 0.07945 19 A3 -0.02852 -0.02165 0.00091 0.08482 20 A4 0.02539 -0.01717 0.00000 0.09183 21 A5 -0.01104 -0.01835 0.00000 0.09823 22 A6 -0.02120 -0.00858 -0.00059 0.10391 23 A7 -0.08873 0.00274 0.00000 0.13711 24 A8 0.03522 -0.02610 0.00081 0.13724 25 A9 0.04687 -0.00743 0.00210 0.15544 26 A10 -0.06230 0.02528 0.00000 0.19033 27 A11 -0.00092 0.06266 0.00075 0.21125 28 A12 0.03173 -0.03278 -0.00292 0.31064 29 A13 -0.10649 0.02011 -0.00036 0.34435 30 A14 0.02120 0.02518 0.00000 0.34436 31 A15 -0.06999 0.04235 0.00000 0.34436 32 A16 0.00145 0.01405 0.00017 0.34438 33 A17 0.07525 -0.04800 0.00000 0.34441 34 A18 0.02852 -0.02165 0.00000 0.34441 35 A19 -0.02539 -0.01717 0.00027 0.34442 36 A20 0.01104 -0.01835 0.00061 0.34498 37 A21 0.02120 -0.00858 0.00000 0.34597 38 A22 -0.04687 -0.00743 0.00000 0.37589 39 A23 -0.03522 -0.02610 -0.00015 0.38647 40 A24 -0.03173 -0.03278 0.00000 0.41175 41 A25 0.10649 0.02011 -0.00124 0.42144 42 A26 0.06999 0.04235 -0.01055 0.53979 43 A27 -0.02120 0.02518 0.000001000.00000 44 A28 0.08873 0.00274 0.000001000.00000 45 A29 0.00092 0.06266 0.000001000.00000 46 A30 0.06230 0.02528 0.000001000.00000 47 D1 0.13909 -0.07609 0.000001000.00000 48 D2 0.15875 0.00385 0.000001000.00000 49 D3 -0.02756 -0.16628 0.000001000.00000 50 D4 -0.00790 -0.08634 0.000001000.00000 51 D5 0.06118 0.22994 0.000001000.00000 52 D6 0.16639 0.21241 0.000001000.00000 53 D7 0.00843 0.31299 0.000001000.00000 54 D8 0.04476 0.14706 0.000001000.00000 55 D9 0.14997 0.12953 0.000001000.00000 56 D10 -0.00799 0.23011 0.000001000.00000 57 D11 0.04523 -0.10763 0.000001000.00000 58 D12 0.02500 -0.07945 0.000001000.00000 59 D13 0.04457 -0.08270 0.000001000.00000 60 D14 0.00081 -0.12361 0.000001000.00000 61 D15 -0.01942 -0.09543 0.000001000.00000 62 D16 0.00015 -0.09868 0.000001000.00000 63 D17 0.02198 -0.12691 0.000001000.00000 64 D18 0.00175 -0.09872 0.000001000.00000 65 D19 0.02132 -0.10198 0.000001000.00000 66 D20 -0.00789 -0.12039 0.000001000.00000 67 D21 -0.02755 -0.04046 0.000001000.00000 68 D22 0.02756 -0.16628 0.000001000.00000 69 D23 0.00790 -0.08634 0.000001000.00000 70 D24 -0.13909 -0.07609 0.000001000.00000 71 D25 -0.15875 0.00385 0.000001000.00000 72 D26 -0.00843 0.31299 0.000001000.00000 73 D27 -0.16639 0.21241 0.000001000.00000 74 D28 0.00799 0.23011 0.000001000.00000 75 D29 -0.14997 0.12953 0.000001000.00000 76 D30 0.00789 -0.12039 0.000001000.00000 77 D31 0.02755 -0.04046 0.000001000.00000 78 D32 -0.04523 -0.10763 0.000001000.00000 79 D33 -0.02198 -0.12691 0.000001000.00000 80 D34 -0.00081 -0.12361 0.000001000.00000 81 D35 -0.04457 -0.08270 0.000001000.00000 82 D36 -0.02132 -0.10198 0.000001000.00000 83 D37 -0.00015 -0.09868 0.000001000.00000 84 D38 -0.02500 -0.07945 0.000001000.00000 85 D39 -0.00175 -0.09872 0.000001000.00000 86 D40 0.01942 -0.09543 0.000001000.00000 87 D41 -0.06118 0.22994 0.000001000.00000 88 D42 -0.04476 0.14706 0.000001000.00000 RFO step: Lambda0=2.193332841D-02 Lambda=-4.89859063D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.264 Iteration 1 RMS(Cart)= 0.02930607 RMS(Int)= 0.00055229 Iteration 2 RMS(Cart)= 0.00063788 RMS(Int)= 0.00018393 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00018393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64595 0.00216 0.00000 0.01135 0.01133 2.65728 R2 2.03353 0.00000 0.00000 0.00120 0.00120 2.03473 R3 2.02891 0.00037 0.00000 0.00216 0.00216 2.03106 R4 2.69766 0.00149 0.00000 0.00928 0.00928 2.70694 R5 2.03498 0.00114 0.00000 -0.00010 -0.00010 2.03488 R6 3.60527 -0.00200 0.00000 -0.08466 -0.08464 3.52063 R7 2.05499 0.00008 0.00000 0.00308 0.00308 2.05807 R8 2.03491 0.00018 0.00000 0.00180 0.00180 2.03672 R9 2.64595 0.00216 0.00000 0.01135 0.01133 2.65728 R10 2.02891 0.00037 0.00000 0.00216 0.00216 2.03106 R11 2.03353 0.00000 0.00000 0.00120 0.00120 2.03473 R12 2.69766 0.00149 0.00000 0.00928 0.00928 2.70694 R13 2.03498 0.00114 0.00000 -0.00010 -0.00010 2.03488 R14 2.03491 0.00018 0.00000 0.00180 0.00180 2.03672 R15 2.05499 0.00008 0.00000 0.00308 0.00308 2.05807 R16 3.60527 -0.00200 0.00000 -0.08466 -0.08464 3.52063 A1 2.10777 0.00010 0.00000 -0.02097 -0.02106 2.08671 A2 2.03314 0.00004 0.00000 0.00419 0.00389 2.03704 A3 1.93760 0.00050 0.00000 -0.00819 -0.00846 1.92914 A4 2.09842 -0.00176 0.00000 -0.00378 -0.00433 2.09409 A5 2.01832 0.00071 0.00000 -0.00498 -0.00483 2.01349 A6 2.01432 0.00159 0.00000 -0.00220 -0.00211 2.01220 A7 1.85732 0.00080 0.00000 0.00903 0.00864 1.86596 A8 1.90308 0.00135 0.00000 -0.00735 -0.00747 1.89561 A9 2.20759 -0.00130 0.00000 -0.01004 -0.01023 2.19736 A10 1.93669 -0.00190 0.00000 0.00752 0.00768 1.94437 A11 1.62109 -0.00024 0.00000 0.02177 0.02200 1.64308 A12 1.90934 0.00065 0.00000 -0.01167 -0.01202 1.89732 A13 1.78050 0.00070 0.00000 0.01561 0.01529 1.79580 A14 1.69971 0.00056 0.00000 0.00895 0.00891 1.70862 A15 1.83058 -0.00219 0.00000 0.01423 0.01457 1.84515 A16 2.03314 0.00004 0.00000 0.00419 0.00389 2.03704 A17 2.10777 0.00010 0.00000 -0.02097 -0.02106 2.08671 A18 1.93760 0.00050 0.00000 -0.00819 -0.00846 1.92914 A19 2.09842 -0.00176 0.00000 -0.00378 -0.00433 2.09409 A20 2.01832 0.00071 0.00000 -0.00498 -0.00483 2.01349 A21 2.01432 0.00159 0.00000 -0.00220 -0.00211 2.01220 A22 2.20759 -0.00130 0.00000 -0.01004 -0.01023 2.19736 A23 1.90308 0.00135 0.00000 -0.00735 -0.00747 1.89561 A24 1.90934 0.00065 0.00000 -0.01167 -0.01202 1.89732 A25 1.78050 0.00070 0.00000 0.01561 0.01529 1.79580 A26 1.83058 -0.00219 0.00000 0.01423 0.01457 1.84515 A27 1.69971 0.00056 0.00000 0.00895 0.00891 1.70862 A28 1.85732 0.00080 0.00000 0.00903 0.00864 1.86596 A29 1.62109 -0.00024 0.00000 0.02177 0.02200 1.64308 A30 1.93669 -0.00190 0.00000 0.00752 0.00768 1.94437 D1 3.03070 0.00152 0.00000 -0.02621 -0.02646 3.00424 D2 0.47966 -0.00001 0.00000 -0.00630 -0.00649 0.47318 D3 -0.81370 0.00266 0.00000 -0.06618 -0.06614 -0.87984 D4 2.91845 0.00113 0.00000 -0.04627 -0.04617 2.87229 D5 -0.11507 -0.00538 0.00000 0.06454 0.06462 -0.05045 D6 -2.20513 -0.00430 0.00000 0.05446 0.05466 -2.15047 D7 1.74274 -0.00570 0.00000 0.09641 0.09625 1.83899 D8 2.43725 -0.00413 0.00000 0.04379 0.04379 2.48104 D9 0.34719 -0.00305 0.00000 0.03371 0.03383 0.38101 D10 -1.98813 -0.00445 0.00000 0.07566 0.07543 -1.91271 D11 -1.02141 0.00302 0.00000 -0.01178 -0.01153 -1.03294 D12 1.05855 0.00342 0.00000 -0.00035 -0.00019 1.05836 D13 3.05032 0.00358 0.00000 -0.00225 -0.00213 3.04818 D14 1.04670 0.00408 0.00000 -0.01114 -0.01110 1.03560 D15 3.12665 0.00448 0.00000 0.00028 0.00024 3.12690 D16 -1.16476 0.00464 0.00000 -0.00162 -0.00170 -1.16646 D17 3.00231 0.00428 0.00000 -0.01286 -0.01281 2.98951 D18 -1.20091 0.00469 0.00000 -0.00143 -0.00147 -1.20238 D19 0.79086 0.00484 0.00000 -0.00333 -0.00341 0.78745 D20 1.01280 0.00373 0.00000 -0.04532 -0.04537 0.96743 D21 -1.53823 0.00220 0.00000 -0.02542 -0.02540 -1.56363 D22 -0.81370 0.00266 0.00000 -0.06618 -0.06614 -0.87984 D23 2.91845 0.00113 0.00000 -0.04627 -0.04617 2.87229 D24 3.03070 0.00152 0.00000 -0.02621 -0.02646 3.00424 D25 0.47966 -0.00001 0.00000 -0.00630 -0.00649 0.47318 D26 1.74274 -0.00570 0.00000 0.09641 0.09625 1.83899 D27 -2.20513 -0.00430 0.00000 0.05446 0.05466 -2.15047 D28 -1.98813 -0.00445 0.00000 0.07566 0.07543 -1.91271 D29 0.34719 -0.00305 0.00000 0.03371 0.03383 0.38101 D30 1.01280 0.00373 0.00000 -0.04532 -0.04537 0.96743 D31 -1.53823 0.00220 0.00000 -0.02542 -0.02540 -1.56363 D32 -1.02141 0.00302 0.00000 -0.01178 -0.01153 -1.03294 D33 3.00231 0.00428 0.00000 -0.01286 -0.01281 2.98951 D34 1.04670 0.00408 0.00000 -0.01114 -0.01110 1.03560 D35 3.05032 0.00358 0.00000 -0.00225 -0.00213 3.04818 D36 0.79086 0.00484 0.00000 -0.00333 -0.00341 0.78745 D37 -1.16476 0.00464 0.00000 -0.00162 -0.00170 -1.16646 D38 1.05855 0.00342 0.00000 -0.00035 -0.00019 1.05836 D39 -1.20091 0.00469 0.00000 -0.00143 -0.00147 -1.20238 D40 3.12665 0.00448 0.00000 0.00028 0.00024 3.12690 D41 -0.11507 -0.00538 0.00000 0.06454 0.06462 -0.05045 D42 2.43725 -0.00413 0.00000 0.04379 0.04379 2.48104 Item Value Threshold Converged? Maximum Force 0.005699 0.000450 NO RMS Force 0.002795 0.000300 NO Maximum Displacement 0.086673 0.001800 NO RMS Displacement 0.029463 0.001200 NO Predicted change in Energy= 4.691693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263231 -0.931091 0.259358 2 6 0 0.279088 0.261899 1.003567 3 6 0 0.787592 0.263516 2.342722 4 6 0 1.239163 -1.496768 2.753077 5 6 0 0.019277 -2.178351 2.596080 6 6 0 -0.694120 -2.092940 1.356853 7 1 0 -0.234293 -0.955086 -0.695234 8 1 0 -0.547661 0.928223 0.824621 9 1 0 -0.595867 -2.232234 3.478246 10 1 0 -0.760084 -2.868055 0.610888 11 1 0 -1.695682 -1.715263 1.557703 12 1 0 1.181520 -1.488199 0.219945 13 1 0 0.012429 0.640497 3.008390 14 1 0 1.737840 0.663035 2.657416 15 1 0 1.976614 -1.642931 1.984975 16 1 0 1.705985 -1.459732 3.722643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406174 0.000000 3 C 2.458138 1.432450 0.000000 4 C 2.736981 2.659969 1.863037 0.000000 5 C 2.659969 2.925477 2.572394 1.406174 0.000000 6 C 1.863037 2.572394 2.953015 2.458138 1.432450 7 H 1.076733 2.151869 3.429055 3.788844 3.520429 8 H 2.105733 1.076811 2.128231 3.576627 3.620812 9 H 3.576627 3.620812 3.071180 2.105733 1.076811 10 H 2.218688 3.321249 3.898883 3.235180 2.241447 11 H 2.477491 2.848851 3.270851 3.176471 2.057610 12 H 1.074792 2.119267 2.780264 2.533802 2.733703 13 H 3.176471 2.057610 1.089085 2.477491 2.848851 14 H 3.235180 2.241447 1.077784 2.218688 3.321249 15 H 2.533802 2.733703 2.275148 1.074792 2.119267 16 H 3.788844 3.520429 2.391069 1.076733 2.151869 6 7 8 9 10 6 C 0.000000 7 H 2.391069 0.000000 8 H 3.071180 2.440289 0.000000 9 H 2.128231 4.379473 4.127050 0.000000 10 H 1.077784 2.375260 3.808219 2.941595 0.000000 11 H 1.089085 2.790923 2.973782 2.272737 1.760890 12 H 2.275148 1.768132 3.032292 3.785395 2.413849 13 H 3.270851 4.040247 2.272737 2.973782 4.319113 14 H 3.898883 4.212825 2.941595 3.808219 4.785029 15 H 2.780264 3.541859 3.785395 3.032292 3.298267 16 H 3.429055 4.851493 4.379473 2.440289 4.212825 11 12 13 14 15 11 H 0.000000 12 H 3.181108 0.000000 13 H 3.251421 3.697776 0.000000 14 H 4.319113 3.298267 1.760890 0.000000 15 H 3.697776 1.942022 3.181108 2.413849 0.000000 16 H 4.040247 3.541859 2.790923 2.375260 1.768132 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602591 1.228678 0.528372 2 6 0 -0.602591 1.332850 -0.188573 3 6 0 -1.463629 0.194587 -0.310577 4 6 0 -0.602591 -1.228678 0.528372 5 6 0 0.602591 -1.332850 -0.188573 6 6 0 1.463629 -0.194587 -0.310577 7 1 0 1.303840 2.045543 0.510091 8 1 0 -0.573917 1.982108 -1.047155 9 1 0 0.573917 -1.982108 -1.047155 10 1 0 2.392088 -0.045168 0.215974 11 1 0 1.625696 0.006813 -1.368537 12 1 0 0.543178 0.804873 1.514292 13 1 0 -1.625696 -0.006813 -1.368537 14 1 0 -2.392088 0.045168 0.215974 15 1 0 -0.543178 -0.804873 1.514292 16 1 0 -1.303840 -2.045543 0.510091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6266248 4.1842580 2.6906522 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 234.5872625068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.528671109 A.U. after 11 cycles Convg = 0.2230D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009404440 -0.000399661 -0.001580344 2 6 -0.007879414 0.003909087 0.004284525 3 6 -0.000285878 0.001101961 0.002900811 4 6 0.005183698 -0.005796606 -0.005534379 5 6 -0.008520001 0.003056515 0.003713568 6 6 -0.002772327 0.000197002 -0.001409306 7 1 -0.003722949 0.004105340 0.001791399 8 1 -0.005990289 -0.004688970 0.002340103 9 1 -0.001257916 0.007767623 0.001194890 10 1 0.011348496 -0.000777945 -0.000505487 11 1 -0.003404109 -0.005512545 -0.005755976 12 1 -0.001628958 -0.003947529 -0.002492618 13 1 0.005864227 0.004467617 0.004556162 14 1 0.005468441 -0.006364998 -0.007696234 15 1 0.003410580 0.003190790 0.001623710 16 1 -0.005218041 -0.000307681 0.002569175 ------------------------------------------------------------------- Cartesian Forces: Max 0.011348496 RMS 0.004668200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006025012 RMS 0.002828793 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 32 33 Eigenvalues --- -0.00084 0.01080 0.01492 0.02179 0.03024 Eigenvalues --- 0.03848 0.04523 0.04989 0.05354 0.05599 Eigenvalues --- 0.06142 0.06289 0.06717 0.07027 0.07756 Eigenvalues --- 0.07838 0.08013 0.08039 0.08602 0.09298 Eigenvalues --- 0.09874 0.10497 0.13594 0.13629 0.15601 Eigenvalues --- 0.19205 0.21261 0.30927 0.34435 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34497 0.34597 0.37659 0.38640 0.41058 Eigenvalues --- 0.42204 0.535311000.000001000.000001000.00000 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 0.04150 0.00368 0.00929 0.03328 -0.00051 R6 R7 R8 R9 R10 1 -0.23153 0.01191 0.00613 0.04150 0.00929 R11 R12 R13 R14 R15 1 0.00368 0.03328 -0.00051 0.00613 0.01191 R16 A1 A2 A3 A4 1 -0.23153 -0.05619 0.01420 -0.01924 -0.02129 A5 A6 A7 A8 A9 1 -0.01514 -0.00442 -0.01082 -0.01177 -0.02517 A10 A11 A12 A13 A14 1 0.02586 0.07539 -0.03323 0.01284 0.03632 A15 A16 A17 A18 A19 1 0.04410 0.01420 -0.05619 -0.01924 -0.02129 A20 A21 A22 A23 A24 1 -0.01514 -0.00442 -0.02517 -0.01177 -0.03323 A25 A26 A27 A28 A29 1 0.01284 0.04410 0.03632 -0.01082 0.07539 A30 D1 D2 D3 D4 1 0.02586 -0.06777 0.00180 -0.15891 -0.08934 D5 D6 D7 D8 D9 1 0.22995 0.21180 0.30871 0.15689 0.13874 D10 D11 D12 D13 D14 1 0.23565 -0.11536 -0.08401 -0.07903 -0.12177 D15 D16 D17 D18 D19 1 -0.09042 -0.08544 -0.11814 -0.08679 -0.08182 D20 D21 D22 D23 D24 1 -0.10300 -0.03344 -0.15891 -0.08934 -0.06777 D25 D26 D27 D28 D29 1 0.00180 0.30871 0.21180 0.23565 0.13874 D30 D31 D32 D33 D34 1 -0.10300 -0.03344 -0.11536 -0.11814 -0.12177 D35 D36 D37 D38 D39 1 -0.07903 -0.08182 -0.08544 -0.08401 -0.08679 D40 D41 D42 1 -0.09042 0.22995 0.15689 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04013 0.04150 -0.02011 -0.00084 2 R2 0.00418 0.00368 0.00000 0.01080 3 R3 0.00307 0.00929 -0.00780 0.01492 4 R4 -0.08142 0.03328 0.00000 0.02179 5 R5 0.00000 -0.00051 -0.00278 0.03024 6 R6 0.58580 -0.23153 0.00000 0.03848 7 R7 -0.00418 0.01191 0.00000 0.04523 8 R8 -0.00307 0.00613 0.00000 0.04989 9 R9 -0.04013 0.04150 0.00035 0.05354 10 R10 -0.00307 0.00929 -0.00009 0.05599 11 R11 -0.00418 0.00368 -0.00071 0.06142 12 R12 0.08142 0.03328 0.00000 0.06289 13 R13 0.00000 -0.00051 0.00410 0.06717 14 R14 0.00307 0.00613 0.00000 0.07027 15 R15 0.00418 0.01191 0.00322 0.07756 16 R16 -0.58580 -0.23153 0.00000 0.07838 17 A1 -0.07908 -0.05619 0.00151 0.08013 18 A2 -0.00261 0.01420 0.00000 0.08039 19 A3 -0.03003 -0.01924 0.00020 0.08602 20 A4 0.02206 -0.02129 0.00000 0.09298 21 A5 -0.00871 -0.01514 0.00000 0.09874 22 A6 -0.02173 -0.00442 -0.00101 0.10497 23 A7 -0.08646 -0.01082 0.00000 0.13594 24 A8 0.03527 -0.01177 0.00080 0.13629 25 A9 0.04997 -0.02517 0.00290 0.15601 26 A10 -0.06389 0.02586 0.00000 0.19205 27 A11 -0.00215 0.07539 0.00101 0.21261 28 A12 0.03428 -0.03323 -0.00385 0.30927 29 A13 -0.10735 0.01284 -0.00055 0.34435 30 A14 0.02337 0.03632 0.00000 0.34436 31 A15 -0.07293 0.04410 0.00000 0.34436 32 A16 0.00261 0.01420 0.00030 0.34438 33 A17 0.07908 -0.05619 0.00074 0.34441 34 A18 0.03003 -0.01924 0.00000 0.34441 35 A19 -0.02206 -0.02129 0.00000 0.34441 36 A20 0.00871 -0.01514 0.00099 0.34497 37 A21 0.02173 -0.00442 0.00000 0.34597 38 A22 -0.04997 -0.02517 0.00000 0.37659 39 A23 -0.03527 -0.01177 -0.00004 0.38640 40 A24 -0.03428 -0.03323 0.00000 0.41058 41 A25 0.10735 0.01284 -0.00191 0.42204 42 A26 0.07293 0.04410 -0.01302 0.53531 43 A27 -0.02337 0.03632 0.000001000.00000 44 A28 0.08646 -0.01082 0.000001000.00000 45 A29 0.00215 0.07539 0.000001000.00000 46 A30 0.06389 0.02586 0.000001000.00000 47 D1 0.13515 -0.06777 0.000001000.00000 48 D2 0.15716 0.00180 0.000001000.00000 49 D3 -0.02973 -0.15891 0.000001000.00000 50 D4 -0.00772 -0.08934 0.000001000.00000 51 D5 0.06047 0.22995 0.000001000.00000 52 D6 0.16620 0.21180 0.000001000.00000 53 D7 0.01091 0.30871 0.000001000.00000 54 D8 0.04276 0.15689 0.000001000.00000 55 D9 0.14850 0.13874 0.000001000.00000 56 D10 -0.00679 0.23565 0.000001000.00000 57 D11 0.04675 -0.11536 0.000001000.00000 58 D12 0.02630 -0.08401 0.000001000.00000 59 D13 0.04702 -0.07903 0.000001000.00000 60 D14 0.00089 -0.12177 0.000001000.00000 61 D15 -0.01955 -0.09042 0.000001000.00000 62 D16 0.00116 -0.08544 0.000001000.00000 63 D17 0.02254 -0.11814 0.000001000.00000 64 D18 0.00209 -0.08679 0.000001000.00000 65 D19 0.02281 -0.08182 0.000001000.00000 66 D20 -0.00478 -0.10300 0.000001000.00000 67 D21 -0.02679 -0.03344 0.000001000.00000 68 D22 0.02973 -0.15891 0.000001000.00000 69 D23 0.00772 -0.08934 0.000001000.00000 70 D24 -0.13515 -0.06777 0.000001000.00000 71 D25 -0.15716 0.00180 0.000001000.00000 72 D26 -0.01091 0.30871 0.000001000.00000 73 D27 -0.16620 0.21180 0.000001000.00000 74 D28 0.00679 0.23565 0.000001000.00000 75 D29 -0.14850 0.13874 0.000001000.00000 76 D30 0.00478 -0.10300 0.000001000.00000 77 D31 0.02679 -0.03344 0.000001000.00000 78 D32 -0.04675 -0.11536 0.000001000.00000 79 D33 -0.02254 -0.11814 0.000001000.00000 80 D34 -0.00089 -0.12177 0.000001000.00000 81 D35 -0.04702 -0.07903 0.000001000.00000 82 D36 -0.02281 -0.08182 0.000001000.00000 83 D37 -0.00116 -0.08544 0.000001000.00000 84 D38 -0.02630 -0.08401 0.000001000.00000 85 D39 -0.00209 -0.08679 0.000001000.00000 86 D40 0.01955 -0.09042 0.000001000.00000 87 D41 -0.06047 0.22995 0.000001000.00000 88 D42 -0.04276 0.15689 0.000001000.00000 RFO step: Lambda0=1.969387976D-02 Lambda=-4.24327270D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.02893940 RMS(Int)= 0.00057502 Iteration 2 RMS(Cart)= 0.00061765 RMS(Int)= 0.00017504 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00017504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65728 0.00290 0.00000 0.01432 0.01429 2.67157 R2 2.03473 0.00004 0.00000 0.00141 0.00141 2.03614 R3 2.03106 0.00075 0.00000 0.00397 0.00397 2.03503 R4 2.70694 0.00176 0.00000 0.00997 0.00997 2.71691 R5 2.03488 0.00131 0.00000 -0.00041 -0.00041 2.03447 R6 3.52063 -0.00253 0.00000 -0.08988 -0.08985 3.43078 R7 2.05807 0.00016 0.00000 0.00359 0.00359 2.06166 R8 2.03672 0.00021 0.00000 0.00216 0.00216 2.03887 R9 2.65728 0.00290 0.00000 0.01432 0.01429 2.67157 R10 2.03106 0.00075 0.00000 0.00397 0.00397 2.03503 R11 2.03473 0.00004 0.00000 0.00141 0.00141 2.03614 R12 2.70694 0.00176 0.00000 0.00997 0.00997 2.71691 R13 2.03488 0.00131 0.00000 -0.00041 -0.00041 2.03447 R14 2.03672 0.00021 0.00000 0.00216 0.00216 2.03887 R15 2.05807 0.00016 0.00000 0.00359 0.00359 2.06166 R16 3.52063 -0.00253 0.00000 -0.08988 -0.08985 3.43078 A1 2.08671 0.00030 0.00000 -0.02411 -0.02413 2.06258 A2 2.03704 -0.00010 0.00000 0.00434 0.00403 2.04107 A3 1.92914 0.00057 0.00000 -0.00669 -0.00702 1.92212 A4 2.09409 -0.00203 0.00000 -0.00472 -0.00524 2.08885 A5 2.01349 0.00089 0.00000 -0.00301 -0.00284 2.01065 A6 2.01220 0.00185 0.00000 -0.00028 -0.00014 2.01206 A7 1.86596 0.00065 0.00000 0.00243 0.00212 1.86807 A8 1.89561 0.00166 0.00000 -0.00081 -0.00092 1.89470 A9 2.19736 -0.00148 0.00000 -0.01744 -0.01753 2.17984 A10 1.94437 -0.00208 0.00000 0.00784 0.00797 1.95234 A11 1.64308 -0.00010 0.00000 0.02662 0.02685 1.66994 A12 1.89732 0.00067 0.00000 -0.01137 -0.01175 1.88557 A13 1.79580 0.00057 0.00000 0.01132 0.01102 1.80682 A14 1.70862 0.00098 0.00000 0.01376 0.01372 1.72235 A15 1.84515 -0.00262 0.00000 0.01474 0.01502 1.86017 A16 2.03704 -0.00010 0.00000 0.00434 0.00403 2.04107 A17 2.08671 0.00030 0.00000 -0.02411 -0.02413 2.06258 A18 1.92914 0.00057 0.00000 -0.00669 -0.00702 1.92212 A19 2.09409 -0.00203 0.00000 -0.00472 -0.00524 2.08885 A20 2.01349 0.00089 0.00000 -0.00301 -0.00284 2.01065 A21 2.01220 0.00185 0.00000 -0.00028 -0.00014 2.01206 A22 2.19736 -0.00148 0.00000 -0.01744 -0.01753 2.17984 A23 1.89561 0.00166 0.00000 -0.00081 -0.00092 1.89470 A24 1.89732 0.00067 0.00000 -0.01137 -0.01175 1.88557 A25 1.79580 0.00057 0.00000 0.01132 0.01102 1.80682 A26 1.84515 -0.00262 0.00000 0.01474 0.01502 1.86017 A27 1.70862 0.00098 0.00000 0.01376 0.01372 1.72235 A28 1.86596 0.00065 0.00000 0.00243 0.00212 1.86807 A29 1.64308 -0.00010 0.00000 0.02662 0.02685 1.66994 A30 1.94437 -0.00208 0.00000 0.00784 0.00797 1.95234 D1 3.00424 0.00190 0.00000 -0.02183 -0.02205 2.98219 D2 0.47318 0.00002 0.00000 -0.00840 -0.00855 0.46463 D3 -0.87984 0.00319 0.00000 -0.06058 -0.06053 -0.94036 D4 2.87229 0.00131 0.00000 -0.04715 -0.04702 2.82526 D5 -0.05045 -0.00563 0.00000 0.06357 0.06369 0.01325 D6 -2.15047 -0.00443 0.00000 0.05331 0.05350 -2.09697 D7 1.83899 -0.00603 0.00000 0.09200 0.09185 1.93084 D8 2.48104 -0.00407 0.00000 0.04925 0.04929 2.53033 D9 0.38101 -0.00287 0.00000 0.03898 0.03909 0.42010 D10 -1.91271 -0.00446 0.00000 0.07768 0.07744 -1.83526 D11 -1.03294 0.00246 0.00000 -0.01685 -0.01665 -1.04959 D12 1.05836 0.00285 0.00000 -0.00420 -0.00407 1.05428 D13 3.04818 0.00311 0.00000 -0.00222 -0.00207 3.04611 D14 1.03560 0.00370 0.00000 -0.01196 -0.01195 1.02365 D15 3.12690 0.00410 0.00000 0.00069 0.00062 3.12752 D16 -1.16646 0.00435 0.00000 0.00268 0.00262 -1.16384 D17 2.98951 0.00391 0.00000 -0.01058 -0.01051 2.97899 D18 -1.20238 0.00430 0.00000 0.00207 0.00206 -1.20032 D19 0.78745 0.00455 0.00000 0.00405 0.00406 0.79151 D20 0.96743 0.00464 0.00000 -0.03599 -0.03604 0.93139 D21 -1.56363 0.00276 0.00000 -0.02256 -0.02254 -1.58617 D22 -0.87984 0.00319 0.00000 -0.06058 -0.06053 -0.94036 D23 2.87229 0.00131 0.00000 -0.04715 -0.04702 2.82526 D24 3.00424 0.00190 0.00000 -0.02183 -0.02205 2.98219 D25 0.47318 0.00002 0.00000 -0.00840 -0.00855 0.46463 D26 1.83899 -0.00603 0.00000 0.09200 0.09185 1.93084 D27 -2.15047 -0.00443 0.00000 0.05331 0.05350 -2.09697 D28 -1.91271 -0.00446 0.00000 0.07768 0.07744 -1.83526 D29 0.38101 -0.00287 0.00000 0.03898 0.03909 0.42010 D30 0.96743 0.00464 0.00000 -0.03599 -0.03604 0.93139 D31 -1.56363 0.00276 0.00000 -0.02256 -0.02254 -1.58617 D32 -1.03294 0.00246 0.00000 -0.01685 -0.01665 -1.04959 D33 2.98951 0.00391 0.00000 -0.01058 -0.01051 2.97899 D34 1.03560 0.00370 0.00000 -0.01196 -0.01195 1.02365 D35 3.04818 0.00311 0.00000 -0.00222 -0.00207 3.04611 D36 0.78745 0.00455 0.00000 0.00405 0.00406 0.79151 D37 -1.16646 0.00435 0.00000 0.00268 0.00262 -1.16384 D38 1.05836 0.00285 0.00000 -0.00420 -0.00407 1.05428 D39 -1.20238 0.00430 0.00000 0.00207 0.00206 -1.20032 D40 3.12690 0.00410 0.00000 0.00069 0.00062 3.12752 D41 -0.05045 -0.00563 0.00000 0.06357 0.06369 0.01325 D42 2.48104 -0.00407 0.00000 0.04925 0.04929 2.53033 Item Value Threshold Converged? Maximum Force 0.006025 0.000450 NO RMS Force 0.002829 0.000300 NO Maximum Displacement 0.083771 0.001800 NO RMS Displacement 0.029131 0.001200 NO Predicted change in Energy= 4.454445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252482 -0.958357 0.268414 2 6 0 0.300044 0.250270 1.000266 3 6 0 0.781408 0.243772 2.354999 4 6 0 1.244857 -1.467355 2.746485 5 6 0 0.037109 -2.183196 2.580464 6 6 0 -0.693274 -2.070928 1.347179 7 1 0 -0.248236 -0.956068 -0.685647 8 1 0 -0.503331 0.938720 0.801063 9 1 0 -0.567770 -2.273495 3.466480 10 1 0 -0.800344 -2.860023 0.619204 11 1 0 -1.686603 -1.676702 1.566560 12 1 0 1.164418 -1.527830 0.206983 13 1 0 -0.013035 0.608897 3.007525 14 1 0 1.710796 0.683590 2.681924 15 1 0 2.002251 -1.606925 1.993775 16 1 0 1.694260 -1.447848 3.725573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413736 0.000000 3 C 2.465505 1.437725 0.000000 4 C 2.717485 2.625298 1.815489 0.000000 5 C 2.625298 2.913403 2.548527 1.413736 0.000000 6 C 1.815489 2.548527 2.923735 2.465505 1.437725 7 H 1.077477 2.144333 3.427143 3.777602 3.500678 8 H 2.110419 1.076595 2.132657 3.553875 3.633827 9 H 3.553875 3.633827 3.064686 2.110419 1.076595 10 H 2.201779 3.321142 3.892103 3.263081 2.237400 11 H 2.441568 2.825010 3.225048 3.166940 2.062939 12 H 1.076893 2.130276 2.810559 2.541495 2.708088 13 H 3.166940 2.062939 1.090984 2.441568 2.825010 14 H 3.263081 2.237400 1.078926 2.201779 3.321142 15 H 2.541495 2.708088 2.246335 1.076893 2.130276 16 H 3.777602 3.500678 2.360795 1.077477 2.144333 6 7 8 9 10 6 C 0.000000 7 H 2.360795 0.000000 8 H 3.064686 2.421900 0.000000 9 H 2.132657 4.367823 4.174557 0.000000 10 H 1.078926 2.373290 3.814674 2.916348 0.000000 11 H 1.090984 2.767788 2.970951 2.284217 1.755900 12 H 2.246335 1.766152 3.036146 3.765742 2.409347 13 H 3.225048 4.017954 2.284217 2.970951 4.284546 14 H 3.892103 4.226916 2.916348 3.814674 4.808101 15 H 2.810559 3.559158 3.765742 3.036146 3.363664 16 H 3.427143 4.844998 4.367823 2.421900 4.226916 11 12 13 14 15 11 H 0.000000 12 H 3.162109 0.000000 13 H 3.178234 3.714166 0.000000 14 H 4.284546 3.363664 1.755900 0.000000 15 H 3.714166 1.975055 3.162109 2.409347 0.000000 16 H 4.017954 3.559158 2.767788 2.373290 1.766152 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212978 1.341947 0.521687 2 6 0 -1.272094 0.709758 -0.169152 3 6 0 -1.272094 -0.720301 -0.317431 4 6 0 0.212978 -1.341947 0.521687 5 6 0 1.272094 -0.709758 -0.169152 6 6 0 1.272094 0.720301 -0.317431 7 1 0 -0.155901 2.417477 0.491131 8 1 0 -1.664855 1.258964 -1.007704 9 1 0 1.664855 -1.258964 -1.007704 10 1 0 1.960323 1.391614 0.172222 11 1 0 1.267124 0.959005 -1.381969 12 1 0 0.001564 0.987526 1.515698 13 1 0 -1.267124 -0.959005 -1.381969 14 1 0 -1.960323 -1.391614 0.172222 15 1 0 -0.001564 -0.987526 1.515698 16 1 0 0.155901 -2.417477 0.491131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6241399 4.2841543 2.7194183 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 235.4406004970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.524302309 A.U. after 13 cycles Convg = 0.7049D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008956522 -0.000989673 -0.001798499 2 6 -0.008246426 0.005834124 0.003327613 3 6 0.000664577 -0.000247692 0.002971935 4 6 0.005503407 -0.005152138 -0.005253696 5 6 -0.009165455 0.001561520 0.005164266 6 6 -0.001622996 0.000654778 -0.002504508 7 1 -0.003072903 0.003453693 0.001567206 8 1 -0.006216767 -0.004311732 0.002178124 9 1 -0.001465363 0.007574693 0.001568497 10 1 0.010795437 -0.000893522 -0.000973009 11 1 -0.003097989 -0.004843943 -0.004991476 12 1 -0.001833940 -0.003286424 -0.001885405 13 1 0.005063534 0.004009083 0.004032867 14 1 0.005632356 -0.006084134 -0.007038925 15 1 0.002512912 0.002998032 0.001554266 16 1 -0.004406907 -0.000276666 0.002080742 ------------------------------------------------------------------- Cartesian Forces: Max 0.010795437 RMS 0.004503119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005918691 RMS 0.002780970 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 33 34 Eigenvalues --- -0.00185 0.01063 0.01386 0.02194 0.03040 Eigenvalues --- 0.03825 0.04534 0.04950 0.05302 0.05633 Eigenvalues --- 0.06128 0.06285 0.06635 0.07040 0.07760 Eigenvalues --- 0.07919 0.08061 0.08139 0.08701 0.09395 Eigenvalues --- 0.09899 0.10587 0.13508 0.13555 0.15650 Eigenvalues --- 0.19324 0.21375 0.30793 0.34435 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34497 0.34597 0.37701 0.38622 0.40932 Eigenvalues --- 0.42263 0.531071000.000001000.000001000.00000 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 0.04960 0.00433 0.00796 0.03999 0.00007 R6 R7 R8 R9 R10 1 -0.25838 0.01196 0.00723 0.04960 0.00796 R11 R12 R13 R14 R15 1 0.00433 0.03999 0.00007 0.00723 0.01196 R16 A1 A2 A3 A4 1 -0.25838 -0.05896 0.00609 -0.02429 -0.03963 A5 A6 A7 A8 A9 1 -0.00900 0.00433 0.01448 -0.01871 -0.03864 A10 A11 A12 A13 A14 1 0.01480 0.07769 -0.03147 0.02246 0.03860 A15 A16 A17 A18 A19 1 0.04896 0.00609 -0.05896 -0.02429 -0.03963 A20 A21 A22 A23 A24 1 -0.00900 0.00433 -0.03864 -0.01871 -0.03147 A25 A26 A27 A28 A29 1 0.02246 0.04896 0.03860 0.01448 0.07769 A30 D1 D2 D3 D4 1 0.01480 -0.07275 -0.00331 -0.18065 -0.11121 D5 D6 D7 D8 D9 1 0.22288 0.20733 0.31771 0.14884 0.13329 D10 D11 D12 D13 D14 1 0.24367 -0.09125 -0.06326 -0.05968 -0.09655 D15 D16 D17 D18 D19 1 -0.06856 -0.06498 -0.09076 -0.06277 -0.05919 D20 D21 D22 D23 D24 1 -0.11843 -0.04899 -0.18065 -0.11121 -0.07275 D25 D26 D27 D28 D29 1 -0.00331 0.31771 0.20733 0.24367 0.13329 D30 D31 D32 D33 D34 1 -0.11843 -0.04899 -0.09125 -0.09076 -0.09655 D35 D36 D37 D38 D39 1 -0.05968 -0.05919 -0.06498 -0.06326 -0.06277 D40 D41 D42 1 -0.06856 0.22288 0.14884 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04022 0.04960 -0.01805 -0.00185 2 R2 0.00419 0.00433 0.00000 0.01063 3 R3 0.00308 0.00796 -0.00916 0.01386 4 R4 -0.08339 0.03999 0.00000 0.02194 5 R5 0.00000 0.00007 -0.00301 0.03040 6 R6 0.58565 -0.25838 0.00000 0.03825 7 R7 -0.00419 0.01196 0.00000 0.04534 8 R8 -0.00308 0.00723 0.00000 0.04950 9 R9 -0.04022 0.04960 0.00043 0.05302 10 R10 -0.00308 0.00796 0.00024 0.05633 11 R11 -0.00419 0.00433 0.00085 0.06128 12 R12 0.08339 0.03999 0.00000 0.06285 13 R13 0.00000 0.00007 0.00302 0.06635 14 R14 0.00308 0.00723 0.00000 0.07040 15 R15 0.00419 0.01196 0.00183 0.07760 16 R16 -0.58565 -0.25838 0.00000 0.07919 17 A1 -0.08247 -0.05896 0.00086 0.08061 18 A2 -0.00383 0.00609 0.00000 0.08139 19 A3 -0.03176 -0.02429 -0.00006 0.08701 20 A4 0.01911 -0.03963 0.00000 0.09395 21 A5 -0.00682 -0.00900 0.00000 0.09899 22 A6 -0.02217 0.00433 0.00158 0.10587 23 A7 -0.08361 0.01448 0.00000 0.13508 24 A8 0.03497 -0.01871 0.00123 0.13555 25 A9 0.05268 -0.03864 0.00064 0.15650 26 A10 -0.06521 0.01480 0.00000 0.19324 27 A11 -0.00394 0.07769 -0.00078 0.21375 28 A12 0.03713 -0.03147 -0.00460 0.30793 29 A13 -0.10790 0.02246 -0.00033 0.34435 30 A14 0.02524 0.03860 0.00000 0.34436 31 A15 -0.07601 0.04896 0.00000 0.34436 32 A16 0.00383 0.00609 0.00025 0.34438 33 A17 0.08247 -0.05896 0.00016 0.34441 34 A18 0.03176 -0.02429 0.00000 0.34441 35 A19 -0.01911 -0.03963 0.00000 0.34441 36 A20 0.00682 -0.00900 0.00069 0.34497 37 A21 0.02217 0.00433 0.00000 0.34597 38 A22 -0.05268 -0.03864 0.00000 0.37701 39 A23 -0.03497 -0.01871 -0.00007 0.38622 40 A24 -0.03713 -0.03147 0.00000 0.40932 41 A25 0.10790 0.02246 -0.00180 0.42263 42 A26 0.07601 0.04896 0.01475 0.53107 43 A27 -0.02524 0.03860 0.000001000.00000 44 A28 0.08361 0.01448 0.000001000.00000 45 A29 0.00393 0.07769 0.000001000.00000 46 A30 0.06521 0.01480 0.000001000.00000 47 D1 0.13132 -0.07275 0.000001000.00000 48 D2 0.15555 -0.00331 0.000001000.00000 49 D3 -0.03159 -0.18065 0.000001000.00000 50 D4 -0.00735 -0.11121 0.000001000.00000 51 D5 0.05987 0.22288 0.000001000.00000 52 D6 0.16623 0.20733 0.000001000.00000 53 D7 0.01373 0.31771 0.000001000.00000 54 D8 0.04084 0.14884 0.000001000.00000 55 D9 0.14720 0.13329 0.000001000.00000 56 D10 -0.00530 0.24367 0.000001000.00000 57 D11 0.04843 -0.09125 0.000001000.00000 58 D12 0.02743 -0.06326 0.000001000.00000 59 D13 0.04902 -0.05968 0.000001000.00000 60 D14 0.00153 -0.09655 0.000001000.00000 61 D15 -0.01947 -0.06856 0.000001000.00000 62 D16 0.00212 -0.06498 0.000001000.00000 63 D17 0.02332 -0.09076 0.000001000.00000 64 D18 0.00233 -0.06277 0.000001000.00000 65 D19 0.02391 -0.05919 0.000001000.00000 66 D20 -0.00218 -0.11843 0.000001000.00000 67 D21 -0.02642 -0.04899 0.000001000.00000 68 D22 0.03159 -0.18065 0.000001000.00000 69 D23 0.00735 -0.11121 0.000001000.00000 70 D24 -0.13132 -0.07275 0.000001000.00000 71 D25 -0.15555 -0.00331 0.000001000.00000 72 D26 -0.01373 0.31771 0.000001000.00000 73 D27 -0.16623 0.20733 0.000001000.00000 74 D28 0.00530 0.24367 0.000001000.00000 75 D29 -0.14720 0.13329 0.000001000.00000 76 D30 0.00218 -0.11843 0.000001000.00000 77 D31 0.02642 -0.04899 0.000001000.00000 78 D32 -0.04843 -0.09125 0.000001000.00000 79 D33 -0.02332 -0.09076 0.000001000.00000 80 D34 -0.00153 -0.09655 0.000001000.00000 81 D35 -0.04902 -0.05968 0.000001000.00000 82 D36 -0.02391 -0.05919 0.000001000.00000 83 D37 -0.00212 -0.06498 0.000001000.00000 84 D38 -0.02743 -0.06326 0.000001000.00000 85 D39 -0.00233 -0.06277 0.000001000.00000 86 D40 0.01947 -0.06856 0.000001000.00000 87 D41 -0.05987 0.22288 0.000001000.00000 88 D42 -0.04084 0.14884 0.000001000.00000 RFO step: Lambda0=1.715097774D-02 Lambda=-5.33810675D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.02682611 RMS(Int)= 0.00054166 Iteration 2 RMS(Cart)= 0.00061523 RMS(Int)= 0.00018485 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00018485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67157 0.00319 0.00000 0.01607 0.01609 2.68767 R2 2.03614 0.00005 0.00000 0.00155 0.00155 2.03769 R3 2.03503 0.00029 0.00000 0.00299 0.00299 2.03803 R4 2.71691 0.00232 0.00000 0.01170 0.01171 2.72861 R5 2.03447 0.00148 0.00000 -0.00014 -0.00014 2.03433 R6 3.43078 -0.00252 0.00000 -0.09432 -0.09434 3.33643 R7 2.06166 0.00007 0.00000 0.00322 0.00322 2.06488 R8 2.03887 0.00024 0.00000 0.00238 0.00238 2.04125 R9 2.67157 0.00319 0.00000 0.01607 0.01609 2.68767 R10 2.03503 0.00029 0.00000 0.00299 0.00299 2.03803 R11 2.03614 0.00005 0.00000 0.00155 0.00155 2.03769 R12 2.71691 0.00232 0.00000 0.01170 0.01171 2.72861 R13 2.03447 0.00148 0.00000 -0.00014 -0.00014 2.03433 R14 2.03887 0.00024 0.00000 0.00238 0.00238 2.04125 R15 2.06166 0.00007 0.00000 0.00322 0.00322 2.06488 R16 3.43078 -0.00252 0.00000 -0.09432 -0.09434 3.33643 A1 2.06258 0.00055 0.00000 -0.02305 -0.02322 2.03936 A2 2.04107 -0.00024 0.00000 0.00012 -0.00023 2.04084 A3 1.92212 0.00051 0.00000 -0.00870 -0.00907 1.91305 A4 2.08885 -0.00285 0.00000 -0.01113 -0.01147 2.07738 A5 2.01065 0.00134 0.00000 -0.00010 0.00003 2.01067 A6 2.01206 0.00215 0.00000 0.00338 0.00342 2.01548 A7 1.86807 0.00196 0.00000 0.01452 0.01431 1.88238 A8 1.89470 0.00111 0.00000 -0.00445 -0.00463 1.89007 A9 2.17984 -0.00151 0.00000 -0.02132 -0.02166 2.15818 A10 1.95234 -0.00264 0.00000 0.00254 0.00264 1.95497 A11 1.66994 -0.00058 0.00000 0.02464 0.02497 1.69491 A12 1.88557 0.00101 0.00000 -0.00988 -0.01026 1.87531 A13 1.80682 0.00045 0.00000 0.01572 0.01552 1.82233 A14 1.72235 0.00092 0.00000 0.01336 0.01331 1.73565 A15 1.86017 -0.00251 0.00000 0.01538 0.01567 1.87585 A16 2.04107 -0.00024 0.00000 0.00012 -0.00023 2.04084 A17 2.06258 0.00055 0.00000 -0.02305 -0.02322 2.03936 A18 1.92212 0.00051 0.00000 -0.00870 -0.00907 1.91305 A19 2.08885 -0.00285 0.00000 -0.01113 -0.01147 2.07738 A20 2.01065 0.00134 0.00000 -0.00010 0.00003 2.01067 A21 2.01206 0.00215 0.00000 0.00338 0.00342 2.01548 A22 2.17984 -0.00151 0.00000 -0.02132 -0.02166 2.15818 A23 1.89470 0.00111 0.00000 -0.00445 -0.00463 1.89007 A24 1.88557 0.00101 0.00000 -0.00988 -0.01026 1.87531 A25 1.80682 0.00045 0.00000 0.01572 0.01552 1.82233 A26 1.86017 -0.00251 0.00000 0.01538 0.01567 1.87585 A27 1.72235 0.00092 0.00000 0.01336 0.01331 1.73565 A28 1.86807 0.00196 0.00000 0.01452 0.01431 1.88238 A29 1.66994 -0.00058 0.00000 0.02464 0.02497 1.69491 A30 1.95234 -0.00264 0.00000 0.00254 0.00264 1.95497 D1 2.98219 0.00190 0.00000 -0.02286 -0.02313 2.95906 D2 0.46463 0.00004 0.00000 -0.01159 -0.01181 0.45282 D3 -0.94036 0.00316 0.00000 -0.06658 -0.06649 -1.00686 D4 2.82526 0.00131 0.00000 -0.05530 -0.05518 2.77009 D5 0.01325 -0.00592 0.00000 0.05464 0.05473 0.06798 D6 -2.09697 -0.00451 0.00000 0.04574 0.04591 -2.05106 D7 1.93084 -0.00590 0.00000 0.08794 0.08766 2.01850 D8 2.53033 -0.00434 0.00000 0.04216 0.04221 2.57254 D9 0.42010 -0.00293 0.00000 0.03326 0.03339 0.45350 D10 -1.83526 -0.00432 0.00000 0.07546 0.07514 -1.76013 D11 -1.04959 0.00231 0.00000 -0.00335 -0.00316 -1.05275 D12 1.05428 0.00254 0.00000 0.00673 0.00690 1.06118 D13 3.04611 0.00270 0.00000 0.00717 0.00731 3.05342 D14 1.02365 0.00339 0.00000 0.00176 0.00177 1.02542 D15 3.12752 0.00362 0.00000 0.01185 0.01183 3.13935 D16 -1.16384 0.00378 0.00000 0.01229 0.01224 -1.15159 D17 2.97899 0.00352 0.00000 0.00313 0.00306 2.98206 D18 -1.20032 0.00375 0.00000 0.01322 0.01313 -1.18719 D19 0.79151 0.00392 0.00000 0.01366 0.01353 0.80505 D20 0.93139 0.00443 0.00000 -0.04103 -0.04108 0.89031 D21 -1.58617 0.00258 0.00000 -0.02976 -0.02976 -1.61593 D22 -0.94036 0.00316 0.00000 -0.06658 -0.06649 -1.00686 D23 2.82526 0.00131 0.00000 -0.05530 -0.05518 2.77009 D24 2.98219 0.00190 0.00000 -0.02286 -0.02313 2.95906 D25 0.46463 0.00004 0.00000 -0.01159 -0.01181 0.45282 D26 1.93084 -0.00590 0.00000 0.08794 0.08766 2.01850 D27 -2.09697 -0.00451 0.00000 0.04574 0.04591 -2.05106 D28 -1.83526 -0.00432 0.00000 0.07546 0.07514 -1.76013 D29 0.42010 -0.00293 0.00000 0.03326 0.03339 0.45350 D30 0.93139 0.00443 0.00000 -0.04103 -0.04108 0.89031 D31 -1.58617 0.00258 0.00000 -0.02976 -0.02976 -1.61593 D32 -1.04959 0.00231 0.00000 -0.00335 -0.00316 -1.05275 D33 2.97899 0.00352 0.00000 0.00313 0.00306 2.98206 D34 1.02365 0.00339 0.00000 0.00176 0.00177 1.02542 D35 3.04611 0.00270 0.00000 0.00717 0.00731 3.05342 D36 0.79151 0.00392 0.00000 0.01366 0.01353 0.80505 D37 -1.16384 0.00378 0.00000 0.01229 0.01224 -1.15159 D38 1.05428 0.00254 0.00000 0.00673 0.00690 1.06118 D39 -1.20032 0.00375 0.00000 0.01322 0.01313 -1.18719 D40 3.12752 0.00362 0.00000 0.01185 0.01183 3.13935 D41 0.01325 -0.00592 0.00000 0.05464 0.05473 0.06798 D42 2.53033 -0.00434 0.00000 0.04216 0.04221 2.57254 Item Value Threshold Converged? Maximum Force 0.005919 0.000450 NO RMS Force 0.002781 0.000300 NO Maximum Displacement 0.084956 0.001800 NO RMS Displacement 0.027051 0.001200 NO Predicted change in Energy= 3.413416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233249 -0.980328 0.274658 2 6 0 0.318148 0.243373 0.994482 3 6 0 0.781083 0.221087 2.361998 4 6 0 1.245834 -1.437630 2.749145 5 6 0 0.052643 -2.190587 2.569842 6 6 0 -0.684633 -2.051775 1.336124 7 1 0 -0.275685 -0.952041 -0.675561 8 1 0 -0.459833 0.956015 0.780497 9 1 0 -0.546143 -2.318452 3.455284 10 1 0 -0.822931 -2.855430 0.627737 11 1 0 -1.672570 -1.648045 1.570541 12 1 0 1.140070 -1.556787 0.182545 13 1 0 -0.027181 0.580288 3.003599 14 1 0 1.692912 0.696187 2.693129 15 1 0 2.026416 -1.577890 2.018302 16 1 0 1.673653 -1.431464 3.738925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422251 0.000000 3 C 2.469921 1.443920 0.000000 4 C 2.712479 2.601003 1.765564 0.000000 5 C 2.601003 2.911428 2.527844 1.422251 0.000000 6 C 1.765564 2.527844 2.892515 2.469921 1.443920 7 H 1.078300 2.137918 3.423412 3.778813 3.489189 8 H 2.117938 1.076523 2.140359 3.537571 3.655884 9 H 3.537571 3.655884 3.066930 2.117938 1.076523 10 H 2.180869 3.322520 3.878850 3.284863 2.231685 11 H 2.399439 2.805755 3.184411 3.154436 2.066232 12 H 1.078477 2.139012 2.835440 2.571541 2.698775 13 H 3.154436 2.066232 1.092689 2.399439 2.805755 14 H 3.284863 2.231685 1.080185 2.180869 3.322520 15 H 2.571541 2.698775 2.214791 1.078477 2.139012 16 H 3.778813 3.489189 2.328848 1.078300 2.137918 6 7 8 9 10 6 C 0.000000 7 H 2.328848 0.000000 8 H 3.066930 2.407217 0.000000 9 H 2.140359 4.359370 4.228956 0.000000 10 H 1.080185 2.370856 3.831748 2.891363 0.000000 11 H 1.092689 2.735084 2.979267 2.295766 1.751726 12 H 2.214791 1.762506 3.038324 3.759557 2.395421 13 H 3.184411 3.993245 2.295766 2.979267 4.252305 14 H 3.878850 4.235576 2.891363 3.831748 4.817603 15 H 2.835440 3.598368 3.759557 3.038324 3.418269 16 H 3.423412 4.849479 4.359370 2.407217 4.235576 11 12 13 14 15 11 H 0.000000 12 H 3.137803 0.000000 13 H 3.118722 3.726649 0.000000 14 H 4.252305 3.418269 1.751726 0.000000 15 H 3.726649 2.038641 3.137803 2.395421 0.000000 16 H 3.993245 3.598368 2.735084 2.370856 1.762506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164136 1.346271 0.507749 2 6 0 -1.261244 0.726889 -0.152190 3 6 0 -1.261244 -0.707761 -0.315548 4 6 0 0.164136 -1.346271 0.507749 5 6 0 1.261244 -0.726889 -0.152190 6 6 0 1.261244 0.707761 -0.315548 7 1 0 -0.111219 2.422187 0.459449 8 1 0 -1.678214 1.286318 -0.971992 9 1 0 1.678214 -1.286318 -0.971992 10 1 0 1.986300 1.362694 0.145055 11 1 0 1.250819 0.931160 -1.385105 12 1 0 0.049981 1.018094 1.512521 13 1 0 -1.250819 -0.931160 -1.385105 14 1 0 -1.986300 -1.362694 0.145055 15 1 0 -0.049981 -1.018094 1.512521 16 1 0 0.111219 -2.422187 0.459449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6301469 4.3729583 2.7353666 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 236.1808893033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.520918659 A.U. after 11 cycles Convg = 0.4511D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009260873 -0.001674551 -0.002206424 2 6 -0.008339735 0.005625355 0.003341395 3 6 0.000591603 0.000125785 0.003745235 4 6 0.006319012 -0.004942959 -0.005391980 5 6 -0.009088160 0.001777091 0.005158294 6 6 -0.002408465 0.000645921 -0.002859141 7 1 -0.002604847 0.002728641 0.001400337 8 1 -0.005933335 -0.003749737 0.002179218 9 1 -0.001686475 0.006986228 0.001537009 10 1 0.009718374 -0.001125321 -0.000971410 11 1 -0.003068827 -0.004188606 -0.004610202 12 1 -0.000918274 -0.002853560 -0.001079652 13 1 0.004420751 0.003614381 0.003950860 14 1 0.005328316 -0.005265715 -0.006366952 15 1 0.002075066 0.002362216 0.000515477 16 1 -0.003665878 -0.000065170 0.001657934 ------------------------------------------------------------------- Cartesian Forces: Max 0.009718374 RMS 0.004308034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005894815 RMS 0.002646583 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 35 Eigenvalues --- -0.00481 0.01044 0.01499 0.02211 0.03159 Eigenvalues --- 0.03767 0.04512 0.04923 0.05199 0.05619 Eigenvalues --- 0.06088 0.06245 0.06557 0.07020 0.07731 Eigenvalues --- 0.08062 0.08180 0.08360 0.08875 0.09527 Eigenvalues --- 0.09981 0.10737 0.13415 0.13476 0.15717 Eigenvalues --- 0.19419 0.21468 0.30673 0.34435 0.34436 Eigenvalues --- 0.34436 0.34438 0.34440 0.34441 0.34441 Eigenvalues --- 0.34496 0.34597 0.37783 0.38630 0.40807 Eigenvalues --- 0.42309 0.527861000.000001000.000001000.00000 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 0.05695 0.00451 0.01337 0.04040 -0.00082 R6 R7 R8 R9 R10 1 -0.25335 0.01387 0.00786 0.05695 0.01337 R11 R12 R13 R14 R15 1 0.00451 0.04040 -0.00082 0.00786 0.01387 R16 A1 A2 A3 A4 1 -0.25335 -0.06141 0.00402 -0.01976 -0.03446 A5 A6 A7 A8 A9 1 -0.00248 0.00793 -0.01171 0.00084 -0.05574 A10 A11 A12 A13 A14 1 0.01448 0.09743 -0.03215 -0.00050 0.06209 A15 A16 A17 A18 A19 1 0.04564 0.00402 -0.06141 -0.01976 -0.03446 A20 A21 A22 A23 A24 1 -0.00248 0.00793 -0.05574 0.00084 -0.03215 A25 A26 A27 A28 A29 1 -0.00050 0.04564 0.06209 -0.01171 0.09743 A30 D1 D2 D3 D4 1 0.01448 -0.05605 -0.01413 -0.15452 -0.11260 D5 D6 D7 D8 D9 1 0.21393 0.20288 0.30127 0.16821 0.15716 D10 D11 D12 D13 D14 1 0.25555 -0.11251 -0.08343 -0.06429 -0.11040 D15 D16 D17 D18 D19 1 -0.08132 -0.06219 -0.09461 -0.06553 -0.04639 D20 D21 D22 D23 D24 1 -0.07817 -0.03625 -0.15452 -0.11260 -0.05605 D25 D26 D27 D28 D29 1 -0.01413 0.30127 0.20288 0.25555 0.15716 D30 D31 D32 D33 D34 1 -0.07817 -0.03625 -0.11251 -0.09461 -0.11040 D35 D36 D37 D38 D39 1 -0.06429 -0.04639 -0.06219 -0.08343 -0.06553 D40 D41 D42 1 -0.08132 0.21393 0.16821 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04035 0.05695 -0.01653 -0.00481 2 R2 0.00420 0.00451 0.00000 0.01044 3 R3 0.00308 0.01337 -0.00675 0.01499 4 R4 -0.08508 0.04040 0.00000 0.02211 5 R5 0.00000 -0.00082 -0.00052 0.03159 6 R6 0.58551 -0.25335 0.00000 0.03767 7 R7 -0.00420 0.01387 0.00000 0.04512 8 R8 -0.00309 0.00786 0.00000 0.04923 9 R9 -0.04035 0.05695 0.00004 0.05199 10 R10 -0.00308 0.01337 -0.00106 0.05619 11 R11 -0.00420 0.00451 0.00131 0.06088 12 R12 0.08508 0.04040 0.00000 0.06245 13 R13 0.00000 -0.00082 0.00343 0.06557 14 R14 0.00309 0.00786 0.00000 0.07020 15 R15 0.00420 0.01387 0.00344 0.07731 16 R16 -0.58551 -0.25335 0.00000 0.08062 17 A1 -0.08608 -0.06141 0.00177 0.08180 18 A2 -0.00578 0.00402 0.00000 0.08360 19 A3 -0.03355 -0.01976 -0.00133 0.08875 20 A4 0.01506 -0.03446 0.00000 0.09527 21 A5 -0.00443 -0.00248 0.00000 0.09981 22 A6 -0.02223 0.00793 0.00241 0.10737 23 A7 -0.08127 -0.01171 0.00000 0.13415 24 A8 0.03542 0.00084 0.00060 0.13476 25 A9 0.05523 -0.05574 0.00283 0.15717 26 A10 -0.06636 0.01448 0.00000 0.19419 27 A11 -0.00556 0.09743 -0.00035 0.21468 28 A12 0.04012 -0.03215 -0.00463 0.30673 29 A13 -0.10920 -0.00050 -0.00069 0.34435 30 A14 0.02690 0.06209 0.00000 0.34436 31 A15 -0.07827 0.04564 0.00000 0.34436 32 A16 0.00578 0.00402 0.00034 0.34438 33 A17 0.08608 -0.06141 0.00083 0.34440 34 A18 0.03355 -0.01976 0.00000 0.34441 35 A19 -0.01506 -0.03446 0.00000 0.34441 36 A20 0.00443 -0.00248 0.00116 0.34496 37 A21 0.02223 0.00793 0.00000 0.34597 38 A22 -0.05523 -0.05574 0.00000 0.37783 39 A23 -0.03542 0.00084 0.00038 0.38630 40 A24 -0.04012 -0.03215 0.00000 0.40807 41 A25 0.10920 -0.00050 -0.00240 0.42309 42 A26 0.07827 0.04564 0.01490 0.52786 43 A27 -0.02690 0.06209 0.000001000.00000 44 A28 0.08127 -0.01171 0.000001000.00000 45 A29 0.00556 0.09743 0.000001000.00000 46 A30 0.06636 0.01448 0.000001000.00000 47 D1 0.12745 -0.05605 0.000001000.00000 48 D2 0.15388 -0.01413 0.000001000.00000 49 D3 -0.03325 -0.15452 0.000001000.00000 50 D4 -0.00682 -0.11260 0.000001000.00000 51 D5 0.05914 0.21393 0.000001000.00000 52 D6 0.16584 0.20288 0.000001000.00000 53 D7 0.01677 0.30127 0.000001000.00000 54 D8 0.03891 0.16821 0.000001000.00000 55 D9 0.14562 0.15716 0.000001000.00000 56 D10 -0.00346 0.25555 0.000001000.00000 57 D11 0.04928 -0.11251 0.000001000.00000 58 D12 0.02819 -0.08343 0.000001000.00000 59 D13 0.05098 -0.06429 0.000001000.00000 60 D14 0.00138 -0.11040 0.000001000.00000 61 D15 -0.01971 -0.08132 0.000001000.00000 62 D16 0.00307 -0.06219 0.000001000.00000 63 D17 0.02374 -0.09461 0.000001000.00000 64 D18 0.00265 -0.06553 0.000001000.00000 65 D19 0.02544 -0.04639 0.000001000.00000 66 D20 0.00019 -0.07817 0.000001000.00000 67 D21 -0.02624 -0.03625 0.000001000.00000 68 D22 0.03325 -0.15452 0.000001000.00000 69 D23 0.00682 -0.11260 0.000001000.00000 70 D24 -0.12745 -0.05605 0.000001000.00000 71 D25 -0.15388 -0.01413 0.000001000.00000 72 D26 -0.01677 0.30127 0.000001000.00000 73 D27 -0.16584 0.20288 0.000001000.00000 74 D28 0.00346 0.25555 0.000001000.00000 75 D29 -0.14562 0.15716 0.000001000.00000 76 D30 -0.00019 -0.07817 0.000001000.00000 77 D31 0.02624 -0.03625 0.000001000.00000 78 D32 -0.04928 -0.11251 0.000001000.00000 79 D33 -0.02374 -0.09461 0.000001000.00000 80 D34 -0.00138 -0.11040 0.000001000.00000 81 D35 -0.05098 -0.06429 0.000001000.00000 82 D36 -0.02544 -0.04639 0.000001000.00000 83 D37 -0.00307 -0.06219 0.000001000.00000 84 D38 -0.02819 -0.08343 0.000001000.00000 85 D39 -0.00265 -0.06553 0.000001000.00000 86 D40 0.01971 -0.08132 0.000001000.00000 87 D41 -0.05914 0.21393 0.000001000.00000 88 D42 -0.03891 0.16821 0.000001000.00000 RFO step: Lambda0=1.429556065D-02 Lambda=-3.50422136D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.02710649 RMS(Int)= 0.00061901 Iteration 2 RMS(Cart)= 0.00060127 RMS(Int)= 0.00015635 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00015635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68767 0.00365 0.00000 0.01928 0.01920 2.70687 R2 2.03769 0.00007 0.00000 0.00160 0.00160 2.03929 R3 2.03803 0.00085 0.00000 0.00538 0.00538 2.04341 R4 2.72861 0.00214 0.00000 0.01194 0.01192 2.74053 R5 2.03433 0.00137 0.00000 -0.00052 -0.00052 2.03382 R6 3.33643 -0.00227 0.00000 -0.09083 -0.09075 3.24568 R7 2.06488 0.00024 0.00000 0.00416 0.00416 2.06905 R8 2.04125 0.00023 0.00000 0.00266 0.00266 2.04391 R9 2.68767 0.00365 0.00000 0.01928 0.01920 2.70687 R10 2.03803 0.00085 0.00000 0.00538 0.00538 2.04341 R11 2.03769 0.00007 0.00000 0.00160 0.00160 2.03929 R12 2.72861 0.00214 0.00000 0.01194 0.01192 2.74053 R13 2.03433 0.00137 0.00000 -0.00052 -0.00052 2.03382 R14 2.04125 0.00023 0.00000 0.00266 0.00266 2.04391 R15 2.06488 0.00024 0.00000 0.00416 0.00416 2.06905 R16 3.33643 -0.00227 0.00000 -0.09083 -0.09075 3.24568 A1 2.03936 0.00086 0.00000 -0.02454 -0.02450 2.01486 A2 2.04084 -0.00042 0.00000 0.00002 -0.00029 2.04055 A3 1.91305 0.00053 0.00000 -0.00577 -0.00623 1.90682 A4 2.07738 -0.00212 0.00000 -0.00801 -0.00839 2.06899 A5 2.01067 0.00116 0.00000 0.00371 0.00383 2.01450 A6 2.01548 0.00190 0.00000 0.00548 0.00567 2.02115 A7 1.88238 0.00103 0.00000 0.00027 0.00018 1.88256 A8 1.89007 0.00162 0.00000 0.00506 0.00490 1.89497 A9 2.15818 -0.00157 0.00000 -0.02873 -0.02879 2.12939 A10 1.95497 -0.00242 0.00000 0.00274 0.00285 1.95782 A11 1.69491 -0.00006 0.00000 0.03439 0.03454 1.72944 A12 1.87531 0.00080 0.00000 -0.00973 -0.01009 1.86522 A13 1.82233 -0.00006 0.00000 0.00307 0.00291 1.82524 A14 1.73565 0.00161 0.00000 0.02505 0.02504 1.76069 A15 1.87585 -0.00280 0.00000 0.01381 0.01384 1.88969 A16 2.04084 -0.00042 0.00000 0.00002 -0.00029 2.04055 A17 2.03936 0.00086 0.00000 -0.02454 -0.02450 2.01486 A18 1.91305 0.00053 0.00000 -0.00577 -0.00623 1.90682 A19 2.07738 -0.00212 0.00000 -0.00801 -0.00839 2.06899 A20 2.01067 0.00116 0.00000 0.00371 0.00383 2.01450 A21 2.01548 0.00190 0.00000 0.00548 0.00567 2.02115 A22 2.15818 -0.00157 0.00000 -0.02873 -0.02879 2.12939 A23 1.89007 0.00162 0.00000 0.00506 0.00490 1.89497 A24 1.87531 0.00080 0.00000 -0.00973 -0.01009 1.86522 A25 1.82233 -0.00006 0.00000 0.00307 0.00291 1.82524 A26 1.87585 -0.00280 0.00000 0.01381 0.01384 1.88969 A27 1.73565 0.00161 0.00000 0.02505 0.02504 1.76069 A28 1.88238 0.00103 0.00000 0.00027 0.00018 1.88256 A29 1.69491 -0.00006 0.00000 0.03439 0.03454 1.72944 A30 1.95497 -0.00242 0.00000 0.00274 0.00285 1.95782 D1 2.95906 0.00217 0.00000 -0.01477 -0.01488 2.94418 D2 0.45282 -0.00002 0.00000 -0.01876 -0.01882 0.43400 D3 -1.00686 0.00353 0.00000 -0.05253 -0.05241 -1.05927 D4 2.77009 0.00134 0.00000 -0.05651 -0.05635 2.71374 D5 0.06798 -0.00573 0.00000 0.05213 0.05234 0.12031 D6 -2.05106 -0.00436 0.00000 0.04574 0.04594 -2.00512 D7 2.01850 -0.00589 0.00000 0.08114 0.08102 2.09952 D8 2.57254 -0.00379 0.00000 0.05548 0.05562 2.62815 D9 0.45350 -0.00243 0.00000 0.04910 0.04922 0.50272 D10 -1.76013 -0.00396 0.00000 0.08450 0.08430 -1.67582 D11 -1.05275 0.00163 0.00000 -0.01792 -0.01777 -1.07052 D12 1.06118 0.00179 0.00000 -0.00678 -0.00669 1.05449 D13 3.05342 0.00214 0.00000 0.00186 0.00208 3.05550 D14 1.02542 0.00285 0.00000 -0.00989 -0.00990 1.01552 D15 3.13935 0.00301 0.00000 0.00125 0.00118 3.14053 D16 -1.15159 0.00337 0.00000 0.00990 0.00995 -1.14165 D17 2.98206 0.00300 0.00000 -0.00321 -0.00318 2.97888 D18 -1.18719 0.00316 0.00000 0.00793 0.00790 -1.17930 D19 0.80505 0.00351 0.00000 0.01657 0.01667 0.82171 D20 0.89031 0.00525 0.00000 -0.02039 -0.02039 0.86991 D21 -1.61593 0.00306 0.00000 -0.02438 -0.02433 -1.64027 D22 -1.00686 0.00353 0.00000 -0.05253 -0.05241 -1.05927 D23 2.77009 0.00134 0.00000 -0.05651 -0.05635 2.71374 D24 2.95906 0.00217 0.00000 -0.01477 -0.01488 2.94418 D25 0.45282 -0.00002 0.00000 -0.01876 -0.01882 0.43400 D26 2.01850 -0.00589 0.00000 0.08114 0.08102 2.09952 D27 -2.05106 -0.00436 0.00000 0.04574 0.04594 -2.00512 D28 -1.76013 -0.00396 0.00000 0.08450 0.08430 -1.67582 D29 0.45350 -0.00243 0.00000 0.04910 0.04922 0.50272 D30 0.89031 0.00525 0.00000 -0.02039 -0.02039 0.86991 D31 -1.61593 0.00306 0.00000 -0.02438 -0.02433 -1.64027 D32 -1.05275 0.00163 0.00000 -0.01792 -0.01777 -1.07052 D33 2.98206 0.00300 0.00000 -0.00321 -0.00318 2.97888 D34 1.02542 0.00285 0.00000 -0.00989 -0.00990 1.01552 D35 3.05342 0.00214 0.00000 0.00186 0.00208 3.05550 D36 0.80505 0.00351 0.00000 0.01657 0.01667 0.82171 D37 -1.15159 0.00337 0.00000 0.00990 0.00995 -1.14165 D38 1.06118 0.00179 0.00000 -0.00678 -0.00669 1.05449 D39 -1.18719 0.00316 0.00000 0.00793 0.00790 -1.17930 D40 3.13935 0.00301 0.00000 0.00125 0.00118 3.14053 D41 0.06798 -0.00573 0.00000 0.05213 0.05234 0.12031 D42 2.57254 -0.00379 0.00000 0.05548 0.05562 2.62815 Item Value Threshold Converged? Maximum Force 0.005895 0.000450 NO RMS Force 0.002647 0.000300 NO Maximum Displacement 0.083779 0.001800 NO RMS Displacement 0.027313 0.001200 NO Predicted change in Energy= 3.403707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224257 -1.008180 0.283912 2 6 0 0.331531 0.230281 0.995606 3 6 0 0.774293 0.200024 2.376261 4 6 0 1.252464 -1.408774 2.741044 5 6 0 0.065201 -2.188513 2.556066 6 6 0 -0.684612 -2.027838 1.325162 7 1 0 -0.284986 -0.954409 -0.666003 8 1 0 -0.419010 0.964882 0.760315 9 1 0 -0.520829 -2.355410 3.443212 10 1 0 -0.857979 -2.852950 0.647687 11 1 0 -1.664706 -1.603711 1.566660 12 1 0 1.130154 -1.587626 0.170530 13 1 0 -0.047841 0.541389 3.013721 14 1 0 1.663330 0.721158 2.704700 15 1 0 2.049084 -1.552467 2.024098 16 1 0 1.664682 -1.421335 3.738278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432411 0.000000 3 C 2.477948 1.450228 0.000000 4 C 2.693544 2.565379 1.717541 0.000000 5 C 2.565379 2.890766 2.498050 1.432411 0.000000 6 C 1.717541 2.498050 2.862968 2.477948 1.450228 7 H 1.079147 2.131790 3.422011 3.765390 3.468050 8 H 2.129255 1.076250 2.149479 3.514449 3.661023 9 H 3.514449 3.661023 3.057118 2.129255 1.076250 10 H 2.169502 3.322994 3.869487 3.304808 2.221632 11 H 2.359720 2.770306 3.139687 3.150724 2.076896 12 H 1.081325 2.150194 2.861396 2.579630 2.680667 13 H 3.150724 2.076896 1.094892 2.359720 2.770306 14 H 3.304808 2.221632 1.081591 2.169502 3.322994 15 H 2.579630 2.680667 2.195527 1.081325 2.150194 16 H 3.765390 3.468050 2.297105 1.079147 2.131790 6 7 8 9 10 6 C 0.000000 7 H 2.297105 0.000000 8 H 3.057118 2.394999 0.000000 9 H 2.149479 4.347881 4.269970 0.000000 10 H 1.081591 2.378773 3.844635 2.859401 0.000000 11 H 1.094892 2.703702 2.966416 2.322704 1.748118 12 H 2.195527 1.761639 3.043526 3.745088 2.404453 13 H 3.139687 3.979198 2.322704 2.966416 4.216156 14 H 3.869487 4.238525 2.859401 3.844635 4.833481 15 H 2.861396 3.611399 3.745088 3.043526 3.469406 16 H 3.422011 4.839103 4.347881 2.394999 4.238525 11 12 13 14 15 11 H 0.000000 12 H 3.124209 0.000000 13 H 3.051179 3.742207 0.000000 14 H 4.216156 3.469406 1.748118 0.000000 15 H 3.742207 2.069151 3.124209 2.404453 0.000000 16 H 3.979198 3.611399 2.703702 2.378773 1.761639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119415 1.341468 0.504166 2 6 0 -1.245597 0.733225 -0.138918 3 6 0 -1.245597 -0.705431 -0.321754 4 6 0 0.119415 -1.341468 0.504166 5 6 0 1.245597 -0.733225 -0.138918 6 6 0 1.245597 0.705431 -0.321754 7 1 0 -0.078327 2.418283 0.446392 8 1 0 -1.688468 1.306613 -0.934786 9 1 0 1.688468 -1.306613 -0.934786 10 1 0 2.012933 1.337437 0.104395 11 1 0 1.216514 0.920607 -1.394900 12 1 0 0.092242 1.030455 1.517939 13 1 0 -1.216514 -0.920607 -1.394900 14 1 0 -2.012933 -1.337437 0.104395 15 1 0 -0.092242 -1.030455 1.517939 16 1 0 0.078327 -2.418283 0.446392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6230000 4.4829833 2.7698239 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 237.0984016697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.517475011 A.U. after 11 cycles Convg = 0.5297D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007591755 -0.000709330 -0.002897599 2 6 -0.007681110 0.007577509 0.002161052 3 6 0.001542307 -0.000951913 0.002193208 4 6 0.005531607 -0.004864779 -0.003502744 5 6 -0.009175505 -0.000417712 0.006060021 6 6 -0.000305603 0.000426627 -0.002796356 7 1 -0.001867662 0.002015747 0.001040097 8 1 -0.005554545 -0.003258870 0.001793708 9 1 -0.001559984 0.006280745 0.001676091 10 1 0.008682549 -0.000942110 -0.001369163 11 1 -0.002366672 -0.003272881 -0.003466958 12 1 -0.001548491 -0.002297791 -0.000316520 13 1 0.003374001 0.002845022 0.002975678 14 1 0.005067267 -0.004898083 -0.005336705 15 1 0.000958838 0.002548244 0.000604098 16 1 -0.002688751 -0.000080424 0.001182094 ------------------------------------------------------------------- Cartesian Forces: Max 0.009175505 RMS 0.003890696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005642071 RMS 0.002434026 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 34 35 36 Eigenvalues --- -0.00476 0.01032 0.01354 0.02208 0.03169 Eigenvalues --- 0.03756 0.04522 0.04887 0.05167 0.05679 Eigenvalues --- 0.06061 0.06221 0.06466 0.07000 0.07764 Eigenvalues --- 0.08139 0.08234 0.08497 0.08983 0.09591 Eigenvalues --- 0.10005 0.10830 0.13403 0.13467 0.15808 Eigenvalues --- 0.19447 0.21549 0.30563 0.34435 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34497 0.34597 0.37768 0.38606 0.40678 Eigenvalues --- 0.42350 0.525231000.000001000.000001000.00000 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 0.06455 0.00508 0.00883 0.04770 -0.00035 R6 R7 R8 R9 R10 1 -0.26342 0.01361 0.00831 0.06455 0.00883 R11 R12 R13 R14 R15 1 0.00508 0.04770 -0.00035 0.00831 0.01361 R16 A1 A2 A3 A4 1 -0.26342 -0.05720 -0.00605 -0.02432 -0.06454 A5 A6 A7 A8 A9 1 0.01043 0.02333 0.03584 -0.01555 -0.06578 A10 A11 A12 A13 A14 1 -0.01018 0.09058 -0.02632 0.01661 0.04706 A15 A16 A17 A18 A19 1 0.04933 -0.00605 -0.05720 -0.02432 -0.06454 A20 A21 A22 A23 A24 1 0.01043 0.02333 -0.06578 -0.01555 -0.02632 A25 A26 A27 A28 A29 1 0.01661 0.04933 0.04706 0.03584 0.09058 A30 D1 D2 D3 D4 1 -0.01018 -0.06473 -0.02598 -0.17032 -0.13157 D5 D6 D7 D8 D9 1 0.19921 0.19931 0.30848 0.15562 0.15572 D10 D11 D12 D13 D14 1 0.26488 -0.08114 -0.06140 -0.04934 -0.08314 D15 D16 D17 D18 D19 1 -0.06340 -0.05134 -0.07048 -0.05074 -0.03868 D20 D21 D22 D23 D24 1 -0.10535 -0.06660 -0.17032 -0.13157 -0.06473 D25 D26 D27 D28 D29 1 -0.02598 0.30848 0.19931 0.26488 0.15572 D30 D31 D32 D33 D34 1 -0.10535 -0.06660 -0.08114 -0.07048 -0.08314 D35 D36 D37 D38 D39 1 -0.04934 -0.03868 -0.05134 -0.06140 -0.05074 D40 D41 D42 1 -0.06340 0.19921 0.15562 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04066 0.06455 -0.01434 -0.00476 2 R2 0.00421 0.00508 0.00000 0.01032 3 R3 0.00309 0.00883 -0.00731 0.01354 4 R4 -0.08669 0.04770 0.00000 0.02208 5 R5 0.00000 -0.00035 -0.00105 0.03169 6 R6 0.58538 -0.26342 0.00000 0.03756 7 R7 -0.00421 0.01361 0.00000 0.04522 8 R8 -0.00309 0.00831 0.00000 0.04887 9 R9 -0.04066 0.06455 0.00011 0.05167 10 R10 -0.00309 0.00883 0.00033 0.05679 11 R11 -0.00421 0.00508 0.00055 0.06061 12 R12 0.08669 0.04770 0.00000 0.06221 13 R13 0.00000 -0.00035 0.00162 0.06466 14 R14 0.00309 0.00831 0.00000 0.07000 15 R15 0.00421 0.01361 0.00049 0.07764 16 R16 -0.58538 -0.26342 0.00000 0.08139 17 A1 -0.08841 -0.05720 0.00029 0.08234 18 A2 -0.00758 -0.00605 0.00000 0.08497 19 A3 -0.03579 -0.02432 -0.00027 0.08983 20 A4 0.01228 -0.06454 0.00000 0.09591 21 A5 -0.00312 0.01043 0.00000 0.10005 22 A6 -0.02200 0.02333 0.00298 0.10830 23 A7 -0.07803 0.03584 0.00000 0.13403 24 A8 0.03491 -0.01555 0.00139 0.13467 25 A9 0.05715 -0.06578 -0.00209 0.15808 26 A10 -0.06721 -0.01018 0.00000 0.19447 27 A11 -0.00770 0.09058 -0.00285 0.21549 28 A12 0.04334 -0.02632 -0.00497 0.30563 29 A13 -0.10943 0.01661 -0.00022 0.34435 30 A14 0.02810 0.04706 0.00000 0.34436 31 A15 -0.08107 0.04933 0.00000 0.34436 32 A16 0.00758 -0.00605 0.00011 0.34438 33 A17 0.08841 -0.05720 0.00000 0.34441 34 A18 0.03579 -0.02432 0.00000 0.34441 35 A19 -0.01228 -0.06454 -0.00018 0.34442 36 A20 0.00312 0.01043 0.00053 0.34497 37 A21 0.02200 0.02333 0.00000 0.34597 38 A22 -0.05715 -0.06578 0.00000 0.37768 39 A23 -0.03491 -0.01555 0.00031 0.38606 40 A24 -0.04334 -0.02632 0.00000 0.40678 41 A25 0.10943 0.01661 -0.00190 0.42350 42 A26 0.08107 0.04933 0.01434 0.52523 43 A27 -0.02810 0.04706 0.000001000.00000 44 A28 0.07803 0.03584 0.000001000.00000 45 A29 0.00770 0.09058 0.000001000.00000 46 A30 0.06721 -0.01018 0.000001000.00000 47 D1 0.12433 -0.06473 0.000001000.00000 48 D2 0.15248 -0.02598 0.000001000.00000 49 D3 -0.03421 -0.17032 0.000001000.00000 50 D4 -0.00606 -0.13157 0.000001000.00000 51 D5 0.05880 0.19921 0.000001000.00000 52 D6 0.16587 0.19931 0.000001000.00000 53 D7 0.02004 0.30848 0.000001000.00000 54 D8 0.03724 0.15562 0.000001000.00000 55 D9 0.14431 0.15572 0.000001000.00000 56 D10 -0.00152 0.26488 0.000001000.00000 57 D11 0.05062 -0.08114 0.000001000.00000 58 D12 0.02857 -0.06140 0.000001000.00000 59 D13 0.05171 -0.04934 0.000001000.00000 60 D14 0.00258 -0.08314 0.000001000.00000 61 D15 -0.01947 -0.06340 0.000001000.00000 62 D16 0.00366 -0.05134 0.000001000.00000 63 D17 0.02478 -0.07048 0.000001000.00000 64 D18 0.00274 -0.05074 0.000001000.00000 65 D19 0.02587 -0.03868 0.000001000.00000 66 D20 0.00193 -0.10535 0.000001000.00000 67 D21 -0.02622 -0.06660 0.000001000.00000 68 D22 0.03421 -0.17032 0.000001000.00000 69 D23 0.00606 -0.13157 0.000001000.00000 70 D24 -0.12433 -0.06473 0.000001000.00000 71 D25 -0.15248 -0.02598 0.000001000.00000 72 D26 -0.02004 0.30848 0.000001000.00000 73 D27 -0.16587 0.19931 0.000001000.00000 74 D28 0.00152 0.26488 0.000001000.00000 75 D29 -0.14431 0.15572 0.000001000.00000 76 D30 -0.00193 -0.10535 0.000001000.00000 77 D31 0.02622 -0.06660 0.000001000.00000 78 D32 -0.05062 -0.08114 0.000001000.00000 79 D33 -0.02478 -0.07048 0.000001000.00000 80 D34 -0.00258 -0.08314 0.000001000.00000 81 D35 -0.05171 -0.04934 0.000001000.00000 82 D36 -0.02587 -0.03868 0.000001000.00000 83 D37 -0.00366 -0.05134 0.000001000.00000 84 D38 -0.02857 -0.06140 0.000001000.00000 85 D39 -0.00274 -0.05074 0.000001000.00000 86 D40 0.01947 -0.06340 0.000001000.00000 87 D41 -0.05880 0.19921 0.000001000.00000 88 D42 -0.03724 0.15562 0.000001000.00000 RFO step: Lambda0=1.215851804D-02 Lambda=-3.79957395D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.02621634 RMS(Int)= 0.00058572 Iteration 2 RMS(Cart)= 0.00065210 RMS(Int)= 0.00019548 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00019548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70687 0.00334 0.00000 0.02063 0.02068 2.72754 R2 2.03929 0.00007 0.00000 0.00171 0.00171 2.04100 R3 2.04341 -0.00003 0.00000 0.00288 0.00288 2.04629 R4 2.74053 0.00237 0.00000 0.01402 0.01403 2.75456 R5 2.03382 0.00126 0.00000 -0.00022 -0.00022 2.03360 R6 3.24568 -0.00137 0.00000 -0.08939 -0.08945 3.15623 R7 2.06905 0.00009 0.00000 0.00364 0.00364 2.07269 R8 2.04391 0.00018 0.00000 0.00258 0.00258 2.04649 R9 2.70687 0.00334 0.00000 0.02063 0.02068 2.72754 R10 2.04341 -0.00003 0.00000 0.00288 0.00288 2.04629 R11 2.03929 0.00007 0.00000 0.00171 0.00171 2.04100 R12 2.74053 0.00237 0.00000 0.01402 0.01403 2.75456 R13 2.03382 0.00126 0.00000 -0.00022 -0.00022 2.03360 R14 2.04391 0.00018 0.00000 0.00258 0.00258 2.04649 R15 2.06905 0.00009 0.00000 0.00364 0.00364 2.07269 R16 3.24568 -0.00137 0.00000 -0.08939 -0.08945 3.15623 A1 2.01486 0.00087 0.00000 -0.02026 -0.02044 1.99441 A2 2.04055 -0.00035 0.00000 -0.00471 -0.00497 2.03558 A3 1.90682 0.00051 0.00000 -0.00787 -0.00823 1.89859 A4 2.06899 -0.00328 0.00000 -0.01979 -0.01986 2.04913 A5 2.01450 0.00174 0.00000 0.00864 0.00875 2.02325 A6 2.02115 0.00215 0.00000 0.01160 0.01160 2.03275 A7 1.88256 0.00315 0.00000 0.02297 0.02292 1.90548 A8 1.89497 0.00053 0.00000 -0.00366 -0.00379 1.89118 A9 2.12939 -0.00152 0.00000 -0.02970 -0.03025 2.09914 A10 1.95782 -0.00306 0.00000 -0.00839 -0.00832 1.94950 A11 1.72944 -0.00095 0.00000 0.02759 0.02801 1.75745 A12 1.86522 0.00132 0.00000 -0.00678 -0.00709 1.85813 A13 1.82524 0.00018 0.00000 0.01237 0.01229 1.83753 A14 1.76069 0.00059 0.00000 0.01529 0.01524 1.77594 A15 1.88969 -0.00213 0.00000 0.01414 0.01434 1.90403 A16 2.04055 -0.00035 0.00000 -0.00471 -0.00497 2.03558 A17 2.01486 0.00087 0.00000 -0.02026 -0.02044 1.99441 A18 1.90682 0.00051 0.00000 -0.00787 -0.00823 1.89859 A19 2.06899 -0.00328 0.00000 -0.01979 -0.01986 2.04913 A20 2.01450 0.00174 0.00000 0.00864 0.00875 2.02325 A21 2.02115 0.00215 0.00000 0.01160 0.01160 2.03275 A22 2.12939 -0.00152 0.00000 -0.02970 -0.03025 2.09914 A23 1.89497 0.00053 0.00000 -0.00366 -0.00379 1.89118 A24 1.86522 0.00132 0.00000 -0.00678 -0.00709 1.85813 A25 1.82524 0.00018 0.00000 0.01237 0.01229 1.83753 A26 1.88969 -0.00213 0.00000 0.01414 0.01434 1.90403 A27 1.76069 0.00059 0.00000 0.01529 0.01524 1.77594 A28 1.88256 0.00315 0.00000 0.02297 0.02292 1.90548 A29 1.72944 -0.00095 0.00000 0.02759 0.02801 1.75745 A30 1.95782 -0.00306 0.00000 -0.00839 -0.00832 1.94950 D1 2.94418 0.00178 0.00000 -0.01874 -0.01896 2.92522 D2 0.43400 -0.00001 0.00000 -0.02396 -0.02415 0.40985 D3 -1.05927 0.00314 0.00000 -0.05773 -0.05764 -1.11691 D4 2.71374 0.00135 0.00000 -0.06295 -0.06283 2.65090 D5 0.12031 -0.00564 0.00000 0.04163 0.04177 0.16208 D6 -2.00512 -0.00412 0.00000 0.04024 0.04037 -1.96475 D7 2.09952 -0.00528 0.00000 0.07879 0.07838 2.17790 D8 2.62815 -0.00400 0.00000 0.04577 0.04590 2.67405 D9 0.50272 -0.00248 0.00000 0.04438 0.04451 0.54723 D10 -1.67582 -0.00363 0.00000 0.08293 0.08251 -1.59331 D11 -1.07052 0.00168 0.00000 -0.00056 -0.00038 -1.07090 D12 1.05449 0.00162 0.00000 0.00552 0.00573 1.06023 D13 3.05550 0.00168 0.00000 0.00879 0.00898 3.06449 D14 1.01552 0.00254 0.00000 0.00482 0.00479 1.02031 D15 3.14053 0.00248 0.00000 0.01090 0.01090 -3.13175 D16 -1.14165 0.00254 0.00000 0.01417 0.01416 -1.12749 D17 2.97888 0.00250 0.00000 0.00827 0.00803 2.98691 D18 -1.17930 0.00244 0.00000 0.01435 0.01414 -1.16515 D19 0.82171 0.00250 0.00000 0.01762 0.01739 0.83911 D20 0.86991 0.00381 0.00000 -0.03344 -0.03353 0.83639 D21 -1.64027 0.00203 0.00000 -0.03866 -0.03872 -1.67899 D22 -1.05927 0.00314 0.00000 -0.05773 -0.05764 -1.11691 D23 2.71374 0.00135 0.00000 -0.06295 -0.06283 2.65090 D24 2.94418 0.00178 0.00000 -0.01874 -0.01896 2.92522 D25 0.43400 -0.00001 0.00000 -0.02396 -0.02415 0.40985 D26 2.09952 -0.00528 0.00000 0.07879 0.07838 2.17790 D27 -2.00512 -0.00412 0.00000 0.04024 0.04037 -1.96475 D28 -1.67582 -0.00363 0.00000 0.08293 0.08251 -1.59331 D29 0.50272 -0.00248 0.00000 0.04438 0.04451 0.54723 D30 0.86991 0.00381 0.00000 -0.03344 -0.03353 0.83639 D31 -1.64027 0.00203 0.00000 -0.03866 -0.03872 -1.67899 D32 -1.07052 0.00168 0.00000 -0.00056 -0.00038 -1.07090 D33 2.97888 0.00250 0.00000 0.00827 0.00803 2.98691 D34 1.01552 0.00254 0.00000 0.00482 0.00479 1.02031 D35 3.05550 0.00168 0.00000 0.00879 0.00898 3.06449 D36 0.82171 0.00250 0.00000 0.01762 0.01739 0.83911 D37 -1.14165 0.00254 0.00000 0.01417 0.01416 -1.12749 D38 1.05449 0.00162 0.00000 0.00552 0.00573 1.06023 D39 -1.17930 0.00244 0.00000 0.01435 0.01414 -1.16515 D40 3.14053 0.00248 0.00000 0.01090 0.01090 -3.13175 D41 0.12031 -0.00564 0.00000 0.04163 0.04177 0.16208 D42 2.62815 -0.00400 0.00000 0.04577 0.04590 2.67405 Item Value Threshold Converged? Maximum Force 0.005642 0.000450 NO RMS Force 0.002434 0.000300 NO Maximum Displacement 0.094772 0.001800 NO RMS Displacement 0.026471 0.001200 NO Predicted change in Energy= 2.627918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.203912 -1.025693 0.287986 2 6 0 0.342684 0.228508 0.988696 3 6 0 0.775247 0.175671 2.379684 4 6 0 1.251806 -1.382341 2.747213 5 6 0 0.075590 -2.195891 2.552470 6 6 0 -0.671988 -2.009251 1.315117 7 1 0 -0.313907 -0.951411 -0.656926 8 1 0 -0.376202 0.989222 0.738533 9 1 0 -0.502868 -2.405561 3.435357 10 1 0 -0.870925 -2.852232 0.665036 11 1 0 -1.646468 -1.571145 1.563037 12 1 0 1.107798 -1.604733 0.145626 13 1 0 -0.057375 0.505125 3.013099 14 1 0 1.645658 0.733444 2.702284 15 1 0 2.067289 -1.533597 2.051027 16 1 0 1.644782 -1.403596 3.753012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443354 0.000000 3 C 2.478891 1.457653 0.000000 4 C 2.696864 2.552198 1.670205 0.000000 5 C 2.552198 2.897316 2.478644 1.443354 0.000000 6 C 1.670205 2.478644 2.828723 2.478891 1.457653 7 H 1.080052 2.128707 3.417246 3.771646 3.464197 8 H 2.144622 1.076134 2.163580 3.508492 3.693160 9 H 3.508492 3.693160 3.067700 2.144622 1.076134 10 H 2.152600 3.326945 3.849428 3.316931 2.211128 11 H 2.312396 2.743236 3.095639 3.136545 2.082011 12 H 1.082850 2.157994 2.876012 2.615043 2.684739 13 H 3.136545 2.082011 1.096819 2.312396 2.743236 14 H 3.316931 2.211128 1.082958 2.152600 3.326945 15 H 2.615043 2.684739 2.167714 1.082850 2.157994 16 H 3.771646 3.464197 2.266319 1.080052 2.128707 6 7 8 9 10 6 C 0.000000 7 H 2.266319 0.000000 8 H 3.067700 2.391075 0.000000 9 H 2.163580 4.347072 4.337448 0.000000 10 H 1.082958 2.381380 3.873876 2.830134 0.000000 11 H 1.096819 2.662334 2.974703 2.347265 1.746155 12 H 2.167714 1.758455 3.046703 3.749387 2.396119 13 H 3.095639 3.956815 2.347265 2.974703 4.176974 14 H 3.849428 4.238269 2.830134 3.873876 4.831216 15 H 2.876012 3.652676 3.749387 3.046703 3.506119 16 H 3.417246 4.846492 4.347072 2.391075 4.238269 11 12 13 14 15 11 H 0.000000 12 H 3.097767 0.000000 13 H 2.989781 3.745869 0.000000 14 H 4.176974 3.506119 1.746155 0.000000 15 H 3.745869 2.134535 3.097767 2.396119 0.000000 16 H 3.956815 3.652676 2.662334 2.381380 1.758455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071771 1.346520 0.489832 2 6 0 -1.235301 0.756730 -0.127919 3 6 0 -1.235301 -0.688803 -0.315496 4 6 0 0.071771 -1.346520 0.489832 5 6 0 1.235301 -0.756730 -0.127919 6 6 0 1.235301 0.688803 -0.315496 7 1 0 -0.027274 2.423092 0.415494 8 1 0 -1.704727 1.340624 -0.900429 9 1 0 1.704727 -1.340624 -0.900429 10 1 0 2.041567 1.291188 0.084336 11 1 0 1.195497 0.897488 -1.391544 12 1 0 0.132490 1.059012 1.513639 13 1 0 -1.195497 -0.897488 -1.391544 14 1 0 -2.041567 -1.291188 0.084336 15 1 0 -0.132490 -1.059012 1.513639 16 1 0 0.027274 -2.423092 0.415494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6524193 4.5376523 2.7784326 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 237.7132904298 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.514662006 A.U. after 11 cycles Convg = 0.5194D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008421621 -0.000232126 -0.004001766 2 6 -0.006733988 0.003997160 0.003341541 3 6 0.000029526 0.002037010 0.002852468 4 6 0.006345556 -0.006040188 -0.003200276 5 6 -0.007454395 0.002029313 0.003578219 6 6 -0.003169772 -0.000703200 -0.001320951 7 1 -0.001505763 0.001147146 0.000901288 8 1 -0.004614668 -0.002675761 0.001883190 9 1 -0.001585278 0.005309169 0.001140561 10 1 0.007039331 -0.000962637 -0.001153535 11 1 -0.002522652 -0.002850573 -0.002942502 12 1 -0.000193226 -0.001641294 -0.000015738 13 1 0.002696380 0.002776782 0.002857774 14 1 0.004257263 -0.003835558 -0.004355882 15 1 0.000914648 0.001334873 -0.000336104 16 1 -0.001924583 0.000309883 0.000771712 ------------------------------------------------------------------- Cartesian Forces: Max 0.008421621 RMS 0.003451171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005129921 RMS 0.002063518 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 35 36 37 Eigenvalues --- -0.00703 0.01013 0.01487 0.02209 0.03411 Eigenvalues --- 0.03683 0.04477 0.04876 0.05047 0.05641 Eigenvalues --- 0.05990 0.06153 0.06412 0.06950 0.07769 Eigenvalues --- 0.08299 0.08412 0.08820 0.09233 0.09708 Eigenvalues --- 0.10133 0.11019 0.13365 0.13452 0.16062 Eigenvalues --- 0.19461 0.21615 0.30480 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34447 Eigenvalues --- 0.34500 0.34597 0.37843 0.38627 0.40544 Eigenvalues --- 0.42384 0.523541000.000001000.000001000.00000 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 0.06681 0.00434 0.01426 0.04288 -0.00129 R6 R7 R8 R9 R10 1 -0.23333 0.01651 0.00844 0.06681 0.01426 R11 R12 R13 R14 R15 1 0.00434 0.04288 -0.00129 0.00844 0.01651 R16 A1 A2 A3 A4 1 -0.23333 -0.05228 -0.00718 -0.01978 -0.03557 A5 A6 A7 A8 A9 1 0.01586 0.02062 -0.01387 0.00750 -0.07377 A10 A11 A12 A13 A14 1 -0.00202 0.11656 -0.02821 -0.02483 0.08849 A15 A16 A17 A18 A19 1 0.03760 -0.00718 -0.05228 -0.01978 -0.03557 A20 A21 A22 A23 A24 1 0.01586 0.02062 -0.07377 0.00750 -0.02821 A25 A26 A27 A28 A29 1 -0.02483 0.03760 0.08849 -0.01387 0.11656 A30 D1 D2 D3 D4 1 -0.00202 -0.04020 -0.04934 -0.12865 -0.13779 D5 D6 D7 D8 D9 1 0.18199 0.18825 0.27731 0.18933 0.19559 D10 D11 D12 D13 D14 1 0.28465 -0.11108 -0.08937 -0.05476 -0.11213 D15 D16 D17 D18 D19 1 -0.09042 -0.05581 -0.08553 -0.06382 -0.02921 D20 D21 D22 D23 D24 1 -0.04008 -0.04922 -0.12865 -0.13779 -0.04020 D25 D26 D27 D28 D29 1 -0.04934 0.27731 0.18825 0.28465 0.19559 D30 D31 D32 D33 D34 1 -0.04008 -0.04922 -0.11108 -0.08553 -0.11213 D35 D36 D37 D38 D39 1 -0.05476 -0.02921 -0.05581 -0.08937 -0.06382 D40 D41 D42 1 -0.09042 0.18199 0.18933 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04078 0.06681 -0.01282 -0.00703 2 R2 0.00422 0.00434 0.00000 0.01013 3 R3 0.00310 0.01426 -0.00472 0.01487 4 R4 -0.08816 0.04288 0.00000 0.02209 5 R5 0.00000 -0.00129 0.00268 0.03411 6 R6 0.58525 -0.23333 0.00000 0.03683 7 R7 -0.00422 0.01651 0.00000 0.04477 8 R8 -0.00310 0.00844 0.00000 0.04876 9 R9 -0.04078 0.06681 -0.00005 0.05047 10 R10 -0.00310 0.01426 -0.00173 0.05641 11 R11 -0.00422 0.00434 0.00090 0.05990 12 R12 0.08816 0.04288 0.00000 0.06153 13 R13 0.00000 -0.00129 0.00193 0.06412 14 R14 0.00310 0.00844 0.00000 0.06950 15 R15 0.00422 0.01651 0.00287 0.07769 16 R16 -0.58525 -0.23333 0.00000 0.08299 17 A1 -0.09126 -0.05228 0.00181 0.08412 18 A2 -0.00992 -0.00718 0.00000 0.08820 19 A3 -0.03758 -0.01978 -0.00268 0.09233 20 A4 0.00768 -0.03557 0.00000 0.09708 21 A5 -0.00078 0.01586 0.00000 0.10133 22 A6 -0.02125 0.02062 0.00347 0.11019 23 A7 -0.07586 -0.01387 0.00000 0.13365 24 A8 0.03551 0.00750 -0.00046 0.13452 25 A9 0.05894 -0.07377 0.00387 0.16062 26 A10 -0.06791 -0.00202 0.00000 0.19461 27 A11 -0.00923 0.11656 -0.00136 0.21615 28 A12 0.04639 -0.02821 -0.00288 0.30480 29 A13 -0.11111 -0.02483 -0.00050 0.34436 30 A14 0.02928 0.08849 0.00000 0.34436 31 A15 -0.08251 0.03760 0.00000 0.34436 32 A16 0.00992 -0.00718 0.00001 0.34438 33 A17 0.09126 -0.05228 0.00000 0.34441 34 A18 0.03758 -0.01978 0.00000 0.34441 35 A19 -0.00768 -0.03557 0.00083 0.34447 36 A20 0.00078 0.01586 0.00125 0.34500 37 A21 0.02125 0.02062 0.00000 0.34597 38 A22 -0.05894 -0.07377 0.00000 0.37843 39 A23 -0.03551 0.00750 0.00138 0.38627 40 A24 -0.04639 -0.02821 0.00000 0.40544 41 A25 0.11111 -0.02483 -0.00229 0.42384 42 A26 0.08251 0.03760 0.01038 0.52354 43 A27 -0.02928 0.08849 0.000001000.00000 44 A28 0.07586 -0.01387 0.000001000.00000 45 A29 0.00923 0.11656 0.000001000.00000 46 A30 0.06791 -0.00202 0.000001000.00000 47 D1 0.12113 -0.04020 0.000001000.00000 48 D2 0.15111 -0.04934 0.000001000.00000 49 D3 -0.03525 -0.12865 0.000001000.00000 50 D4 -0.00526 -0.13779 0.000001000.00000 51 D5 0.05828 0.18199 0.000001000.00000 52 D6 0.16532 0.18825 0.000001000.00000 53 D7 0.02344 0.27731 0.000001000.00000 54 D8 0.03551 0.18933 0.000001000.00000 55 D9 0.14255 0.19559 0.000001000.00000 56 D10 0.00067 0.28465 0.000001000.00000 57 D11 0.05050 -0.11108 0.000001000.00000 58 D12 0.02852 -0.08937 0.000001000.00000 59 D13 0.05275 -0.05476 0.000001000.00000 60 D14 0.00215 -0.11213 0.000001000.00000 61 D15 -0.01983 -0.09042 0.000001000.00000 62 D16 0.00440 -0.05581 0.000001000.00000 63 D17 0.02506 -0.08553 0.000001000.00000 64 D18 0.00308 -0.06382 0.000001000.00000 65 D19 0.02730 -0.02921 0.000001000.00000 66 D20 0.00374 -0.04008 0.000001000.00000 67 D21 -0.02625 -0.04922 0.000001000.00000 68 D22 0.03525 -0.12865 0.000001000.00000 69 D23 0.00526 -0.13779 0.000001000.00000 70 D24 -0.12113 -0.04020 0.000001000.00000 71 D25 -0.15111 -0.04934 0.000001000.00000 72 D26 -0.02344 0.27731 0.000001000.00000 73 D27 -0.16532 0.18825 0.000001000.00000 74 D28 -0.00067 0.28465 0.000001000.00000 75 D29 -0.14255 0.19559 0.000001000.00000 76 D30 -0.00374 -0.04008 0.000001000.00000 77 D31 0.02625 -0.04922 0.000001000.00000 78 D32 -0.05050 -0.11108 0.000001000.00000 79 D33 -0.02506 -0.08553 0.000001000.00000 80 D34 -0.00215 -0.11213 0.000001000.00000 81 D35 -0.05275 -0.05476 0.000001000.00000 82 D36 -0.02730 -0.02921 0.000001000.00000 83 D37 -0.00440 -0.05581 0.000001000.00000 84 D38 -0.02852 -0.08937 0.000001000.00000 85 D39 -0.00308 -0.06382 0.000001000.00000 86 D40 0.01983 -0.09042 0.000001000.00000 87 D41 -0.05828 0.18199 0.000001000.00000 88 D42 -0.03551 0.18933 0.000001000.00000 RFO step: Lambda0=9.777329357D-03 Lambda=-2.29576651D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.02777616 RMS(Int)= 0.00071600 Iteration 2 RMS(Cart)= 0.00066535 RMS(Int)= 0.00014951 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00014951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72754 0.00304 0.00000 0.02123 0.02110 2.74864 R2 2.04100 0.00001 0.00000 0.00127 0.00127 2.04228 R3 2.04629 0.00072 0.00000 0.00526 0.00526 2.05155 R4 2.75456 0.00133 0.00000 0.01173 0.01169 2.76625 R5 2.03360 0.00075 0.00000 -0.00054 -0.00054 2.03306 R6 3.15623 0.00012 0.00000 -0.07098 -0.07083 3.08540 R7 2.07269 0.00044 0.00000 0.00506 0.00506 2.07775 R8 2.04649 0.00015 0.00000 0.00261 0.00261 2.04911 R9 2.72754 0.00304 0.00000 0.02123 0.02110 2.74864 R10 2.04629 0.00072 0.00000 0.00526 0.00526 2.05155 R11 2.04100 0.00001 0.00000 0.00127 0.00127 2.04228 R12 2.75456 0.00133 0.00000 0.01173 0.01169 2.76625 R13 2.03360 0.00075 0.00000 -0.00054 -0.00054 2.03306 R14 2.04649 0.00015 0.00000 0.00261 0.00261 2.04911 R15 2.07269 0.00044 0.00000 0.00506 0.00506 2.07775 R16 3.15623 0.00012 0.00000 -0.07098 -0.07083 3.08540 A1 1.99441 0.00146 0.00000 -0.01799 -0.01792 1.97650 A2 2.03558 -0.00056 0.00000 -0.00354 -0.00365 2.03192 A3 1.89859 0.00031 0.00000 -0.00407 -0.00449 1.89410 A4 2.04913 -0.00046 0.00000 -0.00535 -0.00581 2.04333 A5 2.02325 0.00070 0.00000 0.01195 0.01187 2.03512 A6 2.03275 0.00090 0.00000 0.01082 0.01090 2.04365 A7 1.90548 0.00033 0.00000 -0.00533 -0.00529 1.90019 A8 1.89118 0.00138 0.00000 0.00789 0.00772 1.89890 A9 2.09914 -0.00097 0.00000 -0.03132 -0.03126 2.06788 A10 1.94950 -0.00173 0.00000 -0.00381 -0.00368 1.94582 A11 1.75745 0.00003 0.00000 0.04061 0.04060 1.79805 A12 1.85813 0.00064 0.00000 -0.00658 -0.00679 1.85135 A13 1.83753 -0.00108 0.00000 -0.01121 -0.01129 1.82624 A14 1.77594 0.00194 0.00000 0.03622 0.03626 1.81220 A15 1.90403 -0.00232 0.00000 0.00808 0.00778 1.91181 A16 2.03558 -0.00056 0.00000 -0.00354 -0.00365 2.03192 A17 1.99441 0.00146 0.00000 -0.01799 -0.01792 1.97650 A18 1.89859 0.00031 0.00000 -0.00407 -0.00449 1.89410 A19 2.04913 -0.00046 0.00000 -0.00535 -0.00581 2.04333 A20 2.02325 0.00070 0.00000 0.01195 0.01187 2.03512 A21 2.03275 0.00090 0.00000 0.01082 0.01090 2.04365 A22 2.09914 -0.00097 0.00000 -0.03132 -0.03126 2.06788 A23 1.89118 0.00138 0.00000 0.00789 0.00772 1.89890 A24 1.85813 0.00064 0.00000 -0.00658 -0.00679 1.85135 A25 1.83753 -0.00108 0.00000 -0.01121 -0.01129 1.82624 A26 1.90403 -0.00232 0.00000 0.00808 0.00778 1.91181 A27 1.77594 0.00194 0.00000 0.03622 0.03626 1.81220 A28 1.90548 0.00033 0.00000 -0.00533 -0.00529 1.90019 A29 1.75745 0.00003 0.00000 0.04061 0.04060 1.79805 A30 1.94950 -0.00173 0.00000 -0.00381 -0.00368 1.94582 D1 2.92522 0.00190 0.00000 -0.00549 -0.00540 2.91982 D2 0.40985 -0.00020 0.00000 -0.03652 -0.03644 0.37341 D3 -1.11691 0.00327 0.00000 -0.03290 -0.03276 -1.14967 D4 2.65090 0.00118 0.00000 -0.06393 -0.06381 2.58710 D5 0.16208 -0.00479 0.00000 0.03533 0.03556 0.19764 D6 -1.96475 -0.00373 0.00000 0.03836 0.03854 -1.92621 D7 2.17790 -0.00513 0.00000 0.06442 0.06442 2.24232 D8 2.67405 -0.00276 0.00000 0.06689 0.06707 2.74112 D9 0.54723 -0.00170 0.00000 0.06992 0.07004 0.61727 D10 -1.59331 -0.00310 0.00000 0.09598 0.09593 -1.49738 D11 -1.07090 0.00107 0.00000 -0.02289 -0.02273 -1.09363 D12 1.06023 0.00087 0.00000 -0.01511 -0.01511 1.04512 D13 3.06449 0.00125 0.00000 0.00075 0.00097 3.06546 D14 1.02031 0.00192 0.00000 -0.01896 -0.01890 1.00141 D15 -3.13175 0.00173 0.00000 -0.01118 -0.01127 3.14016 D16 -1.12749 0.00210 0.00000 0.00468 0.00481 -1.12268 D17 2.98691 0.00203 0.00000 -0.00715 -0.00705 2.97986 D18 -1.16515 0.00183 0.00000 0.00063 0.00057 -1.16458 D19 0.83911 0.00221 0.00000 0.01649 0.01665 0.85576 D20 0.83639 0.00467 0.00000 0.00237 0.00243 0.83881 D21 -1.67899 0.00257 0.00000 -0.02866 -0.02862 -1.70760 D22 -1.11691 0.00327 0.00000 -0.03290 -0.03276 -1.14967 D23 2.65090 0.00118 0.00000 -0.06393 -0.06381 2.58710 D24 2.92522 0.00190 0.00000 -0.00549 -0.00540 2.91982 D25 0.40985 -0.00020 0.00000 -0.03652 -0.03644 0.37341 D26 2.17790 -0.00513 0.00000 0.06442 0.06442 2.24232 D27 -1.96475 -0.00373 0.00000 0.03836 0.03854 -1.92621 D28 -1.59331 -0.00310 0.00000 0.09598 0.09593 -1.49738 D29 0.54723 -0.00170 0.00000 0.06992 0.07004 0.61727 D30 0.83639 0.00467 0.00000 0.00237 0.00243 0.83881 D31 -1.67899 0.00257 0.00000 -0.02866 -0.02862 -1.70760 D32 -1.07090 0.00107 0.00000 -0.02289 -0.02273 -1.09363 D33 2.98691 0.00203 0.00000 -0.00715 -0.00705 2.97986 D34 1.02031 0.00192 0.00000 -0.01896 -0.01890 1.00141 D35 3.06449 0.00125 0.00000 0.00075 0.00097 3.06546 D36 0.83911 0.00221 0.00000 0.01649 0.01665 0.85576 D37 -1.12749 0.00210 0.00000 0.00468 0.00481 -1.12268 D38 1.06023 0.00087 0.00000 -0.01511 -0.01511 1.04512 D39 -1.16515 0.00183 0.00000 0.00063 0.00057 -1.16458 D40 -3.13175 0.00173 0.00000 -0.01118 -0.01127 3.14016 D41 0.16208 -0.00479 0.00000 0.03533 0.03556 0.19764 D42 2.67405 -0.00276 0.00000 0.06689 0.06707 2.74112 Item Value Threshold Converged? Maximum Force 0.005130 0.000450 NO RMS Force 0.002064 0.000300 NO Maximum Displacement 0.102671 0.001800 NO RMS Displacement 0.027913 0.001200 NO Predicted change in Energy= 2.606992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202454 -1.052122 0.294117 2 6 0 0.345790 0.214626 0.994428 3 6 0 0.766113 0.157531 2.395460 4 6 0 1.262822 -1.359971 2.736420 5 6 0 0.081237 -2.185726 2.542470 6 6 0 -0.675719 -1.985647 1.305616 7 1 0 -0.312228 -0.960703 -0.651776 8 1 0 -0.339713 0.997084 0.720034 9 1 0 -0.479889 -2.438682 3.424852 10 1 0 -0.910135 -2.851899 0.696970 11 1 0 -1.639290 -1.516813 1.551829 12 1 0 1.112322 -1.623382 0.137903 13 1 0 -0.079265 0.457042 3.031482 14 1 0 1.607413 0.766010 2.708124 15 1 0 2.085625 -1.524659 2.047600 16 1 0 1.647494 -1.396169 3.745720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454520 0.000000 3 C 2.489299 1.463838 0.000000 4 C 2.680297 2.520881 1.632724 0.000000 5 C 2.520881 2.868468 2.445714 1.454520 0.000000 6 C 1.632724 2.445714 2.803542 2.489299 1.463838 7 H 1.080726 2.127057 3.420367 3.757668 3.443646 8 H 2.162081 1.075847 2.175948 3.491367 3.691713 9 H 3.491367 3.691713 3.058184 2.162081 1.075847 10 H 2.153913 3.327071 3.840747 3.332708 2.198289 11 H 2.278112 2.692418 3.049771 3.138488 2.095000 12 H 1.085634 2.167828 2.896217 2.616166 2.676062 13 H 3.138488 2.095000 1.099497 2.278112 2.692418 14 H 3.332708 2.198289 1.084340 2.153913 3.327071 15 H 2.616166 2.676062 2.166075 1.085634 2.167828 16 H 3.757668 3.443646 2.239201 1.080726 2.127057 6 7 8 9 10 6 C 0.000000 7 H 2.239201 0.000000 8 H 3.058184 2.390721 0.000000 9 H 2.175948 4.339519 4.374949 0.000000 10 H 1.084340 2.398589 3.891090 2.792347 0.000000 11 H 1.099497 2.631772 2.949654 2.387942 1.744965 12 H 2.166075 1.758431 3.051905 3.742176 2.431489 13 H 3.049771 3.953563 2.387942 2.949654 4.133930 14 H 3.840747 4.237392 2.792347 3.891090 4.844796 15 H 2.896217 3.654364 3.742176 3.051905 3.544057 16 H 3.420367 4.834058 4.339519 2.390721 4.237392 11 12 13 14 15 11 H 0.000000 12 H 3.095466 0.000000 13 H 2.918760 3.757771 0.000000 14 H 4.133930 3.544057 1.744965 0.000000 15 H 3.757771 2.145695 3.095466 2.431489 0.000000 16 H 3.953563 3.654364 2.631772 2.398589 1.758431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037775 1.339616 0.494819 2 6 0 -1.218329 0.756769 -0.123412 3 6 0 -1.218329 -0.693279 -0.323862 4 6 0 0.037775 -1.339616 0.494819 5 6 0 1.218329 -0.756769 -0.123412 6 6 0 1.218329 0.693279 -0.323862 7 1 0 -0.003653 2.417026 0.417404 8 1 0 -1.718046 1.354017 -0.865723 9 1 0 1.718046 -1.354017 -0.865723 10 1 0 2.065717 1.265237 0.037511 11 1 0 1.147205 0.902059 -1.401009 12 1 0 0.154309 1.061692 1.526547 13 1 0 -1.147205 -0.902059 -1.401009 14 1 0 -2.065717 -1.265237 0.037511 15 1 0 -0.154309 -1.061692 1.526547 16 1 0 0.003653 -2.417026 0.417404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6879752 4.5844959 2.8155925 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 238.4920469399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.511714900 A.U. after 11 cycles Convg = 0.4570D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005601132 0.002816914 -0.005089177 2 6 -0.005213814 0.006209412 0.001728879 3 6 0.000810115 0.001591204 -0.001240412 4 6 0.004110266 -0.006941801 0.000352869 5 6 -0.007046820 -0.001001744 0.004250707 6 6 0.000232301 -0.002033967 0.000732019 7 1 -0.000756148 0.000900518 0.000424127 8 1 -0.003911814 -0.002481709 0.001429044 9 1 -0.001100879 0.004610835 0.001015676 10 1 0.006194657 -0.000418266 -0.001672580 11 1 -0.001510562 -0.001859383 -0.001820520 12 1 -0.001616525 -0.001771201 0.001070763 13 1 0.001746179 0.001759305 0.001705608 14 1 0.003941714 -0.003887127 -0.003270990 15 1 -0.000338579 0.002601626 -0.000117247 16 1 -0.001141223 -0.000094615 0.000501232 ------------------------------------------------------------------- Cartesian Forces: Max 0.007046820 RMS 0.003034704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004422650 RMS 0.001805261 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 36 37 38 Eigenvalues --- -0.00612 0.01006 0.01355 0.02172 0.03404 Eigenvalues --- 0.03703 0.04514 0.04826 0.05059 0.05783 Eigenvalues --- 0.05945 0.06111 0.06317 0.06907 0.07857 Eigenvalues --- 0.08307 0.08440 0.08916 0.09382 0.09682 Eigenvalues --- 0.10171 0.11068 0.13493 0.13594 0.16466 Eigenvalues --- 0.19416 0.21680 0.30405 0.34436 0.34436 Eigenvalues --- 0.34436 0.34439 0.34441 0.34441 0.34458 Eigenvalues --- 0.34506 0.34597 0.37723 0.38591 0.40436 Eigenvalues --- 0.42400 0.521961000.000001000.000001000.00000 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 0.07073 0.00501 0.00625 0.04735 -0.00152 R6 R7 R8 R9 R10 1 -0.22087 0.01574 0.00706 0.07073 0.00625 R11 R12 R13 R14 R15 1 0.00501 0.04735 -0.00152 0.00706 0.01574 R16 A1 A2 A3 A4 1 -0.22087 -0.04635 -0.01128 -0.01885 -0.07720 A5 A6 A7 A8 A9 1 0.03692 0.04316 0.05136 -0.01455 -0.07617 A10 A11 A12 A13 A14 1 -0.04159 0.09710 -0.01624 0.00459 0.04429 A15 A16 A17 A18 A19 1 0.04243 -0.01128 -0.04635 -0.01885 -0.07720 A20 A21 A22 A23 A24 1 0.03692 0.04316 -0.07617 -0.01455 -0.01624 A25 A26 A27 A28 A29 1 0.00459 0.04243 0.04429 0.05136 0.09710 A30 D1 D2 D3 D4 1 -0.04159 -0.05207 -0.07188 -0.13315 -0.15295 D5 D6 D7 D8 D9 1 0.16154 0.18983 0.27925 0.17903 0.20731 D10 D11 D12 D13 D14 1 0.29673 -0.07555 -0.06553 -0.04564 -0.08600 D15 D16 D17 D18 D19 1 -0.07598 -0.05609 -0.07096 -0.06093 -0.04104 D20 D21 D22 D23 D24 1 -0.08153 -0.10133 -0.13315 -0.15295 -0.05207 D25 D26 D27 D28 D29 1 -0.07188 0.27925 0.18983 0.29673 0.20731 D30 D31 D32 D33 D34 1 -0.08153 -0.10133 -0.07555 -0.07096 -0.08600 D35 D36 D37 D38 D39 1 -0.04564 -0.04104 -0.05609 -0.06553 -0.06093 D40 D41 D42 1 -0.07598 0.16154 0.17903 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04065 0.07073 -0.01142 -0.00612 2 R2 0.00423 0.00501 0.00000 0.01006 3 R3 0.00310 0.00625 -0.00456 0.01355 4 R4 -0.08953 0.04735 0.00000 0.02172 5 R5 0.00000 -0.00152 0.00165 0.03404 6 R6 0.58535 -0.22087 0.00000 0.03703 7 R7 -0.00422 0.01574 0.00000 0.04514 8 R8 -0.00310 0.00706 0.00000 0.04826 9 R9 -0.04065 0.07073 0.00009 0.05059 10 R10 -0.00310 0.00625 0.00093 0.05783 11 R11 -0.00423 0.00501 -0.00038 0.05945 12 R12 0.08953 0.04735 0.00000 0.06111 13 R13 0.00000 -0.00152 0.00019 0.06317 14 R14 0.00310 0.00706 0.00000 0.06907 15 R15 0.00422 0.01574 -0.00107 0.07857 16 R16 -0.58535 -0.22087 0.00000 0.08307 17 A1 -0.09164 -0.04635 -0.00033 0.08440 18 A2 -0.01169 -0.01128 0.00000 0.08916 19 A3 -0.04010 -0.01885 0.00092 0.09382 20 A4 0.00596 -0.07720 0.00000 0.09682 21 A5 -0.00050 0.03692 0.00000 0.10171 22 A6 -0.01993 0.04316 0.00349 0.11068 23 A7 -0.07254 0.05136 0.00000 0.13493 24 A8 0.03434 -0.01455 0.00122 0.13594 25 A9 0.05986 -0.07617 -0.00520 0.16466 26 A10 -0.06852 -0.04159 0.00000 0.19416 27 A11 -0.01114 0.09710 -0.00410 0.21680 28 A12 0.04938 -0.01624 -0.00327 0.30405 29 A13 -0.11046 0.00459 0.00000 0.34436 30 A14 0.02984 0.04429 -0.00026 0.34436 31 A15 -0.08505 0.04243 0.00000 0.34436 32 A16 0.01169 -0.01128 -0.00026 0.34439 33 A17 0.09164 -0.04635 0.00000 0.34441 34 A18 0.04010 -0.01885 0.00000 0.34441 35 A19 -0.00596 -0.07720 -0.00081 0.34458 36 A20 0.00050 0.03692 -0.00010 0.34506 37 A21 0.01993 0.04316 0.00000 0.34597 38 A22 -0.05986 -0.07617 0.00000 0.37723 39 A23 -0.03434 -0.01455 0.00090 0.38591 40 A24 -0.04938 -0.01624 0.00000 0.40436 41 A25 0.11046 0.00459 -0.00154 0.42400 42 A26 0.08505 0.04243 0.00759 0.52196 43 A27 -0.02984 0.04429 0.000001000.00000 44 A28 0.07254 0.05136 0.000001000.00000 45 A29 0.01114 0.09710 0.000001000.00000 46 A30 0.06852 -0.04159 0.000001000.00000 47 D1 0.11964 -0.05207 0.000001000.00000 48 D2 0.15040 -0.07188 0.000001000.00000 49 D3 -0.03508 -0.13315 0.000001000.00000 50 D4 -0.00433 -0.15295 0.000001000.00000 51 D5 0.05849 0.16154 0.000001000.00000 52 D6 0.16546 0.18983 0.000001000.00000 53 D7 0.02653 0.27925 0.000001000.00000 54 D8 0.03432 0.17903 0.000001000.00000 55 D9 0.14128 0.20731 0.000001000.00000 56 D10 0.00236 0.29673 0.000001000.00000 57 D11 0.05156 -0.07555 0.000001000.00000 58 D12 0.02804 -0.06553 0.000001000.00000 59 D13 0.05167 -0.04564 0.000001000.00000 60 D14 0.00423 -0.08600 0.000001000.00000 61 D15 -0.01929 -0.07598 0.000001000.00000 62 D16 0.00433 -0.05609 0.000001000.00000 63 D17 0.02645 -0.07096 0.000001000.00000 64 D18 0.00293 -0.06093 0.000001000.00000 65 D19 0.02655 -0.04104 0.000001000.00000 66 D20 0.00473 -0.08153 0.000001000.00000 67 D21 -0.02602 -0.10133 0.000001000.00000 68 D22 0.03508 -0.13315 0.000001000.00000 69 D23 0.00433 -0.15295 0.000001000.00000 70 D24 -0.11964 -0.05207 0.000001000.00000 71 D25 -0.15040 -0.07188 0.000001000.00000 72 D26 -0.02653 0.27925 0.000001000.00000 73 D27 -0.16546 0.18983 0.000001000.00000 74 D28 -0.00236 0.29673 0.000001000.00000 75 D29 -0.14128 0.20731 0.000001000.00000 76 D30 -0.00473 -0.08153 0.000001000.00000 77 D31 0.02602 -0.10133 0.000001000.00000 78 D32 -0.05156 -0.07555 0.000001000.00000 79 D33 -0.02645 -0.07096 0.000001000.00000 80 D34 -0.00423 -0.08600 0.000001000.00000 81 D35 -0.05167 -0.04564 0.000001000.00000 82 D36 -0.02655 -0.04104 0.000001000.00000 83 D37 -0.00433 -0.05609 0.000001000.00000 84 D38 -0.02804 -0.06553 0.000001000.00000 85 D39 -0.00293 -0.06093 0.000001000.00000 86 D40 0.01929 -0.07598 0.000001000.00000 87 D41 -0.05849 0.16154 0.000001000.00000 88 D42 -0.03432 0.17903 0.000001000.00000 RFO step: Lambda0=8.759203270D-03 Lambda=-1.97096265D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.02709860 RMS(Int)= 0.00060591 Iteration 2 RMS(Cart)= 0.00064296 RMS(Int)= 0.00017959 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00017959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74864 0.00195 0.00000 0.02172 0.02179 2.77044 R2 2.04228 0.00007 0.00000 0.00152 0.00152 2.04380 R3 2.05155 -0.00058 0.00000 0.00131 0.00131 2.05286 R4 2.76625 0.00101 0.00000 0.01338 0.01340 2.77965 R5 2.03306 0.00032 0.00000 -0.00048 -0.00048 2.03257 R6 3.08540 0.00175 0.00000 -0.06434 -0.06442 3.02098 R7 2.07775 0.00012 0.00000 0.00439 0.00439 2.08213 R8 2.04911 -0.00007 0.00000 0.00184 0.00184 2.05094 R9 2.74864 0.00195 0.00000 0.02172 0.02179 2.77044 R10 2.05155 -0.00058 0.00000 0.00131 0.00131 2.05286 R11 2.04228 0.00007 0.00000 0.00152 0.00152 2.04380 R12 2.76625 0.00101 0.00000 0.01338 0.01340 2.77965 R13 2.03306 0.00032 0.00000 -0.00048 -0.00048 2.03257 R14 2.04911 -0.00007 0.00000 0.00184 0.00184 2.05094 R15 2.07775 0.00012 0.00000 0.00439 0.00439 2.08213 R16 3.08540 0.00175 0.00000 -0.06434 -0.06442 3.02098 A1 1.97650 0.00078 0.00000 -0.01360 -0.01372 1.96277 A2 2.03192 -0.00004 0.00000 -0.00533 -0.00539 2.02654 A3 1.89410 0.00053 0.00000 -0.00417 -0.00434 1.88977 A4 2.04333 -0.00253 0.00000 -0.02423 -0.02413 2.01920 A5 2.03512 0.00161 0.00000 0.01925 0.01918 2.05429 A6 2.04365 0.00137 0.00000 0.01980 0.01964 2.06329 A7 1.90019 0.00343 0.00000 0.02653 0.02657 1.92676 A8 1.89890 -0.00014 0.00000 -0.00402 -0.00396 1.89494 A9 2.06788 -0.00097 0.00000 -0.02859 -0.02924 2.03864 A10 1.94582 -0.00265 0.00000 -0.02175 -0.02164 1.92417 A11 1.79805 -0.00142 0.00000 0.02811 0.02843 1.82648 A12 1.85135 0.00139 0.00000 -0.00147 -0.00153 1.84982 A13 1.82624 0.00012 0.00000 0.00567 0.00571 1.83194 A14 1.81220 -0.00077 0.00000 0.01140 0.01134 1.82353 A15 1.91181 -0.00089 0.00000 0.01018 0.01025 1.92206 A16 2.03192 -0.00004 0.00000 -0.00533 -0.00539 2.02654 A17 1.97650 0.00078 0.00000 -0.01360 -0.01372 1.96277 A18 1.89410 0.00053 0.00000 -0.00417 -0.00434 1.88977 A19 2.04333 -0.00253 0.00000 -0.02423 -0.02413 2.01920 A20 2.03512 0.00161 0.00000 0.01925 0.01918 2.05429 A21 2.04365 0.00137 0.00000 0.01980 0.01964 2.06329 A22 2.06788 -0.00097 0.00000 -0.02859 -0.02924 2.03864 A23 1.89890 -0.00014 0.00000 -0.00402 -0.00396 1.89494 A24 1.85135 0.00139 0.00000 -0.00147 -0.00153 1.84982 A25 1.82624 0.00012 0.00000 0.00567 0.00571 1.83194 A26 1.91181 -0.00089 0.00000 0.01018 0.01025 1.92206 A27 1.81220 -0.00077 0.00000 0.01140 0.01134 1.82353 A28 1.90019 0.00343 0.00000 0.02653 0.02657 1.92676 A29 1.79805 -0.00142 0.00000 0.02811 0.02843 1.82648 A30 1.94582 -0.00265 0.00000 -0.02175 -0.02164 1.92417 D1 2.91982 0.00115 0.00000 -0.01250 -0.01260 2.90722 D2 0.37341 -0.00007 0.00000 -0.04385 -0.04396 0.32945 D3 -1.14967 0.00262 0.00000 -0.03616 -0.03614 -1.18581 D4 2.58710 0.00140 0.00000 -0.06752 -0.06750 2.51960 D5 0.19764 -0.00442 0.00000 0.02665 0.02675 0.22439 D6 -1.92621 -0.00320 0.00000 0.03944 0.03947 -1.88674 D7 2.24232 -0.00425 0.00000 0.06555 0.06515 2.30747 D8 2.74112 -0.00313 0.00000 0.05787 0.05802 2.79914 D9 0.61727 -0.00190 0.00000 0.07066 0.07074 0.68801 D10 -1.49738 -0.00295 0.00000 0.09676 0.09642 -1.40096 D11 -1.09363 0.00136 0.00000 -0.00429 -0.00412 -1.09776 D12 1.04512 0.00101 0.00000 -0.00239 -0.00218 1.04293 D13 3.06546 0.00083 0.00000 0.00318 0.00340 3.06886 D14 1.00141 0.00177 0.00000 -0.00551 -0.00555 0.99586 D15 3.14016 0.00142 0.00000 -0.00361 -0.00361 3.13655 D16 -1.12268 0.00125 0.00000 0.00197 0.00197 -1.12071 D17 2.97986 0.00150 0.00000 -0.00152 -0.00185 2.97800 D18 -1.16458 0.00116 0.00000 0.00038 0.00009 -1.16449 D19 0.85576 0.00098 0.00000 0.00596 0.00568 0.86144 D20 0.83881 0.00174 0.00000 -0.02114 -0.02121 0.81760 D21 -1.70760 0.00052 0.00000 -0.05249 -0.05258 -1.76018 D22 -1.14967 0.00262 0.00000 -0.03616 -0.03614 -1.18581 D23 2.58710 0.00140 0.00000 -0.06752 -0.06750 2.51960 D24 2.91982 0.00115 0.00000 -0.01250 -0.01260 2.90722 D25 0.37341 -0.00007 0.00000 -0.04385 -0.04396 0.32945 D26 2.24232 -0.00425 0.00000 0.06555 0.06515 2.30747 D27 -1.92621 -0.00320 0.00000 0.03944 0.03947 -1.88674 D28 -1.49738 -0.00295 0.00000 0.09676 0.09642 -1.40096 D29 0.61727 -0.00190 0.00000 0.07066 0.07074 0.68801 D30 0.83881 0.00174 0.00000 -0.02114 -0.02121 0.81760 D31 -1.70760 0.00052 0.00000 -0.05249 -0.05258 -1.76018 D32 -1.09363 0.00136 0.00000 -0.00429 -0.00412 -1.09776 D33 2.97986 0.00150 0.00000 -0.00152 -0.00185 2.97800 D34 1.00141 0.00177 0.00000 -0.00551 -0.00555 0.99586 D35 3.06546 0.00083 0.00000 0.00318 0.00340 3.06886 D36 0.85576 0.00098 0.00000 0.00596 0.00568 0.86144 D37 -1.12268 0.00125 0.00000 0.00197 0.00197 -1.12071 D38 1.04512 0.00101 0.00000 -0.00239 -0.00218 1.04293 D39 -1.16458 0.00116 0.00000 0.00038 0.00009 -1.16449 D40 3.14016 0.00142 0.00000 -0.00361 -0.00361 3.13655 D41 0.19764 -0.00442 0.00000 0.02665 0.02675 0.22439 D42 2.74112 -0.00313 0.00000 0.05787 0.05802 2.79914 Item Value Threshold Converged? Maximum Force 0.004423 0.000450 NO RMS Force 0.001805 0.000300 NO Maximum Displacement 0.112695 0.001800 NO RMS Displacement 0.027200 0.001200 NO Predicted change in Energy= 2.346942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187186 -1.063825 0.295135 2 6 0 0.348822 0.219085 0.986021 3 6 0 0.765204 0.136894 2.394388 4 6 0 1.262869 -1.341803 2.742825 5 6 0 0.085592 -2.193323 2.547274 6 6 0 -0.662994 -1.970029 1.300925 7 1 0 -0.334786 -0.962989 -0.646718 8 1 0 -0.294258 1.029685 0.692298 9 1 0 -0.461696 -2.498318 3.421547 10 1 0 -0.924697 -2.850441 0.722747 11 1 0 -1.615802 -1.474823 1.547760 12 1 0 1.097101 -1.631229 0.121296 13 1 0 -0.091983 0.410478 3.030299 14 1 0 1.582839 0.781175 2.701435 15 1 0 2.095503 -1.514542 2.066813 16 1 0 1.636132 -1.379476 3.757205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466051 0.000000 3 C 2.486502 1.470928 0.000000 4 C 2.688039 2.521550 1.598632 0.000000 5 C 2.521550 2.885570 2.432110 1.466051 0.000000 6 C 1.598632 2.432110 2.770296 2.486502 1.470928 7 H 1.081532 2.128486 3.415852 3.766299 3.448482 8 H 2.184563 1.075592 2.194686 3.500467 3.738048 9 H 3.500467 3.738048 3.082966 2.184563 1.075592 10 H 2.147355 3.333640 3.817633 3.337986 2.186639 11 H 2.233552 2.654171 2.997266 3.119715 2.100003 12 H 1.086329 2.175162 2.898855 2.642662 2.687837 13 H 3.119715 2.100003 1.101817 2.233552 2.654171 14 H 3.337986 2.186639 1.085313 2.147355 3.333640 15 H 2.642662 2.687837 2.145750 1.086329 2.175162 16 H 3.766299 3.448482 2.217017 1.081532 2.128486 6 7 8 9 10 6 C 0.000000 7 H 2.217017 0.000000 8 H 3.082966 2.401116 0.000000 9 H 2.194686 4.350186 4.463591 0.000000 10 H 1.085313 2.405391 3.931127 2.760776 0.000000 11 H 1.101817 2.592048 2.958185 2.427052 1.746596 12 H 2.145750 1.756898 3.056532 3.751446 2.436368 13 H 2.997266 3.932660 2.427052 2.958185 4.080662 14 H 3.817633 4.234327 2.760776 3.931127 4.836485 15 H 2.898855 3.684259 3.751446 3.056532 3.565495 16 H 3.415852 4.842780 4.350186 2.401116 4.234327 11 12 13 14 15 11 H 0.000000 12 H 3.069056 0.000000 13 H 2.841532 3.747637 0.000000 14 H 4.080662 3.565495 1.746596 0.000000 15 H 3.747637 2.189854 3.069056 2.436368 0.000000 16 H 3.932660 3.684259 2.592048 2.405391 1.756898 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001997 1.344018 0.485240 2 6 0 -1.210736 0.784696 -0.119529 3 6 0 -1.210736 -0.672870 -0.317341 4 6 0 -0.001997 -1.344018 0.485240 5 6 0 1.210736 -0.784696 -0.119529 6 6 0 1.210736 0.672870 -0.317341 7 1 0 0.048957 2.420895 0.396690 8 1 0 -1.742798 1.394118 -0.828340 9 1 0 1.742798 -1.394118 -0.828340 10 1 0 2.092756 1.211721 0.013691 11 1 0 1.114836 0.880748 -1.395113 12 1 0 0.184674 1.079241 1.522850 13 1 0 -1.114836 -0.880748 -1.395113 14 1 0 -2.092756 -1.211721 0.013691 15 1 0 -0.184674 -1.079241 1.522850 16 1 0 -0.048957 -2.420895 0.396690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7425333 4.5803332 2.8156395 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 238.8161454926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.508927188 A.U. after 11 cycles Convg = 0.4172D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006900689 0.003981390 -0.006330278 2 6 -0.003200783 -0.000961735 0.004029980 3 6 -0.002347387 0.006489122 -0.000436553 4 6 0.004799392 -0.008950964 0.000624078 5 6 -0.003508439 0.003811457 -0.000757852 6 6 -0.004549357 -0.003559751 0.003800136 7 1 -0.000560200 -0.000011743 0.000431006 8 1 -0.002932859 -0.002357677 0.001805744 9 1 -0.001032706 0.004042038 0.000128286 10 1 0.004600443 -0.000129355 -0.001699120 11 1 -0.002176225 -0.002080293 -0.001203608 12 1 0.000009110 -0.000951304 0.000538340 13 1 0.001181180 0.002502936 0.001688897 14 1 0.003133018 -0.003155409 -0.002072536 15 1 0.000203293 0.000861087 -0.000641930 16 1 -0.000519168 0.000470202 0.000095408 ------------------------------------------------------------------- Cartesian Forces: Max 0.008950964 RMS 0.003112202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004125243 RMS 0.001535474 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 37 38 39 Eigenvalues --- -0.00664 0.00985 0.01348 0.02144 0.03567 Eigenvalues --- 0.03633 0.04480 0.04817 0.04938 0.05731 Eigenvalues --- 0.05895 0.06049 0.06295 0.06864 0.07870 Eigenvalues --- 0.08413 0.08591 0.09231 0.09624 0.09728 Eigenvalues --- 0.10364 0.11240 0.13576 0.13720 0.17021 Eigenvalues --- 0.19359 0.21744 0.30402 0.34436 0.34436 Eigenvalues --- 0.34437 0.34440 0.34441 0.34441 0.34462 Eigenvalues --- 0.34513 0.34597 0.37769 0.38606 0.40308 Eigenvalues --- 0.42412 0.523031000.000001000.000001000.00000 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 0.06222 0.00301 0.01089 0.03405 -0.00370 R6 R7 R8 R9 R10 1 -0.17628 0.01969 0.00617 0.06222 0.01089 R11 R12 R13 R14 R15 1 0.00301 0.03405 -0.00370 0.00617 0.01969 R16 A1 A2 A3 A4 1 -0.17628 -0.02831 -0.01271 -0.01507 -0.02256 A5 A6 A7 A8 A9 1 0.03559 0.03106 -0.01697 0.00508 -0.06184 A10 A11 A12 A13 A14 1 -0.02105 0.11353 -0.01711 -0.04767 0.09248 A15 A16 A17 A18 A19 1 0.02259 -0.01271 -0.02831 -0.01507 -0.02256 A20 A21 A22 A23 A24 1 0.03559 0.03106 -0.06184 0.00508 -0.01711 A25 A26 A27 A28 A29 1 -0.04767 0.02259 0.09248 -0.01697 0.11353 A30 D1 D2 D3 D4 1 -0.02105 -0.02151 -0.10797 -0.07897 -0.16543 D5 D6 D7 D8 D9 1 0.13428 0.16740 0.22758 0.22260 0.25573 D10 D11 D12 D13 D14 1 0.31591 -0.09729 -0.08990 -0.04746 -0.11534 D15 D16 D17 D18 D19 1 -0.10795 -0.06551 -0.08586 -0.07847 -0.03603 D20 D21 D22 D23 D24 1 -0.00351 -0.08997 -0.07897 -0.16543 -0.02151 D25 D26 D27 D28 D29 1 -0.10797 0.22758 0.16740 0.31591 0.25573 D30 D31 D32 D33 D34 1 -0.00351 -0.08997 -0.09729 -0.08586 -0.11534 D35 D36 D37 D38 D39 1 -0.04746 -0.03603 -0.06551 -0.08990 -0.07847 D40 D41 D42 1 -0.10795 0.13428 0.22260 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04043 0.06222 -0.01009 -0.00664 2 R2 0.00423 0.00301 0.00000 0.00985 3 R3 0.00311 0.01089 -0.00329 0.01348 4 R4 -0.09091 0.03405 0.00000 0.02144 5 R5 0.00000 -0.00370 0.00578 0.03567 6 R6 0.58523 -0.17628 0.00000 0.03633 7 R7 -0.00423 0.01969 0.00000 0.04480 8 R8 -0.00311 0.00617 0.00000 0.04817 9 R9 -0.04043 0.06222 -0.00016 0.04938 10 R10 -0.00311 0.01089 -0.00113 0.05731 11 R11 -0.00423 0.00301 -0.00029 0.05895 12 R12 0.09091 0.03405 0.00000 0.06049 13 R13 0.00000 -0.00370 0.00040 0.06295 14 R14 0.00311 0.00617 0.00000 0.06864 15 R15 0.00423 0.01969 0.00113 0.07870 16 R16 -0.58523 -0.17628 0.00000 0.08413 17 A1 -0.09328 -0.02831 0.00135 0.08591 18 A2 -0.01352 -0.01271 0.00000 0.09231 19 A3 -0.04132 -0.01507 -0.00244 0.09624 20 A4 0.00173 -0.02256 0.00000 0.09728 21 A5 0.00132 0.03559 0.00000 0.10364 22 A6 -0.01804 0.03106 0.00255 0.11240 23 A7 -0.07084 -0.01697 0.00000 0.13576 24 A8 0.03443 0.00508 -0.00160 0.13720 25 A9 0.06083 -0.06184 0.00557 0.17021 26 A10 -0.06901 -0.02105 0.00000 0.19359 27 A11 -0.01214 0.11353 -0.00098 0.21744 28 A12 0.05179 -0.01711 0.00054 0.30402 29 A13 -0.11205 -0.04767 0.00000 0.34436 30 A14 0.03071 0.09248 0.00000 0.34436 31 A15 -0.08592 0.02259 -0.00039 0.34437 32 A16 0.01352 -0.01271 0.00076 0.34440 33 A17 0.09328 -0.02831 0.00000 0.34441 34 A18 0.04132 -0.01507 0.00000 0.34441 35 A19 -0.00173 -0.02256 0.00043 0.34462 36 A20 -0.00132 0.03559 0.00123 0.34513 37 A21 0.01804 0.03106 0.00000 0.34597 38 A22 -0.06083 -0.06184 0.00000 0.37769 39 A23 -0.03443 0.00508 -0.00209 0.38606 40 A24 -0.05179 -0.01711 0.00000 0.40308 41 A25 0.11205 -0.04767 -0.00161 0.42412 42 A26 0.08592 0.02259 0.00008 0.52303 43 A27 -0.03071 0.09248 0.000001000.00000 44 A28 0.07084 -0.01697 0.000001000.00000 45 A29 0.01214 0.11353 0.000001000.00000 46 A30 0.06901 -0.02105 0.000001000.00000 47 D1 0.11768 -0.02151 0.000001000.00000 48 D2 0.14965 -0.10797 0.000001000.00000 49 D3 -0.03562 -0.07897 0.000001000.00000 50 D4 -0.00365 -0.16543 0.000001000.00000 51 D5 0.05848 0.13428 0.000001000.00000 52 D6 0.16514 0.16740 0.000001000.00000 53 D7 0.02973 0.22758 0.000001000.00000 54 D8 0.03289 0.22260 0.000001000.00000 55 D9 0.13955 0.25573 0.000001000.00000 56 D10 0.00414 0.31591 0.000001000.00000 57 D11 0.05061 -0.09729 0.000001000.00000 58 D12 0.02730 -0.08990 0.000001000.00000 59 D13 0.05164 -0.04746 0.000001000.00000 60 D14 0.00383 -0.11534 0.000001000.00000 61 D15 -0.01948 -0.10795 0.000001000.00000 62 D16 0.00486 -0.06551 0.000001000.00000 63 D17 0.02661 -0.08586 0.000001000.00000 64 D18 0.00330 -0.07847 0.000001000.00000 65 D19 0.02765 -0.03603 0.000001000.00000 66 D20 0.00609 -0.00351 0.000001000.00000 67 D21 -0.02588 -0.08997 0.000001000.00000 68 D22 0.03562 -0.07897 0.000001000.00000 69 D23 0.00365 -0.16543 0.000001000.00000 70 D24 -0.11768 -0.02151 0.000001000.00000 71 D25 -0.14965 -0.10797 0.000001000.00000 72 D26 -0.02973 0.22758 0.000001000.00000 73 D27 -0.16514 0.16740 0.000001000.00000 74 D28 -0.00414 0.31591 0.000001000.00000 75 D29 -0.13955 0.25573 0.000001000.00000 76 D30 -0.00609 -0.00351 0.000001000.00000 77 D31 0.02588 -0.08997 0.000001000.00000 78 D32 -0.05061 -0.09729 0.000001000.00000 79 D33 -0.02661 -0.08586 0.000001000.00000 80 D34 -0.00383 -0.11534 0.000001000.00000 81 D35 -0.05164 -0.04746 0.000001000.00000 82 D36 -0.02765 -0.03603 0.000001000.00000 83 D37 -0.00486 -0.06551 0.000001000.00000 84 D38 -0.02730 -0.08990 0.000001000.00000 85 D39 -0.00330 -0.07847 0.000001000.00000 86 D40 0.01948 -0.10795 0.000001000.00000 87 D41 -0.05848 0.13428 0.000001000.00000 88 D42 -0.03289 0.22260 0.000001000.00000 RFO step: Lambda0=7.303962274D-03 Lambda=-1.99561669D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.02706487 RMS(Int)= 0.00068432 Iteration 2 RMS(Cart)= 0.00066195 RMS(Int)= 0.00018380 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00018380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77044 0.00061 0.00000 0.01597 0.01591 2.78634 R2 2.04380 -0.00011 0.00000 0.00045 0.00045 2.04425 R3 2.05286 0.00042 0.00000 0.00317 0.00317 2.05603 R4 2.77965 -0.00088 0.00000 0.00664 0.00662 2.78627 R5 2.03257 -0.00052 0.00000 -0.00124 -0.00124 2.03134 R6 3.02098 0.00352 0.00000 -0.03744 -0.03735 2.98362 R7 2.08213 0.00068 0.00000 0.00579 0.00579 2.08792 R8 2.05094 -0.00010 0.00000 0.00132 0.00132 2.05227 R9 2.77044 0.00061 0.00000 0.01597 0.01591 2.78634 R10 2.05286 0.00042 0.00000 0.00317 0.00317 2.05603 R11 2.04380 -0.00011 0.00000 0.00045 0.00045 2.04425 R12 2.77965 -0.00088 0.00000 0.00664 0.00662 2.78627 R13 2.03257 -0.00052 0.00000 -0.00124 -0.00124 2.03134 R14 2.05094 -0.00010 0.00000 0.00132 0.00132 2.05227 R15 2.08213 0.00068 0.00000 0.00579 0.00579 2.08792 R16 3.02098 0.00352 0.00000 -0.03744 -0.03735 2.98362 A1 1.96277 0.00180 0.00000 -0.00468 -0.00475 1.95802 A2 2.02654 -0.00034 0.00000 -0.00420 -0.00406 2.02248 A3 1.88977 0.00003 0.00000 -0.00097 -0.00113 1.88864 A4 2.01920 0.00229 0.00000 0.00213 0.00147 2.02067 A5 2.05429 -0.00046 0.00000 0.01712 0.01650 2.07080 A6 2.06329 -0.00087 0.00000 0.01298 0.01241 2.07570 A7 1.92676 -0.00127 0.00000 -0.01036 -0.01030 1.91647 A8 1.89494 0.00087 0.00000 0.00518 0.00502 1.89997 A9 2.03864 0.00062 0.00000 -0.01772 -0.01764 2.02100 A10 1.92417 -0.00001 0.00000 -0.00963 -0.00960 1.91457 A11 1.82648 -0.00045 0.00000 0.03386 0.03382 1.86030 A12 1.84982 0.00024 0.00000 -0.00097 -0.00096 1.84886 A13 1.83194 -0.00188 0.00000 -0.02127 -0.02126 1.81068 A14 1.82353 0.00137 0.00000 0.03327 0.03328 1.85682 A15 1.92206 -0.00116 0.00000 0.00039 0.00011 1.92218 A16 2.02654 -0.00034 0.00000 -0.00420 -0.00406 2.02248 A17 1.96277 0.00180 0.00000 -0.00468 -0.00475 1.95802 A18 1.88977 0.00003 0.00000 -0.00097 -0.00113 1.88864 A19 2.01920 0.00229 0.00000 0.00213 0.00147 2.02067 A20 2.05429 -0.00046 0.00000 0.01712 0.01650 2.07080 A21 2.06329 -0.00087 0.00000 0.01298 0.01241 2.07570 A22 2.03864 0.00062 0.00000 -0.01772 -0.01764 2.02100 A23 1.89494 0.00087 0.00000 0.00518 0.00502 1.89997 A24 1.84982 0.00024 0.00000 -0.00097 -0.00096 1.84886 A25 1.83194 -0.00188 0.00000 -0.02127 -0.02126 1.81068 A26 1.92206 -0.00116 0.00000 0.00039 0.00011 1.92218 A27 1.82353 0.00137 0.00000 0.03327 0.03328 1.85682 A28 1.92676 -0.00127 0.00000 -0.01036 -0.01030 1.91647 A29 1.82648 -0.00045 0.00000 0.03386 0.03382 1.86030 A30 1.92417 -0.00001 0.00000 -0.00963 -0.00960 1.91457 D1 2.90722 0.00111 0.00000 0.00376 0.00393 2.91116 D2 0.32945 -0.00027 0.00000 -0.05641 -0.05640 0.27305 D3 -1.18581 0.00246 0.00000 -0.00540 -0.00530 -1.19111 D4 2.51960 0.00108 0.00000 -0.06557 -0.06563 2.45397 D5 0.22439 -0.00297 0.00000 0.01498 0.01505 0.23945 D6 -1.88674 -0.00272 0.00000 0.02992 0.02997 -1.85677 D7 2.30747 -0.00413 0.00000 0.03914 0.03918 2.34666 D8 2.79914 -0.00144 0.00000 0.07684 0.07693 2.87607 D9 0.68801 -0.00119 0.00000 0.09178 0.09184 0.77985 D10 -1.40096 -0.00259 0.00000 0.10100 0.10106 -1.29990 D11 -1.09776 0.00110 0.00000 -0.02073 -0.02064 -1.11840 D12 1.04293 0.00047 0.00000 -0.01962 -0.01973 1.02320 D13 3.06886 0.00069 0.00000 -0.00279 -0.00277 3.06609 D14 0.99586 0.00136 0.00000 -0.02710 -0.02695 0.96891 D15 3.13655 0.00073 0.00000 -0.02599 -0.02604 3.11051 D16 -1.12071 0.00095 0.00000 -0.00916 -0.00907 -1.12978 D17 2.97800 0.00140 0.00000 -0.01503 -0.01490 2.96310 D18 -1.16449 0.00077 0.00000 -0.01392 -0.01399 -1.17849 D19 0.86144 0.00099 0.00000 0.00292 0.00297 0.86441 D20 0.81760 0.00272 0.00000 0.01920 0.01935 0.83694 D21 -1.76018 0.00134 0.00000 -0.04097 -0.04099 -1.80116 D22 -1.18581 0.00246 0.00000 -0.00540 -0.00530 -1.19111 D23 2.51960 0.00108 0.00000 -0.06557 -0.06563 2.45397 D24 2.90722 0.00111 0.00000 0.00376 0.00393 2.91116 D25 0.32945 -0.00027 0.00000 -0.05641 -0.05640 0.27305 D26 2.30747 -0.00413 0.00000 0.03914 0.03918 2.34666 D27 -1.88674 -0.00272 0.00000 0.02992 0.02997 -1.85677 D28 -1.40096 -0.00259 0.00000 0.10100 0.10106 -1.29990 D29 0.68801 -0.00119 0.00000 0.09178 0.09184 0.77985 D30 0.81760 0.00272 0.00000 0.01920 0.01935 0.83694 D31 -1.76018 0.00134 0.00000 -0.04097 -0.04099 -1.80116 D32 -1.09776 0.00110 0.00000 -0.02073 -0.02064 -1.11840 D33 2.97800 0.00140 0.00000 -0.01503 -0.01490 2.96310 D34 0.99586 0.00136 0.00000 -0.02710 -0.02695 0.96891 D35 3.06886 0.00069 0.00000 -0.00279 -0.00277 3.06609 D36 0.86144 0.00099 0.00000 0.00292 0.00297 0.86441 D37 -1.12071 0.00095 0.00000 -0.00916 -0.00907 -1.12978 D38 1.04293 0.00047 0.00000 -0.01962 -0.01973 1.02320 D39 -1.16449 0.00077 0.00000 -0.01392 -0.01399 -1.17849 D40 3.13655 0.00073 0.00000 -0.02599 -0.02604 3.11051 D41 0.22439 -0.00297 0.00000 0.01498 0.01505 0.23945 D42 2.79914 -0.00144 0.00000 0.07684 0.07693 2.87607 Item Value Threshold Converged? Maximum Force 0.004125 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.101734 0.001800 NO RMS Displacement 0.027189 0.001200 NO Predicted change in Energy= 1.935603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191480 -1.084534 0.297441 2 6 0 0.341674 0.205873 0.994828 3 6 0 0.755164 0.126686 2.407874 4 6 0 1.275448 -1.328261 2.732291 5 6 0 0.084516 -2.176618 2.542478 6 6 0 -0.670273 -1.952465 1.295886 7 1 0 -0.325409 -0.980638 -0.647155 8 1 0 -0.259274 1.037672 0.674735 9 1 0 -0.440051 -2.530358 3.411492 10 1 0 -0.964912 -2.846650 0.754548 11 1 0 -1.608428 -1.420988 1.537050 12 1 0 1.110704 -1.639755 0.122763 13 1 0 -0.113838 0.362793 3.048071 14 1 0 1.542202 0.811726 2.709066 15 1 0 2.105181 -1.515904 2.053992 16 1 0 1.650850 -1.372061 3.745890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474468 0.000000 3 C 2.497743 1.474430 0.000000 4 C 2.676357 2.498856 1.578865 0.000000 5 C 2.498856 2.852651 2.402727 1.474468 0.000000 6 C 1.578865 2.402727 2.755223 2.497743 1.474430 7 H 1.081771 2.132819 3.424471 3.755561 3.431058 8 H 2.202110 1.074936 2.205164 3.490924 3.733406 9 H 3.490924 3.733406 3.081505 2.202110 1.074936 10 H 2.156674 3.329084 3.812201 3.352042 2.178746 11 H 2.211221 2.596840 2.956382 3.123130 2.109010 12 H 1.088005 2.181340 2.910060 2.633212 2.682592 13 H 3.123130 2.109010 1.104881 2.211221 2.596840 14 H 3.352042 2.178746 1.086014 2.156674 3.329084 15 H 2.633212 2.682592 2.155431 1.088005 2.181340 16 H 3.755561 3.431058 2.199724 1.081771 2.132819 6 7 8 9 10 6 C 0.000000 7 H 2.199724 0.000000 8 H 3.081505 2.413575 0.000000 9 H 2.205164 4.345962 4.500373 0.000000 10 H 1.086014 2.419862 3.948703 2.726696 0.000000 11 H 1.104881 2.571146 2.934078 2.471708 1.748981 12 H 2.155431 1.757734 3.057798 3.743494 2.482726 13 H 2.956382 3.937545 2.471708 2.934078 4.035480 14 H 3.812201 4.238485 2.726696 3.948703 4.846594 15 H 2.910060 3.672937 3.743494 3.057798 3.589556 16 H 3.424471 4.832976 4.345962 2.413575 4.238485 11 12 13 14 15 11 H 0.000000 12 H 3.072741 0.000000 13 H 2.774682 3.750617 0.000000 14 H 4.035480 3.589556 1.748981 0.000000 15 H 3.750617 2.175768 3.072741 2.482726 0.000000 16 H 3.937545 3.672937 2.571146 2.419862 1.757734 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018422 1.338052 0.496409 2 6 0 -1.196144 0.776944 -0.123303 3 6 0 -1.196144 -0.683412 -0.326532 4 6 0 -0.018422 -1.338052 0.496409 5 6 0 1.196144 -0.776944 -0.123303 6 6 0 1.196144 0.683412 -0.326532 7 1 0 0.059438 2.415757 0.412160 8 1 0 -1.765440 1.395192 -0.793497 9 1 0 1.765440 -1.395192 -0.793497 10 1 0 2.104550 1.201348 -0.033330 11 1 0 1.060663 0.894264 -1.402612 12 1 0 0.186588 1.071763 1.537834 13 1 0 -1.060663 -0.894264 -1.402612 14 1 0 -2.104550 -1.201348 -0.033330 15 1 0 -0.186588 -1.071763 1.537834 16 1 0 -0.059438 -2.415757 0.412160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7976961 4.5755892 2.8483553 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 239.3477456263 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.506556348 A.U. after 11 cycles Convg = 0.2418D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003431409 0.006575080 -0.006258316 2 6 -0.001059317 0.002164652 0.001603511 3 6 -0.001786430 0.005116392 -0.005021402 4 6 0.001773368 -0.008785794 0.003719915 5 6 -0.002833868 -0.000511033 0.000295219 6 6 -0.000343823 -0.004211573 0.006060339 7 1 0.000136246 0.000650492 0.000003555 8 1 -0.002658163 -0.002398940 0.001470990 9 1 -0.000665091 0.003810482 0.000149781 10 1 0.004193271 0.000260995 -0.001896407 11 1 -0.001275499 -0.001404967 -0.000719662 12 1 -0.001623502 -0.001648835 0.001389001 13 1 0.000813301 0.001601285 0.000945079 14 1 0.002867886 -0.003260200 -0.001547361 15 1 -0.000633603 0.002607533 -0.000288198 16 1 -0.000336184 -0.000565569 0.000093955 ------------------------------------------------------------------- Cartesian Forces: Max 0.008785794 RMS 0.002924123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004592327 RMS 0.001396579 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 39 40 Eigenvalues --- -0.00560 0.00982 0.01269 0.02077 0.03524 Eigenvalues --- 0.03676 0.04546 0.04759 0.04977 0.05827 Eigenvalues --- 0.05902 0.06022 0.06227 0.06819 0.07910 Eigenvalues --- 0.08339 0.08533 0.09223 0.09633 0.09732 Eigenvalues --- 0.10410 0.11225 0.13901 0.14063 0.17521 Eigenvalues --- 0.19295 0.21745 0.30367 0.34436 0.34436 Eigenvalues --- 0.34437 0.34441 0.34441 0.34441 0.34467 Eigenvalues --- 0.34524 0.34597 0.37563 0.38571 0.40260 Eigenvalues --- 0.42406 0.522831000.000001000.000001000.00000 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 0.05968 0.00336 0.00307 0.03281 -0.00428 R6 R7 R8 R9 R10 1 -0.14888 0.01892 0.00288 0.05968 0.00307 R11 R12 R13 R14 R15 1 0.00336 0.03281 -0.00428 0.00288 0.01892 R16 A1 A2 A3 A4 1 -0.14888 -0.03002 -0.00900 -0.00975 -0.06199 A5 A6 A7 A8 A9 1 0.05385 0.05035 0.04069 -0.01258 -0.05625 A10 A11 A12 A13 A14 1 -0.05978 0.08948 -0.00531 -0.01337 0.03683 A15 A16 A17 A18 A19 1 0.03269 -0.00900 -0.03002 -0.00975 -0.06199 A20 A21 A22 A23 A24 1 0.05385 0.05035 -0.05625 -0.01258 -0.00531 A25 A26 A27 A28 A29 1 -0.01337 0.03269 0.03683 0.04069 0.08948 A30 D1 D2 D3 D4 1 -0.05978 -0.02900 -0.12735 -0.07643 -0.17477 D5 D6 D7 D8 D9 1 0.11419 0.17043 0.22383 0.21375 0.27000 D10 D11 D12 D13 D14 1 0.32340 -0.06889 -0.06833 -0.04227 -0.09619 D15 D16 D17 D18 D19 1 -0.09563 -0.06957 -0.08443 -0.08387 -0.05781 D20 D21 D22 D23 D24 1 -0.04480 -0.14315 -0.07643 -0.17477 -0.02900 D25 D26 D27 D28 D29 1 -0.12735 0.22383 0.17043 0.32340 0.27000 D30 D31 D32 D33 D34 1 -0.04480 -0.14315 -0.06889 -0.08443 -0.09619 D35 D36 D37 D38 D39 1 -0.04227 -0.05781 -0.06957 -0.06833 -0.08387 D40 D41 D42 1 -0.09563 0.11419 0.21375 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03963 0.05968 -0.00922 -0.00560 2 R2 0.00423 0.00336 0.00000 0.00982 3 R3 0.00311 0.00307 -0.00291 0.01269 4 R4 -0.09197 0.03281 0.00000 0.02077 5 R5 0.00000 -0.00428 0.00397 0.03524 6 R6 0.58555 -0.14888 0.00000 0.03676 7 R7 -0.00423 0.01892 0.00000 0.04546 8 R8 -0.00311 0.00288 0.00000 0.04759 9 R9 -0.03963 0.05968 0.00044 0.04977 10 R10 -0.00311 0.00307 -0.00129 0.05827 11 R11 -0.00423 0.00336 -0.00038 0.05902 12 R12 0.09197 0.03281 0.00000 0.06022 13 R13 0.00000 -0.00428 -0.00045 0.06227 14 R14 0.00311 0.00288 0.00000 0.06819 15 R15 0.00423 0.01892 -0.00137 0.07910 16 R16 -0.58555 -0.14888 0.00000 0.08339 17 A1 -0.09200 -0.03002 -0.00006 0.08533 18 A2 -0.01428 -0.00900 0.00000 0.09223 19 A3 -0.04323 -0.00975 0.00000 0.09633 20 A4 0.00168 -0.06199 0.00171 0.09732 21 A5 0.00032 0.05385 0.00000 0.10410 22 A6 -0.01557 0.05035 0.00208 0.11225 23 A7 -0.06836 0.04069 0.00000 0.13901 24 A8 0.03264 -0.01258 0.00055 0.14063 25 A9 0.06092 -0.05625 -0.00559 0.17521 26 A10 -0.06968 -0.05978 0.00000 0.19295 27 A11 -0.01321 0.08948 -0.00333 0.21745 28 A12 0.05361 -0.00531 -0.00049 0.30367 29 A13 -0.11061 -0.01337 0.00000 0.34436 30 A14 0.03077 0.03683 0.00000 0.34436 31 A15 -0.08774 0.03269 -0.00019 0.34437 32 A16 0.01428 -0.00900 0.00000 0.34441 33 A17 0.09200 -0.03002 0.00000 0.34441 34 A18 0.04323 -0.00975 -0.00089 0.34441 35 A19 -0.00168 -0.06199 0.00075 0.34467 36 A20 -0.00032 0.05385 -0.00061 0.34524 37 A21 0.01557 0.05035 0.00000 0.34597 38 A22 -0.06092 -0.05625 0.00000 0.37563 39 A23 -0.03264 -0.01258 -0.00100 0.38571 40 A24 -0.05361 -0.00531 0.00000 0.40260 41 A25 0.11061 -0.01337 -0.00087 0.42406 42 A26 0.08774 0.03269 -0.00216 0.52283 43 A27 -0.03077 0.03683 0.000001000.00000 44 A28 0.06836 0.04069 0.000001000.00000 45 A29 0.01321 0.08948 0.000001000.00000 46 A30 0.06968 -0.05978 0.000001000.00000 47 D1 0.11798 -0.02900 0.000001000.00000 48 D2 0.14969 -0.12735 0.000001000.00000 49 D3 -0.03479 -0.07643 0.000001000.00000 50 D4 -0.00308 -0.17477 0.000001000.00000 51 D5 0.05914 0.11419 0.000001000.00000 52 D6 0.16553 0.17043 0.000001000.00000 53 D7 0.03170 0.22383 0.000001000.00000 54 D8 0.03217 0.21375 0.000001000.00000 55 D9 0.13855 0.27000 0.000001000.00000 56 D10 0.00473 0.32340 0.000001000.00000 57 D11 0.05130 -0.06889 0.000001000.00000 58 D12 0.02641 -0.06833 0.000001000.00000 59 D13 0.04949 -0.04227 0.000001000.00000 60 D14 0.00625 -0.09619 0.000001000.00000 61 D15 -0.01864 -0.09563 0.000001000.00000 62 D16 0.00444 -0.06957 0.000001000.00000 63 D17 0.02794 -0.08443 0.000001000.00000 64 D18 0.00305 -0.08387 0.000001000.00000 65 D19 0.02613 -0.05781 0.000001000.00000 66 D20 0.00662 -0.04480 0.000001000.00000 67 D21 -0.02509 -0.14315 0.000001000.00000 68 D22 0.03479 -0.07643 0.000001000.00000 69 D23 0.00308 -0.17477 0.000001000.00000 70 D24 -0.11798 -0.02900 0.000001000.00000 71 D25 -0.14969 -0.12735 0.000001000.00000 72 D26 -0.03170 0.22383 0.000001000.00000 73 D27 -0.16553 0.17043 0.000001000.00000 74 D28 -0.00473 0.32340 0.000001000.00000 75 D29 -0.13855 0.27000 0.000001000.00000 76 D30 -0.00662 -0.04480 0.000001000.00000 77 D31 0.02509 -0.14315 0.000001000.00000 78 D32 -0.05130 -0.06889 0.000001000.00000 79 D33 -0.02794 -0.08443 0.000001000.00000 80 D34 -0.00625 -0.09619 0.000001000.00000 81 D35 -0.04949 -0.04227 0.000001000.00000 82 D36 -0.02613 -0.05781 0.000001000.00000 83 D37 -0.00444 -0.06957 0.000001000.00000 84 D38 -0.02641 -0.06833 0.000001000.00000 85 D39 -0.00305 -0.08387 0.000001000.00000 86 D40 0.01864 -0.09563 0.000001000.00000 87 D41 -0.05914 0.11419 0.000001000.00000 88 D42 -0.03217 0.21375 0.000001000.00000 RFO step: Lambda0=6.833906508D-03 Lambda=-1.40750077D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.02530986 RMS(Int)= 0.00061003 Iteration 2 RMS(Cart)= 0.00056538 RMS(Int)= 0.00017207 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00017207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78634 -0.00051 0.00000 0.01527 0.01535 2.80169 R2 2.04425 -0.00001 0.00000 0.00072 0.00072 2.04497 R3 2.05603 -0.00075 0.00000 -0.00028 -0.00028 2.05575 R4 2.78627 -0.00122 0.00000 0.00698 0.00700 2.79327 R5 2.03134 -0.00081 0.00000 -0.00130 -0.00130 2.03003 R6 2.98362 0.00459 0.00000 -0.03003 -0.03013 2.95350 R7 2.08792 0.00025 0.00000 0.00526 0.00526 2.09318 R8 2.05227 -0.00041 0.00000 -0.00002 -0.00002 2.05225 R9 2.78634 -0.00051 0.00000 0.01527 0.01535 2.80169 R10 2.05603 -0.00075 0.00000 -0.00028 -0.00028 2.05575 R11 2.04425 -0.00001 0.00000 0.00072 0.00072 2.04497 R12 2.78627 -0.00122 0.00000 0.00698 0.00700 2.79327 R13 2.03134 -0.00081 0.00000 -0.00130 -0.00130 2.03003 R14 2.05227 -0.00041 0.00000 -0.00002 -0.00002 2.05225 R15 2.08792 0.00025 0.00000 0.00526 0.00526 2.09318 R16 2.98362 0.00459 0.00000 -0.03003 -0.03013 2.95350 A1 1.95802 0.00032 0.00000 -0.00596 -0.00608 1.95194 A2 2.02248 0.00034 0.00000 -0.00249 -0.00245 2.02003 A3 1.88864 0.00041 0.00000 0.00024 0.00022 1.88886 A4 2.02067 -0.00059 0.00000 -0.01780 -0.01789 2.00277 A5 2.07080 0.00068 0.00000 0.02290 0.02236 2.09315 A6 2.07570 0.00005 0.00000 0.02056 0.01993 2.09562 A7 1.91647 0.00210 0.00000 0.01849 0.01856 1.93502 A8 1.89997 -0.00041 0.00000 -0.00395 -0.00384 1.89613 A9 2.02100 0.00013 0.00000 -0.01454 -0.01502 2.00598 A10 1.91457 -0.00120 0.00000 -0.02683 -0.02679 1.88778 A11 1.86030 -0.00170 0.00000 0.02182 0.02188 1.88218 A12 1.84886 0.00092 0.00000 0.00295 0.00307 1.85194 A13 1.81068 0.00020 0.00000 -0.00192 -0.00177 1.80891 A14 1.85682 -0.00199 0.00000 0.00499 0.00490 1.86172 A15 1.92218 0.00061 0.00000 0.00635 0.00634 1.92851 A16 2.02248 0.00034 0.00000 -0.00249 -0.00245 2.02003 A17 1.95802 0.00032 0.00000 -0.00596 -0.00608 1.95194 A18 1.88864 0.00041 0.00000 0.00024 0.00022 1.88886 A19 2.02067 -0.00059 0.00000 -0.01780 -0.01789 2.00277 A20 2.07080 0.00068 0.00000 0.02290 0.02236 2.09315 A21 2.07570 0.00005 0.00000 0.02056 0.01993 2.09562 A22 2.02100 0.00013 0.00000 -0.01454 -0.01502 2.00598 A23 1.89997 -0.00041 0.00000 -0.00395 -0.00384 1.89613 A24 1.84886 0.00092 0.00000 0.00295 0.00307 1.85194 A25 1.81068 0.00020 0.00000 -0.00192 -0.00177 1.80891 A26 1.92218 0.00061 0.00000 0.00635 0.00634 1.92851 A27 1.85682 -0.00199 0.00000 0.00499 0.00490 1.86172 A28 1.91647 0.00210 0.00000 0.01849 0.01856 1.93502 A29 1.86030 -0.00170 0.00000 0.02182 0.02188 1.88218 A30 1.91457 -0.00120 0.00000 -0.02683 -0.02679 1.88778 D1 2.91116 0.00046 0.00000 -0.00263 -0.00259 2.90856 D2 0.27305 0.00019 0.00000 -0.05970 -0.05978 0.21326 D3 -1.19111 0.00159 0.00000 -0.00961 -0.00960 -1.20071 D4 2.45397 0.00132 0.00000 -0.06668 -0.06679 2.38718 D5 0.23945 -0.00256 0.00000 0.01084 0.01081 0.25026 D6 -1.85677 -0.00211 0.00000 0.03491 0.03483 -1.82194 D7 2.34666 -0.00308 0.00000 0.04364 0.04344 2.39010 D8 2.87607 -0.00210 0.00000 0.06875 0.06880 2.94487 D9 0.77985 -0.00165 0.00000 0.09281 0.09282 0.87268 D10 -1.29990 -0.00262 0.00000 0.10155 0.10144 -1.19847 D11 -1.11840 0.00126 0.00000 -0.00746 -0.00746 -1.12586 D12 1.02320 0.00080 0.00000 -0.00890 -0.00883 1.01437 D13 3.06609 0.00048 0.00000 -0.00252 -0.00245 3.06365 D14 0.96891 0.00132 0.00000 -0.01749 -0.01754 0.95137 D15 3.11051 0.00085 0.00000 -0.01893 -0.01891 3.09160 D16 -1.12978 0.00053 0.00000 -0.01255 -0.01253 -1.14231 D17 2.96310 0.00091 0.00000 -0.01564 -0.01591 2.94718 D18 -1.17849 0.00045 0.00000 -0.01708 -0.01728 -1.19577 D19 0.86441 0.00013 0.00000 -0.01070 -0.01090 0.85351 D20 0.83694 -0.00054 0.00000 -0.00604 -0.00603 0.83092 D21 -1.80116 -0.00081 0.00000 -0.06311 -0.06322 -1.86438 D22 -1.19111 0.00159 0.00000 -0.00961 -0.00960 -1.20071 D23 2.45397 0.00132 0.00000 -0.06668 -0.06679 2.38718 D24 2.91116 0.00046 0.00000 -0.00263 -0.00259 2.90856 D25 0.27305 0.00019 0.00000 -0.05970 -0.05978 0.21326 D26 2.34666 -0.00308 0.00000 0.04364 0.04344 2.39010 D27 -1.85677 -0.00211 0.00000 0.03491 0.03483 -1.82194 D28 -1.29990 -0.00262 0.00000 0.10155 0.10144 -1.19847 D29 0.77985 -0.00165 0.00000 0.09281 0.09282 0.87268 D30 0.83694 -0.00054 0.00000 -0.00604 -0.00603 0.83092 D31 -1.80116 -0.00081 0.00000 -0.06311 -0.06322 -1.86438 D32 -1.11840 0.00126 0.00000 -0.00746 -0.00746 -1.12586 D33 2.96310 0.00091 0.00000 -0.01564 -0.01591 2.94718 D34 0.96891 0.00132 0.00000 -0.01749 -0.01754 0.95137 D35 3.06609 0.00048 0.00000 -0.00252 -0.00245 3.06365 D36 0.86441 0.00013 0.00000 -0.01070 -0.01090 0.85351 D37 -1.12978 0.00053 0.00000 -0.01255 -0.01253 -1.14231 D38 1.02320 0.00080 0.00000 -0.00890 -0.00883 1.01437 D39 -1.17849 0.00045 0.00000 -0.01708 -0.01728 -1.19577 D40 3.11051 0.00085 0.00000 -0.01893 -0.01891 3.09160 D41 0.23945 -0.00256 0.00000 0.01084 0.01081 0.25026 D42 2.87607 -0.00210 0.00000 0.06875 0.06880 2.94487 Item Value Threshold Converged? Maximum Force 0.004592 0.000450 NO RMS Force 0.001397 0.000300 NO Maximum Displacement 0.110499 0.001800 NO RMS Displacement 0.025300 0.001200 NO Predicted change in Energy= 1.959957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183999 -1.091631 0.297550 2 6 0 0.336570 0.211081 0.988733 3 6 0 0.750880 0.115736 2.404409 4 6 0 1.276556 -1.318457 2.735290 5 6 0 0.083496 -2.179224 2.551560 6 6 0 -0.663089 -1.942747 1.297936 7 1 0 -0.335345 -0.988208 -0.646184 8 1 0 -0.213309 1.067654 0.645334 9 1 0 -0.418936 -2.588831 3.408177 10 1 0 -0.985161 -2.841526 0.780378 11 1 0 -1.585719 -1.378142 1.536464 12 1 0 1.104793 -1.643188 0.120486 13 1 0 -0.129784 0.317075 3.045358 14 1 0 1.513063 0.827580 2.707322 15 1 0 2.106379 -1.510469 2.058567 16 1 0 1.650641 -1.360182 3.749867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482589 0.000000 3 C 2.493581 1.478135 0.000000 4 C 2.680989 2.504699 1.562923 0.000000 5 C 2.504699 2.867060 2.394556 1.482589 0.000000 6 C 1.562923 2.394556 2.731473 2.493581 1.478135 7 H 1.082150 2.136052 3.421213 3.760539 3.437952 8 H 2.222908 1.074247 2.220394 3.504445 3.776772 9 H 3.504445 3.776772 3.112989 2.222908 1.074247 10 H 2.159210 3.332986 3.794300 3.355113 2.172040 11 H 2.179197 2.553593 2.905976 3.103766 2.111499 12 H 1.087855 2.186854 2.904371 2.640483 2.690818 13 H 3.103766 2.111499 1.107665 2.179197 2.553593 14 H 3.355113 2.172040 1.086002 2.159210 3.332986 15 H 2.640483 2.690818 2.145117 1.087855 2.186854 16 H 3.760539 3.437952 2.190471 1.082150 2.136052 6 7 8 9 10 6 C 0.000000 7 H 2.190471 0.000000 8 H 3.112989 2.430942 0.000000 9 H 2.220394 4.359681 4.587533 0.000000 10 H 1.086002 2.427371 3.986938 2.699961 0.000000 11 H 1.107665 2.545474 2.942709 2.516040 1.753234 12 H 2.145117 1.758061 3.059660 3.744983 2.497875 13 H 2.905976 3.920906 2.516040 2.942709 3.979770 14 H 3.794300 4.237889 2.699961 3.986938 4.839067 15 H 2.904371 3.681093 3.744983 3.059660 3.600430 16 H 3.421213 4.838158 4.359681 2.430942 4.237889 11 12 13 14 15 11 H 0.000000 12 H 3.051901 0.000000 13 H 2.696344 3.731178 0.000000 14 H 3.979770 3.600430 1.753234 0.000000 15 H 3.731178 2.185623 3.051901 2.497875 0.000000 16 H 3.920906 3.681093 2.545474 2.427371 1.758061 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041347 1.339857 0.493857 2 6 0 -1.191424 0.797193 -0.125708 3 6 0 -1.191424 -0.667640 -0.323563 4 6 0 -0.041347 -1.339857 0.493857 5 6 0 1.191424 -0.797193 -0.125708 6 6 0 1.191424 0.667640 -0.323563 7 1 0 0.094673 2.417226 0.407362 8 1 0 -1.797440 1.424982 -0.752312 9 1 0 1.797440 -1.424982 -0.752312 10 1 0 2.120579 1.165027 -0.061496 11 1 0 1.021480 0.879856 -1.397343 12 1 0 0.202714 1.073845 1.536270 13 1 0 -1.021480 -0.879856 -1.397343 14 1 0 -2.120579 -1.165027 -0.061496 15 1 0 -0.202714 -1.073845 1.536270 16 1 0 -0.094673 -2.417226 0.407362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8190806 4.5757080 2.8474741 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 239.4765289083 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.504286699 A.U. after 11 cycles Convg = 0.2112D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003710317 0.006403167 -0.006098669 2 6 0.001383479 -0.004222289 0.003502181 3 6 -0.004525015 0.007450465 -0.003453503 4 6 0.001880941 -0.008778037 0.003371779 5 6 0.000687850 0.003342498 -0.004512381 6 6 -0.003943465 -0.003853504 0.007583631 7 1 0.000081126 -0.000080548 0.000108422 8 1 -0.002335307 -0.002490314 0.001837595 9 1 -0.000730067 0.003792322 -0.000342593 10 1 0.003109776 0.000425086 -0.002034859 11 1 -0.002174411 -0.001935568 -0.000303716 12 1 -0.000273692 -0.000957296 0.000343662 13 1 0.000476339 0.002656819 0.001131876 14 1 0.002420402 -0.002774012 -0.000662242 15 1 0.000224774 0.000978074 -0.000319804 16 1 0.000006954 0.000043136 -0.000151380 ------------------------------------------------------------------- Cartesian Forces: Max 0.008778037 RMS 0.003231387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004442231 RMS 0.001452807 Search for a saddle point. Step number 41 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 39 40 41 Eigenvalues --- 0.04751 0.00964 0.01211 0.02026 0.03431 Eigenvalues --- 0.03628 0.04540 -0.00498 0.04883 0.05785 Eigenvalues --- 0.05899 0.06005 0.06245 0.06795 0.07928 Eigenvalues --- 0.08362 0.08587 0.09399 0.09624 0.09851 Eigenvalues --- 0.10600 0.11366 0.14172 0.14340 0.17893 Eigenvalues --- 0.19211 0.21782 0.30370 0.34436 0.34436 Eigenvalues --- 0.34437 0.34441 0.34441 0.34442 0.34468 Eigenvalues --- 0.34531 0.34597 0.37545 0.38565 0.40175 Eigenvalues --- 0.42401 0.524231000.000001000.000001000.00000 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 0.01069 0.00000 0.00000 -0.00469 0.00000 R6 R7 R8 R9 R10 1 0.55009 0.00000 0.00000 -0.01069 0.00000 R11 R12 R13 R14 R15 1 0.00000 0.00469 0.00000 0.00000 0.00000 R16 A1 A2 A3 A4 1 -0.55009 -0.00317 0.02445 -0.11279 -0.00576 A5 A6 A7 A8 A9 1 -0.01772 -0.01669 -0.09077 0.01069 -0.02763 A10 A11 A12 A13 A14 1 0.00306 0.01709 0.09705 -0.12359 -0.02546 A15 A16 A17 A18 A19 1 0.04919 -0.02445 0.00317 0.11279 0.00576 A20 A21 A22 A23 A24 1 0.01772 0.01669 0.02763 -0.01069 -0.09705 A25 A26 A27 A28 A29 1 0.12359 -0.04919 0.02546 0.09077 -0.01709 A30 D1 D2 D3 D4 1 -0.00306 -0.04328 0.05272 -0.18157 -0.08558 D5 D6 D7 D8 D9 1 0.09831 0.14182 0.02815 0.00188 0.04540 D10 D11 D12 D13 D14 1 -0.06827 0.01727 -0.08618 0.05977 -0.02104 D15 D16 D17 D18 D19 1 -0.12449 0.02146 0.10229 -0.00115 0.14480 D20 D21 D22 D23 D24 1 0.05657 -0.03942 0.18157 0.08558 0.04328 D25 D26 D27 D28 D29 1 -0.05272 -0.02815 -0.14182 0.06827 -0.04540 D30 D31 D32 D33 D34 1 -0.05657 0.03942 -0.01727 -0.10229 0.02104 D35 D36 D37 D38 D39 1 -0.05977 -0.14480 -0.02146 0.08618 0.00115 D40 D41 D42 1 0.12449 -0.09831 -0.00188 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 0.8077 Tangent TS vect // Eig F Eigenval 1 R1 0.03909 0.01069 0.00000 0.04751 2 R2 0.00424 0.00000 0.00000 0.00964 3 R3 0.00311 0.00000 -0.00262 0.01211 4 R4 -0.09311 -0.00469 0.00000 0.02026 5 R5 0.00000 0.00000 0.00479 0.03431 6 R6 0.58547 0.55009 0.00000 0.03628 7 R7 -0.00424 0.00000 0.00000 0.04540 8 R8 -0.00311 0.00000 -0.00793 -0.00498 9 R9 -0.03909 -0.01069 -0.00019 0.04883 10 R10 -0.00311 0.00000 -0.00067 0.05785 11 R11 -0.00424 0.00000 0.00035 0.05899 12 R12 0.09311 0.00469 0.00000 0.06005 13 R13 0.00000 0.00000 -0.00013 0.06245 14 R14 0.00311 0.00000 0.00000 0.06795 15 R15 0.00424 0.00000 -0.00043 0.07928 16 R16 -0.58547 -0.55009 0.00000 0.08362 17 A1 -0.09252 -0.00317 0.00060 0.08587 18 A2 -0.01495 0.02445 0.00000 0.09399 19 A3 -0.04374 -0.11279 0.00000 0.09624 20 A4 -0.00066 -0.00576 -0.00060 0.09851 21 A5 0.00074 -0.01772 0.00000 0.10600 22 A6 -0.01266 -0.01669 0.00016 0.11366 23 A7 -0.06744 -0.09077 0.00000 0.14172 24 A8 0.03195 0.01069 -0.00142 0.14340 25 A9 0.06137 -0.02763 0.00483 0.17893 26 A10 -0.07023 0.00306 0.00000 0.19211 27 A11 -0.01352 0.01709 -0.00027 0.21782 28 A12 0.05481 0.09705 0.00229 0.30370 29 A13 -0.11140 -0.12359 0.00000 0.34436 30 A14 0.03130 -0.02546 0.00000 0.34436 31 A15 -0.08836 0.04919 -0.00032 0.34437 32 A16 0.01495 -0.02445 0.00000 0.34441 33 A17 0.09252 0.00317 0.00000 0.34441 34 A18 0.04374 0.11279 0.00116 0.34442 35 A19 0.00066 0.00576 -0.00009 0.34468 36 A20 -0.00074 0.01772 0.00100 0.34531 37 A21 0.01266 0.01669 0.00000 0.34597 38 A22 -0.06137 0.02763 0.00000 0.37545 39 A23 -0.03195 -0.01069 -0.00147 0.38565 40 A24 -0.05481 -0.09705 0.00000 0.40175 41 A25 0.11140 0.12359 -0.00061 0.42401 42 A26 0.08836 -0.04919 -0.00747 0.52423 43 A27 -0.03130 0.02546 0.000001000.00000 44 A28 0.06744 0.09077 0.000001000.00000 45 A29 0.01352 -0.01709 0.000001000.00000 46 A30 0.07023 -0.00306 0.000001000.00000 47 D1 0.11730 -0.04328 0.000001000.00000 48 D2 0.14941 0.05272 0.000001000.00000 49 D3 -0.03496 -0.18157 0.000001000.00000 50 D4 -0.00285 -0.08558 0.000001000.00000 51 D5 0.05956 0.09831 0.000001000.00000 52 D6 0.16575 0.14182 0.000001000.00000 53 D7 0.03388 0.02815 0.000001000.00000 54 D8 0.03111 0.00188 0.000001000.00000 55 D9 0.13729 0.04540 0.000001000.00000 56 D10 0.00543 -0.06827 0.000001000.00000 57 D11 0.05025 0.01727 0.000001000.00000 58 D12 0.02553 -0.08618 0.000001000.00000 59 D13 0.04879 0.05977 0.000001000.00000 60 D14 0.00628 -0.02104 0.000001000.00000 61 D15 -0.01844 -0.12449 0.000001000.00000 62 D16 0.00482 0.02146 0.000001000.00000 63 D17 0.02811 0.10229 0.000001000.00000 64 D18 0.00339 -0.00115 0.000001000.00000 65 D19 0.02665 0.14480 0.000001000.00000 66 D20 0.00746 0.05657 0.000001000.00000 67 D21 -0.02466 -0.03942 0.000001000.00000 68 D22 0.03496 0.18157 0.000001000.00000 69 D23 0.00285 0.08558 0.000001000.00000 70 D24 -0.11730 0.04328 0.000001000.00000 71 D25 -0.14941 -0.05272 0.000001000.00000 72 D26 -0.03388 -0.02815 0.000001000.00000 73 D27 -0.16575 -0.14182 0.000001000.00000 74 D28 -0.00543 0.06827 0.000001000.00000 75 D29 -0.13729 -0.04540 0.000001000.00000 76 D30 -0.00746 -0.05657 0.000001000.00000 77 D31 0.02466 0.03942 0.000001000.00000 78 D32 -0.05025 -0.01727 0.000001000.00000 79 D33 -0.02811 -0.10229 0.000001000.00000 80 D34 -0.00628 0.02104 0.000001000.00000 81 D35 -0.04879 -0.05977 0.000001000.00000 82 D36 -0.02665 -0.14480 0.000001000.00000 83 D37 -0.00482 -0.02146 0.000001000.00000 84 D38 -0.02553 0.08618 0.000001000.00000 85 D39 -0.00339 0.00115 0.000001000.00000 86 D40 0.01844 0.12449 0.000001000.00000 87 D41 -0.05956 -0.09831 0.000001000.00000 88 D42 -0.03111 -0.00188 0.000001000.00000 RFO step: Lambda0=4.751479287D-02 Lambda= 4.57890851D-03. Inconsistency: ModMin= 2 Eigenvalue= 9.64355612D-03. Error termination via Lnk1e in C:\G03W\l103.exe at Sun Dec 12 13:47:19 2010. Job cpu time: 0 days 0 hours 10 minutes 23.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1