Entering Link 1 = C:\G03W\l1.exe PID= 976. 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.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------- # opt=(calcfc,qst2) freq hf/3-21g geom=connectivity --------------------------------------------------- 1/5=1,10=4,18=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; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=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 ------------------------- Modified Boat TS Opt+Freq ------------------------- 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 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0933 1.0869 1.0997 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.0932 1.0885 1.098 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.4189 1.5042 1.3335 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.0919 1.0919 1.0919 calculate D2E/DX2 analyti! ! R6 R(3,4) 2.4563 1.5481 3.3645 calculate D2E/DX2 analyti! ! R7 R(3,13) 1.0933 1.0997 1.0869 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.0932 1.098 1.0885 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.4189 1.5042 1.3335 calculate D2E/DX2 analyti! ! R10 R(4,15) 1.0932 1.098 1.0885 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.0933 1.0997 1.0869 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.4189 1.3335 1.5042 calculate D2E/DX2 analyti! ! R13 R(5,9) 1.0919 1.0919 1.0919 calculate D2E/DX2 analyti! ! R14 R(6,10) 1.0932 1.0885 1.098 calculate D2E/DX2 analyti! ! R15 R(6,11) 1.0933 1.0869 1.0997 calculate D2E/DX2 analyti! ! R16 R(1,6) 2.4563 3.3645 1.5481 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 120.8798 121.8755 112.9182 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 119.3267 121.6488 113.0315 calculate D2E/DX2 analyti! ! A3 A(7,1,12) 113.072 116.4751 106.6595 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 125.2381 125.2849 125.2858 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 117.3783 118.9868 115.7222 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 117.3794 115.7237 118.9876 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 80.6804 100.0 60.9758 calculate D2E/DX2 analyti! ! A8 A(2,3,13) 120.8775 112.9163 121.8754 calculate D2E/DX2 analyti! ! A9 A(2,3,14) 119.3292 113.0353 121.6489 calculate D2E/DX2 analyti! ! A10 A(4,3,13) 103.7859 111.4161 98.0464 calculate D2E/DX2 analyti! ! A11 A(4,3,14) 112.0766 112.9195 112.0215 calculate D2E/DX2 analyti! ! A12 A(13,3,14) 113.0712 106.6582 116.475 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 80.6796 100.0 60.9751 calculate D2E/DX2 analyti! ! A14 A(3,4,15) 112.0782 112.9186 112.0255 calculate D2E/DX2 analyti! ! A15 A(3,4,16) 103.7842 111.4176 98.0415 calculate D2E/DX2 analyti! ! A16 A(5,4,15) 119.3267 113.0315 121.6488 calculate D2E/DX2 analyti! ! A17 A(5,4,16) 120.8798 112.9182 121.8755 calculate D2E/DX2 analyti! ! A18 A(15,4,16) 113.072 106.6595 116.4751 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 125.2381 125.2858 125.2849 calculate D2E/DX2 analyti! ! A20 A(4,5,9) 117.3783 115.7222 118.9868 calculate D2E/DX2 analyti! ! A21 A(6,5,9) 117.3794 118.9876 115.7237 calculate D2E/DX2 analyti! ! A22 A(5,6,10) 119.3292 121.6489 113.0353 calculate D2E/DX2 analyti! ! A23 A(5,6,11) 120.8775 121.8754 112.9163 calculate D2E/DX2 analyti! ! A24 A(10,6,11) 113.0712 116.475 106.6582 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 80.6796 60.9751 100.0 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 103.7842 98.0415 111.4176 calculate D2E/DX2 analyti! ! A27 A(6,1,12) 112.0782 112.0255 112.9186 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 80.6804 60.9758 100.0 calculate D2E/DX2 analyti! ! A29 A(1,6,10) 112.0766 112.0215 112.9195 calculate D2E/DX2 analyti! ! A30 A(1,6,11) 103.7859 98.0464 111.4161 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -150.971 179.5779 -122.8977 calculate D2E/DX2 analyti! ! D2 D(7,1,2,8) 29.7948 0.3863 57.8833 calculate D2E/DX2 analyti! ! D3 D(12,1,2,3) -1.6893 -0.7202 -1.7029 calculate D2E/DX2 analyti! ! D4 D(12,1,2,8) 179.0765 -179.9118 179.0781 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -108.4735 -118.6057 -98.5903 calculate D2E/DX2 analyti! ! D6 D(1,2,3,13) 150.9685 122.8991 -179.5844 calculate D2E/DX2 analyti! ! D7 D(1,2,3,14) 1.6882 1.7046 0.7161 calculate D2E/DX2 analyti! ! D8 D(8,2,3,4) 70.7607 60.6094 80.6053 calculate D2E/DX2 analyti! ! D9 D(8,2,3,13) -29.7973 -57.8857 -0.3888 calculate D2E/DX2 analyti! ! D10 D(8,2,3,14) -179.0776 -179.0803 179.9117 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) -0.0006 0.0 -0.0006 calculate D2E/DX2 analyti! ! D12 D(2,3,4,15) 117.9718 120.3892 115.0138 calculate D2E/DX2 analyti! ! D13 D(2,3,4,16) -119.6878 -119.5985 -122.1093 calculate D2E/DX2 analyti! ! D14 D(13,3,4,5) 119.6843 119.5957 122.1051 calculate D2E/DX2 analyti! ! D15 D(13,3,4,15) -122.3433 -120.0151 -122.8804 calculate D2E/DX2 analyti! ! D16 D(13,3,4,16) -0.0029 -0.0028 -0.0035 calculate D2E/DX2 analyti! ! D17 D(14,3,4,5) -117.976 -120.3942 -115.017 calculate D2E/DX2 analyti! ! D18 D(14,3,4,15) -0.0036 -0.0049 -0.0025 calculate D2E/DX2 analyti! ! D19 D(14,3,4,16) 122.3369 120.0073 122.8744 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) 108.4736 118.6046 98.5909 calculate D2E/DX2 analyti! ! D21 D(3,4,5,9) -70.7606 -60.6144 -80.6008 calculate D2E/DX2 analyti! ! D22 D(15,4,5,6) -1.6893 -1.7029 -0.7202 calculate D2E/DX2 analyti! ! D23 D(15,4,5,9) 179.0765 179.0781 -179.9118 calculate D2E/DX2 analyti! ! D24 D(16,4,5,6) -150.971 -122.8977 179.5779 calculate D2E/DX2 analyti! ! D25 D(16,4,5,9) 29.7948 57.8833 0.3863 calculate D2E/DX2 analyti! ! D26 D(4,5,6,10) 1.6882 0.7161 1.7046 calculate D2E/DX2 analyti! ! D27 D(4,5,6,11) 150.9685 -179.5844 122.8991 calculate D2E/DX2 analyti! ! D28 D(9,5,6,10) -179.0776 179.9117 -179.0803 calculate D2E/DX2 analyti! ! D29 D(9,5,6,11) -29.7973 -0.3888 -57.8857 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) 108.4736 98.5909 118.6046 calculate D2E/DX2 analyti! ! D31 D(6,1,2,8) -70.7606 -80.6008 -60.6144 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) -0.0006 -0.0006 0.0 calculate D2E/DX2 analyti! ! D33 D(2,1,6,10) -117.976 -115.017 -120.3942 calculate D2E/DX2 analyti! ! D34 D(2,1,6,11) 119.6843 122.1051 119.5957 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) -119.6878 -122.1093 -119.5985 calculate D2E/DX2 analyti! ! D36 D(7,1,6,10) 122.3369 122.8744 120.0073 calculate D2E/DX2 analyti! ! D37 D(7,1,6,11) -0.0029 -0.0035 -0.0028 calculate D2E/DX2 analyti! ! D38 D(12,1,6,5) 117.9718 115.0138 120.3892 calculate D2E/DX2 analyti! ! D39 D(12,1,6,10) -0.0036 -0.0025 -0.0049 calculate D2E/DX2 analyti! ! D40 D(12,1,6,11) -122.3433 -122.8804 -120.0151 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) -108.4735 -98.5903 -118.6057 calculate D2E/DX2 analyti! ! D42 D(9,5,6,1) 70.7607 80.6053 60.6094 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- 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 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 8 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 148 with in-core refinement. Isotropic polarizability for W= 0.000000 83.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** 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 APT atomic charges: 1 1 C 0.107996 2 C -0.193779 3 C 0.107987 4 C 0.108005 5 C -0.193788 6 C 0.107986 7 H 0.007929 8 H 0.024640 9 H 0.024646 10 H -0.031344 11 H 0.007918 12 H -0.031348 13 H 0.007917 14 H -0.031344 15 H -0.031349 16 H 0.007927 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084577 2 C -0.169139 3 C 0.084560 4 C 0.084583 5 C -0.169141 6 C 0.084560 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 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 Exact polarizability: 100.928 0.787 99.980 0.000 0.000 50.207 Approx polarizability: 102.358 15.087 84.233 0.000 0.000 48.646 ***** 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 0.006568949 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 -- analytic derivatives used. LST/QST climbing along tangent vector Eigenvalues --- -0.13309 -0.09180 -0.06081 -0.04505 0.01130 Eigenvalues --- 0.01170 0.01232 0.02165 0.02362 0.02442 Eigenvalues --- 0.02533 0.02650 0.02851 0.02935 0.03029 Eigenvalues --- 0.05434 0.05866 0.05892 0.06073 0.06137 Eigenvalues --- 0.07019 0.07557 0.07597 0.11924 0.12664 Eigenvalues --- 0.12821 0.14005 0.23497 0.31832 0.33084 Eigenvalues --- 0.35007 0.35161 0.35214 0.35434 0.35652 Eigenvalues --- 0.35785 0.35888 0.35923 0.36675 0.39992 Eigenvalues --- 0.43605 0.806821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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. Tangent TS vect // Eig F Eigenval 1 R1 0.05452 0.05452 0.00000 -0.13309 2 R2 0.00408 0.00408 0.00000 -0.09180 3 R3 0.00300 0.00300 0.00000 -0.06081 4 R4 -0.05452 -0.05452 -0.01748 -0.04505 5 R5 0.00000 0.00000 0.00000 0.01130 6 R6 0.57851 0.57851 0.00000 0.01170 7 R7 -0.00408 -0.00408 0.00000 0.01232 8 R8 -0.00300 -0.00300 0.00000 0.02165 9 R9 -0.05452 -0.05452 -0.00773 0.02362 10 R10 -0.00300 -0.00300 0.00000 0.02442 11 R11 -0.00408 -0.00408 0.00000 0.02533 12 R12 0.05452 0.05452 0.00000 0.02650 13 R13 0.00000 0.00000 -0.01607 0.02851 14 R14 0.00300 0.00300 0.00000 0.02935 15 R15 0.00408 0.00408 0.00000 0.03029 16 R16 -0.57851 -0.57851 0.00000 0.05434 17 A1 -0.02570 -0.02570 -0.00001 0.05866 18 A2 -0.02438 -0.02438 0.00626 0.05892 19 A3 -0.02785 -0.02785 0.00572 0.06073 20 A4 0.00000 0.00000 0.00000 0.06137 21 A5 -0.00953 -0.00953 0.00000 0.07019 22 A6 0.00953 0.00953 0.00410 0.07557 23 A7 -0.11266 -0.11266 0.00000 0.07597 24 A8 0.02570 0.02570 0.00000 0.11924 25 A9 0.02437 0.02437 0.00000 0.12664 26 A10 -0.03994 -0.03994 -0.01426 0.12821 27 A11 0.00018 0.00018 0.00000 0.14005 28 A12 0.02786 0.02786 0.00000 0.23497 29 A13 -0.11266 -0.11266 0.00000 0.31832 30 A14 0.00020 0.00020 0.01133 0.33084 31 A15 -0.03996 -0.03996 0.00000 0.35007 32 A16 0.02438 0.02438 0.00000 0.35161 33 A17 0.02570 0.02570 0.00000 0.35214 34 A18 0.02785 0.02785 0.00104 0.35434 35 A19 0.00000 0.00000 0.00001 0.35652 36 A20 0.00953 0.00953 0.00000 0.35785 37 A21 -0.00953 -0.00953 -0.01559 0.35888 38 A22 -0.02437 -0.02437 0.00000 0.35923 39 A23 -0.02570 -0.02570 -0.00001 0.36675 40 A24 -0.02786 -0.02786 0.00000 0.39992 41 A25 0.11266 0.11266 -0.03452 0.43605 42 A26 0.03996 0.03996 0.16537 0.80682 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=0.000000000D+00 Lambda=-9.18048079D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.08153866 RMS(Int)= 0.00287851 Iteration 2 RMS(Cart)= 0.00287572 RMS(Int)= 0.00050609 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00050604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68128 -0.07441 0.00000 0.03620 0.03617 2.71745 R2 2.06600 -0.01451 0.00000 -0.00115 -0.00115 2.06485 R3 2.06592 -0.01328 0.00000 -0.00006 -0.00006 2.06586 R4 2.68129 -0.07441 0.00000 -0.03623 -0.03620 2.64510 R5 2.06334 -0.04346 0.00000 -0.00001 -0.00001 2.06333 R6 4.64169 0.10145 0.00000 -0.00001 -0.00001 4.64168 R7 2.06600 -0.01450 0.00000 0.00114 0.00114 2.06714 R8 2.06592 -0.01328 0.00000 0.00005 0.00005 2.06597 R9 2.68128 -0.07441 0.00000 0.03620 0.03617 2.71745 R10 2.06592 -0.01328 0.00000 -0.00006 -0.00006 2.06586 R11 2.06600 -0.01451 0.00000 -0.00115 -0.00115 2.06485 R12 2.68129 -0.07441 0.00000 -0.03623 -0.03620 2.64510 R13 2.06334 -0.04346 0.00000 -0.00001 -0.00001 2.06333 R14 2.06592 -0.01328 0.00000 0.00005 0.00005 2.06597 R15 2.06600 -0.01450 0.00000 0.00114 0.00114 2.06714 R16 4.64169 0.10145 0.00000 -0.00001 -0.00001 4.64168 A1 2.10975 -0.00614 0.00000 0.01763 0.01797 2.12772 A2 2.08264 -0.00969 0.00000 -0.04618 -0.04649 2.03615 A3 1.97348 0.01241 0.00000 0.00990 0.00938 1.98286 A4 2.18582 0.06046 0.00000 -0.00003 0.00016 2.18597 A5 2.04864 -0.03036 0.00000 0.08147 0.08138 2.13002 A6 2.04866 -0.03036 0.00000 -0.08145 -0.08154 1.96712 A7 1.40814 0.04606 0.00000 -0.07364 -0.07376 1.33438 A8 2.10971 -0.00614 0.00000 -0.01762 -0.01729 2.09242 A9 2.08269 -0.00969 0.00000 0.04617 0.04578 2.12846 A10 1.81141 0.01335 0.00000 0.02651 0.02582 1.83723 A11 1.95611 -0.05528 0.00000 0.01048 0.01169 1.96780 A12 1.97347 0.01242 0.00000 -0.00989 -0.01041 1.96306 A13 1.40812 0.04605 0.00000 0.07368 0.07331 1.48144 A14 1.95613 -0.05528 0.00000 -0.01054 -0.00929 1.94684 A15 1.81138 0.01335 0.00000 -0.02652 -0.02715 1.78422 A16 2.08264 -0.00969 0.00000 -0.04618 -0.04649 2.03615 A17 2.10975 -0.00614 0.00000 0.01763 0.01797 2.12772 A18 1.97348 0.01241 0.00000 0.00990 0.00938 1.98286 A19 2.18582 0.06046 0.00000 -0.00003 0.00016 2.18597 A20 2.04864 -0.03036 0.00000 0.08147 0.08138 2.13002 A21 2.04866 -0.03036 0.00000 -0.08145 -0.08154 1.96712 A22 2.08269 -0.00969 0.00000 0.04617 0.04578 2.12846 A23 2.10971 -0.00614 0.00000 -0.01762 -0.01729 2.09242 A24 1.97347 0.01242 0.00000 -0.00989 -0.01041 1.96306 A25 1.40812 0.04605 0.00000 0.07368 0.07331 1.48144 A26 1.81138 0.01335 0.00000 -0.02652 -0.02715 1.78422 A27 1.95613 -0.05528 0.00000 -0.01054 -0.00929 1.94684 A28 1.40814 0.04606 0.00000 -0.07364 -0.07376 1.33438 A29 1.95611 -0.05528 0.00000 0.01048 0.01169 1.96780 A30 1.81141 0.01335 0.00000 0.02651 0.02582 1.83723 D1 -2.63494 -0.02903 0.00000 0.02151 0.02162 -2.61333 D2 0.52002 -0.00475 0.00000 0.02211 0.02233 0.54235 D3 -0.02948 -0.03259 0.00000 -0.01526 -0.01465 -0.04414 D4 3.12547 -0.00831 0.00000 -0.01466 -0.01394 3.11154 D5 -1.89322 0.07154 0.00000 0.01095 0.01200 -1.88122 D6 2.63490 0.02903 0.00000 0.02159 0.02148 2.65637 D7 0.02946 0.03259 0.00000 -0.01521 -0.01577 0.01369 D8 1.23501 0.04726 0.00000 0.01148 0.01242 1.24743 D9 -0.52006 0.00475 0.00000 0.02211 0.02190 -0.49816 D10 -3.12549 0.00831 0.00000 -0.01468 -0.01535 -3.14084 D11 -0.00001 0.00000 0.00000 0.06040 0.06042 0.06041 D12 2.05900 0.00504 0.00000 0.03765 0.03787 2.09687 D13 -2.08895 -0.00171 0.00000 0.02701 0.02750 -2.06145 D14 2.08888 0.00171 0.00000 0.02702 0.02657 2.11545 D15 -2.13529 0.00675 0.00000 0.00427 0.00402 -2.13128 D16 -0.00005 0.00000 0.00000 -0.00637 -0.00635 -0.00640 D17 -2.05907 -0.00504 0.00000 0.03764 0.03746 -2.02161 D18 -0.00006 0.00000 0.00000 0.01489 0.01491 0.01484 D19 2.13518 -0.00675 0.00000 0.00426 0.00453 2.13972 D20 1.89322 -0.07154 0.00000 0.01085 0.00987 1.90309 D21 -1.23501 -0.04726 0.00000 0.01145 0.01058 -1.22442 D22 -0.02948 -0.03259 0.00000 -0.01526 -0.01465 -0.04414 D23 3.12547 -0.00831 0.00000 -0.01466 -0.01394 3.11154 D24 -2.63494 -0.02903 0.00000 0.02151 0.02162 -2.61333 D25 0.52002 -0.00475 0.00000 0.02211 0.02233 0.54235 D26 0.02946 0.03259 0.00000 -0.01521 -0.01577 0.01369 D27 2.63490 0.02903 0.00000 0.02159 0.02148 2.65637 D28 -3.12549 0.00831 0.00000 -0.01468 -0.01535 -3.14084 D29 -0.52006 0.00475 0.00000 0.02211 0.02190 -0.49816 D30 1.89322 -0.07154 0.00000 0.01085 0.00987 1.90309 D31 -1.23501 -0.04726 0.00000 0.01145 0.01058 -1.22442 D32 -0.00001 0.00000 0.00000 0.06040 0.06042 0.06041 D33 -2.05907 -0.00504 0.00000 0.03764 0.03746 -2.02161 D34 2.08888 0.00171 0.00000 0.02702 0.02657 2.11545 D35 -2.08895 -0.00171 0.00000 0.02701 0.02750 -2.06145 D36 2.13518 -0.00675 0.00000 0.00426 0.00453 2.13972 D37 -0.00005 0.00000 0.00000 -0.00637 -0.00635 -0.00640 D38 2.05900 0.00504 0.00000 0.03765 0.03787 2.09687 D39 -0.00006 0.00000 0.00000 0.01489 0.01491 0.01484 D40 -2.13529 0.00675 0.00000 0.00427 0.00402 -2.13128 D41 -1.89322 0.07154 0.00000 0.01095 0.01200 -1.88122 D42 1.23501 0.04726 0.00000 0.01148 0.01242 1.24743 Item Value Threshold Converged? Maximum Force 0.101445 0.000450 NO RMS Force 0.036821 0.000300 NO Maximum Displacement 0.311295 0.001800 NO RMS Displacement 0.081882 0.001200 NO Predicted change in Energy=-4.161027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075208 -0.487937 0.152799 2 6 0 0.099466 0.026953 1.484060 3 6 0 1.311184 0.471457 2.025712 4 6 0 0.908197 -1.655594 3.186109 5 6 0 -0.244132 -1.755228 2.331656 6 6 0 -0.385884 -2.654197 1.268175 7 1 0 -1.014770 -0.371669 -0.392760 8 1 0 -0.729245 0.096619 2.191566 9 1 0 -1.112360 -1.104124 2.451758 10 1 0 0.394150 -3.376577 1.013349 11 1 0 -1.382414 -2.991871 0.969034 12 1 0 0.807801 -0.491197 -0.491704 13 1 0 1.310425 1.232726 2.811238 14 1 0 2.239069 0.468404 1.447575 15 1 0 1.715591 -2.370328 3.006192 16 1 0 0.828382 -1.338885 4.228824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438012 0.000000 3 C 2.519985 1.399726 0.000000 4 C 3.395803 2.526258 2.456271 0.000000 5 C 2.526258 2.003159 2.733265 1.438012 0.000000 6 C 2.456271 2.733265 3.636429 2.519985 1.399726 7 H 1.092671 2.218755 3.459759 4.260818 3.151279 8 H 2.219468 1.091870 2.081193 2.596263 1.919452 9 H 2.596263 1.919452 2.921906 2.219468 1.091870 10 H 3.050424 3.448540 4.083283 2.819027 2.184974 11 H 2.940189 3.402134 4.512946 3.456582 2.163726 12 H 1.093206 2.161912 2.741803 3.859043 3.267369 13 H 3.456582 2.163726 1.093883 2.940189 3.402134 14 H 2.819027 2.184974 1.093262 3.050424 3.448540 15 H 3.859043 3.267369 3.033253 1.093206 2.161912 16 H 4.260818 3.151279 2.892082 1.092671 2.218755 6 7 8 9 10 6 C 0.000000 7 H 2.892082 0.000000 8 H 2.921906 2.641885 0.000000 9 H 2.081193 2.938928 1.286957 0.000000 10 H 1.093262 3.604396 3.835792 3.082635 0.000000 11 H 1.093883 2.975752 3.385259 2.415572 1.818281 12 H 3.033253 1.829164 3.147694 3.567445 3.280505 13 H 4.512946 4.271559 2.415572 3.385259 5.031664 14 H 4.083283 3.831452 3.082635 3.835792 4.286742 15 H 2.741803 4.796080 3.567445 3.147694 2.594257 16 H 3.459759 5.068703 2.938928 2.641885 3.831452 11 12 13 14 15 11 H 0.000000 12 H 3.631000 0.000000 13 H 5.337819 3.759517 0.000000 14 H 5.031664 2.594257 1.818281 0.000000 15 H 3.759517 4.073143 3.631000 3.280505 0.000000 16 H 4.271559 4.796080 2.975752 3.604396 1.829164 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 0.534859 1.611458 0.166219 2 6 0 -0.534859 0.846810 -0.415930 3 6 0 -1.739783 0.528263 0.221187 4 6 0 -0.534859 -1.611458 0.166219 5 6 0 0.534859 -0.846810 -0.415930 6 6 0 1.739783 -0.528263 0.221187 7 1 0 1.196503 2.234126 -0.440774 8 1 0 -0.471425 0.437977 -1.426381 9 1 0 0.471425 -0.437977 -1.426381 10 1 0 1.962378 -0.862038 1.238176 11 1 0 2.643826 -0.365050 -0.372654 12 1 0 0.366426 2.003336 1.172779 13 1 0 -2.643826 0.365050 -0.372654 14 1 0 -1.962378 0.862038 1.238176 15 1 0 -0.366426 -2.003336 1.172779 16 1 0 -1.196503 -2.234126 -0.440774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4196005 3.6818741 2.3143748 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 226.4936236481 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) = -231.417957046 A.U. after 12 cycles Convg = 0.6939D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014831378 0.033822721 0.035463752 2 6 0.036093582 0.129067293 -0.083878632 3 6 -0.018746309 0.001117688 -0.023837124 4 6 -0.038565420 -0.023741758 -0.023888516 5 6 -0.004814917 -0.142352812 0.068623838 6 6 0.008035303 0.003431780 0.029060947 7 1 0.005768273 -0.012058663 0.016797793 8 1 0.019284508 0.050676843 -0.040010526 9 1 0.005073450 -0.061022812 0.028131003 10 1 -0.003585929 0.015188003 0.002710801 11 1 0.010930220 0.018607572 -0.004751230 12 1 -0.008726488 -0.004823658 0.010318971 13 1 -0.003394386 -0.021808396 0.001075958 14 1 -0.012432297 -0.008384310 0.005101384 15 1 -0.007787013 0.011837718 -0.002265238 16 1 -0.001963956 0.010442791 -0.018653181 ------------------------------------------------------------------- Cartesian Forces: Max 0.142352812 RMS 0.037906705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093944857 RMS 0.033670385 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 --- -0.13308 -0.06980 -0.06072 -0.04384 0.01129 Eigenvalues --- 0.01176 0.01230 0.02162 0.02363 0.02439 Eigenvalues --- 0.02530 0.02650 0.02859 0.02954 0.03027 Eigenvalues --- 0.05430 0.05863 0.05996 0.06134 0.06174 Eigenvalues --- 0.07014 0.07551 0.07595 0.11924 0.12670 Eigenvalues --- 0.12822 0.13990 0.23495 0.31831 0.33079 Eigenvalues --- 0.35008 0.35161 0.35214 0.35434 0.35654 Eigenvalues --- 0.35785 0.35888 0.35923 0.36689 0.39957 Eigenvalues --- 0.43579 0.849651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.05874 0.00408 0.00300 -0.05046 0.00000 R6 R7 R8 R9 R10 1 0.57836 -0.00408 -0.00300 -0.05874 -0.00300 R11 R12 R13 R14 R15 1 -0.00408 0.05046 0.00000 0.00300 0.00408 R16 A1 A2 A3 A4 1 -0.57836 -0.03019 -0.02814 -0.02793 0.00201 A5 A6 A7 A8 A9 1 -0.01053 0.00854 -0.10628 0.02132 0.02062 A10 A11 A12 A13 A14 1 -0.04376 0.00181 0.02776 -0.11929 -0.00126 A15 A16 A17 A18 A19 1 -0.03594 0.02814 0.03019 0.02793 -0.00201 A20 A21 A22 A23 A24 1 0.01053 -0.00854 -0.02062 -0.02132 -0.02776 A25 A26 A27 A28 A29 1 0.11929 0.03594 0.00126 0.10628 -0.00181 A30 D1 D2 D3 D4 1 0.04376 0.17095 0.16931 -0.00276 -0.00440 D5 D6 D7 D8 D9 1 0.05447 0.16589 -0.00564 0.05585 0.16726 D10 D11 D12 D13 D14 1 -0.00426 0.00028 -0.01681 -0.00584 0.00887 D15 D16 D17 D18 D19 1 -0.00821 0.00276 0.01470 -0.00239 0.00859 D20 D21 D22 D23 D24 1 -0.05597 -0.05433 0.00276 0.00440 -0.17095 D25 D26 D27 D28 D29 1 -0.16931 0.00564 -0.16589 0.00426 -0.16726 D30 D31 D32 D33 D34 1 0.05597 0.05433 -0.00028 -0.01470 -0.00887 D35 D36 D37 D38 D39 1 0.00584 -0.00859 -0.00276 0.01681 0.00239 D40 D41 D42 1 0.00821 -0.05447 -0.05585 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05874 0.05874 0.00000 -0.13308 2 R2 0.00408 0.00408 0.01150 -0.06980 3 R3 0.00300 0.00300 0.00000 -0.06072 4 R4 -0.05046 -0.05046 -0.01432 -0.04384 5 R5 0.00000 0.00000 0.00000 0.01129 6 R6 0.57836 0.57836 0.00073 0.01176 7 R7 -0.00408 -0.00408 0.00000 0.01230 8 R8 -0.00300 -0.00300 0.00000 0.02162 9 R9 -0.05874 -0.05874 -0.00709 0.02363 10 R10 -0.00300 -0.00300 0.00000 0.02439 11 R11 -0.00408 -0.00408 0.00000 0.02530 12 R12 0.05046 0.05046 -0.00055 0.02650 13 R13 0.00000 0.00000 0.01521 0.02859 14 R14 0.00300 0.00300 -0.00185 0.02954 15 R15 0.00408 0.00408 0.00000 0.03027 16 R16 -0.57836 -0.57836 0.00000 0.05430 17 A1 -0.03019 -0.03019 0.00045 0.05863 18 A2 -0.02814 -0.02814 0.00351 0.05996 19 A3 -0.02793 -0.02793 0.00000 0.06134 20 A4 0.00201 0.00201 0.01191 0.06174 21 A5 -0.01053 -0.01053 0.00000 0.07014 22 A6 0.00854 0.00854 0.00347 0.07551 23 A7 -0.10628 -0.10628 0.00046 0.07595 24 A8 0.02132 0.02132 0.00000 0.11924 25 A9 0.02062 0.02062 0.00295 0.12670 26 A10 -0.04376 -0.04376 -0.01223 0.12822 27 A11 0.00181 0.00181 0.00000 0.13990 28 A12 0.02776 0.02776 0.00000 0.23495 29 A13 -0.11929 -0.11929 0.00000 0.31831 30 A14 -0.00126 -0.00126 0.01160 0.33079 31 A15 -0.03594 -0.03594 0.00030 0.35008 32 A16 0.02814 0.02814 0.00000 0.35161 33 A17 0.03019 0.03019 0.00000 0.35214 34 A18 0.02793 0.02793 0.00066 0.35434 35 A19 -0.00201 -0.00201 0.00070 0.35654 36 A20 0.01053 0.01053 0.00000 0.35785 37 A21 -0.00854 -0.00854 -0.01550 0.35888 38 A22 -0.02062 -0.02062 0.00000 0.35923 39 A23 -0.02132 -0.02132 0.00191 0.36689 40 A24 -0.02776 -0.02776 0.00000 0.39957 41 A25 0.11929 0.11929 -0.03591 0.43579 42 A26 0.03594 0.03594 0.14941 0.84965 43 A27 0.00126 0.00126 0.000001000.00000 44 A28 0.10628 0.10628 0.000001000.00000 45 A29 -0.00181 -0.00181 0.000001000.00000 46 A30 0.04376 0.04376 0.000001000.00000 47 D1 0.17095 0.17095 0.000001000.00000 48 D2 0.16931 0.16931 0.000001000.00000 49 D3 -0.00276 -0.00276 0.000001000.00000 50 D4 -0.00440 -0.00440 0.000001000.00000 51 D5 0.05447 0.05447 0.000001000.00000 52 D6 0.16589 0.16589 0.000001000.00000 53 D7 -0.00564 -0.00564 0.000001000.00000 54 D8 0.05585 0.05585 0.000001000.00000 55 D9 0.16726 0.16726 0.000001000.00000 56 D10 -0.00426 -0.00426 0.000001000.00000 57 D11 0.00028 0.00028 0.000001000.00000 58 D12 -0.01681 -0.01681 0.000001000.00000 59 D13 -0.00584 -0.00584 0.000001000.00000 60 D14 0.00887 0.00887 0.000001000.00000 61 D15 -0.00821 -0.00821 0.000001000.00000 62 D16 0.00276 0.00276 0.000001000.00000 63 D17 0.01470 0.01470 0.000001000.00000 64 D18 -0.00239 -0.00239 0.000001000.00000 65 D19 0.00859 0.00859 0.000001000.00000 66 D20 -0.05597 -0.05597 0.000001000.00000 67 D21 -0.05433 -0.05433 0.000001000.00000 68 D22 0.00276 0.00276 0.000001000.00000 69 D23 0.00440 0.00440 0.000001000.00000 70 D24 -0.17095 -0.17095 0.000001000.00000 71 D25 -0.16931 -0.16931 0.000001000.00000 72 D26 0.00564 0.00564 0.000001000.00000 73 D27 -0.16589 -0.16589 0.000001000.00000 74 D28 0.00426 0.00426 0.000001000.00000 75 D29 -0.16726 -0.16726 0.000001000.00000 76 D30 0.05597 0.05597 0.000001000.00000 77 D31 0.05433 0.05433 0.000001000.00000 78 D32 -0.00028 -0.00028 0.000001000.00000 79 D33 -0.01470 -0.01470 0.000001000.00000 80 D34 -0.00887 -0.00887 0.000001000.00000 81 D35 0.00584 0.00584 0.000001000.00000 82 D36 -0.00859 -0.00859 0.000001000.00000 83 D37 -0.00276 -0.00276 0.000001000.00000 84 D38 0.01681 0.01681 0.000001000.00000 85 D39 0.00239 0.00239 0.000001000.00000 86 D40 0.00821 0.00821 0.000001000.00000 87 D41 -0.05447 -0.05447 0.000001000.00000 88 D42 -0.05585 -0.05585 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-7.36566651D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.099 Iteration 1 RMS(Cart)= 0.07815424 RMS(Int)= 0.00268034 Iteration 2 RMS(Cart)= 0.00288600 RMS(Int)= 0.00060575 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00060572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71745 -0.06930 0.00000 -0.03781 -0.03740 2.68005 R2 2.06485 -0.01463 0.00000 -0.00054 -0.00054 2.06431 R3 2.06586 -0.01312 0.00000 -0.00200 -0.00200 2.06386 R4 2.64510 -0.07226 0.00000 0.02765 0.02724 2.67234 R5 2.06333 -0.03733 0.00000 -0.00450 -0.00450 2.05884 R6 4.64168 0.09394 0.00000 -0.01853 -0.01853 4.62315 R7 2.06714 -0.01440 0.00000 -0.00266 -0.00266 2.06448 R8 2.06597 -0.01323 0.00000 -0.00172 -0.00172 2.06424 R9 2.71745 -0.06930 0.00000 -0.03781 -0.03740 2.68005 R10 2.06586 -0.01312 0.00000 -0.00200 -0.00200 2.06386 R11 2.06485 -0.01463 0.00000 -0.00054 -0.00054 2.06431 R12 2.64510 -0.07226 0.00000 0.02765 0.02724 2.67234 R13 2.06333 -0.03733 0.00000 -0.00450 -0.00450 2.05884 R14 2.06597 -0.01323 0.00000 -0.00172 -0.00172 2.06424 R15 2.06714 -0.01440 0.00000 -0.00266 -0.00266 2.06448 R16 4.64168 0.09394 0.00000 -0.01853 -0.01853 4.62315 A1 2.12772 -0.00589 0.00000 -0.01315 -0.01331 2.11440 A2 2.03615 -0.01015 0.00000 0.03958 0.03895 2.07511 A3 1.98286 0.01159 0.00000 -0.00588 -0.00594 1.97692 A4 2.18597 0.05300 0.00000 -0.01900 -0.01911 2.16687 A5 2.13002 -0.02303 0.00000 -0.06157 -0.06159 2.06842 A6 1.96712 -0.03023 0.00000 0.08031 0.08021 2.04733 A7 1.33438 0.03618 0.00000 0.08351 0.08309 1.41747 A8 2.09242 -0.00550 0.00000 0.01651 0.01676 2.10918 A9 2.12846 -0.00736 0.00000 -0.04519 -0.04528 2.08318 A10 1.83723 0.01295 0.00000 -0.01578 -0.01698 1.82025 A11 1.96780 -0.04865 0.00000 -0.03210 -0.03057 1.93723 A12 1.96306 0.01180 0.00000 0.01152 0.01080 1.97386 A13 1.48144 0.04659 0.00000 -0.05475 -0.05390 1.42754 A14 1.94684 -0.05031 0.00000 -0.01332 -0.01293 1.93391 A15 1.78422 0.00880 0.00000 0.02923 0.02892 1.81314 A16 2.03615 -0.01015 0.00000 0.03958 0.03895 2.07511 A17 2.12772 -0.00589 0.00000 -0.01315 -0.01331 2.11440 A18 1.98286 0.01159 0.00000 -0.00588 -0.00594 1.97692 A19 2.18597 0.05300 0.00000 -0.01900 -0.01911 2.16687 A20 2.13002 -0.02303 0.00000 -0.06157 -0.06159 2.06842 A21 1.96712 -0.03023 0.00000 0.08031 0.08021 2.04733 A22 2.12846 -0.00736 0.00000 -0.04519 -0.04528 2.08318 A23 2.09242 -0.00550 0.00000 0.01651 0.01676 2.10918 A24 1.96306 0.01180 0.00000 0.01152 0.01080 1.97386 A25 1.48144 0.04659 0.00000 -0.05475 -0.05390 1.42754 A26 1.78422 0.00880 0.00000 0.02923 0.02892 1.81314 A27 1.94684 -0.05031 0.00000 -0.01332 -0.01293 1.93391 A28 1.33438 0.03618 0.00000 0.08351 0.08309 1.41747 A29 1.96780 -0.04865 0.00000 -0.03210 -0.03057 1.93723 A30 1.83723 0.01295 0.00000 -0.01578 -0.01698 1.82025 D1 -2.61333 -0.02672 0.00000 -0.04459 -0.04403 -2.65735 D2 0.54235 -0.00181 0.00000 -0.02049 -0.02081 0.52153 D3 -0.04414 -0.03160 0.00000 -0.00627 -0.00563 -0.04977 D4 3.11154 -0.00669 0.00000 0.01783 0.01758 3.12912 D5 -1.88122 0.06454 0.00000 0.02500 0.02581 -1.85542 D6 2.65637 0.02912 0.00000 0.00052 0.00060 2.65697 D7 0.01369 0.02837 0.00000 0.03734 0.03697 0.05066 D8 1.24743 0.04163 0.00000 0.00193 0.00186 1.24930 D9 -0.49816 0.00621 0.00000 -0.02255 -0.02334 -0.52150 D10 -3.14084 0.00546 0.00000 0.01427 0.01302 -3.12782 D11 0.06041 0.00408 0.00000 -0.05489 -0.05613 0.00429 D12 2.09687 0.00668 0.00000 -0.03520 -0.03538 2.06148 D13 -2.06145 0.00058 0.00000 -0.03133 -0.03173 -2.09318 D14 2.11545 0.00325 0.00000 -0.02044 -0.02135 2.09411 D15 -2.13128 0.00584 0.00000 -0.00076 -0.00060 -2.13188 D16 -0.00640 -0.00026 0.00000 0.00311 0.00305 -0.00335 D17 -2.02161 -0.00243 0.00000 -0.03603 -0.03651 -2.05812 D18 0.01484 0.00016 0.00000 -0.01634 -0.01577 -0.00092 D19 2.13972 -0.00594 0.00000 -0.01247 -0.01211 2.12760 D20 1.90309 -0.06565 0.00000 -0.04482 -0.04546 1.85763 D21 -1.22442 -0.04074 0.00000 -0.02073 -0.02224 -1.24667 D22 -0.04414 -0.03160 0.00000 -0.00627 -0.00563 -0.04977 D23 3.11154 -0.00669 0.00000 0.01783 0.01758 3.12912 D24 -2.61333 -0.02672 0.00000 -0.04459 -0.04403 -2.65735 D25 0.54235 -0.00181 0.00000 -0.02049 -0.02081 0.52153 D26 0.01369 0.02837 0.00000 0.03734 0.03697 0.05066 D27 2.65637 0.02912 0.00000 0.00052 0.00060 2.65697 D28 -3.14084 0.00546 0.00000 0.01427 0.01302 -3.12782 D29 -0.49816 0.00621 0.00000 -0.02255 -0.02334 -0.52150 D30 1.90309 -0.06565 0.00000 -0.04482 -0.04546 1.85763 D31 -1.22442 -0.04074 0.00000 -0.02073 -0.02224 -1.24667 D32 0.06041 0.00408 0.00000 -0.05489 -0.05613 0.00429 D33 -2.02161 -0.00243 0.00000 -0.03603 -0.03651 -2.05812 D34 2.11545 0.00325 0.00000 -0.02044 -0.02135 2.09411 D35 -2.06145 0.00058 0.00000 -0.03133 -0.03173 -2.09318 D36 2.13972 -0.00594 0.00000 -0.01247 -0.01211 2.12760 D37 -0.00640 -0.00026 0.00000 0.00311 0.00305 -0.00335 D38 2.09687 0.00668 0.00000 -0.03520 -0.03538 2.06148 D39 0.01484 0.00016 0.00000 -0.01634 -0.01577 -0.00092 D40 -2.13128 0.00584 0.00000 -0.00076 -0.00060 -2.13188 D41 -1.88122 0.06454 0.00000 0.02500 0.02581 -1.85542 D42 1.24743 0.04163 0.00000 0.00193 0.00186 1.24930 Item Value Threshold Converged? Maximum Force 0.093945 0.000450 NO RMS Force 0.033670 0.000300 NO Maximum Displacement 0.331428 0.001800 NO RMS Displacement 0.077781 0.001200 NO Predicted change in Energy=-1.751493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060558 -0.467607 0.102427 2 6 0 0.046845 0.021994 1.429117 3 6 0 1.261993 0.421966 2.031803 4 6 0 0.936672 -1.694241 3.215448 5 6 0 -0.224958 -1.736062 2.402912 6 6 0 -0.380606 -2.586054 1.283501 7 1 0 -0.981771 -0.345896 -0.471905 8 1 0 -0.852933 0.065323 2.041907 9 1 0 -1.041420 -1.050424 2.627142 10 1 0 0.411867 -3.295872 1.035758 11 1 0 -1.371236 -2.922966 0.969419 12 1 0 0.835288 -0.502697 -0.521285 13 1 0 1.273473 1.174769 2.823422 14 1 0 2.182584 0.404165 1.444074 15 1 0 1.754098 -2.386858 3.003587 16 1 0 0.880912 -1.400986 4.266256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418221 0.000000 3 C 2.502593 1.414141 0.000000 4 C 3.491418 2.632154 2.446464 0.000000 5 C 2.632154 2.028032 2.646853 1.418221 0.000000 6 C 2.446464 2.646853 3.508030 2.502593 1.414141 7 H 1.092385 2.192551 3.448572 4.369787 3.281753 8 H 2.161818 1.089491 2.144810 2.770551 1.941562 9 H 2.770551 1.941562 2.797869 2.161818 1.089491 10 H 3.015522 3.360983 3.941718 2.755302 2.169715 11 H 2.915191 3.300767 4.387610 3.446861 2.185771 12 H 1.092148 2.168181 2.748697 3.923421 3.346078 13 H 3.446861 2.185771 1.092476 2.915191 3.300767 14 H 2.755302 2.169715 1.092351 3.015522 3.360983 15 H 3.923421 3.346078 3.012644 1.092148 2.168181 16 H 4.369787 3.281753 2.908807 1.092385 2.192551 6 7 8 9 10 6 C 0.000000 7 H 2.908807 0.000000 8 H 2.797869 2.550481 0.000000 9 H 2.144810 3.178681 1.273938 0.000000 10 H 1.092351 3.594111 3.729569 3.112328 0.000000 11 H 1.092476 2.978320 3.216945 2.522546 1.822886 12 H 3.012644 1.824481 3.121328 3.706026 3.225755 13 H 4.387610 4.272907 2.522546 3.216945 4.891292 14 H 3.941718 3.774482 3.112328 3.729569 4.122189 15 H 2.748697 4.871299 3.706026 3.121328 2.549557 16 H 3.448572 5.199325 3.178681 2.550481 3.774482 11 12 13 14 15 11 H 0.000000 12 H 3.598423 0.000000 13 H 5.217590 3.767355 0.000000 14 H 4.891292 2.549557 1.822886 0.000000 15 H 3.767355 4.101097 3.598423 3.225755 0.000000 16 H 4.272907 4.871299 2.978320 3.594111 1.824481 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 0.498313 1.673076 0.196330 2 6 0 -0.498313 0.883126 -0.431415 3 6 0 -1.691960 0.462429 0.199470 4 6 0 -0.498313 -1.673076 0.196330 5 6 0 0.498313 -0.883126 -0.431415 6 6 0 1.691960 -0.462429 0.199470 7 1 0 1.144924 2.333966 -0.385413 8 1 0 -0.327650 0.546237 -1.453359 9 1 0 0.327650 -0.546237 -1.453359 10 1 0 1.903171 -0.791235 1.219523 11 1 0 2.595046 -0.267482 -0.383570 12 1 0 0.328503 2.024064 1.216507 13 1 0 -2.595046 0.267482 -0.383570 14 1 0 -1.903171 0.791235 1.219523 15 1 0 -0.328503 -2.024064 1.216507 16 1 0 -1.144924 -2.333966 -0.385413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3097672 3.7730205 2.3305320 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 226.5865151615 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) (A) (B) (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) (B) (A) (A) (B) (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) 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) = -231.434865521 A.U. after 12 cycles Convg = 0.6961D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008656774 0.026023170 0.030039044 2 6 0.040927790 0.122708484 -0.084304455 3 6 -0.027805189 0.000645376 -0.026365021 4 6 -0.032695563 -0.015812767 -0.018315182 5 6 0.001269508 -0.140631660 0.063724579 6 6 0.006341066 0.008471446 0.036833203 7 1 0.005170375 -0.013319756 0.015432613 8 1 0.021000498 0.050547127 -0.038383250 9 1 0.004735838 -0.061478559 0.025831484 10 1 -0.004857080 0.013632793 0.001458572 11 1 0.009945942 0.018462972 -0.002990928 12 1 -0.007764521 -0.004292894 0.011216173 13 1 -0.004922144 -0.020596815 0.000540791 14 1 -0.011160949 -0.006829183 0.006353517 15 1 -0.008327401 0.011127890 -0.003368046 16 1 -0.000514944 0.011342376 -0.017703095 ------------------------------------------------------------------- Cartesian Forces: Max 0.140631660 RMS 0.036934236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089267351 RMS 0.033006144 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 Eigenvalues --- -0.20555 -0.06079 -0.05253 -0.04148 0.01173 Eigenvalues --- 0.01232 0.02082 0.02164 0.02339 0.02442 Eigenvalues --- 0.02650 0.02764 0.02787 0.02946 0.03029 Eigenvalues --- 0.05717 0.05855 0.05866 0.06079 0.06137 Eigenvalues --- 0.07138 0.07559 0.07596 0.12231 0.12662 Eigenvalues --- 0.12908 0.14002 0.28834 0.31832 0.33081 Eigenvalues --- 0.35008 0.35162 0.35214 0.35434 0.35654 Eigenvalues --- 0.35785 0.35885 0.35936 0.36692 0.39991 Eigenvalues --- 0.43647 0.805221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23343 -0.00260 -0.00434 -0.23299 0.00000 R6 R7 R8 R9 R10 1 0.54534 0.00260 0.00434 -0.23343 0.00434 R11 R12 R13 R14 R15 1 0.00260 0.23299 0.00000 -0.00434 -0.00260 R16 A1 A2 A3 A4 1 -0.54534 -0.03124 -0.03776 0.01008 0.00013 A5 A6 A7 A8 A9 1 -0.00350 0.00337 -0.11562 0.03134 0.03750 A10 A11 A12 A13 A14 1 0.01707 -0.01041 -0.01001 -0.11645 -0.01080 A15 A16 A17 A18 A19 1 0.01769 0.03776 0.03124 -0.01008 -0.00013 A20 A21 A22 A23 A24 1 0.00350 -0.00337 -0.03750 -0.03134 0.01001 A25 A26 A27 A28 A29 1 0.11645 -0.01769 0.01080 0.11562 0.01041 A30 D1 D2 D3 D4 1 -0.01707 0.10752 0.10736 -0.01407 -0.01423 D5 D6 D7 D8 D9 1 0.05905 0.10714 -0.01433 0.05908 0.10717 D10 D11 D12 D13 D14 1 -0.01430 0.00014 -0.00101 -0.00810 0.00823 D15 D16 D17 D18 D19 1 0.00707 -0.00001 0.00104 -0.00012 -0.00720 D20 D21 D22 D23 D24 1 -0.05896 -0.05880 0.01407 0.01423 -0.10752 D25 D26 D27 D28 D29 1 -0.10736 0.01433 -0.10714 0.01430 -0.10717 D30 D31 D32 D33 D34 1 0.05896 0.05880 -0.00014 -0.00104 -0.00823 D35 D36 D37 D38 D39 1 0.00810 0.00720 0.00001 0.00101 0.00012 D40 D41 D42 1 -0.00707 -0.05905 -0.05908 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05469 0.23343 0.00000 -0.20555 2 R2 0.00408 -0.00260 0.00000 -0.06079 3 R3 0.00300 -0.00434 0.04492 -0.05253 4 R4 -0.05409 -0.23299 -0.03942 -0.04148 5 R5 0.00000 0.00000 0.00059 0.01173 6 R6 0.57780 0.54534 0.00000 0.01232 7 R7 -0.00408 0.00260 0.00000 0.02082 8 R8 -0.00300 0.00434 0.00000 0.02164 9 R9 -0.05469 -0.23343 -0.01779 0.02339 10 R10 -0.00300 0.00434 0.00000 0.02442 11 R11 -0.00408 0.00260 0.00055 0.02650 12 R12 0.05409 0.23299 0.00000 0.02764 13 R13 0.00000 0.00000 -0.02974 0.02787 14 R14 0.00300 -0.00434 0.00384 0.02946 15 R15 0.00408 -0.00260 0.00000 0.03029 16 R16 -0.57780 -0.54534 0.00000 0.05717 17 A1 -0.02701 -0.03124 0.01931 0.05855 18 A2 -0.02347 -0.03776 -0.00196 0.05866 19 A3 -0.02747 0.01008 0.01461 0.06079 20 A4 0.00019 0.00013 0.00000 0.06137 21 A5 -0.00961 -0.00350 0.00000 0.07138 22 A6 0.00943 0.00337 0.00798 0.07559 23 A7 -0.11172 -0.11562 0.00077 0.07596 24 A8 0.02679 0.03134 0.00000 0.12231 25 A9 0.02322 0.03750 0.00283 0.12662 26 A10 -0.03952 0.01707 -0.02661 0.12908 27 A11 -0.00097 -0.01041 0.00000 0.14002 28 A12 0.02771 -0.01001 0.00000 0.28834 29 A13 -0.11265 -0.11645 0.00000 0.31832 30 A14 -0.00126 -0.01080 0.02298 0.33081 31 A15 -0.03873 0.01769 0.00043 0.35008 32 A16 0.02347 0.03776 0.00000 0.35162 33 A17 0.02701 0.03124 0.00000 0.35214 34 A18 0.02747 -0.01008 0.00151 0.35434 35 A19 -0.00019 -0.00013 0.00083 0.35654 36 A20 0.00961 0.00350 0.00000 0.35785 37 A21 -0.00943 -0.00337 -0.03065 0.35885 38 A22 -0.02322 -0.03750 0.00000 0.35936 39 A23 -0.02679 -0.03134 -0.00282 0.36692 40 A24 -0.02771 0.01001 0.00000 0.39991 41 A25 0.11265 0.11645 -0.06836 0.43647 42 A26 0.03873 -0.01769 0.28906 0.80522 43 A27 0.00126 0.01080 0.000001000.00000 44 A28 0.11172 0.11562 0.000001000.00000 45 A29 0.00097 0.01041 0.000001000.00000 46 A30 0.03952 -0.01707 0.000001000.00000 47 D1 0.16920 0.10752 0.000001000.00000 48 D2 0.16888 0.10736 0.000001000.00000 49 D3 -0.00363 -0.01407 0.000001000.00000 50 D4 -0.00395 -0.01423 0.000001000.00000 51 D5 0.05705 0.05905 0.000001000.00000 52 D6 0.16866 0.10714 0.000001000.00000 53 D7 -0.00385 -0.01433 0.000001000.00000 54 D8 0.05699 0.05908 0.000001000.00000 55 D9 0.16860 0.10717 0.000001000.00000 56 D10 -0.00391 -0.01430 0.000001000.00000 57 D11 0.00007 0.00014 0.000001000.00000 58 D12 -0.01469 -0.00101 0.000001000.00000 59 D13 -0.00589 -0.00810 0.000001000.00000 60 D14 0.00609 0.00823 0.000001000.00000 61 D15 -0.00866 0.00707 0.000001000.00000 62 D16 0.00013 -0.00001 0.000001000.00000 63 D17 0.01460 0.00104 0.000001000.00000 64 D18 -0.00015 -0.00012 0.000001000.00000 65 D19 0.00865 -0.00720 0.000001000.00000 66 D20 -0.05705 -0.05896 0.000001000.00000 67 D21 -0.05673 -0.05880 0.000001000.00000 68 D22 0.00363 0.01407 0.000001000.00000 69 D23 0.00395 0.01423 0.000001000.00000 70 D24 -0.16920 -0.10752 0.000001000.00000 71 D25 -0.16888 -0.10736 0.000001000.00000 72 D26 0.00385 0.01433 0.000001000.00000 73 D27 -0.16866 -0.10714 0.000001000.00000 74 D28 0.00391 0.01430 0.000001000.00000 75 D29 -0.16860 -0.10717 0.000001000.00000 76 D30 0.05705 0.05896 0.000001000.00000 77 D31 0.05673 0.05880 0.000001000.00000 78 D32 -0.00007 -0.00014 0.000001000.00000 79 D33 -0.01460 -0.00104 0.000001000.00000 80 D34 -0.00609 -0.00823 0.000001000.00000 81 D35 0.00589 0.00810 0.000001000.00000 82 D36 -0.00865 0.00720 0.000001000.00000 83 D37 -0.00013 0.00001 0.000001000.00000 84 D38 0.01469 0.00101 0.000001000.00000 85 D39 0.00015 0.00012 0.000001000.00000 86 D40 0.00866 -0.00707 0.000001000.00000 87 D41 -0.05705 -0.05905 0.000001000.00000 88 D42 -0.05699 -0.05908 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-1.47373288D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.05755218 RMS(Int)= 0.00184601 Iteration 2 RMS(Cart)= 0.00221600 RMS(Int)= 0.00068583 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00068582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68005 -0.06866 0.00000 -0.04838 -0.04788 2.63217 R2 2.06431 -0.01396 0.00000 -0.01109 -0.01109 2.05322 R3 2.06386 -0.01264 0.00000 -0.01071 -0.01071 2.05315 R4 2.67234 -0.06769 0.00000 -0.01713 -0.01762 2.65472 R5 2.05884 -0.03692 0.00000 -0.01060 -0.01060 2.04824 R6 4.62315 0.08927 0.00000 0.00807 0.00806 4.63121 R7 2.06448 -0.01385 0.00000 -0.01199 -0.01199 2.05249 R8 2.06424 -0.01271 0.00000 -0.01066 -0.01066 2.05359 R9 2.68005 -0.06866 0.00000 -0.04838 -0.04788 2.63217 R10 2.06386 -0.01264 0.00000 -0.01071 -0.01071 2.05315 R11 2.06431 -0.01396 0.00000 -0.01109 -0.01109 2.05322 R12 2.67234 -0.06769 0.00000 -0.01713 -0.01762 2.65472 R13 2.05884 -0.03692 0.00000 -0.01060 -0.01060 2.04824 R14 2.06424 -0.01271 0.00000 -0.01066 -0.01066 2.05359 R15 2.06448 -0.01385 0.00000 -0.01199 -0.01199 2.05249 R16 4.62315 0.08927 0.00000 0.00807 0.00806 4.63121 A1 2.11440 -0.00580 0.00000 -0.00568 -0.00649 2.10791 A2 2.07511 -0.00852 0.00000 0.01338 0.01321 2.08831 A3 1.97692 0.01143 0.00000 0.00790 0.00804 1.98496 A4 2.16687 0.05081 0.00000 -0.02896 -0.02971 2.13716 A5 2.06842 -0.02588 0.00000 -0.01966 -0.01984 2.04859 A6 2.04733 -0.02566 0.00000 0.04688 0.04645 2.09377 A7 1.41747 0.04077 0.00000 0.06592 0.06668 1.48416 A8 2.10918 -0.00582 0.00000 0.00836 0.00856 2.11774 A9 2.08318 -0.00808 0.00000 -0.02569 -0.02528 2.05790 A10 1.82025 0.01131 0.00000 -0.01249 -0.01398 1.80627 A11 1.93723 -0.04963 0.00000 -0.05140 -0.05091 1.88632 A12 1.97386 0.01145 0.00000 0.01563 0.01503 1.98890 A13 1.42754 0.04221 0.00000 0.00248 0.00472 1.43226 A14 1.93391 -0.04987 0.00000 -0.04371 -0.04448 1.88943 A15 1.81314 0.01078 0.00000 0.00945 0.00887 1.82200 A16 2.07511 -0.00852 0.00000 0.01338 0.01321 2.08831 A17 2.11440 -0.00580 0.00000 -0.00568 -0.00649 2.10791 A18 1.97692 0.01143 0.00000 0.00790 0.00804 1.98496 A19 2.16687 0.05081 0.00000 -0.02896 -0.02971 2.13716 A20 2.06842 -0.02588 0.00000 -0.01966 -0.01984 2.04859 A21 2.04733 -0.02566 0.00000 0.04688 0.04645 2.09377 A22 2.08318 -0.00808 0.00000 -0.02569 -0.02528 2.05790 A23 2.10918 -0.00582 0.00000 0.00836 0.00856 2.11774 A24 1.97386 0.01145 0.00000 0.01563 0.01503 1.98890 A25 1.42754 0.04221 0.00000 0.00248 0.00472 1.43226 A26 1.81314 0.01078 0.00000 0.00945 0.00887 1.82200 A27 1.93391 -0.04987 0.00000 -0.04371 -0.04448 1.88943 A28 1.41747 0.04077 0.00000 0.06592 0.06668 1.48416 A29 1.93723 -0.04963 0.00000 -0.05140 -0.05091 1.88632 A30 1.82025 0.01131 0.00000 -0.01249 -0.01398 1.80627 D1 -2.65735 -0.02790 0.00000 -0.07101 -0.07002 -2.72737 D2 0.52153 -0.00351 0.00000 -0.01479 -0.01523 0.50631 D3 -0.04977 -0.03065 0.00000 -0.03557 -0.03522 -0.08499 D4 3.12912 -0.00626 0.00000 0.02065 0.01957 -3.13449 D5 -1.85542 0.06531 0.00000 0.07425 0.07394 -1.78147 D6 2.65697 0.02835 0.00000 0.05101 0.05081 2.70778 D7 0.05066 0.03017 0.00000 0.05014 0.05015 0.10081 D8 1.24930 0.04116 0.00000 0.01737 0.01642 1.26572 D9 -0.52150 0.00420 0.00000 -0.00587 -0.00671 -0.52821 D10 -3.12782 0.00602 0.00000 -0.00673 -0.00737 -3.13518 D11 0.00429 0.00036 0.00000 -0.02668 -0.02786 -0.02358 D12 2.06148 0.00428 0.00000 -0.01313 -0.01362 2.04786 D13 -2.09318 -0.00194 0.00000 -0.02111 -0.02199 -2.11517 D14 2.09411 0.00235 0.00000 -0.00412 -0.00471 2.08940 D15 -2.13188 0.00627 0.00000 0.00943 0.00953 -2.12234 D16 -0.00335 0.00005 0.00000 0.00145 0.00117 -0.00219 D17 -2.05812 -0.00385 0.00000 -0.02084 -0.02088 -2.07901 D18 -0.00092 0.00007 0.00000 -0.00729 -0.00664 -0.00757 D19 2.12760 -0.00616 0.00000 -0.01527 -0.01501 2.11259 D20 1.85763 -0.06544 0.00000 -0.08366 -0.08325 1.77438 D21 -1.24667 -0.04105 0.00000 -0.02744 -0.02845 -1.27512 D22 -0.04977 -0.03065 0.00000 -0.03557 -0.03522 -0.08499 D23 3.12912 -0.00626 0.00000 0.02065 0.01957 -3.13449 D24 -2.65735 -0.02790 0.00000 -0.07101 -0.07002 -2.72737 D25 0.52153 -0.00351 0.00000 -0.01479 -0.01523 0.50631 D26 0.05066 0.03017 0.00000 0.05014 0.05015 0.10081 D27 2.65697 0.02835 0.00000 0.05101 0.05081 2.70778 D28 -3.12782 0.00602 0.00000 -0.00673 -0.00737 -3.13518 D29 -0.52150 0.00420 0.00000 -0.00587 -0.00671 -0.52821 D30 1.85763 -0.06544 0.00000 -0.08366 -0.08325 1.77438 D31 -1.24667 -0.04105 0.00000 -0.02744 -0.02845 -1.27512 D32 0.00429 0.00036 0.00000 -0.02668 -0.02786 -0.02358 D33 -2.05812 -0.00385 0.00000 -0.02084 -0.02088 -2.07901 D34 2.09411 0.00235 0.00000 -0.00412 -0.00471 2.08940 D35 -2.09318 -0.00194 0.00000 -0.02111 -0.02199 -2.11517 D36 2.12760 -0.00616 0.00000 -0.01527 -0.01501 2.11259 D37 -0.00335 0.00005 0.00000 0.00145 0.00117 -0.00219 D38 2.06148 0.00428 0.00000 -0.01313 -0.01362 2.04786 D39 -0.00092 0.00007 0.00000 -0.00729 -0.00664 -0.00757 D40 -2.13188 0.00627 0.00000 0.00943 0.00953 -2.12234 D41 -1.85542 0.06531 0.00000 0.07425 0.07394 -1.78147 D42 1.24930 0.04116 0.00000 0.01737 0.01642 1.26572 Item Value Threshold Converged? Maximum Force 0.089267 0.000450 NO RMS Force 0.033006 0.000300 NO Maximum Displacement 0.243796 0.001800 NO RMS Displacement 0.057595 0.001200 NO Predicted change in Energy=-5.453065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044059 -0.446395 0.096323 2 6 0 0.012155 0.067824 1.389593 3 6 0 1.224764 0.397274 2.017727 4 6 0 0.934932 -1.721723 3.214354 5 6 0 -0.239456 -1.761000 2.466425 6 6 0 -0.371406 -2.549457 1.311247 7 1 0 -0.942160 -0.339719 -0.505805 8 1 0 -0.917977 0.128273 1.942764 9 1 0 -1.037619 -1.087361 2.756153 10 1 0 0.446515 -3.217611 1.055278 11 1 0 -1.343769 -2.891288 0.968688 12 1 0 0.867444 -0.529808 -0.489039 13 1 0 1.266268 1.134485 2.814271 14 1 0 2.136495 0.330763 1.430134 15 1 0 1.761348 -2.376486 2.952123 16 1 0 0.916775 -1.439220 4.263347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392885 0.000000 3 C 2.452240 1.404817 0.000000 4 C 3.508134 2.717306 2.450728 0.000000 5 C 2.717306 2.137165 2.646397 1.392885 0.000000 6 C 2.450728 2.646397 3.424923 2.452240 1.404817 7 H 1.086519 2.160866 3.406895 4.390102 3.368677 8 H 2.122102 1.083880 2.160860 2.910790 2.074600 9 H 2.910790 2.074600 2.804958 2.122102 1.083880 10 H 2.973196 3.330843 3.820912 2.671674 2.140935 11 H 2.903063 3.282078 4.302614 3.406373 2.177217 12 H 1.086482 2.148939 2.696485 3.891058 3.387599 13 H 3.406373 2.177217 1.086133 2.903063 3.282078 14 H 2.671674 2.140935 1.086712 2.973196 3.330843 15 H 3.891058 3.387599 2.975695 1.086482 2.148939 16 H 4.390102 3.368677 2.917256 1.086519 2.160866 6 7 8 9 10 6 C 0.000000 7 H 2.917256 0.000000 8 H 2.804958 2.493009 0.000000 9 H 2.160860 3.347903 1.467543 0.000000 10 H 1.086712 3.556355 3.720807 3.103803 0.000000 11 H 1.086133 2.974210 3.201230 2.557912 1.821840 12 H 2.975695 1.819637 3.087792 3.804129 3.128319 13 H 4.302614 4.251275 2.557912 3.201230 4.765164 14 H 3.820912 3.698043 3.103803 3.720807 3.948102 15 H 2.696485 4.838868 3.804129 3.087792 2.456481 16 H 3.406895 5.235395 3.347903 2.493009 3.698043 11 12 13 14 15 11 H 0.000000 12 H 3.548383 0.000000 13 H 5.140557 3.720321 0.000000 14 H 4.765164 2.456481 1.821840 0.000000 15 H 3.720321 4.006355 3.548383 3.128319 0.000000 16 H 4.251275 4.838868 2.974210 3.556355 1.819637 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 -0.489232 1.684459 -0.213204 2 6 0 0.489232 0.950011 0.452619 3 6 0 1.644799 0.476614 -0.190865 4 6 0 0.489232 -1.684459 -0.213204 5 6 0 -0.489232 -0.950011 0.452619 6 6 0 -1.644799 -0.476614 -0.190865 7 1 0 -1.151813 2.350674 0.332387 8 1 0 0.290954 0.673622 1.481741 9 1 0 -0.290954 -0.673622 1.481741 10 1 0 -1.813684 -0.779376 -1.220795 11 1 0 -2.555948 -0.271037 0.363420 12 1 0 -0.331728 1.975519 -1.248056 13 1 0 2.555948 0.271037 0.363420 14 1 0 1.813684 0.779376 -1.220795 15 1 0 0.331728 -1.975519 -1.248056 16 1 0 1.151813 -2.350674 0.332387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4316322 3.6723713 2.3420634 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 226.9529555577 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) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (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) = -231.486563027 A.U. after 12 cycles Convg = 0.7115D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001612619 0.013094745 0.017411271 2 6 0.036822450 0.088298805 -0.060984917 3 6 -0.023967981 0.000654304 -0.017368391 4 6 -0.019156445 -0.005643058 -0.008855041 5 6 0.004157853 -0.105705065 0.040998575 6 6 0.001722207 0.008794521 0.028217790 7 1 0.002336479 -0.012903223 0.011679394 8 1 0.014818127 0.032286304 -0.022517729 9 1 0.002226121 -0.039525797 0.014205147 10 1 -0.004262492 0.009234780 -0.000250695 11 1 0.006430356 0.015785808 -0.003209177 12 1 -0.005572296 -0.003064808 0.008220742 13 1 -0.004610507 -0.016558784 0.002321626 14 1 -0.007107258 -0.004405513 0.005795790 15 1 -0.006103690 0.008024148 -0.002526294 16 1 0.000654458 0.011632832 -0.013138091 ------------------------------------------------------------------- Cartesian Forces: Max 0.105705065 RMS 0.026469541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056500649 RMS 0.022295249 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 1 2 3 4 Eigenvalues --- -0.20549 -0.06061 -0.05326 0.01120 0.01232 Eigenvalues --- 0.02052 0.02081 0.02162 0.02440 0.02490 Eigenvalues --- 0.02650 0.02760 0.02826 0.03027 0.03721 Eigenvalues --- 0.05712 0.05861 0.06021 0.06135 0.06341 Eigenvalues --- 0.07132 0.07587 0.07635 0.12187 0.12636 Eigenvalues --- 0.13684 0.13979 0.28817 0.31830 0.33088 Eigenvalues --- 0.35010 0.35162 0.35213 0.35440 0.35665 Eigenvalues --- 0.35785 0.35870 0.35936 0.36804 0.39974 Eigenvalues --- 0.44312 0.793561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23222 -0.00260 -0.00434 -0.23430 0.00002 R6 R7 R8 R9 R10 1 0.54558 0.00260 0.00433 -0.23222 0.00434 R11 R12 R13 R14 R15 1 0.00260 0.23430 -0.00002 -0.00433 -0.00260 R16 A1 A2 A3 A4 1 -0.54558 -0.03075 -0.03335 0.01006 -0.00042 A5 A6 A7 A8 A9 1 -0.00339 0.00377 -0.11572 0.03207 0.03654 A10 A11 A12 A13 A14 1 0.01855 -0.01370 -0.00935 -0.11197 -0.01195 A15 A16 A17 A18 A19 1 0.01670 0.03335 0.03075 -0.01006 0.00042 A20 A21 A22 A23 A24 1 0.00339 -0.00377 -0.03654 -0.03207 0.00935 A25 A26 A27 A28 A29 1 0.11197 -0.01670 0.01195 0.11572 0.01370 A30 D1 D2 D3 D4 1 -0.01855 0.10687 0.10717 -0.01384 -0.01353 D5 D6 D7 D8 D9 1 0.06135 0.10801 -0.01245 0.06066 0.10732 D10 D11 D12 D13 D14 1 -0.01314 -0.00035 0.00096 -0.00770 0.00710 D15 D16 D17 D18 D19 1 0.00841 -0.00025 -0.00048 0.00084 -0.00783 D20 D21 D22 D23 D24 1 -0.06099 -0.06129 0.01384 0.01353 -0.10687 D25 D26 D27 D28 D29 1 -0.10717 0.01245 -0.10801 0.01314 -0.10732 D30 D31 D32 D33 D34 1 0.06099 0.06129 0.00035 0.00048 -0.00710 D35 D36 D37 D38 D39 1 0.00770 0.00783 0.00025 -0.00096 -0.00084 D40 D41 D42 1 -0.00841 -0.06135 -0.06066 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05278 0.23222 0.00000 -0.20549 2 R2 0.00408 -0.00260 0.00000 -0.06061 3 R3 0.00300 -0.00434 0.02713 -0.05326 4 R4 -0.05555 -0.23430 -0.00627 0.01120 5 R5 0.00000 0.00002 0.00000 0.01232 6 R6 0.57615 0.54558 0.01040 0.02052 7 R7 -0.00408 0.00260 0.00000 0.02081 8 R8 -0.00300 0.00433 0.00000 0.02162 9 R9 -0.05278 -0.23222 0.00000 0.02440 10 R10 -0.00300 0.00434 0.00434 0.02490 11 R11 -0.00408 0.00260 0.00036 0.02650 12 R12 0.05555 0.23430 0.00000 0.02760 13 R13 0.00000 -0.00002 -0.01729 0.02826 14 R14 0.00300 -0.00433 0.00000 0.03027 15 R15 0.00408 -0.00260 -0.03601 0.03721 16 R16 -0.57615 -0.54558 0.00000 0.05712 17 A1 -0.02677 -0.03075 -0.00421 0.05861 18 A2 -0.01936 -0.03335 -0.00202 0.06021 19 A3 -0.02626 0.01006 0.00000 0.06135 20 A4 -0.00079 -0.00042 -0.02968 0.06341 21 A5 -0.00927 -0.00339 0.00000 0.07132 22 A6 0.01002 0.00377 -0.00375 0.07587 23 A7 -0.11421 -0.11572 -0.01173 0.07635 24 A8 0.03015 0.03207 0.00000 0.12187 25 A9 0.02255 0.03654 0.00298 0.12636 26 A10 -0.03629 0.01855 -0.02593 0.13684 27 A11 -0.00381 -0.01370 0.00000 0.13979 28 A12 0.02673 -0.00935 0.00000 0.28817 29 A13 -0.10981 -0.11197 0.00000 0.31830 30 A14 -0.00264 -0.01195 0.02012 0.33088 31 A15 -0.03897 0.01670 0.00047 0.35010 32 A16 0.01936 0.03335 0.00000 0.35162 33 A17 0.02677 0.03075 0.00000 0.35213 34 A18 0.02626 -0.01006 -0.00033 0.35440 35 A19 0.00079 0.00042 -0.00288 0.35665 36 A20 0.00927 0.00339 0.00000 0.35785 37 A21 -0.01002 -0.00377 -0.02152 0.35870 38 A22 -0.02255 -0.03654 0.00000 0.35936 39 A23 -0.03015 -0.03207 -0.00101 0.36804 40 A24 -0.02673 0.00935 0.00000 0.39974 41 A25 0.10981 0.11197 -0.04405 0.44312 42 A26 0.03897 -0.01670 0.19155 0.79356 43 A27 0.00264 0.01195 0.000001000.00000 44 A28 0.11421 0.11572 0.000001000.00000 45 A29 0.00381 0.01370 0.000001000.00000 46 A30 0.03629 -0.01855 0.000001000.00000 47 D1 0.16913 0.10687 0.000001000.00000 48 D2 0.16922 0.10717 0.000001000.00000 49 D3 -0.00348 -0.01384 0.000001000.00000 50 D4 -0.00339 -0.01353 0.000001000.00000 51 D5 0.06057 0.06135 0.000001000.00000 52 D6 0.17067 0.10801 0.000001000.00000 53 D7 -0.00232 -0.01245 0.000001000.00000 54 D8 0.05948 0.06066 0.000001000.00000 55 D9 0.16958 0.10732 0.000001000.00000 56 D10 -0.00341 -0.01314 0.000001000.00000 57 D11 0.00007 -0.00035 0.000001000.00000 58 D12 -0.01251 0.00096 0.000001000.00000 59 D13 -0.00439 -0.00770 0.000001000.00000 60 D14 0.00353 0.00710 0.000001000.00000 61 D15 -0.00905 0.00841 0.000001000.00000 62 D16 -0.00093 -0.00025 0.000001000.00000 63 D17 0.01348 -0.00048 0.000001000.00000 64 D18 0.00090 0.00084 0.000001000.00000 65 D19 0.00902 -0.00783 0.000001000.00000 66 D20 -0.05977 -0.06099 0.000001000.00000 67 D21 -0.05985 -0.06129 0.000001000.00000 68 D22 0.00348 0.01384 0.000001000.00000 69 D23 0.00339 0.01353 0.000001000.00000 70 D24 -0.16913 -0.10687 0.000001000.00000 71 D25 -0.16922 -0.10717 0.000001000.00000 72 D26 0.00232 0.01245 0.000001000.00000 73 D27 -0.17067 -0.10801 0.000001000.00000 74 D28 0.00341 0.01314 0.000001000.00000 75 D29 -0.16958 -0.10732 0.000001000.00000 76 D30 0.05977 0.06099 0.000001000.00000 77 D31 0.05985 0.06129 0.000001000.00000 78 D32 -0.00007 0.00035 0.000001000.00000 79 D33 -0.01348 0.00048 0.000001000.00000 80 D34 -0.00353 -0.00710 0.000001000.00000 81 D35 0.00439 0.00770 0.000001000.00000 82 D36 -0.00902 0.00783 0.000001000.00000 83 D37 0.00093 0.00025 0.000001000.00000 84 D38 0.01251 -0.00096 0.000001000.00000 85 D39 -0.00090 -0.00084 0.000001000.00000 86 D40 0.00905 -0.00841 0.000001000.00000 87 D41 -0.06057 -0.06135 0.000001000.00000 88 D42 -0.05948 -0.06066 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-9.07196039D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.05130873 RMS(Int)= 0.00218324 Iteration 2 RMS(Cart)= 0.00237568 RMS(Int)= 0.00081108 Iteration 3 RMS(Cart)= 0.00000773 RMS(Int)= 0.00081106 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 -0.04146 0.00000 0.00174 0.00129 2.63346 R2 2.05322 -0.00967 0.00000 -0.00824 -0.00824 2.04499 R3 2.05315 -0.00887 0.00000 -0.00790 -0.00790 2.04526 R4 2.65472 -0.04446 0.00000 -0.02466 -0.02421 2.63051 R5 2.04824 -0.02241 0.00000 -0.00028 -0.00028 2.04796 R6 4.63121 0.05650 0.00000 -0.03299 -0.03298 4.59822 R7 2.05249 -0.00971 0.00000 -0.00756 -0.00756 2.04494 R8 2.05359 -0.00883 0.00000 -0.00775 -0.00775 2.04584 R9 2.63217 -0.04146 0.00000 0.00174 0.00129 2.63346 R10 2.05315 -0.00887 0.00000 -0.00790 -0.00790 2.04526 R11 2.05322 -0.00967 0.00000 -0.00824 -0.00824 2.04499 R12 2.65472 -0.04446 0.00000 -0.02466 -0.02421 2.63051 R13 2.04824 -0.02241 0.00000 -0.00028 -0.00028 2.04796 R14 2.05359 -0.00883 0.00000 -0.00775 -0.00775 2.04584 R15 2.05249 -0.00971 0.00000 -0.00756 -0.00756 2.04494 R16 4.63121 0.05650 0.00000 -0.03299 -0.03298 4.59822 A1 2.10791 -0.00340 0.00000 0.00821 0.00863 2.11654 A2 2.08831 -0.00557 0.00000 -0.01913 -0.01900 2.06931 A3 1.98496 0.00840 0.00000 0.01462 0.01397 1.99893 A4 2.13716 0.03210 0.00000 -0.04845 -0.04965 2.08751 A5 2.04859 -0.01627 0.00000 0.04379 0.04290 2.09149 A6 2.09377 -0.01734 0.00000 -0.00135 -0.00180 2.09198 A7 1.48416 0.02884 0.00000 0.01411 0.01701 1.50117 A8 2.11774 -0.00450 0.00000 -0.00225 -0.00305 2.11469 A9 2.05790 -0.00398 0.00000 0.00822 0.00818 2.06609 A10 1.80627 0.00588 0.00000 -0.00291 -0.00399 1.80228 A11 1.88632 -0.03532 0.00000 -0.03882 -0.03979 1.84653 A12 1.98890 0.00785 0.00000 0.00773 0.00775 1.99665 A13 1.43226 0.02957 0.00000 0.05671 0.05826 1.49052 A14 1.88943 -0.03500 0.00000 -0.04353 -0.04331 1.84612 A15 1.82200 0.00506 0.00000 -0.02225 -0.02400 1.79801 A16 2.08831 -0.00557 0.00000 -0.01913 -0.01900 2.06931 A17 2.10791 -0.00340 0.00000 0.00821 0.00863 2.11654 A18 1.98496 0.00840 0.00000 0.01462 0.01397 1.99893 A19 2.13716 0.03210 0.00000 -0.04845 -0.04965 2.08751 A20 2.04859 -0.01627 0.00000 0.04379 0.04290 2.09149 A21 2.09377 -0.01734 0.00000 -0.00135 -0.00180 2.09198 A22 2.05790 -0.00398 0.00000 0.00822 0.00818 2.06609 A23 2.11774 -0.00450 0.00000 -0.00225 -0.00305 2.11469 A24 1.98890 0.00785 0.00000 0.00773 0.00775 1.99665 A25 1.43226 0.02957 0.00000 0.05671 0.05826 1.49052 A26 1.82200 0.00506 0.00000 -0.02225 -0.02400 1.79801 A27 1.88943 -0.03500 0.00000 -0.04353 -0.04331 1.84612 A28 1.48416 0.02884 0.00000 0.01411 0.01701 1.50117 A29 1.88632 -0.03532 0.00000 -0.03882 -0.03979 1.84653 A30 1.80627 0.00588 0.00000 -0.00291 -0.00399 1.80228 D1 -2.72737 -0.02331 0.00000 -0.06697 -0.06651 -2.79388 D2 0.50631 -0.00340 0.00000 0.00806 0.00888 0.51519 D3 -0.08499 -0.02230 0.00000 -0.05457 -0.05455 -0.13954 D4 -3.13449 -0.00239 0.00000 0.02046 0.02084 -3.11365 D5 -1.78147 0.04770 0.00000 0.08321 0.08240 -1.69907 D6 2.70778 0.02359 0.00000 0.07820 0.07696 2.78474 D7 0.10081 0.02255 0.00000 0.04729 0.04693 0.14774 D8 1.26572 0.02743 0.00000 0.00851 0.00928 1.27500 D9 -0.52821 0.00332 0.00000 0.00350 0.00384 -0.52438 D10 -3.13518 0.00229 0.00000 -0.02742 -0.02620 3.12180 D11 -0.02358 0.00037 0.00000 0.01634 0.01710 -0.00648 D12 2.04786 0.00261 0.00000 0.01225 0.01223 2.06009 D13 -2.11517 -0.00244 0.00000 -0.00468 -0.00413 -2.11930 D14 2.08940 0.00256 0.00000 0.01711 0.01768 2.10708 D15 -2.12234 0.00480 0.00000 0.01302 0.01281 -2.10953 D16 -0.00219 -0.00024 0.00000 -0.00391 -0.00355 -0.00574 D17 -2.07901 -0.00216 0.00000 0.00596 0.00630 -2.07271 D18 -0.00757 0.00009 0.00000 0.00188 0.00143 -0.00614 D19 2.11259 -0.00496 0.00000 -0.01506 -0.01493 2.09766 D20 1.77438 -0.04638 0.00000 -0.07379 -0.07312 1.70126 D21 -1.27512 -0.02647 0.00000 0.00124 0.00227 -1.27285 D22 -0.08499 -0.02230 0.00000 -0.05457 -0.05455 -0.13954 D23 -3.13449 -0.00239 0.00000 0.02046 0.02084 -3.11365 D24 -2.72737 -0.02331 0.00000 -0.06697 -0.06651 -2.79388 D25 0.50631 -0.00340 0.00000 0.00806 0.00888 0.51519 D26 0.10081 0.02255 0.00000 0.04729 0.04693 0.14774 D27 2.70778 0.02359 0.00000 0.07820 0.07696 2.78474 D28 -3.13518 0.00229 0.00000 -0.02742 -0.02620 3.12180 D29 -0.52821 0.00332 0.00000 0.00350 0.00384 -0.52438 D30 1.77438 -0.04638 0.00000 -0.07379 -0.07312 1.70126 D31 -1.27512 -0.02647 0.00000 0.00124 0.00227 -1.27285 D32 -0.02358 0.00037 0.00000 0.01634 0.01710 -0.00648 D33 -2.07901 -0.00216 0.00000 0.00596 0.00630 -2.07271 D34 2.08940 0.00256 0.00000 0.01711 0.01768 2.10708 D35 -2.11517 -0.00244 0.00000 -0.00468 -0.00413 -2.11930 D36 2.11259 -0.00496 0.00000 -0.01506 -0.01493 2.09766 D37 -0.00219 -0.00024 0.00000 -0.00391 -0.00355 -0.00574 D38 2.04786 0.00261 0.00000 0.01225 0.01223 2.06009 D39 -0.00757 0.00009 0.00000 0.00188 0.00143 -0.00614 D40 -2.12234 0.00480 0.00000 0.01302 0.01281 -2.10953 D41 -1.78147 0.04770 0.00000 0.08321 0.08240 -1.69907 D42 1.26572 0.02743 0.00000 0.00851 0.00928 1.27500 Item Value Threshold Converged? Maximum Force 0.056501 0.000450 NO RMS Force 0.022295 0.000300 NO Maximum Displacement 0.181461 0.001800 NO RMS Displacement 0.051895 0.001200 NO Predicted change in Energy=-2.999986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037397 -0.452716 0.135579 2 6 0 -0.003329 0.128054 1.401901 3 6 0 1.223379 0.396375 2.002625 4 6 0 0.914452 -1.709532 3.181837 5 6 0 -0.290347 -1.793038 2.486488 6 6 0 -0.361049 -2.552369 1.321973 7 1 0 -0.918766 -0.387212 -0.488897 8 1 0 -0.917663 0.224298 1.975669 9 1 0 -1.117636 -1.149533 2.762120 10 1 0 0.486640 -3.172688 1.059922 11 1 0 -1.309820 -2.908349 0.942333 12 1 0 0.891713 -0.562419 -0.408572 13 1 0 1.308537 1.119172 2.803454 14 1 0 2.122853 0.274592 1.412574 15 1 0 1.735495 -2.343202 2.872429 16 1 0 0.943188 -1.412883 4.222147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393565 0.000000 3 C 2.407565 1.392005 0.000000 4 C 3.430057 2.717944 2.433274 0.000000 5 C 2.717944 2.224703 2.705369 1.393565 0.000000 6 C 2.433274 2.705369 3.415961 2.407565 1.392005 7 H 1.082161 2.163016 3.377939 4.310859 3.350249 8 H 2.149219 1.083734 2.148115 2.924241 2.173500 9 H 2.924241 2.173500 2.906375 2.149219 1.083734 10 H 2.920149 3.354388 3.764265 2.612733 2.131252 11 H 2.880980 3.337344 4.296803 3.376378 2.160477 12 H 1.082304 2.134401 2.615943 3.769274 3.360516 13 H 3.376378 2.160477 1.082135 2.880980 3.337344 14 H 2.612733 2.131252 1.082610 2.920149 3.354388 15 H 3.769274 3.360516 2.919607 1.082304 2.134401 16 H 4.310859 3.350249 2.877186 1.082161 2.163016 6 7 8 9 10 6 C 0.000000 7 H 2.877186 0.000000 8 H 2.906375 2.539297 0.000000 9 H 2.148115 3.345115 1.595590 0.000000 10 H 1.082610 3.483229 3.788162 3.092627 0.000000 11 H 1.082135 2.925316 3.321904 2.538109 1.819608 12 H 2.919607 1.820710 3.094733 3.799405 3.022262 13 H 4.296803 4.250841 2.538109 3.321904 4.704837 14 H 3.764265 3.647605 3.092627 3.788162 3.832140 15 H 2.615943 4.708450 3.799405 3.094733 2.352205 16 H 3.377939 5.168444 3.345115 2.539297 3.647605 11 12 13 14 15 11 H 0.000000 12 H 3.489281 0.000000 13 H 5.151747 3.649466 0.000000 14 H 4.704837 2.352205 1.819608 0.000000 15 H 3.649466 3.827287 3.489281 3.022262 0.000000 16 H 4.250841 4.708450 2.925316 3.483229 1.820710 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 -0.508752 1.637832 -0.214195 2 6 0 0.508752 0.989190 0.482923 3 6 0 1.625628 0.523958 -0.205427 4 6 0 0.508752 -1.637832 -0.214195 5 6 0 -0.508752 -0.989190 0.482923 6 6 0 -1.625628 -0.523958 -0.205427 7 1 0 -1.216556 2.279955 0.293510 8 1 0 0.359923 0.711991 1.519981 9 1 0 -0.359923 -0.711991 1.519981 10 1 0 -1.740890 -0.800391 -1.245784 11 1 0 -2.555827 -0.320736 0.308816 12 1 0 -0.347997 1.881735 -1.256332 13 1 0 2.555827 0.320736 0.308816 14 1 0 1.740890 0.800391 -1.245784 15 1 0 0.347997 -1.881735 -1.256332 16 1 0 1.216556 -2.279955 0.293510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4973659 3.6384234 2.3704491 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 227.3554634501 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) (A) (B) (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) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (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) = -231.514935218 A.U. after 12 cycles Convg = 0.2002D-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 -0.006593038 0.010243055 0.018014297 2 6 0.036316622 0.061037804 -0.054371340 3 6 -0.019315181 0.001824640 -0.004430268 4 6 -0.021228837 0.001574203 -0.004445401 5 6 0.015730311 -0.083144582 0.028987737 6 6 -0.005968522 0.008914536 0.016761282 7 1 0.000795478 -0.010559563 0.009372325 8 1 0.012062663 0.023590251 -0.019244120 9 1 0.004053127 -0.030435385 0.011384352 10 1 -0.003334875 0.006760997 -0.000378327 11 1 0.004236345 0.013177001 -0.004205953 12 1 -0.004680079 -0.002529329 0.005023723 13 1 -0.003262309 -0.013590720 0.003730909 14 1 -0.005157285 -0.003153977 0.004520005 15 1 -0.003859714 0.006156581 -0.000858815 16 1 0.000205294 0.010134488 -0.009860407 ------------------------------------------------------------------- Cartesian Forces: Max 0.083144582 RMS 0.020878413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038637340 RMS 0.017372682 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 --- -0.20536 -0.06017 0.00019 0.01230 0.01241 Eigenvalues --- 0.01528 0.02081 0.02140 0.02158 0.02438 Eigenvalues --- 0.02589 0.02648 0.02752 0.03023 0.03044 Eigenvalues --- 0.05704 0.05885 0.06019 0.06133 0.06430 Eigenvalues --- 0.07118 0.07583 0.07709 0.12042 0.12568 Eigenvalues --- 0.13939 0.15475 0.28778 0.31828 0.33020 Eigenvalues --- 0.35012 0.35162 0.35213 0.35443 0.35675 Eigenvalues --- 0.35785 0.35862 0.35935 0.36893 0.39958 Eigenvalues --- 0.44936 0.767101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23317 -0.00260 -0.00433 -0.23346 0.00001 R6 R7 R8 R9 R10 1 0.54581 0.00260 0.00433 -0.23317 0.00433 R11 R12 R13 R14 R15 1 0.00260 0.23346 -0.00001 -0.00433 -0.00260 R16 A1 A2 A3 A4 1 -0.54581 -0.03027 -0.03218 0.00968 0.00011 A5 A6 A7 A8 A9 1 -0.00402 0.00390 -0.11090 0.03102 0.03315 A10 A11 A12 A13 A14 1 0.01806 -0.01597 -0.00925 -0.11037 -0.01573 A15 A16 A17 A18 A19 1 0.01805 0.03218 0.03027 -0.00968 -0.00011 A20 A21 A22 A23 A24 1 0.00402 -0.00390 -0.03315 -0.03102 0.00925 A25 A26 A27 A28 A29 1 0.11037 -0.01805 0.01573 0.11090 0.01597 A30 D1 D2 D3 D4 1 -0.01806 0.10773 0.10741 -0.01191 -0.01223 D5 D6 D7 D8 D9 1 0.06394 0.10771 -0.01167 0.06349 0.10726 D10 D11 D12 D13 D14 1 -0.01211 0.00015 0.00204 -0.00732 0.00731 D15 D16 D17 D18 D19 1 0.00920 -0.00016 -0.00172 0.00017 -0.00919 D20 D21 D22 D23 D24 1 -0.06375 -0.06343 0.01191 0.01223 -0.10773 D25 D26 D27 D28 D29 1 -0.10741 0.01167 -0.10771 0.01211 -0.10726 D30 D31 D32 D33 D34 1 0.06375 0.06343 -0.00015 0.00172 -0.00731 D35 D36 D37 D38 D39 1 0.00732 0.00919 0.00016 -0.00204 -0.00017 D40 D41 D42 1 -0.00920 -0.06394 -0.06349 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05381 0.23317 0.00000 -0.20536 2 R2 0.00408 -0.00260 0.00000 -0.06017 3 R3 0.00300 -0.00433 0.00374 0.00019 4 R4 -0.05425 -0.23346 0.00000 0.01230 5 R5 0.00000 0.00001 -0.01544 0.01241 6 R6 0.57433 0.54581 -0.04680 0.01528 7 R7 -0.00408 0.00260 0.00000 0.02081 8 R8 -0.00300 0.00433 0.01291 0.02140 9 R9 -0.05381 -0.23317 0.00000 0.02158 10 R10 -0.00300 0.00433 0.00000 0.02438 11 R11 -0.00408 0.00260 -0.01581 0.02589 12 R12 0.05425 0.23346 -0.00034 0.02648 13 R13 0.00000 -0.00001 0.00000 0.02752 14 R14 0.00300 -0.00433 0.00000 0.03023 15 R15 0.00408 -0.00260 -0.00204 0.03044 16 R16 -0.57433 -0.54581 0.00000 0.05704 17 A1 -0.02833 -0.03027 0.00144 0.05885 18 A2 -0.01834 -0.03218 -0.00012 0.06019 19 A3 -0.02507 0.00968 0.00000 0.06133 20 A4 0.00001 0.00011 -0.02209 0.06430 21 A5 -0.01019 -0.00402 0.00000 0.07118 22 A6 0.01017 0.00390 0.00032 0.07583 23 A7 -0.11130 -0.11090 -0.01180 0.07709 24 A8 0.02967 0.03102 0.00000 0.12042 25 A9 0.01935 0.03315 -0.00067 0.12568 26 A10 -0.03563 0.01806 0.00000 0.13939 27 A11 -0.00616 -0.01597 -0.02434 0.15475 28 A12 0.02556 -0.00925 0.00000 0.28778 29 A13 -0.11060 -0.11037 0.00000 0.31828 30 A14 -0.00602 -0.01573 0.01701 0.33020 31 A15 -0.03579 0.01805 -0.00028 0.35012 32 A16 0.01834 0.03218 0.00000 0.35162 33 A17 0.02833 0.03027 0.00000 0.35213 34 A18 0.02507 -0.00968 -0.00158 0.35443 35 A19 -0.00001 -0.00011 -0.00165 0.35675 36 A20 0.01019 0.00402 0.00000 0.35785 37 A21 -0.01017 -0.00390 -0.01636 0.35862 38 A22 -0.01935 -0.03315 0.00000 0.35935 39 A23 -0.02967 -0.03102 -0.00106 0.36893 40 A24 -0.02556 0.00925 0.00000 0.39958 41 A25 0.11060 0.11037 -0.03159 0.44936 42 A26 0.03579 -0.01805 0.14461 0.76710 43 A27 0.00602 0.01573 0.000001000.00000 44 A28 0.11130 0.11090 0.000001000.00000 45 A29 0.00616 0.01597 0.000001000.00000 46 A30 0.03563 -0.01806 0.000001000.00000 47 D1 0.17114 0.10773 0.000001000.00000 48 D2 0.17024 0.10741 0.000001000.00000 49 D3 -0.00178 -0.01191 0.000001000.00000 50 D4 -0.00268 -0.01223 0.000001000.00000 51 D5 0.06419 0.06394 0.000001000.00000 52 D6 0.17115 0.10771 0.000001000.00000 53 D7 -0.00157 -0.01167 0.000001000.00000 54 D8 0.06312 0.06349 0.000001000.00000 55 D9 0.17008 0.10726 0.000001000.00000 56 D10 -0.00264 -0.01211 0.000001000.00000 57 D11 0.00026 0.00015 0.000001000.00000 58 D12 -0.01173 0.00204 0.000001000.00000 59 D13 -0.00273 -0.00732 0.000001000.00000 60 D14 0.00268 0.00731 0.000001000.00000 61 D15 -0.00931 0.00920 0.000001000.00000 62 D16 -0.00031 -0.00016 0.000001000.00000 63 D17 0.01216 -0.00172 0.000001000.00000 64 D18 0.00017 0.00017 0.000001000.00000 65 D19 0.00917 -0.00919 0.000001000.00000 66 D20 -0.06387 -0.06375 0.000001000.00000 67 D21 -0.06296 -0.06343 0.000001000.00000 68 D22 0.00178 0.01191 0.000001000.00000 69 D23 0.00268 0.01223 0.000001000.00000 70 D24 -0.17114 -0.10773 0.000001000.00000 71 D25 -0.17024 -0.10741 0.000001000.00000 72 D26 0.00157 0.01167 0.000001000.00000 73 D27 -0.17115 -0.10771 0.000001000.00000 74 D28 0.00264 0.01211 0.000001000.00000 75 D29 -0.17008 -0.10726 0.000001000.00000 76 D30 0.06387 0.06375 0.000001000.00000 77 D31 0.06296 0.06343 0.000001000.00000 78 D32 -0.00026 -0.00015 0.000001000.00000 79 D33 -0.01216 0.00172 0.000001000.00000 80 D34 -0.00268 -0.00731 0.000001000.00000 81 D35 0.00273 0.00732 0.000001000.00000 82 D36 -0.00917 0.00919 0.000001000.00000 83 D37 0.00031 0.00016 0.000001000.00000 84 D38 0.01173 -0.00204 0.000001000.00000 85 D39 -0.00017 -0.00017 0.000001000.00000 86 D40 0.00931 -0.00920 0.000001000.00000 87 D41 -0.06419 -0.06394 0.000001000.00000 88 D42 -0.06312 -0.06349 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-6.91485859D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.04529338 RMS(Int)= 0.00117720 Iteration 2 RMS(Cart)= 0.00153825 RMS(Int)= 0.00047238 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00047238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63346 -0.03094 0.00000 -0.02082 -0.02073 2.61273 R2 2.04499 -0.00670 0.00000 -0.00733 -0.00733 2.03766 R3 2.04526 -0.00629 0.00000 -0.00715 -0.00715 2.03811 R4 2.63051 -0.02853 0.00000 -0.00285 -0.00294 2.62757 R5 2.04796 -0.01827 0.00000 -0.00400 -0.00400 2.04396 R6 4.59822 0.03864 0.00000 -0.05340 -0.05340 4.54482 R7 2.04494 -0.00657 0.00000 -0.00768 -0.00768 2.03726 R8 2.04584 -0.00639 0.00000 -0.00738 -0.00738 2.03845 R9 2.63346 -0.03094 0.00000 -0.02082 -0.02073 2.61273 R10 2.04526 -0.00629 0.00000 -0.00715 -0.00715 2.03811 R11 2.04499 -0.00670 0.00000 -0.00733 -0.00733 2.03766 R12 2.63051 -0.02853 0.00000 -0.00285 -0.00294 2.62757 R13 2.04796 -0.01827 0.00000 -0.00400 -0.00400 2.04396 R14 2.04584 -0.00639 0.00000 -0.00738 -0.00738 2.03845 R15 2.04494 -0.00657 0.00000 -0.00768 -0.00768 2.03726 R16 4.59822 0.03864 0.00000 -0.05340 -0.05340 4.54482 A1 2.11654 -0.00293 0.00000 -0.00234 -0.00238 2.11416 A2 2.06931 -0.00337 0.00000 0.00918 0.00956 2.07887 A3 1.99893 0.00602 0.00000 0.01012 0.00913 2.00806 A4 2.08751 0.02964 0.00000 0.00064 0.00014 2.08765 A5 2.09149 -0.01624 0.00000 -0.02118 -0.02157 2.06991 A6 2.09198 -0.01564 0.00000 0.01186 0.01121 2.10319 A7 1.50117 0.02358 0.00000 0.05655 0.05665 1.55782 A8 2.11469 -0.00293 0.00000 0.00674 0.00726 2.12195 A9 2.06609 -0.00294 0.00000 -0.00883 -0.00804 2.05804 A10 1.80228 0.00310 0.00000 -0.03172 -0.03232 1.76996 A11 1.84653 -0.02813 0.00000 -0.04972 -0.04988 1.79666 A12 1.99665 0.00595 0.00000 0.01358 0.01216 2.00881 A13 1.49052 0.02473 0.00000 0.02887 0.02918 1.51970 A14 1.84612 -0.02839 0.00000 -0.04710 -0.04746 1.79866 A15 1.79801 0.00292 0.00000 -0.01879 -0.01896 1.77905 A16 2.06931 -0.00337 0.00000 0.00918 0.00956 2.07887 A17 2.11654 -0.00293 0.00000 -0.00234 -0.00238 2.11416 A18 1.99893 0.00602 0.00000 0.01012 0.00913 2.00806 A19 2.08751 0.02964 0.00000 0.00064 0.00014 2.08765 A20 2.09149 -0.01624 0.00000 -0.02118 -0.02157 2.06991 A21 2.09198 -0.01564 0.00000 0.01186 0.01121 2.10319 A22 2.06609 -0.00294 0.00000 -0.00883 -0.00804 2.05804 A23 2.11469 -0.00293 0.00000 0.00674 0.00726 2.12195 A24 1.99665 0.00595 0.00000 0.01358 0.01216 2.00881 A25 1.49052 0.02473 0.00000 0.02887 0.02918 1.51970 A26 1.79801 0.00292 0.00000 -0.01879 -0.01896 1.77905 A27 1.84612 -0.02839 0.00000 -0.04710 -0.04746 1.79866 A28 1.50117 0.02358 0.00000 0.05655 0.05665 1.55782 A29 1.84653 -0.02813 0.00000 -0.04972 -0.04988 1.79666 A30 1.80228 0.00310 0.00000 -0.03172 -0.03232 1.76996 D1 -2.79388 -0.01945 0.00000 -0.08135 -0.08114 -2.87502 D2 0.51519 -0.00271 0.00000 -0.02351 -0.02388 0.49131 D3 -0.13954 -0.01848 0.00000 -0.03923 -0.03896 -0.17850 D4 -3.11365 -0.00174 0.00000 0.01860 0.01830 -3.09535 D5 -1.69907 0.03766 0.00000 0.07217 0.07245 -1.62662 D6 2.78474 0.01998 0.00000 0.07464 0.07482 2.85956 D7 0.14774 0.01814 0.00000 0.04544 0.04559 0.19333 D8 1.27500 0.02086 0.00000 0.01111 0.01088 1.28588 D9 -0.52438 0.00318 0.00000 0.01358 0.01325 -0.51112 D10 3.12180 0.00135 0.00000 -0.01562 -0.01597 3.10583 D11 -0.00648 0.00000 0.00000 -0.01437 -0.01451 -0.02099 D12 2.06009 0.00162 0.00000 0.00032 -0.00026 2.05983 D13 -2.11930 -0.00259 0.00000 -0.01751 -0.01738 -2.13667 D14 2.10708 0.00267 0.00000 0.00383 0.00327 2.11036 D15 -2.10953 0.00429 0.00000 0.01851 0.01752 -2.09201 D16 -0.00574 0.00007 0.00000 0.00069 0.00041 -0.00533 D17 -2.07271 -0.00156 0.00000 -0.01757 -0.01683 -2.08954 D18 -0.00614 0.00006 0.00000 -0.00288 -0.00258 -0.00872 D19 2.09766 -0.00416 0.00000 -0.02070 -0.01970 2.07796 D20 1.70126 -0.03766 0.00000 -0.07667 -0.07645 1.62481 D21 -1.27285 -0.02092 0.00000 -0.01883 -0.01920 -1.29205 D22 -0.13954 -0.01848 0.00000 -0.03923 -0.03896 -0.17850 D23 -3.11365 -0.00174 0.00000 0.01860 0.01830 -3.09535 D24 -2.79388 -0.01945 0.00000 -0.08135 -0.08114 -2.87502 D25 0.51519 -0.00271 0.00000 -0.02351 -0.02388 0.49131 D26 0.14774 0.01814 0.00000 0.04544 0.04559 0.19333 D27 2.78474 0.01998 0.00000 0.07464 0.07482 2.85956 D28 3.12180 0.00135 0.00000 -0.01562 -0.01597 3.10583 D29 -0.52438 0.00318 0.00000 0.01358 0.01325 -0.51112 D30 1.70126 -0.03766 0.00000 -0.07667 -0.07645 1.62481 D31 -1.27285 -0.02092 0.00000 -0.01883 -0.01920 -1.29205 D32 -0.00648 0.00000 0.00000 -0.01437 -0.01451 -0.02099 D33 -2.07271 -0.00156 0.00000 -0.01757 -0.01683 -2.08954 D34 2.10708 0.00267 0.00000 0.00383 0.00327 2.11036 D35 -2.11930 -0.00259 0.00000 -0.01751 -0.01738 -2.13667 D36 2.09766 -0.00416 0.00000 -0.02070 -0.01970 2.07796 D37 -0.00574 0.00007 0.00000 0.00069 0.00041 -0.00533 D38 2.06009 0.00162 0.00000 0.00032 -0.00026 2.05983 D39 -0.00614 0.00006 0.00000 -0.00288 -0.00258 -0.00872 D40 -2.10953 0.00429 0.00000 0.01851 0.01752 -2.09201 D41 -1.69907 0.03766 0.00000 0.07217 0.07245 -1.62662 D42 1.27500 0.02086 0.00000 0.01111 0.01088 1.28588 Item Value Threshold Converged? Maximum Force 0.038637 0.000450 NO RMS Force 0.017373 0.000300 NO Maximum Displacement 0.148340 0.001800 NO RMS Displacement 0.045260 0.001200 NO Predicted change in Energy=-2.662340D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036110 -0.457868 0.136603 2 6 0 -0.010965 0.164732 1.370827 3 6 0 1.206062 0.375503 2.009398 4 6 0 0.917362 -1.706163 3.178766 5 6 0 -0.294077 -1.824888 2.523105 6 6 0 -0.360309 -2.524456 1.323284 7 1 0 -0.913473 -0.420081 -0.489098 8 1 0 -0.941447 0.285235 1.908950 9 1 0 -1.118005 -1.200210 2.840619 10 1 0 0.498417 -3.108172 1.030938 11 1 0 -1.300756 -2.859008 0.916018 12 1 0 0.892125 -0.621051 -0.387760 13 1 0 1.300799 1.069268 2.829122 14 1 0 2.108973 0.210969 1.442583 15 1 0 1.756469 -2.293653 2.841187 16 1 0 0.965185 -1.391606 4.209039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382595 0.000000 3 C 2.396843 1.390450 0.000000 4 C 3.423756 2.762369 2.405017 0.000000 5 C 2.762369 2.316568 2.712201 1.382595 0.000000 6 C 2.405017 2.712201 3.366605 2.396843 1.390450 7 H 1.078284 2.148452 3.371626 4.296416 3.380903 8 H 2.124394 1.081617 2.151751 3.005540 2.291046 9 H 3.005540 2.291046 2.928325 2.124394 1.081617 10 H 2.847748 3.329698 3.687023 2.598905 2.121656 11 H 2.823525 3.318647 4.235762 3.371814 2.159985 12 H 1.078520 2.127358 2.614965 3.728031 3.365923 13 H 3.371814 2.159985 1.078069 2.823525 3.318647 14 H 2.598905 2.121656 1.078703 2.847748 3.329698 15 H 3.728031 3.365923 2.849424 1.078520 2.127358 16 H 4.296416 3.380903 2.831805 1.078284 2.148452 6 7 8 9 10 6 C 0.000000 7 H 2.831805 0.000000 8 H 2.928325 2.499778 0.000000 9 H 2.151751 3.425996 1.762307 0.000000 10 H 1.078703 3.395553 3.789370 3.086759 0.000000 11 H 1.078069 2.841251 3.316818 2.547370 1.819976 12 H 2.849424 1.819572 3.075422 3.846879 2.890239 13 H 4.235762 4.258139 2.547370 3.316818 4.618256 14 H 3.687023 3.642087 3.086759 3.789370 3.712147 15 H 2.614965 4.661508 3.846879 3.075422 2.350135 16 H 3.371626 5.152253 3.425996 2.499778 3.642087 11 12 13 14 15 11 H 0.000000 12 H 3.393674 0.000000 13 H 5.085215 3.656846 0.000000 14 H 4.618256 2.350135 1.819976 0.000000 15 H 3.656846 3.737752 3.393674 2.890239 0.000000 16 H 4.258139 4.661508 2.841251 3.395553 1.819572 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 -0.514439 1.632752 -0.219768 2 6 0 0.514439 1.037773 0.486617 3 6 0 1.603766 0.511316 -0.198630 4 6 0 0.514439 -1.632752 -0.219768 5 6 0 -0.514439 -1.037773 0.486617 6 6 0 -1.603766 -0.511316 -0.198630 7 1 0 -1.241644 2.257155 0.274186 8 1 0 0.358312 0.805012 1.531290 9 1 0 -0.358312 -0.805012 1.531290 10 1 0 -1.700706 -0.743377 -1.247606 11 1 0 -2.527555 -0.276261 0.304953 12 1 0 -0.383449 1.829116 -1.272140 13 1 0 2.527555 0.276261 0.304953 14 1 0 1.700706 0.743377 -1.247606 15 1 0 0.383449 -1.829116 -1.272140 16 1 0 1.241644 -2.257155 0.274186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5173276 3.6329859 2.3783399 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 227.6130038252 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) (A) (B) (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) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (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) = -231.540980091 A.U. after 11 cycles Convg = 0.4165D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007795014 0.002405067 0.012585540 2 6 0.032742215 0.043656758 -0.037486628 3 6 -0.018703974 -0.000456676 -0.001606261 4 6 -0.013293541 0.006552233 -0.002300525 5 6 0.013062402 -0.063112132 0.015147440 6 6 -0.006293599 0.011074320 0.013797729 7 1 -0.000322531 -0.008560898 0.006729660 8 1 0.009501730 0.017981254 -0.012023840 9 1 0.001396562 -0.022610271 0.006708677 10 1 -0.002294682 0.003632419 -0.001052891 11 1 0.002234092 0.010168698 -0.002959489 12 1 -0.002760031 -0.001352006 0.002888673 13 1 -0.003138958 -0.009784358 0.003400798 14 1 -0.002392784 -0.001641431 0.003338997 15 1 -0.002308963 0.003505046 -0.000416494 16 1 0.000367077 0.008541977 -0.006751385 ------------------------------------------------------------------- Cartesian Forces: Max 0.063112132 RMS 0.015535115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028780590 RMS 0.012309396 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 --- -0.20529 -0.05971 -0.01160 0.01140 0.01228 Eigenvalues --- 0.01927 0.02079 0.02147 0.02435 0.02491 Eigenvalues --- 0.02645 0.02735 0.02840 0.03017 0.04381 Eigenvalues --- 0.05691 0.05893 0.06014 0.06130 0.07097 Eigenvalues --- 0.07254 0.07559 0.08235 0.11878 0.12475 Eigenvalues --- 0.13870 0.15221 0.28716 0.31825 0.32925 Eigenvalues --- 0.35013 0.35161 0.35212 0.35441 0.35677 Eigenvalues --- 0.35784 0.35897 0.35934 0.36947 0.39918 Eigenvalues --- 0.44921 0.746041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23291 -0.00260 -0.00433 -0.23429 0.00003 R6 R7 R8 R9 R10 1 0.54853 0.00260 0.00432 -0.23291 0.00433 R11 R12 R13 R14 R15 1 0.00260 0.23429 -0.00003 -0.00432 -0.00260 R16 A1 A2 A3 A4 1 -0.54853 -0.02865 -0.02879 0.01006 -0.00017 A5 A6 A7 A8 A9 1 -0.00386 0.00395 -0.10883 0.02963 0.03121 A10 A11 A12 A13 A14 1 0.01671 -0.01647 -0.00946 -0.10635 -0.01521 A15 A16 A17 A18 A19 1 0.01538 0.02879 0.02865 -0.01006 0.00017 A20 A21 A22 A23 A24 1 0.00386 -0.00395 -0.03121 -0.02963 0.00946 A25 A26 A27 A28 A29 1 0.10635 -0.01538 0.01521 0.10883 0.01647 A30 D1 D2 D3 D4 1 -0.01671 0.10661 0.10648 -0.01243 -0.01256 D5 D6 D7 D8 D9 1 0.06268 0.10747 -0.01142 0.06178 0.10657 D10 D11 D12 D13 D14 1 -0.01232 -0.00002 0.00331 -0.00743 0.00721 D15 D16 D17 D18 D19 1 0.01054 -0.00021 -0.00272 0.00061 -0.01013 D20 D21 D22 D23 D24 1 -0.06231 -0.06218 0.01243 0.01256 -0.10661 D25 D26 D27 D28 D29 1 -0.10648 0.01142 -0.10747 0.01232 -0.10657 D30 D31 D32 D33 D34 1 0.06231 0.06218 0.00002 0.00272 -0.00721 D35 D36 D37 D38 D39 1 0.00743 0.01013 0.00021 -0.00331 -0.00061 D40 D41 D42 1 -0.01054 -0.06268 -0.06178 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.23291 0.00000 -0.20529 2 R2 0.00408 -0.00260 0.00000 -0.05971 3 R3 0.00300 -0.00433 0.02414 -0.01160 4 R4 -0.05511 -0.23429 -0.00796 0.01140 5 R5 0.00000 0.00003 0.00000 0.01228 6 R6 0.57475 0.54853 0.01139 0.01927 7 R7 -0.00408 0.00260 0.00000 0.02079 8 R8 -0.00300 0.00432 0.00000 0.02147 9 R9 -0.05320 -0.23291 0.00000 0.02435 10 R10 -0.00300 0.00433 0.00237 0.02491 11 R11 -0.00408 0.00260 0.00001 0.02645 12 R12 0.05511 0.23429 0.00000 0.02735 13 R13 0.00000 -0.00003 -0.01073 0.02840 14 R14 0.00300 -0.00432 0.00000 0.03017 15 R15 0.00408 -0.00260 -0.02613 0.04381 16 R16 -0.57475 -0.54853 0.00000 0.05691 17 A1 -0.02739 -0.02865 -0.00004 0.05893 18 A2 -0.01493 -0.02879 0.00121 0.06014 19 A3 -0.02303 0.01006 0.00000 0.06130 20 A4 -0.00050 -0.00017 0.00000 0.07097 21 A5 -0.01007 -0.00386 0.01765 0.07254 22 A6 0.01047 0.00395 -0.00061 0.07559 23 A7 -0.11193 -0.10883 -0.02875 0.08235 24 A8 0.02989 0.02963 0.00000 0.11878 25 A9 0.01746 0.03121 -0.00032 0.12475 26 A10 -0.03483 0.01671 0.00000 0.13870 27 A11 -0.00638 -0.01647 -0.02000 0.15221 28 A12 0.02351 -0.00946 0.00000 0.28716 29 A13 -0.10888 -0.10635 0.00000 0.31825 30 A14 -0.00554 -0.01521 0.01289 0.32925 31 A15 -0.03690 0.01538 -0.00030 0.35013 32 A16 0.01493 0.02879 0.00000 0.35161 33 A17 0.02739 0.02865 0.00000 0.35212 34 A18 0.02303 -0.01006 -0.00062 0.35441 35 A19 0.00050 0.00017 -0.00163 0.35677 36 A20 0.01007 0.00386 0.00000 0.35784 37 A21 -0.01047 -0.00395 -0.01054 0.35897 38 A22 -0.01746 -0.03121 0.00000 0.35934 39 A23 -0.02989 -0.02963 -0.00115 0.36947 40 A24 -0.02351 0.00946 0.00000 0.39918 41 A25 0.10888 0.10635 -0.02060 0.44921 42 A26 0.03690 -0.01538 0.09751 0.74604 43 A27 0.00554 0.01521 0.000001000.00000 44 A28 0.11193 0.10883 0.000001000.00000 45 A29 0.00638 0.01647 0.000001000.00000 46 A30 0.03483 -0.01671 0.000001000.00000 47 D1 0.17092 0.10661 0.000001000.00000 48 D2 0.17003 0.10648 0.000001000.00000 49 D3 -0.00237 -0.01243 0.000001000.00000 50 D4 -0.00326 -0.01256 0.000001000.00000 51 D5 0.06446 0.06268 0.000001000.00000 52 D6 0.17202 0.10747 0.000001000.00000 53 D7 -0.00150 -0.01142 0.000001000.00000 54 D8 0.06265 0.06178 0.000001000.00000 55 D9 0.17021 0.10657 0.000001000.00000 56 D10 -0.00332 -0.01232 0.000001000.00000 57 D11 0.00032 -0.00002 0.000001000.00000 58 D12 -0.01053 0.00331 0.000001000.00000 59 D13 -0.00169 -0.00743 0.000001000.00000 60 D14 0.00135 0.00721 0.000001000.00000 61 D15 -0.00950 0.01054 0.000001000.00000 62 D16 -0.00066 -0.00021 0.000001000.00000 63 D17 0.01149 -0.00272 0.000001000.00000 64 D18 0.00064 0.00061 0.000001000.00000 65 D19 0.00947 -0.01013 0.000001000.00000 66 D20 -0.06378 -0.06231 0.000001000.00000 67 D21 -0.06289 -0.06218 0.000001000.00000 68 D22 0.00237 0.01243 0.000001000.00000 69 D23 0.00326 0.01256 0.000001000.00000 70 D24 -0.17092 -0.10661 0.000001000.00000 71 D25 -0.17003 -0.10648 0.000001000.00000 72 D26 0.00150 0.01142 0.000001000.00000 73 D27 -0.17202 -0.10747 0.000001000.00000 74 D28 0.00332 0.01232 0.000001000.00000 75 D29 -0.17021 -0.10657 0.000001000.00000 76 D30 0.06378 0.06231 0.000001000.00000 77 D31 0.06289 0.06218 0.000001000.00000 78 D32 -0.00032 0.00002 0.000001000.00000 79 D33 -0.01149 0.00272 0.000001000.00000 80 D34 -0.00135 -0.00721 0.000001000.00000 81 D35 0.00169 0.00743 0.000001000.00000 82 D36 -0.00947 0.01013 0.000001000.00000 83 D37 0.00066 0.00021 0.000001000.00000 84 D38 0.01053 -0.00331 0.000001000.00000 85 D39 -0.00064 -0.00061 0.000001000.00000 86 D40 0.00950 -0.01054 0.000001000.00000 87 D41 -0.06446 -0.06268 0.000001000.00000 88 D42 -0.06265 -0.06178 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.97130896D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.04842666 RMS(Int)= 0.00130716 Iteration 2 RMS(Cart)= 0.00168578 RMS(Int)= 0.00046102 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00046102 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61273 -0.01702 0.00000 0.00813 0.00799 2.62072 R2 2.03766 -0.00394 0.00000 -0.00477 -0.00477 2.03290 R3 2.03811 -0.00358 0.00000 -0.00379 -0.00379 2.03431 R4 2.62757 -0.02145 0.00000 -0.02079 -0.02065 2.60692 R5 2.04396 -0.01215 0.00000 0.00046 0.00046 2.04442 R6 4.54482 0.02411 0.00000 -0.06816 -0.06816 4.47666 R7 2.03726 -0.00399 0.00000 -0.00400 -0.00399 2.03326 R8 2.03845 -0.00351 0.00000 -0.00367 -0.00366 2.03480 R9 2.61273 -0.01702 0.00000 0.00812 0.00799 2.62072 R10 2.03811 -0.00358 0.00000 -0.00379 -0.00379 2.03431 R11 2.03766 -0.00394 0.00000 -0.00477 -0.00477 2.03290 R12 2.62757 -0.02145 0.00000 -0.02079 -0.02065 2.60692 R13 2.04396 -0.01215 0.00000 0.00046 0.00046 2.04442 R14 2.03845 -0.00351 0.00000 -0.00367 -0.00366 2.03480 R15 2.03726 -0.00399 0.00000 -0.00400 -0.00399 2.03326 R16 4.54482 0.02411 0.00000 -0.06816 -0.06816 4.47666 A1 2.11416 -0.00133 0.00000 0.00799 0.00853 2.12269 A2 2.07887 -0.00249 0.00000 -0.01514 -0.01443 2.06444 A3 2.00806 0.00394 0.00000 0.01076 0.00959 2.01765 A4 2.08765 0.02066 0.00000 -0.01023 -0.01073 2.07692 A5 2.06991 -0.01006 0.00000 0.02361 0.02283 2.09274 A6 2.10319 -0.01285 0.00000 -0.02518 -0.02547 2.07772 A7 1.55782 0.01593 0.00000 0.01921 0.01987 1.57769 A8 2.12195 -0.00273 0.00000 -0.00679 -0.00702 2.11493 A9 2.05804 -0.00031 0.00000 0.01508 0.01528 2.07333 A10 1.76996 0.00285 0.00000 -0.00629 -0.00649 1.76347 A11 1.79666 -0.02083 0.00000 -0.04305 -0.04336 1.75330 A12 2.00881 0.00352 0.00000 0.00501 0.00454 2.01335 A13 1.51970 0.01817 0.00000 0.06607 0.06640 1.58610 A14 1.79866 -0.02041 0.00000 -0.04460 -0.04453 1.75413 A15 1.77905 0.00107 0.00000 -0.03177 -0.03261 1.74644 A16 2.07887 -0.00249 0.00000 -0.01514 -0.01443 2.06444 A17 2.11416 -0.00133 0.00000 0.00800 0.00853 2.12269 A18 2.00806 0.00394 0.00000 0.01076 0.00959 2.01765 A19 2.08765 0.02066 0.00000 -0.01021 -0.01073 2.07692 A20 2.06991 -0.01006 0.00000 0.02360 0.02283 2.09274 A21 2.10319 -0.01285 0.00000 -0.02519 -0.02547 2.07772 A22 2.05804 -0.00031 0.00000 0.01508 0.01528 2.07333 A23 2.12195 -0.00273 0.00000 -0.00679 -0.00702 2.11493 A24 2.00881 0.00352 0.00000 0.00501 0.00454 2.01335 A25 1.51970 0.01817 0.00000 0.06608 0.06640 1.58610 A26 1.77905 0.00107 0.00000 -0.03177 -0.03261 1.74644 A27 1.79866 -0.02041 0.00000 -0.04462 -0.04453 1.75413 A28 1.55782 0.01593 0.00000 0.01919 0.01987 1.57769 A29 1.79666 -0.02083 0.00000 -0.04304 -0.04336 1.75330 A30 1.76996 0.00285 0.00000 -0.00630 -0.00649 1.76347 D1 -2.87502 -0.01516 0.00000 -0.06397 -0.06406 -2.93908 D2 0.49131 -0.00234 0.00000 -0.00249 -0.00191 0.48940 D3 -0.17850 -0.01389 0.00000 -0.05213 -0.05231 -0.23081 D4 -3.09535 -0.00107 0.00000 0.00935 0.00984 -3.08552 D5 -1.62662 0.02878 0.00000 0.08015 0.07970 -1.54692 D6 2.85956 0.01577 0.00000 0.07639 0.07590 2.93546 D7 0.19333 0.01369 0.00000 0.04341 0.04304 0.23637 D8 1.28588 0.01619 0.00000 0.02389 0.02441 1.31029 D9 -0.51112 0.00318 0.00000 0.02013 0.02060 -0.49052 D10 3.10583 0.00110 0.00000 -0.01284 -0.01226 3.09357 D11 -0.02099 0.00118 0.00000 0.01942 0.01961 -0.00137 D12 2.05983 0.00147 0.00000 0.01634 0.01573 2.07556 D13 -2.13667 -0.00146 0.00000 -0.00088 -0.00033 -2.13700 D14 2.11036 0.00236 0.00000 0.01617 0.01624 2.12660 D15 -2.09201 0.00265 0.00000 0.01308 0.01236 -2.07965 D16 -0.00533 -0.00028 0.00000 -0.00413 -0.00370 -0.00903 D17 -2.08954 -0.00026 0.00000 0.00371 0.00406 -2.08548 D18 -0.00872 0.00003 0.00000 0.00062 0.00018 -0.00854 D19 2.07796 -0.00290 0.00000 -0.01659 -0.01588 2.06208 D20 1.62481 -0.02733 0.00000 -0.06749 -0.06783 1.55698 D21 -1.29205 -0.01451 0.00000 -0.00601 -0.00568 -1.29773 D22 -0.17850 -0.01389 0.00000 -0.05212 -0.05231 -0.23081 D23 -3.09535 -0.00107 0.00000 0.00935 0.00984 -3.08552 D24 -2.87502 -0.01516 0.00000 -0.06396 -0.06406 -2.93908 D25 0.49131 -0.00234 0.00000 -0.00249 -0.00191 0.48940 D26 0.19333 0.01369 0.00000 0.04340 0.04304 0.23637 D27 2.85956 0.01577 0.00000 0.07638 0.07590 2.93546 D28 3.10583 0.00110 0.00000 -0.01284 -0.01226 3.09357 D29 -0.51112 0.00318 0.00000 0.02014 0.02060 -0.49052 D30 1.62481 -0.02733 0.00000 -0.06750 -0.06783 1.55698 D31 -1.29205 -0.01451 0.00000 -0.00602 -0.00568 -1.29773 D32 -0.02099 0.00118 0.00000 0.01941 0.01961 -0.00137 D33 -2.08954 -0.00026 0.00000 0.00370 0.00406 -2.08548 D34 2.11036 0.00236 0.00000 0.01616 0.01624 2.12660 D35 -2.13667 -0.00146 0.00000 -0.00089 -0.00033 -2.13700 D36 2.07796 -0.00290 0.00000 -0.01660 -0.01588 2.06208 D37 -0.00533 -0.00028 0.00000 -0.00414 -0.00370 -0.00903 D38 2.05983 0.00147 0.00000 0.01633 0.01573 2.07556 D39 -0.00872 0.00003 0.00000 0.00062 0.00018 -0.00854 D40 -2.09201 0.00265 0.00000 0.01308 0.01236 -2.07965 D41 -1.62662 0.02878 0.00000 0.08013 0.07970 -1.54692 D42 1.28588 0.01619 0.00000 0.02388 0.02441 1.31029 Item Value Threshold Converged? Maximum Force 0.028781 0.000450 NO RMS Force 0.012309 0.000300 NO Maximum Displacement 0.182664 0.001800 NO RMS Displacement 0.048418 0.001200 NO Predicted change in Energy=-1.867028D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040344 -0.478359 0.171033 2 6 0 0.000260 0.212421 1.372890 3 6 0 1.212748 0.374101 2.010706 4 6 0 0.904219 -1.678291 3.152811 5 6 0 -0.319456 -1.866565 2.527945 6 6 0 -0.357626 -2.527033 1.317407 7 1 0 -0.916904 -0.474194 -0.452576 8 1 0 -0.912302 0.381897 1.928705 9 1 0 -1.177534 -1.283967 2.835683 10 1 0 0.515062 -3.068856 0.994494 11 1 0 -1.289061 -2.858558 0.892909 12 1 0 0.889043 -0.678053 -0.334182 13 1 0 1.321220 1.055176 2.836569 14 1 0 2.117316 0.161039 1.466840 15 1 0 1.752499 -2.233656 2.791047 16 1 0 0.971072 -1.338536 4.171320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386826 0.000000 3 C 2.383552 1.379521 0.000000 4 C 3.350080 2.749555 2.368946 0.000000 5 C 2.749555 2.399698 2.763289 1.386826 0.000000 6 C 2.368946 2.763289 3.370951 2.383552 1.379521 7 H 1.075762 2.155216 3.364934 4.214873 3.343523 8 H 2.142372 1.081860 2.126646 3.007085 2.401278 9 H 3.007085 2.401278 3.023776 2.142372 1.081860 10 H 2.774390 3.342900 3.656966 2.596814 2.119763 11 H 2.783118 3.365061 4.237759 3.363133 2.144184 12 H 1.076513 2.120607 2.590427 3.627647 3.326379 13 H 3.363133 2.144184 1.075955 2.783118 3.365061 14 H 2.596814 2.119763 1.076768 2.774390 3.342900 15 H 3.627647 3.326379 2.775006 1.076513 2.120607 16 H 4.214873 3.343523 2.767631 1.075762 2.155216 6 7 8 9 10 6 C 0.000000 7 H 2.767631 0.000000 8 H 3.023776 2.530496 0.000000 9 H 2.126646 3.396514 1.915217 0.000000 10 H 1.076768 3.298001 3.849391 3.072570 0.000000 11 H 1.075955 2.762973 3.422771 2.503227 1.819177 12 H 2.775006 1.821269 3.080421 3.832220 2.760648 13 H 4.237759 4.262235 2.503227 3.422771 4.588112 14 H 3.656966 3.646117 3.072570 3.849391 3.636283 15 H 2.590427 4.554394 3.832220 3.080421 2.335896 16 H 3.364934 5.068723 3.396514 2.530496 3.646117 11 12 13 14 15 11 H 0.000000 12 H 3.317302 0.000000 13 H 5.090058 3.639302 0.000000 14 H 4.588112 2.335896 1.819177 0.000000 15 H 3.639302 3.596180 3.317302 2.760648 0.000000 16 H 4.262235 4.554394 2.762973 3.298001 1.821269 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 -1.191750 1.177068 -0.212290 2 6 0 0.002609 1.199846 0.492175 3 6 0 1.191750 1.191872 -0.207078 4 6 0 1.191750 -1.177068 -0.212290 5 6 0 -0.002609 -1.199846 0.492175 6 6 0 -1.191750 -1.191872 -0.207078 7 1 0 -2.134653 1.366106 0.269854 8 1 0 0.011652 0.957538 1.546512 9 1 0 -0.011652 -0.957538 1.546512 10 1 0 -1.172424 -1.389626 -1.265354 11 1 0 -2.127451 -1.396827 0.282960 12 1 0 -1.163392 1.371002 -1.270811 13 1 0 2.127451 1.396827 0.282960 14 1 0 1.172424 1.389626 -1.265354 15 1 0 1.163392 -1.371002 -1.270811 16 1 0 2.134653 -1.366106 0.269854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5330132 3.6446069 2.3940283 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 227.9626067848 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) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (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) = -231.558818085 A.U. after 12 cycles Convg = 0.8102D-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 -0.009811119 0.002540902 0.014636115 2 6 0.024211282 0.025426588 -0.034519138 3 6 -0.011331996 -0.001645259 0.005624335 4 6 -0.015612131 0.008257548 -0.002237042 5 6 0.018441622 -0.043543281 0.013717060 6 6 -0.007530739 0.009657149 0.003575135 7 1 -0.000770164 -0.005689594 0.005151938 8 1 0.006653210 0.013191974 -0.012120352 9 1 0.003163174 -0.017361454 0.007332842 10 1 -0.001649201 0.002031603 -0.000389172 11 1 0.001262247 0.007798467 -0.003221744 12 1 -0.002208395 -0.000987775 0.000711237 13 1 -0.001937528 -0.007511644 0.003551083 14 1 -0.001625664 -0.000640613 0.001986343 15 1 -0.000803330 0.002266996 0.000757599 16 1 -0.000451267 0.006208393 -0.004556239 ------------------------------------------------------------------- Cartesian Forces: Max 0.043543281 RMS 0.011928262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022039935 RMS 0.009188579 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 --- -0.20518 -0.05904 0.00773 0.01185 0.01225 Eigenvalues --- 0.01551 0.02077 0.02134 0.02431 0.02528 Eigenvalues --- 0.02639 0.02714 0.02815 0.03010 0.04667 Eigenvalues --- 0.05674 0.05984 0.06063 0.06125 0.06962 Eigenvalues --- 0.07068 0.07579 0.07952 0.11664 0.12396 Eigenvalues --- 0.13785 0.15214 0.28632 0.31821 0.32848 Eigenvalues --- 0.35015 0.35161 0.35210 0.35438 0.35693 Eigenvalues --- 0.35783 0.35885 0.35933 0.37134 0.39873 Eigenvalues --- 0.44978 0.728471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23407 -0.00260 -0.00432 -0.23343 0.00000 R6 R7 R8 R9 R10 1 0.55105 0.00260 0.00432 -0.23407 0.00432 R11 R12 R13 R14 R15 1 0.00260 0.23343 0.00000 -0.00432 -0.00260 R16 A1 A2 A3 A4 1 -0.55105 -0.02795 -0.02812 0.00997 0.00059 A5 A6 A7 A8 A9 1 -0.00405 0.00353 -0.10388 0.02859 0.02794 A10 A11 A12 A13 A14 1 0.01355 -0.01606 -0.00962 -0.10497 -0.01648 A15 A16 A17 A18 A19 1 0.01451 0.02812 0.02795 -0.00997 -0.00059 A20 A21 A22 A23 A24 1 0.00405 -0.00353 -0.02794 -0.02859 0.00962 A25 A26 A27 A28 A29 1 0.10497 -0.01451 0.01648 0.10388 0.01606 A30 D1 D2 D3 D4 1 -0.01355 0.10667 0.10583 -0.01171 -0.01255 D5 D6 D7 D8 D9 1 0.06145 0.10596 -0.01204 0.06103 0.10553 D10 D11 D12 D13 D14 1 -0.01246 0.00047 0.00413 -0.00698 0.00726 D15 D16 D17 D18 D19 1 0.01093 -0.00018 -0.00390 -0.00023 -0.01135 D20 D21 D22 D23 D24 1 -0.06155 -0.06071 0.01171 0.01255 -0.10667 D25 D26 D27 D28 D29 1 -0.10583 0.01204 -0.10596 0.01246 -0.10553 D30 D31 D32 D33 D34 1 0.06155 0.06071 -0.00047 0.00390 -0.00726 D35 D36 D37 D38 D39 1 0.00698 0.01135 0.00018 -0.00413 0.00023 D40 D41 D42 1 -0.01093 -0.06145 -0.06103 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05459 0.23407 0.00000 -0.20518 2 R2 0.00408 -0.00260 0.00000 -0.05904 3 R3 0.00300 -0.00432 -0.02097 0.00773 4 R4 -0.05388 -0.23343 -0.03193 0.01185 5 R5 0.00000 0.00000 0.00000 0.01225 6 R6 0.57499 0.55105 0.00358 0.01551 7 R7 -0.00408 0.00260 0.00000 0.02077 8 R8 -0.00300 0.00432 0.00000 0.02134 9 R9 -0.05459 -0.23407 0.00000 0.02431 10 R10 -0.00300 0.00432 -0.00365 0.02528 11 R11 -0.00408 0.00260 0.00065 0.02639 12 R12 0.05388 0.23343 0.00000 0.02714 13 R13 0.00000 0.00000 0.01204 0.02815 14 R14 0.00300 -0.00432 0.00000 0.03010 15 R15 0.00408 -0.00260 -0.01285 0.04667 16 R16 -0.57499 -0.55105 0.00000 0.05674 17 A1 -0.02867 -0.02795 0.00015 0.05984 18 A2 -0.01427 -0.02812 0.00146 0.06063 19 A3 -0.02147 0.00997 0.00000 0.06125 20 A4 0.00064 0.00059 -0.01585 0.06962 21 A5 -0.01067 -0.00405 0.00000 0.07068 22 A6 0.01010 0.00353 0.00020 0.07579 23 A7 -0.10921 -0.10388 -0.01560 0.07952 24 A8 0.02938 0.02859 0.00000 0.11664 25 A9 0.01415 0.02794 -0.00052 0.12396 26 A10 -0.03648 0.01355 0.00000 0.13785 27 A11 -0.00607 -0.01606 -0.01368 0.15214 28 A12 0.02195 -0.00962 0.00000 0.28632 29 A13 -0.11032 -0.10497 0.00000 0.31821 30 A14 -0.00632 -0.01648 0.00913 0.32848 31 A15 -0.03535 0.01451 -0.00038 0.35015 32 A16 0.01427 0.02812 0.00000 0.35161 33 A17 0.02867 0.02795 0.00000 0.35210 34 A18 0.02147 -0.00997 -0.00056 0.35438 35 A19 -0.00064 -0.00059 -0.00133 0.35693 36 A20 0.01067 0.00405 0.00000 0.35783 37 A21 -0.01010 -0.00353 -0.00700 0.35885 38 A22 -0.01415 -0.02794 0.00000 0.35933 39 A23 -0.02938 -0.02859 -0.00382 0.37134 40 A24 -0.02195 0.00962 0.00000 0.39873 41 A25 0.11032 0.10497 -0.01124 0.44978 42 A26 0.03535 -0.01451 0.06837 0.72847 43 A27 0.00632 0.01648 0.000001000.00000 44 A28 0.10921 0.10388 0.000001000.00000 45 A29 0.00607 0.01606 0.000001000.00000 46 A30 0.03648 -0.01355 0.000001000.00000 47 D1 0.17208 0.10667 0.000001000.00000 48 D2 0.17016 0.10583 0.000001000.00000 49 D3 -0.00182 -0.01171 0.000001000.00000 50 D4 -0.00375 -0.01255 0.000001000.00000 51 D5 0.06466 0.06145 0.000001000.00000 52 D6 0.17131 0.10596 0.000001000.00000 53 D7 -0.00210 -0.01204 0.000001000.00000 54 D8 0.06313 0.06103 0.000001000.00000 55 D9 0.16978 0.10553 0.000001000.00000 56 D10 -0.00363 -0.01246 0.000001000.00000 57 D11 0.00047 0.00047 0.000001000.00000 58 D12 -0.01000 0.00413 0.000001000.00000 59 D13 -0.00003 -0.00698 0.000001000.00000 60 D14 0.00034 0.00726 0.000001000.00000 61 D15 -0.01013 0.01093 0.000001000.00000 62 D16 -0.00015 -0.00018 0.000001000.00000 63 D17 0.01024 -0.00390 0.000001000.00000 64 D18 -0.00023 -0.00023 0.000001000.00000 65 D19 0.00974 -0.01135 0.000001000.00000 66 D20 -0.06464 -0.06155 0.000001000.00000 67 D21 -0.06272 -0.06071 0.000001000.00000 68 D22 0.00182 0.01171 0.000001000.00000 69 D23 0.00375 0.01255 0.000001000.00000 70 D24 -0.17208 -0.10667 0.000001000.00000 71 D25 -0.17016 -0.10583 0.000001000.00000 72 D26 0.00210 0.01204 0.000001000.00000 73 D27 -0.17131 -0.10596 0.000001000.00000 74 D28 0.00363 0.01246 0.000001000.00000 75 D29 -0.16978 -0.10553 0.000001000.00000 76 D30 0.06464 0.06155 0.000001000.00000 77 D31 0.06272 0.06071 0.000001000.00000 78 D32 -0.00047 -0.00047 0.000001000.00000 79 D33 -0.01024 0.00390 0.000001000.00000 80 D34 -0.00034 -0.00726 0.000001000.00000 81 D35 0.00003 0.00698 0.000001000.00000 82 D36 -0.00974 0.01135 0.000001000.00000 83 D37 0.00015 0.00018 0.000001000.00000 84 D38 0.01000 -0.00413 0.000001000.00000 85 D39 0.00023 0.00023 0.000001000.00000 86 D40 0.01013 -0.01093 0.000001000.00000 87 D41 -0.06466 -0.06145 0.000001000.00000 88 D42 -0.06313 -0.06103 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.90434706D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.04910216 RMS(Int)= 0.00124089 Iteration 2 RMS(Cart)= 0.00167632 RMS(Int)= 0.00046412 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00046411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62072 -0.01525 0.00000 -0.02128 -0.02143 2.59929 R2 2.03290 -0.00238 0.00000 -0.00277 -0.00277 2.03012 R3 2.03431 -0.00206 0.00000 -0.00215 -0.00215 2.03217 R4 2.60692 -0.00883 0.00000 0.01100 0.01114 2.61806 R5 2.04442 -0.00977 0.00000 -0.00227 -0.00227 2.04215 R6 4.47666 0.01451 0.00000 -0.07640 -0.07639 4.40027 R7 2.03326 -0.00222 0.00000 -0.00345 -0.00345 2.02981 R8 2.03480 -0.00224 0.00000 -0.00259 -0.00260 2.03220 R9 2.62072 -0.01525 0.00000 -0.02128 -0.02143 2.59929 R10 2.03431 -0.00206 0.00000 -0.00215 -0.00215 2.03217 R11 2.03290 -0.00238 0.00000 -0.00277 -0.00277 2.03012 R12 2.60692 -0.00883 0.00000 0.01100 0.01114 2.61806 R13 2.04442 -0.00977 0.00000 -0.00226 -0.00227 2.04215 R14 2.03480 -0.00224 0.00000 -0.00259 -0.00260 2.03220 R15 2.03326 -0.00222 0.00000 -0.00345 -0.00345 2.02981 R16 4.47666 0.01451 0.00000 -0.07640 -0.07639 4.40027 A1 2.12269 -0.00195 0.00000 -0.00883 -0.00866 2.11403 A2 2.06444 -0.00004 0.00000 0.01773 0.01789 2.08232 A3 2.01765 0.00212 0.00000 0.00264 0.00206 2.01971 A4 2.07692 0.01780 0.00000 0.01936 0.01902 2.09594 A5 2.09274 -0.01080 0.00000 -0.03743 -0.03754 2.05520 A6 2.07772 -0.00899 0.00000 0.00814 0.00790 2.08561 A7 1.57769 0.01240 0.00000 0.06280 0.06222 1.63991 A8 2.11493 -0.00098 0.00000 0.00647 0.00683 2.12176 A9 2.07333 -0.00093 0.00000 -0.00964 -0.00865 2.06467 A10 1.76347 0.00100 0.00000 -0.03093 -0.03091 1.73256 A11 1.75330 -0.01507 0.00000 -0.04535 -0.04547 1.70783 A12 2.01335 0.00233 0.00000 0.00798 0.00673 2.02008 A13 1.58610 0.01242 0.00000 0.01930 0.01823 1.60433 A14 1.75413 -0.01580 0.00000 -0.04360 -0.04327 1.71086 A15 1.74644 0.00230 0.00000 -0.00441 -0.00394 1.74250 A16 2.06444 -0.00004 0.00000 0.01773 0.01789 2.08232 A17 2.12269 -0.00195 0.00000 -0.00884 -0.00866 2.11403 A18 2.01765 0.00212 0.00000 0.00264 0.00206 2.01971 A19 2.07692 0.01780 0.00000 0.01935 0.01902 2.09594 A20 2.09274 -0.01080 0.00000 -0.03743 -0.03754 2.05520 A21 2.07772 -0.00899 0.00000 0.00814 0.00790 2.08561 A22 2.07333 -0.00093 0.00000 -0.00964 -0.00865 2.06467 A23 2.11493 -0.00098 0.00000 0.00646 0.00683 2.12176 A24 2.01335 0.00233 0.00000 0.00798 0.00673 2.02008 A25 1.58610 0.01242 0.00000 0.01929 0.01823 1.60433 A26 1.74644 0.00230 0.00000 -0.00441 -0.00394 1.74250 A27 1.75413 -0.01580 0.00000 -0.04359 -0.04327 1.71086 A28 1.57769 0.01240 0.00000 0.06281 0.06222 1.63991 A29 1.75330 -0.01507 0.00000 -0.04536 -0.04547 1.70783 A30 1.76347 0.00100 0.00000 -0.03092 -0.03091 1.73256 D1 -2.93908 -0.01173 0.00000 -0.06975 -0.06991 -3.00898 D2 0.48940 -0.00252 0.00000 -0.03234 -0.03269 0.45671 D3 -0.23081 -0.01085 0.00000 -0.03865 -0.03836 -0.26917 D4 -3.08552 -0.00164 0.00000 -0.00124 -0.00114 -3.08666 D5 -1.54692 0.02088 0.00000 0.06493 0.06585 -1.48107 D6 2.93546 0.01212 0.00000 0.06128 0.06171 2.99717 D7 0.23637 0.01045 0.00000 0.04706 0.04736 0.28373 D8 1.31029 0.01139 0.00000 0.02025 0.02051 1.33079 D9 -0.49052 0.00263 0.00000 0.01659 0.01637 -0.47415 D10 3.09357 0.00096 0.00000 0.00238 0.00202 3.09559 D11 -0.00137 -0.00072 0.00000 -0.02064 -0.02048 -0.02185 D12 2.07556 0.00008 0.00000 -0.00347 -0.00376 2.07180 D13 -2.13700 -0.00176 0.00000 -0.01526 -0.01511 -2.15212 D14 2.12660 0.00131 0.00000 -0.00331 -0.00365 2.12295 D15 -2.07965 0.00211 0.00000 0.01386 0.01307 -2.06658 D16 -0.00903 0.00027 0.00000 0.00208 0.00171 -0.00732 D17 -2.08548 -0.00076 0.00000 -0.01925 -0.01836 -2.10384 D18 -0.00854 0.00004 0.00000 -0.00208 -0.00165 -0.01019 D19 2.06208 -0.00180 0.00000 -0.01387 -0.01300 2.04908 D20 1.55698 -0.02204 0.00000 -0.07543 -0.07535 1.48162 D21 -1.29773 -0.01282 0.00000 -0.03801 -0.03813 -1.33586 D22 -0.23081 -0.01085 0.00000 -0.03865 -0.03836 -0.26917 D23 -3.08552 -0.00164 0.00000 -0.00124 -0.00114 -3.08666 D24 -2.93908 -0.01173 0.00000 -0.06975 -0.06991 -3.00898 D25 0.48940 -0.00252 0.00000 -0.03234 -0.03269 0.45671 D26 0.23637 0.01045 0.00000 0.04707 0.04736 0.28373 D27 2.93546 0.01212 0.00000 0.06128 0.06171 2.99717 D28 3.09357 0.00096 0.00000 0.00238 0.00202 3.09559 D29 -0.49052 0.00263 0.00000 0.01659 0.01637 -0.47415 D30 1.55698 -0.02204 0.00000 -0.07542 -0.07535 1.48162 D31 -1.29773 -0.01282 0.00000 -0.03801 -0.03813 -1.33586 D32 -0.00137 -0.00072 0.00000 -0.02064 -0.02048 -0.02185 D33 -2.08548 -0.00076 0.00000 -0.01925 -0.01836 -2.10384 D34 2.12660 0.00131 0.00000 -0.00330 -0.00365 2.12295 D35 -2.13700 -0.00176 0.00000 -0.01525 -0.01511 -2.15212 D36 2.06208 -0.00180 0.00000 -0.01386 -0.01300 2.04908 D37 -0.00903 0.00027 0.00000 0.00208 0.00171 -0.00732 D38 2.07556 0.00008 0.00000 -0.00347 -0.00376 2.07180 D39 -0.00854 0.00004 0.00000 -0.00208 -0.00165 -0.01019 D40 -2.07965 0.00211 0.00000 0.01387 0.01307 -2.06658 D41 -1.54692 0.02088 0.00000 0.06494 0.06585 -1.48107 D42 1.31029 0.01139 0.00000 0.02025 0.02051 1.33079 Item Value Threshold Converged? Maximum Force 0.022040 0.000450 NO RMS Force 0.009189 0.000300 NO Maximum Displacement 0.169770 0.001800 NO RMS Displacement 0.049351 0.001200 NO Predicted change in Energy=-1.580223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044433 -0.489183 0.160264 2 6 0 0.003318 0.229781 1.331916 3 6 0 1.195587 0.344932 2.028059 4 6 0 0.916432 -1.670918 3.159619 5 6 0 -0.300419 -1.893310 2.558144 6 6 0 -0.359128 -2.489937 1.309157 7 1 0 -0.925064 -0.490369 -0.455040 8 1 0 -0.930156 0.428414 1.838866 9 1 0 -1.150933 -1.334199 2.921255 10 1 0 0.513343 -3.005089 0.948760 11 1 0 -1.293180 -2.793934 0.874540 12 1 0 0.873485 -0.745031 -0.338136 13 1 0 1.293457 1.004094 2.870487 14 1 0 2.109871 0.101165 1.517045 15 1 0 1.788954 -2.175554 2.784810 16 1 0 0.979107 -1.322307 4.173844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375484 0.000000 3 C 2.392082 1.385417 0.000000 4 C 3.363910 2.790507 2.328520 0.000000 5 C 2.790507 2.470507 2.743857 1.375484 0.000000 6 C 2.328520 2.743857 3.312165 2.392082 1.385417 7 H 1.074296 2.138626 3.370559 4.224992 3.381967 8 H 2.108126 1.080661 2.135778 3.092163 2.510843 9 H 3.092163 2.510843 3.020503 2.108126 1.080661 10 H 2.694926 3.297168 3.585105 2.613502 2.118579 11 H 2.716880 3.321588 4.168578 3.371221 2.152027 12 H 1.075376 2.120500 2.625004 3.618480 3.329419 13 H 3.371221 2.152027 1.074132 2.716880 3.321588 14 H 2.613502 2.118579 1.075394 2.694926 3.297168 15 H 3.618480 3.329419 2.697703 1.075376 2.120500 16 H 4.224992 3.381967 2.725976 1.074296 2.138626 6 7 8 9 10 6 C 0.000000 7 H 2.725976 0.000000 8 H 3.020503 2.471071 0.000000 9 H 2.135778 3.487468 2.080172 0.000000 10 H 1.075394 3.219236 3.829480 3.074480 0.000000 11 H 1.074132 2.685088 3.383081 2.517956 1.820335 12 H 2.697703 1.820247 3.060952 3.881883 2.625579 13 H 4.168578 4.267831 2.517956 3.383081 4.513885 14 H 3.585105 3.667405 3.074480 3.829480 3.538455 15 H 2.625004 4.549985 3.881883 3.060952 2.384616 16 H 3.370559 5.073909 3.487468 2.471071 3.667405 11 12 13 14 15 11 H 0.000000 12 H 3.219164 0.000000 13 H 5.009941 3.678461 0.000000 14 H 4.513885 2.384616 1.820335 0.000000 15 H 3.678461 3.554893 3.219164 2.625579 0.000000 16 H 4.267831 4.549985 2.685088 3.219236 1.820247 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 -0.541939 1.592255 -0.215631 2 6 0 0.541939 1.110024 0.480515 3 6 0 1.581563 0.491189 -0.194469 4 6 0 0.541939 -1.592255 -0.215631 5 6 0 -0.541939 -1.110024 0.480515 6 6 0 -1.581563 -0.491189 -0.194469 7 1 0 -1.298125 2.179681 0.271425 8 1 0 0.426489 0.948623 1.542800 9 1 0 -0.426489 -0.948623 1.542800 10 1 0 -1.653068 -0.630502 -1.258401 11 1 0 -2.494962 -0.223703 0.303440 12 1 0 -0.471114 1.713875 -1.281758 13 1 0 2.494962 0.223703 0.303440 14 1 0 1.653068 0.630502 -1.258401 15 1 0 0.471114 -1.713875 -1.281758 16 1 0 1.298125 -2.179681 0.271425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5202012 3.6782617 2.3972375 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 228.2366471030 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) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (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) = -231.573274580 A.U. after 12 cycles Convg = 0.7782D-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 -0.007110312 -0.005052416 0.008326333 2 6 0.022923825 0.021086108 -0.017136492 3 6 -0.014066605 -0.003557817 0.002072671 4 6 -0.005616650 0.010458154 -0.002119317 5 6 0.008558444 -0.034458107 0.001782400 6 6 -0.005064186 0.011683563 0.007257532 7 1 -0.000871572 -0.004476942 0.003380118 8 1 0.006404429 0.012130570 -0.006935867 9 1 0.000131251 -0.014906580 0.003748377 10 1 -0.001339618 0.000170493 -0.000638472 11 1 0.000340239 0.005326604 -0.001249907 12 1 -0.001140135 0.000357689 0.000091345 13 1 -0.002191277 -0.004540381 0.002152669 14 1 -0.000212484 0.000488758 0.001395442 15 1 -0.000744717 0.000442896 0.000827909 16 1 -0.000000631 0.004847407 -0.002954739 ------------------------------------------------------------------- Cartesian Forces: Max 0.034458107 RMS 0.008958793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017070202 RMS 0.006553374 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 --- -0.20504 -0.05848 0.00022 0.01098 0.01222 Eigenvalues --- 0.01983 0.02074 0.02118 0.02426 0.02632 Eigenvalues --- 0.02659 0.02688 0.02979 0.03001 0.05196 Eigenvalues --- 0.05655 0.05987 0.06120 0.06195 0.07041 Eigenvalues --- 0.07325 0.07650 0.08856 0.11531 0.12468 Eigenvalues --- 0.13683 0.14788 0.28547 0.31818 0.32774 Eigenvalues --- 0.35018 0.35160 0.35208 0.35434 0.35716 Eigenvalues --- 0.35782 0.35886 0.35931 0.37649 0.39810 Eigenvalues --- 0.44838 0.716471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23319 -0.00260 -0.00432 -0.23449 0.00003 R6 R7 R8 R9 R10 1 0.55457 0.00260 0.00430 -0.23319 0.00432 R11 R12 R13 R14 R15 1 0.00260 0.23449 -0.00003 -0.00430 -0.00260 R16 A1 A2 A3 A4 1 -0.55457 -0.02718 -0.02505 0.01028 -0.00006 A5 A6 A7 A8 A9 1 -0.00320 0.00317 -0.10301 0.02797 0.02713 A10 A11 A12 A13 A14 1 0.01160 -0.01549 -0.00979 -0.10066 -0.01445 A15 A16 A17 A18 A19 1 0.01022 0.02505 0.02718 -0.01028 0.00006 A20 A21 A22 A23 A24 1 0.00320 -0.00317 -0.02713 -0.02797 0.00979 A25 A26 A27 A28 A29 1 0.10066 -0.01022 0.01445 0.10301 0.01549 A30 D1 D2 D3 D4 1 -0.01160 0.10460 0.10435 -0.01310 -0.01335 D5 D6 D7 D8 D9 1 0.05865 0.10548 -0.01229 0.05772 0.10455 D10 D11 D12 D13 D14 1 -0.01322 0.00010 0.00552 -0.00658 0.00647 D15 D16 D17 D18 D19 1 0.01189 -0.00021 -0.00490 0.00052 -0.01158 D20 D21 D22 D23 D24 1 -0.05822 -0.05797 0.01310 0.01335 -0.10460 D25 D26 D27 D28 D29 1 -0.10435 0.01229 -0.10548 0.01322 -0.10455 D30 D31 D32 D33 D34 1 0.05822 0.05797 -0.00010 0.00490 -0.00647 D35 D36 D37 D38 D39 1 0.00658 0.01158 0.00021 -0.00552 -0.00052 D40 D41 D42 1 -0.01189 -0.05865 -0.05772 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05335 0.23319 0.00000 -0.20504 2 R2 0.00408 -0.00260 0.00000 -0.05848 3 R3 0.00300 -0.00432 -0.02655 0.00022 4 R4 -0.05514 -0.23449 -0.00856 0.01098 5 R5 0.00000 0.00003 0.00000 0.01222 6 R6 0.57658 0.55457 0.01099 0.01983 7 R7 -0.00408 0.00260 0.00000 0.02074 8 R8 -0.00300 0.00430 0.00000 0.02118 9 R9 -0.05335 -0.23319 0.00000 0.02426 10 R10 -0.00300 0.00432 0.00059 0.02632 11 R11 -0.00408 0.00260 0.00023 0.02659 12 R12 0.05514 0.23449 0.00000 0.02688 13 R13 0.00000 -0.00003 -0.01390 0.02979 14 R14 0.00300 -0.00430 0.00000 0.03001 15 R15 0.00408 -0.00260 0.00644 0.05196 16 R16 -0.57658 -0.55457 0.00000 0.05655 17 A1 -0.02838 -0.02718 0.00068 0.05987 18 A2 -0.01105 -0.02505 0.00000 0.06120 19 A3 -0.01981 0.01028 0.00072 0.06195 20 A4 -0.00041 -0.00006 0.00000 0.07041 21 A5 -0.00968 -0.00320 0.00685 0.07325 22 A6 0.00996 0.00317 -0.00114 0.07650 23 A7 -0.11105 -0.10301 -0.01834 0.08856 24 A8 0.03046 0.02797 0.00000 0.11531 25 A9 0.01329 0.02713 0.00270 0.12468 26 A10 -0.03611 0.01160 0.00000 0.13683 27 A11 -0.00495 -0.01549 -0.00770 0.14788 28 A12 0.02019 -0.00979 0.00000 0.28547 29 A13 -0.10815 -0.10066 0.00000 0.31818 30 A14 -0.00427 -0.01445 0.00587 0.32774 31 A15 -0.03826 0.01022 -0.00032 0.35018 32 A16 0.01105 0.02505 0.00000 0.35160 33 A17 0.02838 0.02718 0.00000 0.35208 34 A18 0.01981 -0.01028 -0.00010 0.35434 35 A19 0.00041 0.00006 -0.00120 0.35716 36 A20 0.00968 0.00320 0.00000 0.35782 37 A21 -0.00996 -0.00317 -0.00409 0.35886 38 A22 -0.01329 -0.02713 0.00000 0.35931 39 A23 -0.03046 -0.02797 0.00451 0.37649 40 A24 -0.02019 0.00979 0.00000 0.39810 41 A25 0.10815 0.10066 -0.00728 0.44838 42 A26 0.03826 -0.01022 0.04546 0.71647 43 A27 0.00427 0.01445 0.000001000.00000 44 A28 0.11105 0.10301 0.000001000.00000 45 A29 0.00495 0.01549 0.000001000.00000 46 A30 0.03611 -0.01160 0.000001000.00000 47 D1 0.17063 0.10460 0.000001000.00000 48 D2 0.16922 0.10435 0.000001000.00000 49 D3 -0.00325 -0.01310 0.000001000.00000 50 D4 -0.00466 -0.01335 0.000001000.00000 51 D5 0.06324 0.05865 0.000001000.00000 52 D6 0.17169 0.10548 0.000001000.00000 53 D7 -0.00254 -0.01229 0.000001000.00000 54 D8 0.06100 0.05772 0.000001000.00000 55 D9 0.16945 0.10455 0.000001000.00000 56 D10 -0.00478 -0.01322 0.000001000.00000 57 D11 0.00043 0.00010 0.000001000.00000 58 D12 -0.00853 0.00552 0.000001000.00000 59 D13 0.00139 -0.00658 0.000001000.00000 60 D14 -0.00152 0.00647 0.000001000.00000 61 D15 -0.01049 0.01189 0.000001000.00000 62 D16 -0.00056 -0.00021 0.000001000.00000 63 D17 0.00950 -0.00490 0.000001000.00000 64 D18 0.00053 0.00052 0.000001000.00000 65 D19 0.01045 -0.01158 0.000001000.00000 66 D20 -0.06254 -0.05822 0.000001000.00000 67 D21 -0.06113 -0.05797 0.000001000.00000 68 D22 0.00325 0.01310 0.000001000.00000 69 D23 0.00466 0.01335 0.000001000.00000 70 D24 -0.17063 -0.10460 0.000001000.00000 71 D25 -0.16922 -0.10435 0.000001000.00000 72 D26 0.00254 0.01229 0.000001000.00000 73 D27 -0.17169 -0.10548 0.000001000.00000 74 D28 0.00478 0.01322 0.000001000.00000 75 D29 -0.16945 -0.10455 0.000001000.00000 76 D30 0.06254 0.05822 0.000001000.00000 77 D31 0.06113 0.05797 0.000001000.00000 78 D32 -0.00043 -0.00010 0.000001000.00000 79 D33 -0.00950 0.00490 0.000001000.00000 80 D34 0.00152 -0.00647 0.000001000.00000 81 D35 -0.00139 0.00658 0.000001000.00000 82 D36 -0.01045 0.01158 0.000001000.00000 83 D37 0.00056 0.00021 0.000001000.00000 84 D38 0.00853 -0.00552 0.000001000.00000 85 D39 -0.00053 -0.00052 0.000001000.00000 86 D40 0.01049 -0.01189 0.000001000.00000 87 D41 -0.06324 -0.05865 0.000001000.00000 88 D42 -0.06100 -0.05772 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.84834755D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.04715179 RMS(Int)= 0.00122208 Iteration 2 RMS(Cart)= 0.00172213 RMS(Int)= 0.00028490 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00028490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59929 -0.00396 0.00000 0.01471 0.01472 2.61401 R2 2.03012 -0.00122 0.00000 -0.00182 -0.00182 2.02831 R3 2.03217 -0.00110 0.00000 -0.00115 -0.00115 2.03101 R4 2.61806 -0.01208 0.00000 -0.01917 -0.01918 2.59887 R5 2.04215 -0.00656 0.00000 -0.00013 -0.00013 2.04202 R6 4.40027 0.00896 0.00000 -0.08097 -0.08097 4.31929 R7 2.02981 -0.00130 0.00000 -0.00115 -0.00115 2.02867 R8 2.03220 -0.00095 0.00000 -0.00088 -0.00087 2.03133 R9 2.59929 -0.00396 0.00000 0.01470 0.01472 2.61401 R10 2.03217 -0.00110 0.00000 -0.00115 -0.00115 2.03101 R11 2.03012 -0.00122 0.00000 -0.00182 -0.00182 2.02831 R12 2.61806 -0.01208 0.00000 -0.01917 -0.01918 2.59887 R13 2.04215 -0.00656 0.00000 -0.00013 -0.00013 2.04202 R14 2.03220 -0.00095 0.00000 -0.00088 -0.00087 2.03133 R15 2.02981 -0.00130 0.00000 -0.00115 -0.00115 2.02867 R16 4.40027 0.00896 0.00000 -0.08097 -0.08097 4.31929 A1 2.11403 -0.00034 0.00000 0.00402 0.00402 2.11805 A2 2.08232 -0.00119 0.00000 -0.01186 -0.01117 2.07116 A3 2.01971 0.00139 0.00000 0.00474 0.00402 2.02373 A4 2.09594 0.00952 0.00000 -0.00926 -0.00956 2.08639 A5 2.05520 -0.00390 0.00000 0.01700 0.01652 2.07172 A6 2.08561 -0.00726 0.00000 -0.02089 -0.02109 2.06453 A7 1.63991 0.00738 0.00000 0.02263 0.02275 1.66266 A8 2.12176 -0.00209 0.00000 -0.00905 -0.00920 2.11256 A9 2.06467 0.00112 0.00000 0.01237 0.01259 2.07726 A10 1.73256 0.00308 0.00000 0.00587 0.00587 1.73843 A11 1.70783 -0.01139 0.00000 -0.03949 -0.03950 1.66833 A12 2.02008 0.00113 0.00000 0.00062 0.00051 2.02060 A13 1.60433 0.00998 0.00000 0.06589 0.06606 1.67039 A14 1.71086 -0.01065 0.00000 -0.04024 -0.04018 1.67068 A15 1.74250 0.00051 0.00000 -0.02032 -0.02080 1.72170 A16 2.08232 -0.00119 0.00000 -0.01187 -0.01117 2.07116 A17 2.11403 -0.00034 0.00000 0.00402 0.00402 2.11805 A18 2.01971 0.00139 0.00000 0.00474 0.00402 2.02373 A19 2.09594 0.00952 0.00000 -0.00925 -0.00956 2.08639 A20 2.05520 -0.00390 0.00000 0.01699 0.01652 2.07172 A21 2.08561 -0.00726 0.00000 -0.02090 -0.02109 2.06453 A22 2.06467 0.00112 0.00000 0.01236 0.01259 2.07726 A23 2.12176 -0.00209 0.00000 -0.00904 -0.00920 2.11256 A24 2.02008 0.00113 0.00000 0.00062 0.00051 2.02060 A25 1.60433 0.00998 0.00000 0.06590 0.06606 1.67039 A26 1.74250 0.00051 0.00000 -0.02031 -0.02080 1.72170 A27 1.71086 -0.01065 0.00000 -0.04025 -0.04018 1.67068 A28 1.63991 0.00738 0.00000 0.02262 0.02275 1.66266 A29 1.70783 -0.01139 0.00000 -0.03947 -0.03950 1.66833 A30 1.73256 0.00308 0.00000 0.00586 0.00587 1.73843 D1 -3.00898 -0.00841 0.00000 -0.05124 -0.05129 -3.06028 D2 0.45671 -0.00145 0.00000 -0.00294 -0.00258 0.45413 D3 -0.26917 -0.00849 0.00000 -0.05913 -0.05929 -0.32846 D4 -3.08666 -0.00153 0.00000 -0.01084 -0.01058 -3.09724 D5 -1.48107 0.01707 0.00000 0.08298 0.08260 -1.39847 D6 2.99717 0.00906 0.00000 0.06327 0.06303 3.06020 D7 0.28373 0.00833 0.00000 0.05250 0.05226 0.33599 D8 1.33079 0.01069 0.00000 0.04088 0.04104 1.37183 D9 -0.47415 0.00268 0.00000 0.02118 0.02147 -0.45268 D10 3.09559 0.00195 0.00000 0.01041 0.01070 3.10629 D11 -0.02185 0.00153 0.00000 0.01632 0.01635 -0.00550 D12 2.07180 0.00086 0.00000 0.01142 0.01082 2.08263 D13 -2.15212 -0.00045 0.00000 0.00034 0.00045 -2.15167 D14 2.12295 0.00172 0.00000 0.01351 0.01371 2.13666 D15 -2.06658 0.00105 0.00000 0.00861 0.00819 -2.05840 D16 -0.00732 -0.00026 0.00000 -0.00247 -0.00218 -0.00950 D17 -2.10384 0.00071 0.00000 0.00542 0.00570 -2.09815 D18 -0.01019 0.00004 0.00000 0.00052 0.00017 -0.01002 D19 2.04908 -0.00126 0.00000 -0.01056 -0.01020 2.03887 D20 1.48162 -0.01520 0.00000 -0.06922 -0.06962 1.41200 D21 -1.33586 -0.00824 0.00000 -0.02093 -0.02092 -1.35678 D22 -0.26917 -0.00849 0.00000 -0.05912 -0.05929 -0.32846 D23 -3.08666 -0.00153 0.00000 -0.01084 -0.01058 -3.09724 D24 -3.00898 -0.00841 0.00000 -0.05123 -0.05129 -3.06028 D25 0.45671 -0.00145 0.00000 -0.00294 -0.00258 0.45413 D26 0.28373 0.00833 0.00000 0.05249 0.05226 0.33599 D27 2.99717 0.00906 0.00000 0.06327 0.06303 3.06020 D28 3.09559 0.00195 0.00000 0.01041 0.01070 3.10629 D29 -0.47415 0.00268 0.00000 0.02118 0.02147 -0.45268 D30 1.48162 -0.01520 0.00000 -0.06923 -0.06962 1.41200 D31 -1.33586 -0.00824 0.00000 -0.02094 -0.02092 -1.35678 D32 -0.02185 0.00153 0.00000 0.01631 0.01635 -0.00550 D33 -2.10384 0.00071 0.00000 0.00541 0.00570 -2.09815 D34 2.12295 0.00172 0.00000 0.01350 0.01371 2.13666 D35 -2.15212 -0.00045 0.00000 0.00033 0.00045 -2.15167 D36 2.04908 -0.00126 0.00000 -0.01057 -0.01020 2.03887 D37 -0.00732 -0.00026 0.00000 -0.00248 -0.00218 -0.00950 D38 2.07180 0.00086 0.00000 0.01141 0.01082 2.08263 D39 -0.01019 0.00004 0.00000 0.00051 0.00017 -0.01002 D40 -2.06658 0.00105 0.00000 0.00861 0.00819 -2.05840 D41 -1.48107 0.01707 0.00000 0.08296 0.08260 -1.39847 D42 1.33079 0.01069 0.00000 0.04088 0.04104 1.37183 Item Value Threshold Converged? Maximum Force 0.017070 0.000450 NO RMS Force 0.006553 0.000300 NO Maximum Displacement 0.190815 0.001800 NO RMS Displacement 0.047106 0.001200 NO Predicted change in Energy=-1.190834D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048697 -0.513501 0.193227 2 6 0 0.021861 0.271614 1.329917 3 6 0 1.201318 0.341285 2.033749 4 6 0 0.906578 -1.640603 3.133541 5 6 0 -0.316495 -1.936190 2.558940 6 6 0 -0.358506 -2.488989 1.300368 7 1 0 -0.930034 -0.531766 -0.419113 8 1 0 -0.895060 0.529389 1.840298 9 1 0 -1.198003 -1.430089 2.925663 10 1 0 0.522284 -2.966498 0.910915 11 1 0 -1.288787 -2.796295 0.861512 12 1 0 0.866104 -0.803998 -0.290374 13 1 0 1.305633 0.999417 2.875434 14 1 0 2.116451 0.055981 1.547319 15 1 0 1.788398 -2.113216 2.740919 16 1 0 0.977155 -1.277971 4.141293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383274 0.000000 3 C 2.383426 1.375265 0.000000 4 C 3.290646 2.773510 2.285672 0.000000 5 C 2.773510 2.549389 2.786840 1.383274 0.000000 6 C 2.285672 2.786840 3.313812 2.383426 1.375265 7 H 1.073335 2.147237 3.364730 4.150182 3.349274 8 H 2.125275 1.080593 2.113671 3.102780 2.632540 9 H 3.102780 2.632540 3.112880 2.125275 1.080593 10 H 2.618833 3.303234 3.558549 2.616437 2.116854 11 H 2.682456 3.368867 4.173628 3.364129 2.136912 12 H 1.074765 2.120149 2.612583 3.524874 3.286182 13 H 3.364129 2.136912 1.073524 2.682456 3.368867 14 H 2.616437 2.116854 1.074933 2.618833 3.303234 15 H 3.524874 3.286182 2.620940 1.074765 2.120149 16 H 4.150182 3.349274 2.667204 1.073335 2.147237 6 7 8 9 10 6 C 0.000000 7 H 2.667204 0.000000 8 H 3.112880 2.496440 0.000000 9 H 2.113671 3.473660 2.260386 0.000000 10 H 1.074933 3.131473 3.885079 3.062539 0.000000 11 H 1.073524 2.626174 3.489014 2.476990 1.819722 12 H 2.620940 1.821207 3.069102 3.872392 2.497542 13 H 4.173628 4.265766 2.476990 3.489014 4.494602 14 H 3.558549 3.673332 3.062539 3.885079 3.475882 15 H 2.612583 4.458324 3.872392 3.069102 2.383285 16 H 3.364730 4.999149 3.473660 2.496440 3.673332 11 12 13 14 15 11 H 0.000000 12 H 3.152720 0.000000 13 H 5.019395 3.669855 0.000000 14 H 4.494602 2.383285 1.819722 0.000000 15 H 3.669855 3.428326 3.152720 2.497542 0.000000 16 H 4.265766 4.458324 2.626174 3.131473 1.821207 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 -1.191675 1.134460 -0.207911 2 6 0 0.001142 1.274694 0.478360 3 6 0 1.191675 1.151194 -0.198939 4 6 0 1.191675 -1.134460 -0.207911 5 6 0 -0.001142 -1.274694 0.478360 6 6 0 -1.191675 -1.151194 -0.198939 7 1 0 -2.136306 1.297717 0.274859 8 1 0 0.003809 1.130187 1.549243 9 1 0 -0.003809 -1.130187 1.549243 10 1 0 -1.196938 -1.260070 -1.268330 11 1 0 -2.129312 -1.328386 0.292887 12 1 0 -1.186220 1.237431 -1.277719 13 1 0 2.129312 1.328386 0.292887 14 1 0 1.196938 1.260070 -1.268330 15 1 0 1.186220 -1.237431 -1.277719 16 1 0 2.136306 -1.297717 0.274859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5377347 3.6972668 2.4096731 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 228.6151352026 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) = -231.583879049 A.U. after 12 cycles Convg = 0.8130D-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 -0.008326184 -0.001503319 0.010964942 2 6 0.012857333 0.006532912 -0.019795314 3 6 -0.005737497 -0.004075722 0.008007749 4 6 -0.010055856 0.009311035 -0.001999910 5 6 0.014974930 -0.018354581 0.006221351 6 6 -0.005419461 0.008814606 -0.002566432 7 1 -0.000718911 -0.002195822 0.002174054 8 1 0.004392213 0.009193371 -0.008192305 9 1 0.001929294 -0.011878412 0.005109268 10 1 -0.001279734 -0.000783092 0.000127355 11 1 0.000182744 0.003621986 -0.001640898 12 1 -0.001064222 0.000802748 -0.001115176 13 1 -0.000965964 -0.003289316 0.002022880 14 1 -0.000143453 0.001387587 0.000566742 15 1 -0.000150371 -0.000286853 0.001707540 16 1 -0.000474858 0.002702872 -0.001591846 ------------------------------------------------------------------- Cartesian Forces: Max 0.019795314 RMS 0.006792873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012324525 RMS 0.004750366 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 --- -0.20485 -0.05751 0.00991 0.01043 0.01218 Eigenvalues --- 0.01808 0.02071 0.02102 0.02419 0.02627 Eigenvalues --- 0.02650 0.02661 0.02990 0.03329 0.05349 Eigenvalues --- 0.05625 0.05966 0.06112 0.06699 0.07000 Eigenvalues --- 0.07252 0.08059 0.08129 0.11330 0.12441 Eigenvalues --- 0.13563 0.14724 0.28426 0.31812 0.32680 Eigenvalues --- 0.35020 0.35160 0.35206 0.35429 0.35732 Eigenvalues --- 0.35781 0.35879 0.35929 0.38193 0.39750 Eigenvalues --- 0.44857 0.706081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23408 -0.00260 -0.00429 -0.23342 0.00000 R6 R7 R8 R9 R10 1 0.55741 0.00260 0.00430 -0.23408 0.00429 R11 R12 R13 R14 R15 1 0.00260 0.23342 0.00000 -0.00430 -0.00260 R16 A1 A2 A3 A4 1 -0.55741 -0.02762 -0.02511 0.00988 0.00081 A5 A6 A7 A8 A9 1 -0.00307 0.00236 -0.09822 0.02809 0.02496 A10 A11 A12 A13 A14 1 0.00793 -0.01508 -0.00957 -0.09940 -0.01526 A15 A16 A17 A18 A19 1 0.00877 0.02511 0.02762 -0.00988 -0.00081 A20 A21 A22 A23 A24 1 0.00307 -0.00236 -0.02496 -0.02809 0.00957 A25 A26 A27 A28 A29 1 0.09940 -0.00877 0.01526 0.09822 0.01508 A30 D1 D2 D3 D4 1 -0.00793 0.10423 0.10344 -0.01268 -0.01346 D5 D6 D7 D8 D9 1 0.05667 0.10357 -0.01290 0.05630 0.10320 D10 D11 D12 D13 D14 1 -0.01327 0.00056 0.00642 -0.00547 0.00585 D15 D16 D17 D18 D19 1 0.01171 -0.00018 -0.00611 -0.00024 -0.01214 D20 D21 D22 D23 D24 1 -0.05691 -0.05613 0.01268 0.01346 -0.10423 D25 D26 D27 D28 D29 1 -0.10344 0.01290 -0.10357 0.01327 -0.10320 D30 D31 D32 D33 D34 1 0.05691 0.05613 -0.00056 0.00611 -0.00585 D35 D36 D37 D38 D39 1 0.00547 0.01214 0.00018 -0.00642 0.00024 D40 D41 D42 1 -0.01171 -0.05667 -0.05630 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05454 0.23408 0.00000 -0.20485 2 R2 0.00409 -0.00260 0.00000 -0.05751 3 R3 0.00300 -0.00429 -0.00758 0.00991 4 R4 -0.05390 -0.23342 -0.02157 0.01043 5 R5 0.00000 0.00000 0.00000 0.01218 6 R6 0.57721 0.55741 -0.00728 0.01808 7 R7 -0.00408 0.00260 0.00000 0.02071 8 R8 -0.00300 0.00430 0.00000 0.02102 9 R9 -0.05454 -0.23408 0.00000 0.02419 10 R10 -0.00300 0.00429 0.00066 0.02627 11 R11 -0.00409 0.00260 -0.00085 0.02650 12 R12 0.05390 0.23342 0.00000 0.02661 13 R13 0.00000 0.00000 0.00000 0.02990 14 R14 0.00300 -0.00430 -0.01483 0.03329 15 R15 0.00408 -0.00260 -0.00267 0.05349 16 R16 -0.57721 -0.55741 0.00000 0.05625 17 A1 -0.03100 -0.02762 0.00046 0.05966 18 A2 -0.01115 -0.02511 0.00000 0.06112 19 A3 -0.01892 0.00988 -0.00286 0.06699 20 A4 0.00089 0.00081 0.00000 0.07000 21 A5 -0.00998 -0.00307 0.00654 0.07252 22 A6 0.00918 0.00236 -0.00320 0.08059 23 A7 -0.10868 -0.09822 -0.00990 0.08129 24 A8 0.03159 0.02809 0.00000 0.11330 25 A9 0.01107 0.02496 0.00148 0.12441 26 A10 -0.03808 0.00793 0.00000 0.13563 27 A11 -0.00450 -0.01508 -0.00349 0.14724 28 A12 0.01930 -0.00957 0.00000 0.28426 29 A13 -0.10979 -0.09940 0.00000 0.31812 30 A14 -0.00450 -0.01526 0.00385 0.32680 31 A15 -0.03719 0.00877 0.00025 0.35020 32 A16 0.01115 0.02511 0.00000 0.35160 33 A17 0.03100 0.02762 0.00000 0.35206 34 A18 0.01892 -0.00988 -0.00022 0.35429 35 A19 -0.00089 -0.00081 0.00072 0.35732 36 A20 0.00998 0.00307 0.00000 0.35781 37 A21 -0.00918 -0.00236 -0.00257 0.35879 38 A22 -0.01107 -0.02496 0.00000 0.35929 39 A23 -0.03159 -0.02809 -0.00603 0.38193 40 A24 -0.01930 0.00957 0.00000 0.39750 41 A25 0.10979 0.09940 -0.00074 0.44857 42 A26 0.03719 -0.00877 0.03081 0.70608 43 A27 0.00450 0.01526 0.000001000.00000 44 A28 0.10868 0.09822 0.000001000.00000 45 A29 0.00450 0.01508 0.000001000.00000 46 A30 0.03808 -0.00793 0.000001000.00000 47 D1 0.17110 0.10423 0.000001000.00000 48 D2 0.16891 0.10344 0.000001000.00000 49 D3 -0.00300 -0.01268 0.000001000.00000 50 D4 -0.00520 -0.01346 0.000001000.00000 51 D5 0.06276 0.05667 0.000001000.00000 52 D6 0.17046 0.10357 0.000001000.00000 53 D7 -0.00316 -0.01290 0.000001000.00000 54 D8 0.06090 0.05630 0.000001000.00000 55 D9 0.16860 0.10320 0.000001000.00000 56 D10 -0.00502 -0.01327 0.000001000.00000 57 D11 0.00061 0.00056 0.000001000.00000 58 D12 -0.00770 0.00642 0.000001000.00000 59 D13 0.00364 -0.00547 0.000001000.00000 60 D14 -0.00323 0.00585 0.000001000.00000 61 D15 -0.01154 0.01171 0.000001000.00000 62 D16 -0.00019 -0.00018 0.000001000.00000 63 D17 0.00809 -0.00611 0.000001000.00000 64 D18 -0.00021 -0.00024 0.000001000.00000 65 D19 0.01113 -0.01214 0.000001000.00000 66 D20 -0.06281 -0.05691 0.000001000.00000 67 D21 -0.06061 -0.05613 0.000001000.00000 68 D22 0.00300 0.01268 0.000001000.00000 69 D23 0.00520 0.01346 0.000001000.00000 70 D24 -0.17110 -0.10423 0.000001000.00000 71 D25 -0.16891 -0.10344 0.000001000.00000 72 D26 0.00316 0.01290 0.000001000.00000 73 D27 -0.17046 -0.10357 0.000001000.00000 74 D28 0.00502 0.01327 0.000001000.00000 75 D29 -0.16860 -0.10320 0.000001000.00000 76 D30 0.06281 0.05691 0.000001000.00000 77 D31 0.06061 0.05613 0.000001000.00000 78 D32 -0.00061 -0.00056 0.000001000.00000 79 D33 -0.00809 0.00611 0.000001000.00000 80 D34 0.00323 -0.00585 0.000001000.00000 81 D35 -0.00364 0.00547 0.000001000.00000 82 D36 -0.01113 0.01214 0.000001000.00000 83 D37 0.00019 0.00018 0.000001000.00000 84 D38 0.00770 -0.00642 0.000001000.00000 85 D39 0.00021 0.00024 0.000001000.00000 86 D40 0.01154 -0.01171 0.000001000.00000 87 D41 -0.06276 -0.05667 0.000001000.00000 88 D42 -0.06090 -0.05630 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.75116195D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.04420768 RMS(Int)= 0.00108973 Iteration 2 RMS(Cart)= 0.00156382 RMS(Int)= 0.00036014 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00036014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61401 -0.00754 0.00000 -0.01672 -0.01691 2.59710 R2 2.02831 -0.00061 0.00000 -0.00084 -0.00084 2.02747 R3 2.03101 -0.00062 0.00000 -0.00079 -0.00079 2.03022 R4 2.59887 -0.00010 0.00000 0.01508 0.01527 2.61414 R5 2.04202 -0.00540 0.00000 -0.00295 -0.00295 2.03908 R6 4.31929 0.00428 0.00000 -0.08395 -0.08394 4.23535 R7 2.02867 -0.00052 0.00000 -0.00140 -0.00140 2.02726 R8 2.03133 -0.00075 0.00000 -0.00109 -0.00110 2.03023 R9 2.61401 -0.00754 0.00000 -0.01672 -0.01691 2.59710 R10 2.03101 -0.00062 0.00000 -0.00079 -0.00079 2.03022 R11 2.02831 -0.00061 0.00000 -0.00084 -0.00084 2.02747 R12 2.59887 -0.00010 0.00000 0.01509 0.01527 2.61414 R13 2.04202 -0.00540 0.00000 -0.00294 -0.00295 2.03908 R14 2.03133 -0.00075 0.00000 -0.00109 -0.00110 2.03023 R15 2.02867 -0.00052 0.00000 -0.00140 -0.00140 2.02726 R16 4.31929 0.00428 0.00000 -0.08395 -0.08394 4.23535 A1 2.11805 -0.00130 0.00000 -0.00759 -0.00749 2.11056 A2 2.07116 0.00057 0.00000 0.00963 0.00981 2.08097 A3 2.02373 0.00044 0.00000 -0.00172 -0.00183 2.02190 A4 2.08639 0.00954 0.00000 0.01618 0.01575 2.10214 A5 2.07172 -0.00573 0.00000 -0.02394 -0.02397 2.04775 A6 2.06453 -0.00479 0.00000 -0.00160 -0.00155 2.06298 A7 1.66266 0.00573 0.00000 0.05616 0.05544 1.71810 A8 2.11256 -0.00034 0.00000 0.00119 0.00104 2.11360 A9 2.07726 -0.00025 0.00000 -0.00645 -0.00573 2.07154 A10 1.73843 0.00105 0.00000 -0.01405 -0.01374 1.72469 A11 1.66833 -0.00696 0.00000 -0.03544 -0.03546 1.63287 A12 2.02060 0.00052 0.00000 0.00149 0.00097 2.02157 A13 1.67039 0.00540 0.00000 0.02441 0.02316 1.69355 A14 1.67068 -0.00775 0.00000 -0.03453 -0.03409 1.63658 A15 1.72170 0.00270 0.00000 0.00793 0.00843 1.73014 A16 2.07116 0.00057 0.00000 0.00964 0.00981 2.08097 A17 2.11805 -0.00130 0.00000 -0.00760 -0.00749 2.11056 A18 2.02373 0.00044 0.00000 -0.00172 -0.00183 2.02190 A19 2.08639 0.00954 0.00000 0.01617 0.01575 2.10214 A20 2.07172 -0.00573 0.00000 -0.02394 -0.02397 2.04775 A21 2.06453 -0.00479 0.00000 -0.00160 -0.00155 2.06298 A22 2.07726 -0.00025 0.00000 -0.00645 -0.00573 2.07154 A23 2.11256 -0.00034 0.00000 0.00119 0.00104 2.11360 A24 2.02060 0.00052 0.00000 0.00149 0.00097 2.02157 A25 1.67039 0.00540 0.00000 0.02440 0.02316 1.69355 A26 1.72170 0.00270 0.00000 0.00793 0.00843 1.73014 A27 1.67068 -0.00775 0.00000 -0.03453 -0.03409 1.63658 A28 1.66266 0.00573 0.00000 0.05617 0.05544 1.71810 A29 1.66833 -0.00696 0.00000 -0.03544 -0.03546 1.63287 A30 1.73843 0.00105 0.00000 -0.01405 -0.01374 1.72469 D1 -3.06028 -0.00589 0.00000 -0.05563 -0.05590 -3.11617 D2 0.45413 -0.00193 0.00000 -0.02755 -0.02772 0.42641 D3 -0.32846 -0.00656 0.00000 -0.05503 -0.05489 -0.38335 D4 -3.09724 -0.00260 0.00000 -0.02695 -0.02671 -3.12395 D5 -1.39847 0.01089 0.00000 0.06872 0.06949 -1.32898 D6 3.06020 0.00601 0.00000 0.04893 0.04932 3.10952 D7 0.33599 0.00609 0.00000 0.05890 0.05912 0.39511 D8 1.37183 0.00673 0.00000 0.03600 0.03637 1.40821 D9 -0.45268 0.00185 0.00000 0.01621 0.01620 -0.43649 D10 3.10629 0.00193 0.00000 0.02618 0.02600 3.13229 D11 -0.00550 -0.00065 0.00000 -0.01312 -0.01291 -0.01841 D12 2.08263 -0.00047 0.00000 -0.00504 -0.00523 2.07740 D13 -2.15167 -0.00122 0.00000 -0.01300 -0.01310 -2.16476 D14 2.13666 0.00073 0.00000 -0.00033 -0.00017 2.13649 D15 -2.05840 0.00091 0.00000 0.00776 0.00751 -2.05089 D16 -0.00950 0.00015 0.00000 -0.00020 -0.00036 -0.00986 D17 -2.09815 -0.00021 0.00000 -0.01011 -0.00946 -2.10761 D18 -0.01002 -0.00003 0.00000 -0.00203 -0.00178 -0.01180 D19 2.03887 -0.00078 0.00000 -0.00999 -0.00964 2.02923 D20 1.41200 -0.01232 0.00000 -0.07913 -0.07910 1.33290 D21 -1.35678 -0.00836 0.00000 -0.05104 -0.05092 -1.40770 D22 -0.32846 -0.00656 0.00000 -0.05504 -0.05489 -0.38335 D23 -3.09724 -0.00260 0.00000 -0.02695 -0.02671 -3.12395 D24 -3.06028 -0.00589 0.00000 -0.05563 -0.05590 -3.11617 D25 0.45413 -0.00193 0.00000 -0.02755 -0.02772 0.42641 D26 0.33599 0.00609 0.00000 0.05891 0.05912 0.39511 D27 3.06020 0.00601 0.00000 0.04893 0.04932 3.10952 D28 3.10629 0.00193 0.00000 0.02618 0.02600 3.13229 D29 -0.45268 0.00185 0.00000 0.01621 0.01620 -0.43649 D30 1.41200 -0.01232 0.00000 -0.07912 -0.07910 1.33290 D31 -1.35678 -0.00836 0.00000 -0.05104 -0.05092 -1.40770 D32 -0.00550 -0.00065 0.00000 -0.01312 -0.01291 -0.01841 D33 -2.09815 -0.00021 0.00000 -0.01011 -0.00946 -2.10761 D34 2.13666 0.00073 0.00000 -0.00032 -0.00017 2.13649 D35 -2.15167 -0.00122 0.00000 -0.01299 -0.01310 -2.16476 D36 2.03887 -0.00078 0.00000 -0.00998 -0.00964 2.02923 D37 -0.00950 0.00015 0.00000 -0.00020 -0.00036 -0.00986 D38 2.08263 -0.00047 0.00000 -0.00503 -0.00523 2.07740 D39 -0.01002 -0.00003 0.00000 -0.00202 -0.00178 -0.01180 D40 -2.05840 0.00091 0.00000 0.00776 0.00751 -2.05089 D41 -1.39847 0.01089 0.00000 0.06873 0.06949 -1.32898 D42 1.37183 0.00673 0.00000 0.03600 0.03637 1.40821 Item Value Threshold Converged? Maximum Force 0.012325 0.000450 NO RMS Force 0.004750 0.000300 NO Maximum Displacement 0.151755 0.001800 NO RMS Displacement 0.044374 0.001200 NO Predicted change in Energy=-8.930988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056550 -0.527421 0.187648 2 6 0 0.032337 0.285429 1.292247 3 6 0 1.188838 0.313262 2.050779 4 6 0 0.915532 -1.627150 3.138583 5 6 0 -0.294566 -1.963770 2.580804 6 6 0 -0.358553 -2.455645 1.289447 7 1 0 -0.941075 -0.537928 -0.419476 8 1 0 -0.891655 0.588357 1.759993 9 1 0 -1.176697 -1.499553 2.993916 10 1 0 0.517806 -2.911642 0.867204 11 1 0 -1.294024 -2.749101 0.853972 12 1 0 0.844963 -0.860782 -0.292321 13 1 0 1.280402 0.965165 2.897832 14 1 0 2.111820 0.004994 1.595473 15 1 0 1.815077 -2.058784 2.740165 16 1 0 0.976567 -1.266869 4.147328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374324 0.000000 3 C 2.393533 1.383344 0.000000 4 C 3.295810 2.801240 2.241253 0.000000 5 C 2.801240 2.612688 2.768806 1.374324 0.000000 6 C 2.241253 2.768806 3.262039 2.393533 1.383344 7 H 1.072891 2.134349 3.370937 4.158506 3.384181 8 H 2.101102 1.079034 2.118652 3.174100 2.746561 9 H 3.174100 2.746561 3.125950 2.101102 1.079034 10 H 2.544836 3.261534 3.500163 2.639558 2.120103 11 H 2.628914 3.340612 4.120075 3.370512 2.144204 12 H 1.074349 2.117785 2.643246 3.516162 3.281761 13 H 3.370512 2.144204 1.072781 2.628914 3.340612 14 H 2.639558 2.120103 1.074350 2.544836 3.261534 15 H 3.516162 3.281761 2.548338 1.074349 2.117785 16 H 4.158506 3.384181 2.633892 1.072891 2.134349 6 7 8 9 10 6 C 0.000000 7 H 2.633892 0.000000 8 H 3.125950 2.453782 0.000000 9 H 2.118652 3.554080 2.441963 0.000000 10 H 1.074350 3.068940 3.877325 3.064024 0.000000 11 H 1.072781 2.575952 3.481580 2.480826 1.819154 12 H 2.548338 1.819432 3.054151 3.910817 2.378561 13 H 4.120075 4.266003 2.480826 3.481580 4.442368 14 H 3.500163 3.697966 3.064024 3.877325 3.402650 15 H 2.643246 4.460124 3.910817 3.054151 2.432748 16 H 3.370937 5.006436 3.554080 2.453782 3.697966 11 12 13 14 15 11 H 0.000000 12 H 3.074898 0.000000 13 H 4.959919 3.701455 0.000000 14 H 4.442368 2.432748 1.819154 0.000000 15 H 3.701455 3.401808 3.074898 2.378561 0.000000 16 H 4.266003 4.460124 2.575952 3.068940 1.819432 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 -0.571284 1.545712 -0.205851 2 6 0 0.571284 1.174806 0.461780 3 6 0 1.563692 0.463778 -0.188763 4 6 0 0.571284 -1.545712 -0.205851 5 6 0 -0.571284 -1.174806 0.461780 6 6 0 -1.563692 -0.463778 -0.188763 7 1 0 -1.335531 2.117181 0.284501 8 1 0 0.516476 1.106367 1.537245 9 1 0 -0.516476 -1.106367 1.537245 10 1 0 -1.620115 -0.519358 -1.260190 11 1 0 -2.472347 -0.194165 0.313746 12 1 0 -0.555578 1.607609 -1.278300 13 1 0 2.472347 0.194165 0.313746 14 1 0 1.620115 0.519358 -1.260190 15 1 0 0.555578 -1.607609 -1.278300 16 1 0 1.335531 -2.117181 0.284501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5291369 3.7354355 2.4103090 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 228.9077826276 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) = -231.591941004 A.U. after 12 cycles Convg = 0.8174D-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 -0.005171382 -0.006984290 0.004900144 2 6 0.013659401 0.006472373 -0.003781203 3 6 -0.009020582 -0.003900573 0.002602295 4 6 -0.001307870 0.009736332 -0.001740173 5 6 0.004326485 -0.014111824 -0.004990622 6 6 -0.003153401 0.009071436 0.003335030 7 1 -0.000576175 -0.001510357 0.001082456 8 1 0.003960601 0.008766894 -0.004982696 9 1 -0.000199702 -0.010364324 0.003148483 10 1 -0.001122644 -0.001965014 0.000208261 11 1 -0.000269480 0.001762999 -0.000259996 12 1 -0.000508495 0.001671387 -0.001575407 13 1 -0.000987697 -0.001229016 0.000873129 14 1 0.000573269 0.002198359 0.000059672 15 1 -0.000126189 -0.001401806 0.001884947 16 1 -0.000076137 0.001787424 -0.000764320 ------------------------------------------------------------------- Cartesian Forces: Max 0.014111824 RMS 0.004919201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008597046 RMS 0.003205701 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 --- -0.20460 -0.05670 0.00895 0.01179 0.01215 Eigenvalues --- 0.01802 0.02068 0.02087 0.02410 0.02621 Eigenvalues --- 0.02636 0.02651 0.02980 0.03626 0.05301 Eigenvalues --- 0.05593 0.05954 0.06103 0.06590 0.06966 Eigenvalues --- 0.07259 0.07833 0.08929 0.11233 0.12581 Eigenvalues --- 0.13431 0.14416 0.28318 0.31808 0.32568 Eigenvalues --- 0.35020 0.35159 0.35204 0.35423 0.35741 Eigenvalues --- 0.35779 0.35876 0.35928 0.38700 0.39687 Eigenvalues --- 0.44731 0.694881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23313 -0.00260 -0.00429 -0.23400 0.00003 R6 R7 R8 R9 R10 1 0.56080 0.00260 0.00428 -0.23313 0.00429 R11 R12 R13 R14 R15 1 0.00260 0.23400 -0.00003 -0.00428 -0.00260 R16 A1 A2 A3 A4 1 -0.56080 -0.02820 -0.02364 0.00961 0.00007 A5 A6 A7 A8 A9 1 -0.00196 0.00181 -0.09719 0.02878 0.02499 A10 A11 A12 A13 A14 1 0.00564 -0.01448 -0.00924 -0.09566 -0.01385 A15 A16 A17 A18 A19 1 0.00471 0.02364 0.02820 -0.00961 -0.00007 A20 A21 A22 A23 A24 1 0.00196 -0.00181 -0.02499 -0.02878 0.00924 A25 A26 A27 A28 A29 1 0.09566 -0.00471 0.01385 0.09719 0.01448 A30 D1 D2 D3 D4 1 -0.00564 0.10207 0.10188 -0.01373 -0.01391 D5 D6 D7 D8 D9 1 0.05383 0.10263 -0.01321 0.05317 0.10197 D10 D11 D12 D13 D14 1 -0.01387 0.00024 0.00769 -0.00438 0.00444 D15 D16 D17 D18 D19 1 0.01189 -0.00019 -0.00715 0.00030 -0.01178 D20 D21 D22 D23 D24 1 -0.05334 -0.05316 0.01373 0.01391 -0.10207 D25 D26 D27 D28 D29 1 -0.10188 0.01321 -0.10263 0.01387 -0.10197 D30 D31 D32 D33 D34 1 0.05334 0.05316 -0.00024 0.00715 -0.00444 D35 D36 D37 D38 D39 1 0.00438 0.01178 0.00019 -0.00769 -0.00030 D40 D41 D42 1 -0.01189 -0.05383 -0.05317 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05341 0.23313 0.00000 -0.20460 2 R2 0.00409 -0.00260 0.00000 -0.05670 3 R3 0.00300 -0.00429 -0.01048 0.00895 4 R4 -0.05464 -0.23400 0.01328 0.01179 5 R5 0.00000 0.00003 0.00000 0.01215 6 R6 0.57888 0.56080 -0.00539 0.01802 7 R7 -0.00409 0.00260 0.00000 0.02068 8 R8 -0.00300 0.00428 0.00000 0.02087 9 R9 -0.05341 -0.23313 0.00000 0.02410 10 R10 -0.00300 0.00429 0.00030 0.02621 11 R11 -0.00409 0.00260 0.00000 0.02636 12 R12 0.05464 0.23400 -0.00079 0.02651 13 R13 0.00000 -0.00003 0.00000 0.02980 14 R14 0.00300 -0.00428 -0.01128 0.03626 15 R15 0.00409 -0.00260 0.00055 0.05301 16 R16 -0.57888 -0.56080 0.00000 0.05593 17 A1 -0.03272 -0.02820 0.00065 0.05954 18 A2 -0.00965 -0.02364 0.00000 0.06103 19 A3 -0.01828 0.00961 -0.00143 0.06590 20 A4 -0.00017 0.00007 0.00000 0.06966 21 A5 -0.00870 -0.00196 0.00315 0.07259 22 A6 0.00876 0.00181 -0.00269 0.07833 23 A7 -0.11027 -0.09719 -0.00531 0.08929 24 A8 0.03416 0.02878 0.00000 0.11233 25 A9 0.01116 0.02499 0.00017 0.12581 26 A10 -0.03824 0.00564 0.00000 0.13431 27 A11 -0.00327 -0.01448 -0.00318 0.14416 28 A12 0.01857 -0.00924 0.00000 0.28318 29 A13 -0.10831 -0.09566 0.00000 0.31808 30 A14 -0.00288 -0.01385 0.00226 0.32568 31 A15 -0.03971 0.00471 -0.00020 0.35020 32 A16 0.00965 0.02364 0.00000 0.35159 33 A17 0.03272 0.02820 0.00000 0.35204 34 A18 0.01828 -0.00961 -0.00018 0.35423 35 A19 0.00017 -0.00007 -0.00084 0.35741 36 A20 0.00870 0.00196 0.00000 0.35779 37 A21 -0.00876 -0.00181 -0.00120 0.35876 38 A22 -0.01116 -0.02499 0.00000 0.35928 39 A23 -0.03416 -0.02878 0.00623 0.38700 40 A24 -0.01857 0.00924 0.00000 0.39687 41 A25 0.10831 0.09566 -0.00059 0.44731 42 A26 0.03971 -0.00471 0.01888 0.69488 43 A27 0.00288 0.01385 0.000001000.00000 44 A28 0.11027 0.09719 0.000001000.00000 45 A29 0.00327 0.01448 0.000001000.00000 46 A30 0.03824 -0.00564 0.000001000.00000 47 D1 0.16944 0.10207 0.000001000.00000 48 D2 0.16776 0.10188 0.000001000.00000 49 D3 -0.00417 -0.01373 0.000001000.00000 50 D4 -0.00585 -0.01391 0.000001000.00000 51 D5 0.06107 0.05383 0.000001000.00000 52 D6 0.17005 0.10263 0.000001000.00000 53 D7 -0.00372 -0.01321 0.000001000.00000 54 D8 0.05883 0.05317 0.000001000.00000 55 D9 0.16781 0.10197 0.000001000.00000 56 D10 -0.00596 -0.01387 0.000001000.00000 57 D11 0.00050 0.00024 0.000001000.00000 58 D12 -0.00619 0.00769 0.000001000.00000 59 D13 0.00575 -0.00438 0.000001000.00000 60 D14 -0.00567 0.00444 0.000001000.00000 61 D15 -0.01236 0.01189 0.000001000.00000 62 D16 -0.00042 -0.00019 0.000001000.00000 63 D17 0.00698 -0.00715 0.000001000.00000 64 D18 0.00030 0.00030 0.000001000.00000 65 D19 0.01224 -0.01178 0.000001000.00000 66 D20 -0.06040 -0.05334 0.000001000.00000 67 D21 -0.05872 -0.05316 0.000001000.00000 68 D22 0.00417 0.01373 0.000001000.00000 69 D23 0.00585 0.01391 0.000001000.00000 70 D24 -0.16944 -0.10207 0.000001000.00000 71 D25 -0.16776 -0.10188 0.000001000.00000 72 D26 0.00372 0.01321 0.000001000.00000 73 D27 -0.17005 -0.10263 0.000001000.00000 74 D28 0.00596 0.01387 0.000001000.00000 75 D29 -0.16781 -0.10197 0.000001000.00000 76 D30 0.06040 0.05334 0.000001000.00000 77 D31 0.05872 0.05316 0.000001000.00000 78 D32 -0.00050 -0.00024 0.000001000.00000 79 D33 -0.00698 0.00715 0.000001000.00000 80 D34 0.00567 -0.00444 0.000001000.00000 81 D35 -0.00575 0.00438 0.000001000.00000 82 D36 -0.01224 0.01178 0.000001000.00000 83 D37 0.00042 0.00019 0.000001000.00000 84 D38 0.00619 -0.00769 0.000001000.00000 85 D39 -0.00030 -0.00030 0.000001000.00000 86 D40 0.01236 -0.01189 0.000001000.00000 87 D41 -0.06107 -0.05383 0.000001000.00000 88 D42 -0.05883 -0.05317 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.66982688D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04010453 RMS(Int)= 0.00095228 Iteration 2 RMS(Cart)= 0.00142754 RMS(Int)= 0.00020386 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00020385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59710 0.00183 0.00000 0.01833 0.01847 2.61557 R2 2.02747 -0.00012 0.00000 -0.00040 -0.00040 2.02707 R3 2.03022 -0.00024 0.00000 -0.00055 -0.00055 2.02968 R4 2.61414 -0.00623 0.00000 -0.01723 -0.01737 2.59677 R5 2.03908 -0.00309 0.00000 -0.00097 -0.00097 2.03811 R6 4.23535 0.00270 0.00000 -0.07387 -0.07387 4.16148 R7 2.02726 -0.00014 0.00000 0.00024 0.00024 2.02750 R8 2.03023 -0.00016 0.00000 -0.00043 -0.00042 2.02981 R9 2.59710 0.00183 0.00000 0.01833 0.01847 2.61557 R10 2.03022 -0.00024 0.00000 -0.00055 -0.00055 2.02968 R11 2.02747 -0.00012 0.00000 -0.00040 -0.00040 2.02707 R12 2.61414 -0.00623 0.00000 -0.01723 -0.01737 2.59677 R13 2.03908 -0.00309 0.00000 -0.00097 -0.00097 2.03811 R14 2.03023 -0.00016 0.00000 -0.00043 -0.00042 2.02981 R15 2.02726 -0.00014 0.00000 0.00024 0.00024 2.02750 R16 4.23535 0.00270 0.00000 -0.07387 -0.07387 4.16148 A1 2.11056 -0.00015 0.00000 -0.00157 -0.00199 2.10857 A2 2.08097 -0.00062 0.00000 -0.00759 -0.00725 2.07372 A3 2.02190 0.00015 0.00000 -0.00097 -0.00125 2.02065 A4 2.10214 0.00414 0.00000 -0.00141 -0.00166 2.10047 A5 2.04775 -0.00148 0.00000 0.00337 0.00337 2.05112 A6 2.06298 -0.00322 0.00000 -0.01065 -0.01073 2.05225 A7 1.71810 0.00258 0.00000 0.02240 0.02178 1.73988 A8 2.11360 -0.00142 0.00000 -0.00786 -0.00795 2.10565 A9 2.07154 0.00092 0.00000 0.00610 0.00616 2.07770 A10 1.72469 0.00288 0.00000 0.01321 0.01340 1.73809 A11 1.63287 -0.00465 0.00000 -0.02369 -0.02339 1.60948 A12 2.02157 0.00009 0.00000 -0.00368 -0.00366 2.01791 A13 1.69355 0.00463 0.00000 0.05587 0.05568 1.74923 A14 1.63658 -0.00403 0.00000 -0.02461 -0.02461 1.61197 A15 1.73014 0.00068 0.00000 -0.00824 -0.00818 1.72196 A16 2.08097 -0.00062 0.00000 -0.00759 -0.00725 2.07372 A17 2.11056 -0.00015 0.00000 -0.00157 -0.00199 2.10857 A18 2.02190 0.00015 0.00000 -0.00097 -0.00125 2.02065 A19 2.10214 0.00414 0.00000 -0.00140 -0.00166 2.10047 A20 2.04775 -0.00148 0.00000 0.00336 0.00337 2.05112 A21 2.06298 -0.00322 0.00000 -0.01065 -0.01073 2.05225 A22 2.07154 0.00092 0.00000 0.00610 0.00616 2.07770 A23 2.11360 -0.00142 0.00000 -0.00786 -0.00795 2.10565 A24 2.02157 0.00009 0.00000 -0.00368 -0.00366 2.01791 A25 1.69355 0.00463 0.00000 0.05588 0.05568 1.74923 A26 1.73014 0.00068 0.00000 -0.00824 -0.00818 1.72196 A27 1.63658 -0.00403 0.00000 -0.02461 -0.02461 1.61197 A28 1.71810 0.00258 0.00000 0.02239 0.02178 1.73988 A29 1.63287 -0.00465 0.00000 -0.02368 -0.02339 1.60948 A30 1.72469 0.00288 0.00000 0.01321 0.01340 1.73809 D1 -3.11617 -0.00316 0.00000 -0.03777 -0.03796 3.12905 D2 0.42641 -0.00088 0.00000 -0.01173 -0.01173 0.41468 D3 -0.38335 -0.00484 0.00000 -0.06633 -0.06644 -0.44979 D4 -3.12395 -0.00256 0.00000 -0.04029 -0.04021 3.11903 D5 -1.32898 0.00860 0.00000 0.07846 0.07828 -1.25070 D6 3.10952 0.00383 0.00000 0.05003 0.05012 -3.12355 D7 0.39511 0.00490 0.00000 0.06524 0.06512 0.46023 D8 1.40821 0.00671 0.00000 0.05536 0.05519 1.46340 D9 -0.43649 0.00195 0.00000 0.02693 0.02703 -0.40946 D10 3.13229 0.00301 0.00000 0.04214 0.04203 -3.10886 D11 -0.01841 0.00113 0.00000 0.00925 0.00908 -0.00933 D12 2.07740 0.00046 0.00000 0.00532 0.00491 2.08230 D13 -2.16476 -0.00014 0.00000 -0.00222 -0.00248 -2.16724 D14 2.13649 0.00118 0.00000 0.01106 0.01122 2.14771 D15 -2.05089 0.00051 0.00000 0.00713 0.00705 -2.04384 D16 -0.00986 -0.00009 0.00000 -0.00041 -0.00034 -0.01020 D17 -2.10761 0.00075 0.00000 0.00439 0.00449 -2.10311 D18 -0.01180 0.00008 0.00000 0.00046 0.00032 -0.01148 D19 2.02923 -0.00052 0.00000 -0.00707 -0.00707 2.02216 D20 1.33290 -0.00695 0.00000 -0.06394 -0.06441 1.26849 D21 -1.40770 -0.00467 0.00000 -0.03790 -0.03818 -1.44588 D22 -0.38335 -0.00484 0.00000 -0.06633 -0.06644 -0.44979 D23 -3.12395 -0.00256 0.00000 -0.04029 -0.04021 3.11903 D24 -3.11617 -0.00316 0.00000 -0.03777 -0.03796 3.12905 D25 0.42641 -0.00088 0.00000 -0.01173 -0.01173 0.41468 D26 0.39511 0.00490 0.00000 0.06524 0.06512 0.46023 D27 3.10952 0.00383 0.00000 0.05002 0.05012 -3.12355 D28 3.13229 0.00301 0.00000 0.04214 0.04203 -3.10886 D29 -0.43649 0.00195 0.00000 0.02693 0.02703 -0.40946 D30 1.33290 -0.00695 0.00000 -0.06395 -0.06441 1.26849 D31 -1.40770 -0.00467 0.00000 -0.03791 -0.03818 -1.44588 D32 -0.01841 0.00113 0.00000 0.00924 0.00908 -0.00933 D33 -2.10761 0.00075 0.00000 0.00439 0.00449 -2.10311 D34 2.13649 0.00118 0.00000 0.01105 0.01122 2.14771 D35 -2.16476 -0.00014 0.00000 -0.00222 -0.00248 -2.16724 D36 2.02923 -0.00052 0.00000 -0.00708 -0.00707 2.02216 D37 -0.00986 -0.00009 0.00000 -0.00041 -0.00034 -0.01020 D38 2.07740 0.00046 0.00000 0.00531 0.00491 2.08230 D39 -0.01180 0.00008 0.00000 0.00046 0.00032 -0.01148 D40 -2.05089 0.00051 0.00000 0.00712 0.00705 -2.04384 D41 -1.32898 0.00860 0.00000 0.07845 0.07828 -1.25070 D42 1.40821 0.00671 0.00000 0.05536 0.05519 1.46340 Item Value Threshold Converged? Maximum Force 0.008597 0.000450 NO RMS Force 0.003206 0.000300 NO Maximum Displacement 0.186370 0.001800 NO RMS Displacement 0.040004 0.001200 NO Predicted change in Energy=-5.959819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060539 -0.550369 0.213152 2 6 0 0.057583 0.316434 1.285734 3 6 0 1.192159 0.311175 2.060980 4 6 0 0.910100 -1.600201 3.117673 5 6 0 -0.298302 -2.003911 2.576827 6 6 0 -0.362956 -2.453098 1.279774 7 1 0 -0.947539 -0.560537 -0.389977 8 1 0 -0.852878 0.679845 1.735399 9 1 0 -1.198675 -1.598176 3.010317 10 1 0 0.511848 -2.889608 0.834884 11 1 0 -1.299820 -2.751624 0.850471 12 1 0 0.832677 -0.908535 -0.263802 13 1 0 1.281944 0.969495 2.903409 14 1 0 2.118406 -0.017306 1.627486 15 1 0 1.819026 -2.007489 2.715712 16 1 0 0.967170 -1.237523 4.125564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384100 0.000000 3 C 2.392902 1.374153 0.000000 4 C 3.237364 2.785009 2.202162 0.000000 5 C 2.785009 2.679100 2.801285 1.384100 0.000000 6 C 2.202162 2.801285 3.266477 2.392902 1.374153 7 H 1.072678 2.141811 3.368290 4.103088 3.362553 8 H 2.111508 1.078520 2.103354 3.196464 2.866723 9 H 3.196464 2.866723 3.203584 2.111508 1.078520 10 H 2.487210 3.269300 3.494445 2.651848 2.115459 11 H 2.605285 3.383042 4.129894 3.368936 2.131295 12 H 1.074059 2.121882 2.649817 3.452357 3.247789 13 H 3.368936 2.131295 1.072908 2.605285 3.383042 14 H 2.651848 2.115459 1.074128 2.487210 3.269300 15 H 3.452357 3.247789 2.489546 1.074059 2.121882 16 H 4.103088 3.362553 2.590675 1.072678 2.141811 6 7 8 9 10 6 C 0.000000 7 H 2.590675 0.000000 8 H 3.203584 2.462667 0.000000 9 H 2.103354 3.563953 2.633319 0.000000 10 H 1.074128 3.009098 3.926118 3.053882 0.000000 11 H 1.072908 2.542376 3.571811 2.450634 1.816982 12 H 2.489546 1.818294 3.059551 3.914314 2.287945 13 H 4.129894 4.261218 2.450634 3.571811 4.445730 14 H 3.494445 3.710159 3.053882 3.926118 3.385168 15 H 2.649817 4.403732 3.914314 3.059551 2.454457 16 H 3.368290 4.951215 3.563953 2.462667 3.710159 11 12 13 14 15 11 H 0.000000 12 H 3.030862 0.000000 13 H 4.972603 3.709456 0.000000 14 H 4.445730 2.454457 1.816982 0.000000 15 H 3.709456 3.325370 3.030862 2.287945 0.000000 16 H 4.261218 4.403732 2.542376 3.009098 1.818294 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 -1.196387 1.090316 -0.198817 2 6 0 0.000332 1.339550 0.450396 3 6 0 1.196387 1.111812 -0.186694 4 6 0 1.196387 -1.090316 -0.198817 5 6 0 -0.000332 -1.339550 0.450396 6 6 0 -1.196387 -1.111812 -0.186694 7 1 0 -2.134170 1.254572 0.295370 8 1 0 -0.003477 1.316655 1.528667 9 1 0 0.003477 -1.316655 1.528667 10 1 0 -1.233276 -1.159255 -1.259139 11 1 0 -2.126861 -1.287695 0.317703 12 1 0 -1.220957 1.128621 -1.271912 13 1 0 2.126861 1.287695 0.317703 14 1 0 1.233276 1.159255 -1.259139 15 1 0 1.220957 -1.128621 -1.271912 16 1 0 2.134170 -1.254572 0.295370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5433226 3.7498877 2.4109028 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 229.1352849772 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) (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) = -231.597219947 A.U. after 12 cycles Convg = 0.8568D-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 -0.004432277 -0.000743324 0.007423760 2 6 0.001761968 -0.004188938 -0.010124906 3 6 -0.000568039 -0.003911240 0.006534377 4 6 -0.006478453 0.005377624 -0.002102531 5 6 0.010195136 -0.000889806 0.004293354 6 6 -0.002384305 0.005165240 -0.005094501 7 1 -0.000282478 0.000006455 0.000231882 8 1 0.002678115 0.006618758 -0.005209437 9 1 0.000716861 -0.008060764 0.003553687 10 1 -0.000985541 -0.002275572 0.000474769 11 1 -0.000138192 0.000831240 -0.000543076 12 1 -0.000342194 0.001924430 -0.002007234 13 1 -0.000181067 -0.000695636 0.000698781 14 1 0.000632227 0.002425641 -0.000302456 15 1 0.000087447 -0.001816227 0.002131476 16 1 -0.000279208 0.000232119 0.000042055 ------------------------------------------------------------------- Cartesian Forces: Max 0.010195136 RMS 0.003820315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005389908 RMS 0.002243246 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 --- -0.20434 -0.05563 0.00955 0.01103 0.01212 Eigenvalues --- 0.01733 0.02063 0.02074 0.02400 0.02613 Eigenvalues --- 0.02616 0.02634 0.02968 0.03762 0.05297 Eigenvalues --- 0.05554 0.05929 0.06092 0.06681 0.06924 Eigenvalues --- 0.07291 0.08248 0.08652 0.11125 0.12684 Eigenvalues --- 0.13294 0.14212 0.28192 0.31802 0.32455 Eigenvalues --- 0.35020 0.35158 0.35202 0.35418 0.35748 Eigenvalues --- 0.35778 0.35874 0.35926 0.39247 0.39643 Eigenvalues --- 0.44674 0.684691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23361 -0.00260 -0.00426 -0.23291 0.00001 R6 R7 R8 R9 R10 1 0.56359 0.00260 0.00427 -0.23361 0.00426 R11 R12 R13 R14 R15 1 0.00260 0.23291 -0.00001 -0.00427 -0.00260 R16 A1 A2 A3 A4 1 -0.56359 -0.02957 -0.02463 0.00885 0.00113 A5 A6 A7 A8 A9 1 -0.00168 0.00069 -0.09338 0.02974 0.02450 A10 A11 A12 A13 A14 1 0.00219 -0.01403 -0.00860 -0.09475 -0.01401 A15 A16 A17 A18 A19 1 0.00292 0.02463 0.02957 -0.00885 -0.00113 A20 A21 A22 A23 A24 1 0.00168 -0.00069 -0.02450 -0.02974 0.00860 A25 A26 A27 A28 A29 1 0.09475 -0.00292 0.01401 0.09338 0.01403 A30 D1 D2 D3 D4 1 -0.00219 0.10121 0.10069 -0.01360 -0.01412 D5 D6 D7 D8 D9 1 0.05115 0.10059 -0.01375 0.05110 0.10054 D10 D11 D12 D13 D14 1 -0.01380 0.00066 0.00841 -0.00293 0.00343 D15 D16 D17 D18 D19 1 0.01118 -0.00015 -0.00800 -0.00025 -0.01158 D20 D21 D22 D23 D24 1 -0.05154 -0.05102 0.01360 0.01412 -0.10121 D25 D26 D27 D28 D29 1 -0.10069 0.01375 -0.10059 0.01380 -0.10054 D30 D31 D32 D33 D34 1 0.05154 0.05102 -0.00066 0.00800 -0.00343 D35 D36 D37 D38 D39 1 0.00293 0.01158 0.00015 -0.00841 0.00025 D40 D41 D42 1 -0.01118 -0.05115 -0.05110 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05412 0.23361 0.00000 -0.20434 2 R2 0.00409 -0.00260 0.00000 -0.05563 3 R3 0.00300 -0.00426 -0.00822 0.00955 4 R4 -0.05351 -0.23291 -0.01073 0.01103 5 R5 0.00000 0.00001 0.00000 0.01212 6 R6 0.57992 0.56359 -0.00080 0.01733 7 R7 -0.00409 0.00260 0.00000 0.02063 8 R8 -0.00300 0.00427 0.00000 0.02074 9 R9 -0.05412 -0.23361 0.00000 0.02400 10 R10 -0.00300 0.00426 0.00030 0.02613 11 R11 -0.00409 0.00260 0.00000 0.02616 12 R12 0.05351 0.23291 0.00029 0.02634 13 R13 0.00000 -0.00001 0.00000 0.02968 14 R14 0.00300 -0.00427 -0.00642 0.03762 15 R15 0.00409 -0.00260 -0.00042 0.05297 16 R16 -0.57992 -0.56359 0.00000 0.05554 17 A1 -0.03624 -0.02957 0.00035 0.05929 18 A2 -0.01084 -0.02463 0.00000 0.06092 19 A3 -0.01839 0.00885 -0.00046 0.06681 20 A4 0.00127 0.00113 0.00000 0.06924 21 A5 -0.00868 -0.00168 0.00122 0.07291 22 A6 0.00753 0.00069 0.00113 0.08248 23 A7 -0.10872 -0.09338 -0.00266 0.08652 24 A8 0.03647 0.02974 0.00000 0.11125 25 A9 0.01080 0.02450 0.00293 0.12684 26 A10 -0.04014 0.00219 0.00000 0.13294 27 A11 -0.00264 -0.01403 0.00120 0.14212 28 A12 0.01866 -0.00860 0.00000 0.28192 29 A13 -0.10995 -0.09475 0.00000 0.31802 30 A14 -0.00241 -0.01401 0.00145 0.32455 31 A15 -0.03948 0.00292 0.00015 0.35020 32 A16 0.01084 0.02463 0.00000 0.35158 33 A17 0.03624 0.02957 0.00000 0.35202 34 A18 0.01839 -0.00885 -0.00005 0.35418 35 A19 -0.00127 -0.00113 0.00079 0.35748 36 A20 0.00868 0.00168 0.00000 0.35778 37 A21 -0.00753 -0.00069 -0.00046 0.35874 38 A22 -0.01080 -0.02450 0.00000 0.35926 39 A23 -0.03647 -0.02974 -0.00818 0.39247 40 A24 -0.01866 0.00860 0.00000 0.39643 41 A25 0.10995 0.09475 0.00310 0.44674 42 A26 0.03948 -0.00292 0.01088 0.68469 43 A27 0.00241 0.01401 0.000001000.00000 44 A28 0.10872 0.09338 0.000001000.00000 45 A29 0.00264 0.01403 0.000001000.00000 46 A30 0.04014 -0.00219 0.000001000.00000 47 D1 0.16898 0.10121 0.000001000.00000 48 D2 0.16691 0.10069 0.000001000.00000 49 D3 -0.00433 -0.01360 0.000001000.00000 50 D4 -0.00640 -0.01412 0.000001000.00000 51 D5 0.05962 0.05115 0.000001000.00000 52 D6 0.16850 0.10059 0.000001000.00000 53 D7 -0.00435 -0.01375 0.000001000.00000 54 D8 0.05784 0.05110 0.000001000.00000 55 D9 0.16672 0.10054 0.000001000.00000 56 D10 -0.00613 -0.01380 0.000001000.00000 57 D11 0.00075 0.00066 0.000001000.00000 58 D12 -0.00527 0.00841 0.000001000.00000 59 D13 0.00818 -0.00293 0.000001000.00000 60 D14 -0.00760 0.00343 0.000001000.00000 61 D15 -0.01362 0.01118 0.000001000.00000 62 D16 -0.00016 -0.00015 0.000001000.00000 63 D17 0.00582 -0.00800 0.000001000.00000 64 D18 -0.00020 -0.00025 0.000001000.00000 65 D19 0.01325 -0.01158 0.000001000.00000 66 D20 -0.05973 -0.05154 0.000001000.00000 67 D21 -0.05766 -0.05102 0.000001000.00000 68 D22 0.00433 0.01360 0.000001000.00000 69 D23 0.00640 0.01412 0.000001000.00000 70 D24 -0.16898 -0.10121 0.000001000.00000 71 D25 -0.16691 -0.10069 0.000001000.00000 72 D26 0.00435 0.01375 0.000001000.00000 73 D27 -0.16850 -0.10059 0.000001000.00000 74 D28 0.00613 0.01380 0.000001000.00000 75 D29 -0.16672 -0.10054 0.000001000.00000 76 D30 0.05973 0.05154 0.000001000.00000 77 D31 0.05766 0.05102 0.000001000.00000 78 D32 -0.00075 -0.00066 0.000001000.00000 79 D33 -0.00582 0.00800 0.000001000.00000 80 D34 0.00760 -0.00343 0.000001000.00000 81 D35 -0.00818 0.00293 0.000001000.00000 82 D36 -0.01325 0.01158 0.000001000.00000 83 D37 0.00016 0.00015 0.000001000.00000 84 D38 0.00527 -0.00841 0.000001000.00000 85 D39 0.00020 0.00025 0.000001000.00000 86 D40 0.01362 -0.01118 0.000001000.00000 87 D41 -0.05962 -0.05115 0.000001000.00000 88 D42 -0.05784 -0.05110 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.56265648D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02758979 RMS(Int)= 0.00048367 Iteration 2 RMS(Cart)= 0.00062632 RMS(Int)= 0.00017294 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00017294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61557 -0.00487 0.00000 -0.01595 -0.01609 2.59948 R2 2.02707 0.00010 0.00000 0.00084 0.00084 2.02790 R3 2.02968 -0.00003 0.00000 0.00008 0.00008 2.02976 R4 2.59677 0.00444 0.00000 0.02028 0.02041 2.61718 R5 2.03811 -0.00220 0.00000 -0.00120 -0.00120 2.03691 R6 4.16148 0.00123 0.00000 -0.04722 -0.04722 4.11426 R7 2.02750 0.00011 0.00000 0.00015 0.00015 2.02765 R8 2.02981 -0.00007 0.00000 0.00006 0.00007 2.02987 R9 2.61557 -0.00487 0.00000 -0.01595 -0.01609 2.59948 R10 2.02968 -0.00003 0.00000 0.00008 0.00008 2.02976 R11 2.02707 0.00010 0.00000 0.00084 0.00084 2.02790 R12 2.59677 0.00444 0.00000 0.02027 0.02041 2.61718 R13 2.03811 -0.00220 0.00000 -0.00120 -0.00120 2.03691 R14 2.02981 -0.00007 0.00000 0.00006 0.00007 2.02987 R15 2.02750 0.00011 0.00000 0.00015 0.00015 2.02765 R16 4.16148 0.00123 0.00000 -0.04722 -0.04722 4.11426 A1 2.10857 -0.00097 0.00000 -0.00604 -0.00601 2.10255 A2 2.07372 0.00046 0.00000 0.00259 0.00249 2.07621 A3 2.02065 -0.00020 0.00000 -0.00499 -0.00505 2.01560 A4 2.10047 0.00409 0.00000 0.00947 0.00928 2.10975 A5 2.05112 -0.00193 0.00000 -0.00634 -0.00634 2.04478 A6 2.05225 -0.00207 0.00000 -0.00457 -0.00442 2.04784 A7 1.73988 0.00200 0.00000 0.03628 0.03605 1.77593 A8 2.10565 -0.00005 0.00000 -0.00341 -0.00373 2.10192 A9 2.07770 -0.00032 0.00000 -0.00594 -0.00590 2.07180 A10 1.73809 0.00069 0.00000 -0.00247 -0.00224 1.73585 A11 1.60948 -0.00149 0.00000 -0.00819 -0.00822 1.60126 A12 2.01791 -0.00020 0.00000 -0.00231 -0.00243 2.01548 A13 1.74923 0.00112 0.00000 0.00867 0.00806 1.75728 A14 1.61197 -0.00222 0.00000 -0.00612 -0.00582 1.60615 A15 1.72196 0.00271 0.00000 0.01699 0.01717 1.73913 A16 2.07372 0.00046 0.00000 0.00259 0.00249 2.07621 A17 2.10857 -0.00097 0.00000 -0.00604 -0.00601 2.10255 A18 2.02065 -0.00020 0.00000 -0.00499 -0.00505 2.01560 A19 2.10047 0.00409 0.00000 0.00948 0.00928 2.10975 A20 2.05112 -0.00193 0.00000 -0.00634 -0.00634 2.04478 A21 2.05225 -0.00207 0.00000 -0.00457 -0.00442 2.04784 A22 2.07770 -0.00032 0.00000 -0.00594 -0.00590 2.07180 A23 2.10565 -0.00005 0.00000 -0.00340 -0.00373 2.10192 A24 2.01791 -0.00020 0.00000 -0.00231 -0.00243 2.01548 A25 1.74923 0.00112 0.00000 0.00867 0.00806 1.75728 A26 1.72196 0.00271 0.00000 0.01699 0.01717 1.73913 A27 1.61197 -0.00222 0.00000 -0.00612 -0.00582 1.60615 A28 1.73988 0.00200 0.00000 0.03628 0.03605 1.77593 A29 1.60948 -0.00149 0.00000 -0.00818 -0.00822 1.60126 A30 1.73809 0.00069 0.00000 -0.00247 -0.00224 1.73585 D1 3.12905 -0.00168 0.00000 -0.02807 -0.02820 3.10084 D2 0.41468 -0.00134 0.00000 -0.02320 -0.02324 0.39144 D3 -0.44979 -0.00356 0.00000 -0.05103 -0.05093 -0.50072 D4 3.11903 -0.00323 0.00000 -0.04616 -0.04597 3.07306 D5 -1.25070 0.00355 0.00000 0.03964 0.04002 -1.21067 D6 -3.12355 0.00139 0.00000 0.01944 0.01966 -3.10389 D7 0.46023 0.00289 0.00000 0.04979 0.04986 0.51009 D8 1.46340 0.00325 0.00000 0.03435 0.03461 1.49801 D9 -0.40946 0.00108 0.00000 0.01415 0.01425 -0.39521 D10 -3.10886 0.00259 0.00000 0.04450 0.04444 -3.06441 D11 -0.00933 -0.00060 0.00000 -0.00755 -0.00737 -0.01670 D12 2.08230 -0.00047 0.00000 -0.00500 -0.00496 2.07734 D13 -2.16724 -0.00077 0.00000 -0.00917 -0.00916 -2.17641 D14 2.14771 0.00020 0.00000 -0.00048 -0.00027 2.14744 D15 -2.04384 0.00033 0.00000 0.00207 0.00213 -2.04170 D16 -0.01020 0.00003 0.00000 -0.00210 -0.00207 -0.01227 D17 -2.10311 -0.00023 0.00000 -0.00486 -0.00470 -2.10782 D18 -0.01148 -0.00010 0.00000 -0.00231 -0.00230 -0.01378 D19 2.02216 -0.00040 0.00000 -0.00649 -0.00650 2.01566 D20 1.26849 -0.00539 0.00000 -0.05246 -0.05238 1.21611 D21 -1.44588 -0.00505 0.00000 -0.04759 -0.04742 -1.49330 D22 -0.44979 -0.00356 0.00000 -0.05103 -0.05093 -0.50072 D23 3.11903 -0.00323 0.00000 -0.04616 -0.04597 3.07306 D24 3.12905 -0.00168 0.00000 -0.02807 -0.02820 3.10084 D25 0.41468 -0.00134 0.00000 -0.02320 -0.02324 0.39144 D26 0.46023 0.00289 0.00000 0.04979 0.04986 0.51009 D27 -3.12355 0.00139 0.00000 0.01944 0.01966 -3.10389 D28 -3.10886 0.00259 0.00000 0.04450 0.04444 -3.06441 D29 -0.40946 0.00108 0.00000 0.01415 0.01425 -0.39521 D30 1.26849 -0.00539 0.00000 -0.05246 -0.05238 1.21611 D31 -1.44588 -0.00505 0.00000 -0.04759 -0.04742 -1.49330 D32 -0.00933 -0.00060 0.00000 -0.00755 -0.00737 -0.01670 D33 -2.10311 -0.00023 0.00000 -0.00486 -0.00470 -2.10782 D34 2.14771 0.00020 0.00000 -0.00048 -0.00027 2.14744 D35 -2.16724 -0.00077 0.00000 -0.00917 -0.00916 -2.17641 D36 2.02216 -0.00040 0.00000 -0.00649 -0.00650 2.01566 D37 -0.01020 0.00003 0.00000 -0.00211 -0.00207 -0.01227 D38 2.08230 -0.00047 0.00000 -0.00500 -0.00496 2.07734 D39 -0.01148 -0.00010 0.00000 -0.00231 -0.00230 -0.01378 D40 -2.04384 0.00033 0.00000 0.00207 0.00213 -2.04170 D41 -1.25070 0.00355 0.00000 0.03964 0.04002 -1.21067 D42 1.46340 0.00325 0.00000 0.03435 0.03461 1.49801 Item Value Threshold Converged? Maximum Force 0.005390 0.000450 NO RMS Force 0.002243 0.000300 NO Maximum Displacement 0.107524 0.001800 NO RMS Displacement 0.027610 0.001200 NO Predicted change in Energy=-3.182933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068585 -0.555804 0.204761 2 6 0 0.062970 0.320041 1.257294 3 6 0 1.183652 0.290831 2.070508 4 6 0 0.915826 -1.593780 3.127195 5 6 0 -0.278694 -2.018135 2.593077 6 6 0 -0.360814 -2.430051 1.273350 7 1 0 -0.956233 -0.552372 -0.398279 8 1 0 -0.843800 0.722774 1.678500 9 1 0 -1.181532 -1.652242 3.054428 10 1 0 0.507016 -2.865376 0.813798 11 1 0 -1.302928 -2.726877 0.854285 12 1 0 0.816853 -0.925140 -0.278237 13 1 0 1.263224 0.954019 2.910240 14 1 0 2.116412 -0.038639 1.651901 15 1 0 1.832410 -1.989848 2.731337 16 1 0 0.964423 -1.240829 4.139446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375586 0.000000 3 C 2.401229 1.384954 0.000000 4 C 3.253780 2.808311 2.177173 0.000000 5 C 2.808311 2.714428 2.782599 1.375586 0.000000 6 C 2.177173 2.782599 3.228627 2.401229 1.384954 7 H 1.073121 2.130916 3.374168 4.125301 3.399373 8 H 2.099434 1.077887 2.109693 3.249835 2.944211 9 H 3.249835 2.944211 3.215233 2.099434 1.077887 10 H 2.456902 3.246652 3.463929 2.671308 2.121554 11 H 2.580511 3.363303 4.094977 3.372373 2.138871 12 H 1.074103 2.115815 2.670156 3.471865 3.261795 13 H 3.372373 2.138871 1.072987 2.580511 3.363303 14 H 2.671308 2.121554 1.074162 2.456902 3.246652 15 H 3.471865 3.261795 2.461520 1.074103 2.115815 16 H 4.125301 3.399373 2.583515 1.073121 2.130916 6 7 8 9 10 6 C 0.000000 7 H 2.583515 0.000000 8 H 3.215233 2.439600 0.000000 9 H 2.109693 3.630656 2.765491 0.000000 10 H 1.074162 2.993363 3.930297 3.056683 0.000000 11 H 1.072987 2.533296 3.576342 2.451573 1.815686 12 H 2.461520 1.815820 3.049952 3.953338 2.247901 13 H 4.094977 4.259285 2.451573 3.576342 4.422070 14 H 3.463929 3.729385 3.056683 3.930297 3.359021 15 H 2.670156 4.431407 3.953338 3.049952 2.490015 16 H 3.374168 4.975324 3.630656 2.439600 3.729385 11 12 13 14 15 11 H 0.000000 12 H 3.003720 0.000000 13 H 4.935695 3.727851 0.000000 14 H 4.422070 2.490015 1.815686 0.000000 15 H 3.727851 3.350000 3.003720 2.247901 0.000000 16 H 4.259285 4.431407 2.533296 2.993363 1.815820 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 0.592686 1.515089 0.195324 2 6 0 -0.592686 1.220964 -0.437624 3 6 0 -1.553620 0.438491 0.180793 4 6 0 -0.592686 -1.515089 0.195324 5 6 0 0.592686 -1.220964 -0.437624 6 6 0 1.553620 -0.438491 0.180793 7 1 0 1.348068 2.090736 -0.304293 8 1 0 -0.595007 1.248179 -1.515165 9 1 0 0.595007 -1.248179 -1.515165 10 1 0 1.617712 -0.451402 1.252964 11 1 0 2.460914 -0.184863 -0.332812 12 1 0 0.612313 1.559069 1.268347 13 1 0 -2.460914 0.184863 -0.332812 14 1 0 -1.617712 0.451402 1.252964 15 1 0 -0.612313 -1.559069 1.268347 16 1 0 -1.348068 -2.090736 -0.304293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361631 3.7637050 2.4040509 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 229.1209626841 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) (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) = -231.599882689 A.U. after 12 cycles Convg = 0.7260D-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 -0.002453684 -0.005164824 0.001304695 2 6 0.006809745 0.000264265 0.004857245 3 6 -0.005426250 -0.001825944 -0.000124059 4 6 0.001189821 0.005701646 -0.000688301 5 6 -0.000705689 -0.002856944 -0.007834230 6 6 -0.001046693 0.004575307 0.003280952 7 1 -0.000121310 -0.000239136 0.000125679 8 1 0.002379016 0.005552359 -0.003524343 9 1 0.000073994 -0.006594267 0.002327996 10 1 -0.000856744 -0.002096331 0.000343366 11 1 -0.000184817 0.000116203 0.000134765 12 1 -0.000288183 0.001433506 -0.001702078 13 1 -0.000238093 0.000063426 0.000071490 14 1 0.000668070 0.002176470 -0.000251348 15 1 0.000193777 -0.001393407 0.001748121 16 1 0.000007040 0.000287672 -0.000069949 ------------------------------------------------------------------- Cartesian Forces: Max 0.007834230 RMS 0.002861902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004623174 RMS 0.001621801 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 --- -0.20413 -0.05503 0.00818 0.01017 0.01211 Eigenvalues --- 0.01779 0.02060 0.02069 0.02392 0.02608 Eigenvalues --- 0.02611 0.02661 0.02961 0.03552 0.05282 Eigenvalues --- 0.05528 0.05910 0.06084 0.06659 0.06901 Eigenvalues --- 0.07260 0.08162 0.09080 0.11127 0.13121 Eigenvalues --- 0.13201 0.14356 0.28126 0.31798 0.32374 Eigenvalues --- 0.35020 0.35158 0.35200 0.35414 0.35758 Eigenvalues --- 0.35778 0.35873 0.35925 0.39631 0.40363 Eigenvalues --- 0.44596 0.678701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23271 -0.00260 -0.00426 -0.23334 0.00004 R6 R7 R8 R9 R10 1 0.56558 0.00260 0.00425 -0.23271 0.00426 R11 R12 R13 R14 R15 1 0.00260 0.23334 -0.00004 -0.00425 -0.00260 R16 A1 A2 A3 A4 1 -0.56558 -0.03070 -0.02487 0.00811 0.00007 A5 A6 A7 A8 A9 1 -0.00072 0.00057 -0.09333 0.03110 0.02581 A10 A11 A12 A13 A14 1 0.00089 -0.01379 -0.00785 -0.09229 -0.01336 A15 A16 A17 A18 A19 1 0.00025 0.02487 0.03070 -0.00811 -0.00007 A20 A21 A22 A23 A24 1 0.00072 -0.00057 -0.02581 -0.03110 0.00785 A25 A26 A27 A28 A29 1 0.09229 -0.00025 0.01336 0.09333 0.01379 A30 D1 D2 D3 D4 1 -0.00089 0.09948 0.09954 -0.01410 -0.01404 D5 D6 D7 D8 D9 1 0.04961 0.09988 -0.01368 0.04924 0.09950 D10 D11 D12 D13 D14 1 -0.01406 0.00031 0.00889 -0.00213 0.00227 D15 D16 D17 D18 D19 1 0.01086 -0.00016 -0.00840 0.00019 -0.01083 D20 D21 D22 D23 D24 1 -0.04900 -0.04906 0.01410 0.01404 -0.09948 D25 D26 D27 D28 D29 1 -0.09954 0.01368 -0.09988 0.01406 -0.09950 D30 D31 D32 D33 D34 1 0.04900 0.04906 -0.00031 0.00840 -0.00227 D35 D36 D37 D38 D39 1 0.00213 0.01083 0.00016 -0.00889 -0.00019 D40 D41 D42 1 -0.01086 -0.04961 -0.04924 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05309 0.23271 0.00000 -0.20413 2 R2 0.00409 -0.00260 0.00000 -0.05503 3 R3 0.00300 -0.00426 0.01009 0.00818 4 R4 -0.05407 -0.23334 -0.00204 0.01017 5 R5 0.00000 0.00004 0.00000 0.01211 6 R6 0.58105 0.56558 0.00171 0.01779 7 R7 -0.00409 0.00260 0.00000 0.02060 8 R8 -0.00300 0.00425 0.00000 0.02069 9 R9 -0.05309 -0.23271 0.00000 0.02392 10 R10 -0.00300 0.00426 0.00000 0.02608 11 R11 -0.00409 0.00260 0.00020 0.02611 12 R12 0.05407 0.23334 -0.00092 0.02661 13 R13 0.00000 -0.00004 0.00000 0.02961 14 R14 0.00300 -0.00425 -0.00273 0.03552 15 R15 0.00409 -0.00260 -0.00012 0.05282 16 R16 -0.58105 -0.56558 0.00000 0.05528 17 A1 -0.03833 -0.03070 0.00016 0.05910 18 A2 -0.01134 -0.02487 0.00000 0.06084 19 A3 -0.01907 0.00811 -0.00016 0.06659 20 A4 -0.00008 0.00007 0.00000 0.06901 21 A5 -0.00749 -0.00072 0.00049 0.07260 22 A6 0.00748 0.00057 0.00063 0.08162 23 A7 -0.11020 -0.09333 0.00013 0.09080 24 A8 0.03935 0.03110 0.00000 0.11127 25 A9 0.01240 0.02581 -0.00139 0.13121 26 A10 -0.04038 0.00089 0.00000 0.13201 27 A11 -0.00189 -0.01379 -0.00253 0.14356 28 A12 0.01925 -0.00785 0.00000 0.28126 29 A13 -0.10876 -0.09229 0.00000 0.31798 30 A14 -0.00167 -0.01336 0.00061 0.32374 31 A15 -0.04140 0.00025 -0.00006 0.35020 32 A16 0.01134 0.02487 0.00000 0.35158 33 A17 0.03833 0.03070 0.00000 0.35200 34 A18 0.01907 -0.00811 -0.00008 0.35414 35 A19 0.00008 -0.00007 -0.00056 0.35758 36 A20 0.00749 0.00072 0.00000 0.35778 37 A21 -0.00748 -0.00057 -0.00036 0.35873 38 A22 -0.01240 -0.02581 0.00000 0.35925 39 A23 -0.03935 -0.03110 0.00000 0.39631 40 A24 -0.01925 0.00785 0.00721 0.40363 41 A25 0.10876 0.09229 0.00038 0.44596 42 A26 0.04140 -0.00025 0.00723 0.67870 43 A27 0.00167 0.01336 0.000001000.00000 44 A28 0.11020 0.09333 0.000001000.00000 45 A29 0.00189 0.01379 0.000001000.00000 46 A30 0.04038 -0.00089 0.000001000.00000 47 D1 0.16746 0.09948 0.000001000.00000 48 D2 0.16592 0.09954 0.000001000.00000 49 D3 -0.00493 -0.01410 0.000001000.00000 50 D4 -0.00647 -0.01404 0.000001000.00000 51 D5 0.05852 0.04961 0.000001000.00000 52 D6 0.16782 0.09988 0.000001000.00000 53 D7 -0.00457 -0.01368 0.000001000.00000 54 D8 0.05651 0.04924 0.000001000.00000 55 D9 0.16581 0.09950 0.000001000.00000 56 D10 -0.00658 -0.01406 0.000001000.00000 57 D11 0.00052 0.00031 0.000001000.00000 58 D12 -0.00450 0.00889 0.000001000.00000 59 D13 0.00954 -0.00213 0.000001000.00000 60 D14 -0.00938 0.00227 0.000001000.00000 61 D15 -0.01439 0.01086 0.000001000.00000 62 D16 -0.00035 -0.00016 0.000001000.00000 63 D17 0.00520 -0.00840 0.000001000.00000 64 D18 0.00019 0.00019 0.000001000.00000 65 D19 0.01422 -0.01083 0.000001000.00000 66 D20 -0.05779 -0.04900 0.000001000.00000 67 D21 -0.05625 -0.04906 0.000001000.00000 68 D22 0.00493 0.01410 0.000001000.00000 69 D23 0.00647 0.01404 0.000001000.00000 70 D24 -0.16746 -0.09948 0.000001000.00000 71 D25 -0.16592 -0.09954 0.000001000.00000 72 D26 0.00457 0.01368 0.000001000.00000 73 D27 -0.16782 -0.09988 0.000001000.00000 74 D28 0.00658 0.01406 0.000001000.00000 75 D29 -0.16581 -0.09950 0.000001000.00000 76 D30 0.05779 0.04900 0.000001000.00000 77 D31 0.05625 0.04906 0.000001000.00000 78 D32 -0.00052 -0.00031 0.000001000.00000 79 D33 -0.00520 0.00840 0.000001000.00000 80 D34 0.00938 -0.00227 0.000001000.00000 81 D35 -0.00954 0.00213 0.000001000.00000 82 D36 -0.01422 0.01083 0.000001000.00000 83 D37 0.00035 0.00016 0.000001000.00000 84 D38 0.00450 -0.00889 0.000001000.00000 85 D39 -0.00019 -0.00019 0.000001000.00000 86 D40 0.01439 -0.01086 0.000001000.00000 87 D41 -0.05852 -0.04961 0.000001000.00000 88 D42 -0.05651 -0.04924 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.50320479D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02042262 RMS(Int)= 0.00026681 Iteration 2 RMS(Cart)= 0.00032671 RMS(Int)= 0.00008700 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59948 0.00373 0.00000 0.01640 0.01648 2.61596 R2 2.02790 0.00003 0.00000 -0.00002 -0.00002 2.02788 R3 2.02976 0.00003 0.00000 0.00003 0.00003 2.02979 R4 2.61718 -0.00462 0.00000 -0.01509 -0.01516 2.60202 R5 2.03691 -0.00130 0.00000 -0.00002 -0.00002 2.03689 R6 4.11426 0.00088 0.00000 -0.03471 -0.03471 4.07955 R7 2.02765 0.00008 0.00000 0.00062 0.00062 2.02827 R8 2.02987 0.00001 0.00000 -0.00017 -0.00017 2.02971 R9 2.59948 0.00373 0.00000 0.01640 0.01648 2.61596 R10 2.02976 0.00003 0.00000 0.00003 0.00003 2.02979 R11 2.02790 0.00003 0.00000 -0.00002 -0.00002 2.02788 R12 2.61718 -0.00462 0.00000 -0.01509 -0.01516 2.60202 R13 2.03691 -0.00130 0.00000 -0.00002 -0.00002 2.03689 R14 2.02987 0.00001 0.00000 -0.00017 -0.00017 2.02971 R15 2.02765 0.00008 0.00000 0.00062 0.00062 2.02827 R16 4.11426 0.00088 0.00000 -0.03471 -0.03471 4.07955 A1 2.10255 -0.00002 0.00000 -0.00362 -0.00381 2.09874 A2 2.07621 -0.00042 0.00000 -0.00288 -0.00290 2.07331 A3 2.01560 -0.00023 0.00000 -0.00336 -0.00342 2.01218 A4 2.10975 0.00181 0.00000 0.00497 0.00489 2.11464 A5 2.04478 -0.00066 0.00000 -0.00344 -0.00337 2.04142 A6 2.04784 -0.00092 0.00000 -0.00007 -0.00008 2.04776 A7 1.77593 0.00008 0.00000 0.00308 0.00279 1.77873 A8 2.10192 -0.00093 0.00000 -0.00423 -0.00419 2.09774 A9 2.07180 0.00065 0.00000 0.00320 0.00313 2.07493 A10 1.73585 0.00224 0.00000 0.01256 0.01263 1.74848 A11 1.60126 -0.00117 0.00000 -0.00145 -0.00129 1.59996 A12 2.01548 -0.00025 0.00000 -0.00551 -0.00556 2.00992 A13 1.75728 0.00181 0.00000 0.02635 0.02629 1.78357 A14 1.60615 -0.00072 0.00000 -0.00391 -0.00397 1.60217 A15 1.73913 0.00030 0.00000 -0.00139 -0.00128 1.73785 A16 2.07621 -0.00042 0.00000 -0.00288 -0.00290 2.07331 A17 2.10255 -0.00002 0.00000 -0.00362 -0.00381 2.09874 A18 2.01560 -0.00023 0.00000 -0.00336 -0.00342 2.01218 A19 2.10975 0.00181 0.00000 0.00498 0.00489 2.11464 A20 2.04478 -0.00066 0.00000 -0.00344 -0.00337 2.04142 A21 2.04784 -0.00092 0.00000 -0.00007 -0.00008 2.04776 A22 2.07180 0.00065 0.00000 0.00320 0.00313 2.07493 A23 2.10192 -0.00093 0.00000 -0.00423 -0.00419 2.09774 A24 2.01548 -0.00025 0.00000 -0.00551 -0.00556 2.00992 A25 1.75728 0.00181 0.00000 0.02635 0.02629 1.78357 A26 1.73913 0.00030 0.00000 -0.00139 -0.00128 1.73785 A27 1.60615 -0.00072 0.00000 -0.00391 -0.00397 1.60217 A28 1.77593 0.00008 0.00000 0.00308 0.00279 1.77873 A29 1.60126 -0.00117 0.00000 -0.00145 -0.00129 1.59996 A30 1.73585 0.00224 0.00000 0.01256 0.01263 1.74848 D1 3.10084 -0.00025 0.00000 -0.01007 -0.01019 3.09066 D2 0.39144 -0.00059 0.00000 -0.01369 -0.01374 0.37770 D3 -0.50072 -0.00195 0.00000 -0.03497 -0.03502 -0.53573 D4 3.07306 -0.00228 0.00000 -0.03858 -0.03857 3.03449 D5 -1.21067 0.00344 0.00000 0.03694 0.03687 -1.17381 D6 -3.10389 0.00100 0.00000 0.02110 0.02114 -3.08275 D7 0.51009 0.00230 0.00000 0.03797 0.03791 0.54800 D8 1.49801 0.00384 0.00000 0.03976 0.03966 1.53766 D9 -0.39521 0.00140 0.00000 0.02392 0.02393 -0.37128 D10 -3.06441 0.00270 0.00000 0.04079 0.04070 -3.02372 D11 -0.01670 0.00084 0.00000 0.00442 0.00432 -0.01238 D12 2.07734 0.00051 0.00000 0.00447 0.00441 2.08175 D13 -2.17641 0.00017 0.00000 0.00006 -0.00005 -2.17646 D14 2.14744 0.00069 0.00000 0.00548 0.00544 2.15289 D15 -2.04170 0.00036 0.00000 0.00553 0.00553 -2.03617 D16 -0.01227 0.00001 0.00000 0.00111 0.00107 -0.01119 D17 -2.10782 0.00046 0.00000 0.00102 0.00098 -2.10683 D18 -0.01378 0.00013 0.00000 0.00107 0.00107 -0.01271 D19 2.01566 -0.00021 0.00000 -0.00335 -0.00339 2.01227 D20 1.21611 -0.00184 0.00000 -0.02487 -0.02506 1.19105 D21 -1.49330 -0.00217 0.00000 -0.02849 -0.02861 -1.52191 D22 -0.50072 -0.00195 0.00000 -0.03497 -0.03502 -0.53573 D23 3.07306 -0.00228 0.00000 -0.03858 -0.03857 3.03449 D24 3.10084 -0.00025 0.00000 -0.01007 -0.01019 3.09066 D25 0.39144 -0.00059 0.00000 -0.01369 -0.01374 0.37770 D26 0.51009 0.00230 0.00000 0.03797 0.03791 0.54800 D27 -3.10389 0.00100 0.00000 0.02110 0.02114 -3.08275 D28 -3.06441 0.00270 0.00000 0.04079 0.04070 -3.02372 D29 -0.39521 0.00140 0.00000 0.02392 0.02393 -0.37128 D30 1.21611 -0.00184 0.00000 -0.02488 -0.02506 1.19105 D31 -1.49330 -0.00217 0.00000 -0.02849 -0.02861 -1.52191 D32 -0.01670 0.00084 0.00000 0.00442 0.00432 -0.01238 D33 -2.10782 0.00046 0.00000 0.00102 0.00098 -2.10683 D34 2.14744 0.00069 0.00000 0.00547 0.00544 2.15289 D35 -2.17641 0.00017 0.00000 0.00006 -0.00005 -2.17646 D36 2.01566 -0.00021 0.00000 -0.00335 -0.00339 2.01227 D37 -0.01227 0.00001 0.00000 0.00111 0.00107 -0.01119 D38 2.07734 0.00051 0.00000 0.00447 0.00441 2.08175 D39 -0.01378 0.00013 0.00000 0.00107 0.00107 -0.01271 D40 -2.04170 0.00036 0.00000 0.00553 0.00553 -2.03617 D41 -1.21067 0.00344 0.00000 0.03694 0.03687 -1.17381 D42 1.49801 0.00384 0.00000 0.03976 0.03966 1.53766 Item Value Threshold Converged? Maximum Force 0.004623 0.000450 NO RMS Force 0.001622 0.000300 NO Maximum Displacement 0.099532 0.001800 NO RMS Displacement 0.020428 0.001200 NO Predicted change in Energy=-1.810147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070118 -0.569276 0.218681 2 6 0 0.080580 0.330846 1.259533 3 6 0 1.187236 0.294795 2.078036 4 6 0 0.913694 -1.578752 3.115064 5 6 0 -0.279482 -2.036084 2.582634 6 6 0 -0.366895 -2.432954 1.267040 7 1 0 -0.959955 -0.558222 -0.381011 8 1 0 -0.818916 0.767148 1.662479 9 1 0 -1.186886 -1.704912 3.060924 10 1 0 0.495169 -2.870030 0.798590 11 1 0 -1.311496 -2.733719 0.855606 12 1 0 0.808630 -0.945675 -0.271076 13 1 0 1.262898 0.964638 2.913256 14 1 0 2.124800 -0.032515 1.668797 15 1 0 1.836411 -1.967520 2.726235 16 1 0 0.954525 -1.229193 4.128821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384306 0.000000 3 C 2.405153 1.376929 0.000000 4 C 3.221174 2.789917 2.158803 0.000000 5 C 2.789917 2.735433 2.799800 1.384306 0.000000 6 C 2.158803 2.799800 3.242477 2.405153 1.376929 7 H 1.073109 2.136478 3.374163 4.095678 3.380874 8 H 2.105061 1.077877 2.102487 3.258096 2.999298 9 H 3.258096 2.999298 3.255972 2.105061 1.077877 10 H 2.439122 3.260362 3.483111 2.684886 2.116214 11 H 2.575171 3.390072 4.112164 3.374991 2.129406 12 H 1.074121 2.121868 2.683363 3.446413 3.242937 13 H 3.374991 2.129406 1.073316 2.575171 3.390072 14 H 2.684886 2.116214 1.074074 2.439122 3.260362 15 H 3.446413 3.242937 2.441242 1.074121 2.121868 16 H 4.095678 3.380874 2.565621 1.073109 2.136478 6 7 8 9 10 6 C 0.000000 7 H 2.565621 0.000000 8 H 3.255972 2.439744 0.000000 9 H 2.102487 3.635012 2.863936 0.000000 10 H 1.074074 2.975449 3.962599 3.050404 0.000000 11 H 1.073316 2.526972 3.626258 2.436677 1.812697 12 H 2.441242 1.813863 3.053081 3.957366 2.223867 13 H 4.112164 4.255864 2.436677 3.626258 4.445886 14 H 3.483111 3.740827 3.050404 3.962599 3.385919 15 H 2.683363 4.411434 3.957366 3.053081 2.515804 16 H 3.374163 4.945100 3.635012 2.439744 3.740827 11 12 13 14 15 11 H 0.000000 12 H 2.993568 0.000000 13 H 4.953713 3.741073 0.000000 14 H 4.445886 2.515804 1.812697 0.000000 15 H 3.741073 3.329320 2.993568 2.223867 0.000000 16 H 4.255864 4.411434 2.526972 2.975449 1.813863 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 1.202530 1.071406 0.191762 2 6 0 0.001209 1.367716 -0.428987 3 6 0 -1.202530 1.087353 0.177926 4 6 0 -1.202530 -1.071406 0.191762 5 6 0 -0.001209 -1.367716 -0.428987 6 6 0 1.202530 -1.087353 0.177926 7 1 0 2.131497 1.253086 -0.313783 8 1 0 0.009806 1.431935 -1.504915 9 1 0 -0.009806 -1.431935 -1.504915 10 1 0 1.264618 -1.125546 1.249524 11 1 0 2.124239 -1.273745 -0.339487 12 1 0 1.250993 1.098230 1.264453 13 1 0 -2.124239 1.273745 -0.339487 14 1 0 -1.264618 1.125546 1.249524 15 1 0 -1.250993 -1.098230 1.264453 16 1 0 -2.131497 -1.253086 -0.313783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346857 3.7769258 2.4017927 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 229.1895352130 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) = -231.601307373 A.U. after 12 cycles Convg = 0.8923D-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 -0.001019974 0.000658171 0.004231849 2 6 -0.002589317 -0.004514697 -0.004651441 3 6 0.000923414 -0.002134958 0.002945318 4 6 -0.003723037 0.001356409 -0.001918654 5 6 0.004841110 0.003558254 0.003553228 6 6 -0.000368114 0.001899096 -0.003216141 7 1 -0.000097350 0.000381489 -0.000085471 8 1 0.001960032 0.004053377 -0.002952242 9 1 0.000406515 -0.005058561 0.001798062 10 1 -0.000502289 -0.001517768 0.000175798 11 1 -0.000122996 0.000123146 -0.000041264 12 1 -0.000120053 0.001287223 -0.001389489 13 1 -0.000095831 -0.000030200 0.000147987 14 1 0.000582162 0.001483842 -0.000214753 15 1 0.000135374 -0.001293731 0.001382016 16 1 -0.000209646 -0.000251093 0.000235195 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058561 RMS 0.002213229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003527644 RMS 0.001187051 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 --- -0.20399 -0.05459 0.00818 0.01014 0.01210 Eigenvalues --- 0.01752 0.02057 0.02067 0.02387 0.02603 Eigenvalues --- 0.02609 0.02659 0.02957 0.03591 0.05276 Eigenvalues --- 0.05511 0.05895 0.06078 0.06656 0.06887 Eigenvalues --- 0.07283 0.08363 0.09066 0.11152 0.13134 Eigenvalues --- 0.13503 0.14698 0.28080 0.31796 0.32318 Eigenvalues --- 0.35020 0.35158 0.35199 0.35414 0.35764 Eigenvalues --- 0.35778 0.35873 0.35924 0.39624 0.41727 Eigenvalues --- 0.44583 0.674781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23307 -0.00261 -0.00424 -0.23265 0.00002 R6 R7 R8 R9 R10 1 0.56683 0.00260 0.00425 -0.23307 0.00424 R11 R12 R13 R14 R15 1 0.00261 0.23265 -0.00002 -0.00425 -0.00260 R16 A1 A2 A3 A4 1 -0.56683 -0.03180 -0.02597 0.00752 0.00109 A5 A6 A7 A8 A9 1 -0.00081 -0.00017 -0.09154 0.03177 0.02609 A10 A11 A12 A13 A14 1 -0.00090 -0.01329 -0.00733 -0.09249 -0.01313 A15 A16 A17 A18 A19 1 -0.00052 0.02597 0.03180 -0.00752 -0.00109 A20 A21 A22 A23 A24 1 0.00081 0.00017 -0.02609 -0.03177 0.00733 A25 A26 A27 A28 A29 1 0.09249 0.00052 0.01313 0.09154 0.01329 A30 D1 D2 D3 D4 1 0.00090 0.09901 0.09879 -0.01403 -0.01425 D5 D6 D7 D8 D9 1 0.04791 0.09866 -0.01404 0.04799 0.09874 D10 D11 D12 D13 D14 1 -0.01397 0.00062 0.00912 -0.00128 0.00180 D15 D16 D17 D18 D19 1 0.01030 -0.00010 -0.00865 -0.00015 -0.01055 D20 D21 D22 D23 D24 1 -0.04815 -0.04793 0.01403 0.01425 -0.09901 D25 D26 D27 D28 D29 1 -0.09879 0.01404 -0.09866 0.01397 -0.09874 D30 D31 D32 D33 D34 1 0.04815 0.04793 -0.00062 0.00865 -0.00180 D35 D36 D37 D38 D39 1 0.00128 0.01055 0.00010 -0.00912 0.00015 D40 D41 D42 1 -0.01030 -0.04791 -0.04799 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05354 0.23307 0.00000 -0.20399 2 R2 0.00409 -0.00261 0.00000 -0.05459 3 R3 0.00300 -0.00424 -0.00735 0.00818 4 R4 -0.05329 -0.23265 0.00114 0.01014 5 R5 0.00000 0.00002 0.00000 0.01210 6 R6 0.58173 0.56683 -0.00013 0.01752 7 R7 -0.00409 0.00260 0.00000 0.02057 8 R8 -0.00300 0.00425 0.00000 0.02067 9 R9 -0.05354 -0.23307 0.00000 0.02387 10 R10 -0.00300 0.00424 0.00000 0.02603 11 R11 -0.00409 0.00261 -0.00013 0.02609 12 R12 0.05329 0.23265 0.00030 0.02659 13 R13 0.00000 -0.00002 0.00000 0.02957 14 R14 0.00300 -0.00425 -0.00148 0.03591 15 R15 0.00409 -0.00260 -0.00003 0.05276 16 R16 -0.58173 -0.56683 0.00000 0.05511 17 A1 -0.04057 -0.03180 0.00007 0.05895 18 A2 -0.01268 -0.02597 0.00000 0.06078 19 A3 -0.01959 0.00752 -0.00003 0.06656 20 A4 0.00121 0.00109 0.00000 0.06887 21 A5 -0.00767 -0.00081 0.00001 0.07283 22 A6 0.00655 -0.00017 -0.00041 0.08363 23 A7 -0.10926 -0.09154 -0.00027 0.09066 24 A8 0.04060 0.03177 0.00000 0.11152 25 A9 0.01291 0.02609 0.00000 0.13134 26 A10 -0.04169 -0.00090 -0.00184 0.13503 27 A11 -0.00134 -0.01329 -0.00199 0.14698 28 A12 0.01977 -0.00733 0.00000 0.28080 29 A13 -0.10999 -0.09249 0.00000 0.31796 30 A14 -0.00105 -0.01313 0.00019 0.32318 31 A15 -0.04149 -0.00052 0.00001 0.35020 32 A16 0.01268 0.02597 0.00000 0.35158 33 A17 0.04057 0.03180 0.00000 0.35199 34 A18 0.01959 -0.00752 0.00021 0.35414 35 A19 -0.00121 -0.00109 0.00035 0.35764 36 A20 0.00767 0.00081 0.00000 0.35778 37 A21 -0.00655 0.00017 0.00001 0.35873 38 A22 -0.01291 -0.02609 0.00000 0.35924 39 A23 -0.04060 -0.03177 0.00000 0.39624 40 A24 -0.01977 0.00733 -0.00617 0.41727 41 A25 0.10999 0.09249 0.00188 0.44583 42 A26 0.04149 0.00052 0.00411 0.67478 43 A27 0.00105 0.01313 0.000001000.00000 44 A28 0.10926 0.09154 0.000001000.00000 45 A29 0.00134 0.01329 0.000001000.00000 46 A30 0.04169 0.00090 0.000001000.00000 47 D1 0.16695 0.09901 0.000001000.00000 48 D2 0.16523 0.09879 0.000001000.00000 49 D3 -0.00509 -0.01403 0.000001000.00000 50 D4 -0.00681 -0.01425 0.000001000.00000 51 D5 0.05724 0.04791 0.000001000.00000 52 D6 0.16677 0.09866 0.000001000.00000 53 D7 -0.00498 -0.01404 0.000001000.00000 54 D8 0.05562 0.04799 0.000001000.00000 55 D9 0.16516 0.09874 0.000001000.00000 56 D10 -0.00660 -0.01397 0.000001000.00000 57 D11 0.00075 0.00062 0.000001000.00000 58 D12 -0.00410 0.00912 0.000001000.00000 59 D13 0.01082 -0.00128 0.000001000.00000 60 D14 -0.01021 0.00180 0.000001000.00000 61 D15 -0.01506 0.01030 0.000001000.00000 62 D16 -0.00014 -0.00010 0.000001000.00000 63 D17 0.00474 -0.00865 0.000001000.00000 64 D18 -0.00011 -0.00015 0.000001000.00000 65 D19 0.01481 -0.01055 0.000001000.00000 66 D20 -0.05721 -0.04815 0.000001000.00000 67 D21 -0.05549 -0.04793 0.000001000.00000 68 D22 0.00509 0.01403 0.000001000.00000 69 D23 0.00681 0.01425 0.000001000.00000 70 D24 -0.16695 -0.09901 0.000001000.00000 71 D25 -0.16523 -0.09879 0.000001000.00000 72 D26 0.00498 0.01404 0.000001000.00000 73 D27 -0.16677 -0.09866 0.000001000.00000 74 D28 0.00660 0.01397 0.000001000.00000 75 D29 -0.16516 -0.09874 0.000001000.00000 76 D30 0.05721 0.04815 0.000001000.00000 77 D31 0.05549 0.04793 0.000001000.00000 78 D32 -0.00075 -0.00062 0.000001000.00000 79 D33 -0.00474 0.00865 0.000001000.00000 80 D34 0.01021 -0.00180 0.000001000.00000 81 D35 -0.01082 0.00128 0.000001000.00000 82 D36 -0.01481 0.01055 0.000001000.00000 83 D37 0.00014 0.00010 0.000001000.00000 84 D38 0.00410 -0.00912 0.000001000.00000 85 D39 0.00011 0.00015 0.000001000.00000 86 D40 0.01506 -0.01030 0.000001000.00000 87 D41 -0.05724 -0.04791 0.000001000.00000 88 D42 -0.05562 -0.04799 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.45918076D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01425280 RMS(Int)= 0.00014969 Iteration 2 RMS(Cart)= 0.00017635 RMS(Int)= 0.00003769 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61596 -0.00353 0.00000 -0.01041 -0.01044 2.60552 R2 2.02788 0.00013 0.00000 0.00092 0.00092 2.02880 R3 2.02979 0.00008 0.00000 0.00030 0.00030 2.03010 R4 2.60202 0.00335 0.00000 0.01282 0.01284 2.61486 R5 2.03689 -0.00110 0.00000 -0.00095 -0.00095 2.03594 R6 4.07955 0.00095 0.00000 -0.01702 -0.01702 4.06253 R7 2.02827 0.00009 0.00000 0.00043 0.00043 2.02871 R8 2.02971 0.00014 0.00000 0.00051 0.00051 2.03021 R9 2.61596 -0.00353 0.00000 -0.01041 -0.01044 2.60552 R10 2.02979 0.00008 0.00000 0.00030 0.00030 2.03010 R11 2.02788 0.00013 0.00000 0.00092 0.00092 2.02880 R12 2.60202 0.00335 0.00000 0.01282 0.01284 2.61486 R13 2.03689 -0.00110 0.00000 -0.00095 -0.00095 2.03594 R14 2.02971 0.00014 0.00000 0.00051 0.00051 2.03021 R15 2.02827 0.00009 0.00000 0.00043 0.00043 2.02871 R16 4.07955 0.00095 0.00000 -0.01702 -0.01702 4.06253 A1 2.09874 -0.00066 0.00000 -0.00404 -0.00408 2.09466 A2 2.07331 0.00025 0.00000 0.00027 0.00022 2.07353 A3 2.01218 -0.00018 0.00000 -0.00406 -0.00411 2.00807 A4 2.11464 0.00089 0.00000 -0.00091 -0.00094 2.11370 A5 2.04142 0.00009 0.00000 0.00548 0.00548 2.04689 A6 2.04776 -0.00071 0.00000 -0.00231 -0.00230 2.04546 A7 1.77873 0.00090 0.00000 0.01702 0.01701 1.79574 A8 2.09774 -0.00015 0.00000 -0.00478 -0.00491 2.09283 A9 2.07493 -0.00016 0.00000 -0.00192 -0.00196 2.07298 A10 1.74848 0.00034 0.00000 0.00268 0.00272 1.75120 A11 1.59996 -0.00028 0.00000 -0.00137 -0.00139 1.59858 A12 2.00992 -0.00016 0.00000 -0.00223 -0.00227 2.00765 A13 1.78357 0.00027 0.00000 0.00401 0.00392 1.78749 A14 1.60217 -0.00068 0.00000 0.00050 0.00055 1.60273 A15 1.73785 0.00166 0.00000 0.01211 0.01213 1.74998 A16 2.07331 0.00025 0.00000 0.00027 0.00022 2.07353 A17 2.09874 -0.00066 0.00000 -0.00404 -0.00408 2.09466 A18 2.01218 -0.00018 0.00000 -0.00406 -0.00411 2.00807 A19 2.11464 0.00089 0.00000 -0.00092 -0.00094 2.11370 A20 2.04142 0.00009 0.00000 0.00549 0.00548 2.04689 A21 2.04776 -0.00071 0.00000 -0.00231 -0.00230 2.04546 A22 2.07493 -0.00016 0.00000 -0.00192 -0.00196 2.07298 A23 2.09774 -0.00015 0.00000 -0.00478 -0.00491 2.09283 A24 2.00992 -0.00016 0.00000 -0.00223 -0.00227 2.00765 A25 1.78357 0.00027 0.00000 0.00401 0.00392 1.78749 A26 1.73785 0.00166 0.00000 0.01211 0.01213 1.74998 A27 1.60217 -0.00068 0.00000 0.00050 0.00055 1.60273 A28 1.77873 0.00090 0.00000 0.01703 0.01701 1.79574 A29 1.59996 -0.00028 0.00000 -0.00137 -0.00139 1.59858 A30 1.74848 0.00034 0.00000 0.00268 0.00272 1.75120 D1 3.09066 -0.00031 0.00000 -0.00883 -0.00885 3.08180 D2 0.37770 -0.00082 0.00000 -0.01411 -0.01413 0.36357 D3 -0.53573 -0.00169 0.00000 -0.02785 -0.02781 -0.56354 D4 3.03449 -0.00220 0.00000 -0.03312 -0.03309 3.00140 D5 -1.17381 0.00094 0.00000 0.01648 0.01653 -1.15728 D6 -3.08275 -0.00004 0.00000 0.00346 0.00352 -3.07923 D7 0.54800 0.00109 0.00000 0.02434 0.02435 0.57234 D8 1.53766 0.00164 0.00000 0.02360 0.02363 1.56129 D9 -0.37128 0.00066 0.00000 0.01059 0.01062 -0.36066 D10 -3.02372 0.00179 0.00000 0.03146 0.03145 -2.99227 D11 -0.01238 -0.00031 0.00000 -0.00177 -0.00173 -0.01411 D12 2.08175 -0.00019 0.00000 -0.00071 -0.00071 2.08103 D13 -2.17646 -0.00031 0.00000 -0.00333 -0.00334 -2.17980 D14 2.15289 -0.00002 0.00000 0.00018 0.00024 2.15313 D15 -2.03617 0.00010 0.00000 0.00123 0.00126 -2.03491 D16 -0.01119 -0.00002 0.00000 -0.00139 -0.00136 -0.01256 D17 -2.10683 -0.00021 0.00000 -0.00208 -0.00205 -2.10888 D18 -0.01271 -0.00009 0.00000 -0.00102 -0.00103 -0.01374 D19 2.01227 -0.00021 0.00000 -0.00364 -0.00365 2.00862 D20 1.19105 -0.00226 0.00000 -0.02482 -0.02477 1.16628 D21 -1.52191 -0.00277 0.00000 -0.03009 -0.03005 -1.55196 D22 -0.53573 -0.00169 0.00000 -0.02785 -0.02781 -0.56354 D23 3.03449 -0.00220 0.00000 -0.03312 -0.03309 3.00140 D24 3.09066 -0.00031 0.00000 -0.00884 -0.00885 3.08180 D25 0.37770 -0.00082 0.00000 -0.01411 -0.01413 0.36357 D26 0.54800 0.00109 0.00000 0.02434 0.02435 0.57234 D27 -3.08275 -0.00004 0.00000 0.00346 0.00352 -3.07923 D28 -3.02372 0.00179 0.00000 0.03146 0.03145 -2.99227 D29 -0.37128 0.00066 0.00000 0.01059 0.01062 -0.36066 D30 1.19105 -0.00226 0.00000 -0.02481 -0.02477 1.16628 D31 -1.52191 -0.00277 0.00000 -0.03009 -0.03005 -1.55196 D32 -0.01238 -0.00031 0.00000 -0.00176 -0.00173 -0.01411 D33 -2.10683 -0.00021 0.00000 -0.00207 -0.00205 -2.10888 D34 2.15289 -0.00002 0.00000 0.00018 0.00024 2.15313 D35 -2.17646 -0.00031 0.00000 -0.00333 -0.00334 -2.17980 D36 2.01227 -0.00021 0.00000 -0.00364 -0.00365 2.00862 D37 -0.01119 -0.00002 0.00000 -0.00138 -0.00136 -0.01256 D38 2.08175 -0.00019 0.00000 -0.00071 -0.00071 2.08103 D39 -0.01271 -0.00009 0.00000 -0.00102 -0.00103 -0.01374 D40 -2.03617 0.00010 0.00000 0.00124 0.00126 -2.03491 D41 -1.17381 0.00094 0.00000 0.01648 0.01653 -1.15728 D42 1.53766 0.00164 0.00000 0.02360 0.02363 1.56129 Item Value Threshold Converged? Maximum Force 0.003528 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.065760 0.001800 NO RMS Displacement 0.014249 0.001200 NO Predicted change in Energy=-9.311973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074369 -0.569470 0.215351 2 6 0 0.080362 0.334115 1.245222 3 6 0 1.183024 0.284955 2.079738 4 6 0 0.914356 -1.577034 3.120143 5 6 0 -0.271687 -2.042572 2.593250 6 6 0 -0.363899 -2.422597 1.265931 7 1 0 -0.962814 -0.550208 -0.387058 8 1 0 -0.811414 0.796771 1.634342 9 1 0 -1.182201 -1.739710 3.083117 10 1 0 0.495539 -2.859977 0.792354 11 1 0 -1.310140 -2.727793 0.860981 12 1 0 0.802012 -0.946558 -0.278452 13 1 0 1.256208 0.960978 2.910483 14 1 0 2.123219 -0.042055 1.675623 15 1 0 1.839298 -1.965052 2.735430 16 1 0 0.952711 -1.235222 4.137147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378783 0.000000 3 C 2.405622 1.383726 0.000000 4 C 3.229641 2.804170 2.149797 0.000000 5 C 2.804170 2.754952 2.792357 1.378783 0.000000 6 C 2.149797 2.792357 3.222746 2.405622 1.383726 7 H 1.073593 2.129456 3.374493 4.108358 3.403975 8 H 2.103185 1.077372 2.106684 3.289504 3.045107 9 H 3.289504 3.045107 3.271135 2.103185 1.077372 10 H 2.429845 3.252643 3.467072 2.690717 2.121324 11 H 2.569498 3.384733 4.096081 3.372898 2.132760 12 H 1.074281 2.117188 2.687537 3.458406 3.255879 13 H 3.372898 2.132760 1.073545 2.569498 3.384733 14 H 2.690717 2.121324 1.074342 2.429845 3.252643 15 H 3.458406 3.255879 2.433754 1.074281 2.117188 16 H 4.108358 3.403975 2.568446 1.073593 2.129456 6 7 8 9 10 6 C 0.000000 7 H 2.568446 0.000000 8 H 3.271135 2.433790 0.000000 9 H 2.106684 3.674937 2.944514 0.000000 10 H 1.074342 2.975372 3.973522 3.052443 0.000000 11 H 1.073545 2.533794 3.642713 2.435275 1.811811 12 H 2.433754 1.812043 3.049774 3.983257 2.213983 13 H 4.096081 4.252237 2.435275 3.642713 4.434499 14 H 3.467072 3.746529 3.052443 3.973522 3.371971 15 H 2.687537 4.427590 3.983257 3.049774 2.526287 16 H 3.374493 4.960536 3.674937 2.433790 3.746529 11 12 13 14 15 11 H 0.000000 12 H 2.988693 0.000000 13 H 4.938990 3.743567 0.000000 14 H 4.434499 2.526287 1.811811 0.000000 15 H 3.743567 3.346158 2.988693 2.213983 0.000000 16 H 4.252237 4.427590 2.533794 2.975372 1.812043 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 0.603437 1.497834 0.189266 2 6 0 -0.603437 1.238266 -0.424835 3 6 0 -1.552659 0.431012 0.176843 4 6 0 -0.603437 -1.497834 0.189266 5 6 0 0.603437 -1.238266 -0.424835 6 6 0 1.552659 -0.431012 0.176843 7 1 0 1.349061 2.081289 -0.316925 8 1 0 -0.640284 1.325736 -1.498017 9 1 0 0.640284 -1.325736 -1.498017 10 1 0 1.629315 -0.433451 1.248444 11 1 0 2.461788 -0.194952 -0.343022 12 1 0 0.638552 1.546430 1.261873 13 1 0 -2.461788 0.194952 -0.343022 14 1 0 -1.629315 0.433451 1.248444 15 1 0 -0.638552 -1.546430 1.261873 16 1 0 -1.349061 -2.081289 -0.316925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390177 3.7706331 2.3966225 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 229.1033771534 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) = -231.602048589 A.U. after 12 cycles Convg = 0.9278D-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 -0.001315070 -0.002036885 -0.000113335 2 6 0.002611910 -0.001671249 0.004154774 3 6 -0.002244102 -0.000235395 -0.000351558 4 6 0.000758567 0.002273258 0.000384745 5 6 -0.000785089 0.000895312 -0.005045725 6 6 -0.000537689 0.001416953 0.001708254 7 1 -0.000023243 -0.000092544 -0.000003821 8 1 0.001434818 0.003017473 -0.002326607 9 1 0.000381279 -0.003788855 0.001440885 10 1 -0.000464808 -0.001043361 0.000244665 11 1 -0.000049214 -0.000013475 -0.000016716 12 1 -0.000197896 0.000697627 -0.000895150 13 1 -0.000000618 0.000034642 0.000041020 14 1 0.000266019 0.001127796 -0.000147714 15 1 0.000116612 -0.000663102 0.000934792 16 1 0.000048525 0.000081805 -0.000008509 ------------------------------------------------------------------- Cartesian Forces: Max 0.005045725 RMS 0.001544669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002160724 RMS 0.000797325 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 11 12 13 14 Eigenvalues --- -0.20388 -0.05424 0.00872 0.01047 0.01210 Eigenvalues --- 0.02052 0.02055 0.02066 0.02382 0.02601 Eigenvalues --- 0.02608 0.02678 0.02953 0.03538 0.05298 Eigenvalues --- 0.05496 0.05881 0.06074 0.06672 0.06876 Eigenvalues --- 0.07279 0.08351 0.09152 0.11177 0.13088 Eigenvalues --- 0.13638 0.15519 0.28045 0.31795 0.32282 Eigenvalues --- 0.35020 0.35157 0.35199 0.35413 0.35769 Eigenvalues --- 0.35778 0.35876 0.35924 0.39624 0.43685 Eigenvalues --- 0.44584 0.672851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23263 -0.00261 -0.00424 -0.23282 0.00003 R6 R7 R8 R9 R10 1 0.56766 0.00261 0.00424 -0.23263 0.00424 R11 R12 R13 R14 R15 1 0.00261 0.23282 -0.00003 -0.00424 -0.00261 R16 A1 A2 A3 A4 1 -0.56766 -0.03261 -0.02645 0.00693 0.00037 A5 A6 A7 A8 A9 1 -0.00034 -0.00005 -0.09152 0.03271 0.02694 A10 A11 A12 A13 A14 1 -0.00148 -0.01331 -0.00677 -0.09134 -0.01303 A15 A16 A17 A18 A19 1 -0.00167 0.02645 0.03261 -0.00693 -0.00037 A20 A21 A22 A23 A24 1 0.00034 0.00005 -0.02694 -0.03271 0.00677 A25 A26 A27 A28 A29 1 0.09134 0.00167 0.01303 0.09152 0.01331 A30 D1 D2 D3 D4 1 0.00148 0.09812 0.09819 -0.01411 -0.01404 D5 D6 D7 D8 D9 1 0.04754 0.09825 -0.01386 0.04741 0.09811 D10 D11 D12 D13 D14 1 -0.01400 0.00039 0.00927 -0.00086 0.00115 D15 D16 D17 D18 D19 1 0.01002 -0.00011 -0.00883 0.00004 -0.01008 D20 D21 D22 D23 D24 1 -0.04717 -0.04724 0.01411 0.01404 -0.09812 D25 D26 D27 D28 D29 1 -0.09819 0.01386 -0.09825 0.01400 -0.09811 D30 D31 D32 D33 D34 1 0.04717 0.04724 -0.00039 0.00883 -0.00115 D35 D36 D37 D38 D39 1 0.00086 0.01008 0.00011 -0.00927 -0.00004 D40 D41 D42 1 -0.01002 -0.04754 -0.04741 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05308 0.23263 0.00000 -0.20388 2 R2 0.00409 -0.00261 0.00000 -0.05424 3 R3 0.00300 -0.00424 0.00425 0.00872 4 R4 -0.05355 -0.23282 0.00208 0.01047 5 R5 0.00000 0.00003 0.00000 0.01210 6 R6 0.58214 0.56766 0.00205 0.02052 7 R7 -0.00409 0.00261 0.00000 0.02055 8 R8 -0.00300 0.00424 0.00000 0.02066 9 R9 -0.05308 -0.23263 0.00000 0.02382 10 R10 -0.00300 0.00424 0.00000 0.02601 11 R11 -0.00409 0.00261 -0.00009 0.02608 12 R12 0.05355 0.23282 0.00047 0.02678 13 R13 0.00000 -0.00003 0.00000 0.02953 14 R14 0.00300 -0.00424 -0.00024 0.03538 15 R15 0.00409 -0.00261 -0.00003 0.05298 16 R16 -0.58214 -0.56766 0.00000 0.05496 17 A1 -0.04199 -0.03261 0.00002 0.05881 18 A2 -0.01340 -0.02645 0.00000 0.06074 19 A3 -0.02026 0.00693 0.00008 0.06672 20 A4 0.00035 0.00037 0.00000 0.06876 21 A5 -0.00711 -0.00034 -0.00005 0.07279 22 A6 0.00674 -0.00005 -0.00016 0.08351 23 A7 -0.10996 -0.09152 0.00028 0.09152 24 A8 0.04241 0.03271 0.00000 0.11177 25 A9 0.01398 0.02694 0.00000 0.13088 26 A10 -0.04185 -0.00148 0.00047 0.13638 27 A11 -0.00111 -0.01331 -0.00145 0.15519 28 A12 0.02035 -0.00677 0.00000 0.28045 29 A13 -0.10944 -0.09134 0.00000 0.31795 30 A14 -0.00095 -0.01303 0.00014 0.32282 31 A15 -0.04229 -0.00167 0.00001 0.35020 32 A16 0.01340 0.02645 0.00000 0.35157 33 A17 0.04199 0.03261 0.00000 0.35199 34 A18 0.02026 -0.00693 -0.00008 0.35413 35 A19 -0.00035 -0.00037 -0.00015 0.35769 36 A20 0.00711 0.00034 0.00000 0.35778 37 A21 -0.00674 0.00005 -0.00023 0.35876 38 A22 -0.01398 -0.02694 0.00000 0.35924 39 A23 -0.04241 -0.03271 0.00000 0.39624 40 A24 -0.02035 0.00677 0.00402 0.43685 41 A25 0.10944 0.09134 0.00002 0.44584 42 A26 0.04229 0.00167 0.00321 0.67285 43 A27 0.00095 0.01303 0.000001000.00000 44 A28 0.10996 0.09152 0.000001000.00000 45 A29 0.00111 0.01331 0.000001000.00000 46 A30 0.04185 0.00148 0.000001000.00000 47 D1 0.16615 0.09812 0.000001000.00000 48 D2 0.16467 0.09819 0.000001000.00000 49 D3 -0.00519 -0.01411 0.000001000.00000 50 D4 -0.00667 -0.01404 0.000001000.00000 51 D5 0.05707 0.04754 0.000001000.00000 52 D6 0.16628 0.09825 0.000001000.00000 53 D7 -0.00496 -0.01386 0.000001000.00000 54 D8 0.05534 0.04741 0.000001000.00000 55 D9 0.16455 0.09811 0.000001000.00000 56 D10 -0.00670 -0.01400 0.000001000.00000 57 D11 0.00054 0.00039 0.000001000.00000 58 D12 -0.00379 0.00927 0.000001000.00000 59 D13 0.01152 -0.00086 0.000001000.00000 60 D14 -0.01121 0.00115 0.000001000.00000 61 D15 -0.01554 0.01002 0.000001000.00000 62 D16 -0.00023 -0.00011 0.000001000.00000 63 D17 0.00440 -0.00883 0.000001000.00000 64 D18 0.00006 0.00004 0.000001000.00000 65 D19 0.01538 -0.01008 0.000001000.00000 66 D20 -0.05657 -0.04717 0.000001000.00000 67 D21 -0.05509 -0.04724 0.000001000.00000 68 D22 0.00519 0.01411 0.000001000.00000 69 D23 0.00667 0.01404 0.000001000.00000 70 D24 -0.16615 -0.09812 0.000001000.00000 71 D25 -0.16467 -0.09819 0.000001000.00000 72 D26 0.00496 0.01386 0.000001000.00000 73 D27 -0.16628 -0.09825 0.000001000.00000 74 D28 0.00670 0.01400 0.000001000.00000 75 D29 -0.16455 -0.09811 0.000001000.00000 76 D30 0.05657 0.04717 0.000001000.00000 77 D31 0.05509 0.04724 0.000001000.00000 78 D32 -0.00054 -0.00039 0.000001000.00000 79 D33 -0.00440 0.00883 0.000001000.00000 80 D34 0.01121 -0.00115 0.000001000.00000 81 D35 -0.01152 0.00086 0.000001000.00000 82 D36 -0.01538 0.01008 0.000001000.00000 83 D37 0.00023 0.00011 0.000001000.00000 84 D38 0.00379 -0.00927 0.000001000.00000 85 D39 -0.00006 -0.00004 0.000001000.00000 86 D40 0.01554 -0.01002 0.000001000.00000 87 D41 -0.05707 -0.04754 0.000001000.00000 88 D42 -0.05534 -0.04741 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.42387920D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00895996 RMS(Int)= 0.00006625 Iteration 2 RMS(Cart)= 0.00006509 RMS(Int)= 0.00001614 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60552 0.00216 0.00000 0.00650 0.00651 2.61203 R2 2.02880 0.00002 0.00000 -0.00003 -0.00003 2.02877 R3 2.03010 0.00001 0.00000 -0.00002 -0.00002 2.03008 R4 2.61486 -0.00205 0.00000 -0.00569 -0.00570 2.60916 R5 2.03594 -0.00073 0.00000 -0.00039 -0.00039 2.03555 R6 4.06253 0.00031 0.00000 -0.01398 -0.01398 4.04855 R7 2.02871 0.00005 0.00000 0.00020 0.00020 2.02891 R8 2.03021 -0.00005 0.00000 -0.00023 -0.00023 2.02998 R9 2.60552 0.00216 0.00000 0.00650 0.00651 2.61203 R10 2.03010 0.00001 0.00000 -0.00002 -0.00002 2.03008 R11 2.02880 0.00002 0.00000 -0.00003 -0.00003 2.02877 R12 2.61486 -0.00205 0.00000 -0.00569 -0.00570 2.60916 R13 2.03594 -0.00073 0.00000 -0.00039 -0.00039 2.03555 R14 2.03021 -0.00005 0.00000 -0.00023 -0.00023 2.02998 R15 2.02871 0.00005 0.00000 0.00020 0.00020 2.02891 R16 4.06253 0.00031 0.00000 -0.01398 -0.01398 4.04855 A1 2.09466 0.00005 0.00000 -0.00132 -0.00135 2.09331 A2 2.07353 -0.00019 0.00000 0.00003 0.00003 2.07357 A3 2.00807 -0.00018 0.00000 -0.00242 -0.00242 2.00565 A4 2.11370 0.00135 0.00000 0.00674 0.00670 2.12039 A5 2.04689 -0.00062 0.00000 -0.00396 -0.00397 2.04293 A6 2.04546 -0.00039 0.00000 0.00094 0.00093 2.04638 A7 1.79574 -0.00025 0.00000 0.00067 0.00061 1.79636 A8 2.09283 -0.00033 0.00000 -0.00107 -0.00106 2.09177 A9 2.07298 0.00026 0.00000 0.00126 0.00125 2.07423 A10 1.75120 0.00109 0.00000 0.00497 0.00498 1.75618 A11 1.59858 -0.00032 0.00000 -0.00005 -0.00002 1.59856 A12 2.00765 -0.00017 0.00000 -0.00298 -0.00299 2.00466 A13 1.78749 0.00046 0.00000 0.00683 0.00681 1.79430 A14 1.60273 -0.00014 0.00000 -0.00110 -0.00111 1.60161 A15 1.74998 0.00029 0.00000 0.00154 0.00157 1.75155 A16 2.07353 -0.00019 0.00000 0.00003 0.00003 2.07357 A17 2.09466 0.00005 0.00000 -0.00132 -0.00135 2.09331 A18 2.00807 -0.00018 0.00000 -0.00242 -0.00242 2.00565 A19 2.11370 0.00135 0.00000 0.00674 0.00670 2.12039 A20 2.04689 -0.00062 0.00000 -0.00396 -0.00397 2.04293 A21 2.04546 -0.00039 0.00000 0.00093 0.00093 2.04638 A22 2.07298 0.00026 0.00000 0.00126 0.00125 2.07423 A23 2.09283 -0.00033 0.00000 -0.00107 -0.00106 2.09177 A24 2.00765 -0.00017 0.00000 -0.00298 -0.00299 2.00466 A25 1.78749 0.00046 0.00000 0.00683 0.00681 1.79430 A26 1.74998 0.00029 0.00000 0.00154 0.00157 1.75155 A27 1.60273 -0.00014 0.00000 -0.00110 -0.00111 1.60161 A28 1.79574 -0.00025 0.00000 0.00067 0.00061 1.79636 A29 1.59858 -0.00032 0.00000 -0.00004 -0.00002 1.59856 A30 1.75120 0.00109 0.00000 0.00497 0.00498 1.75618 D1 3.08180 0.00016 0.00000 -0.00303 -0.00306 3.07875 D2 0.36357 -0.00059 0.00000 -0.01282 -0.01283 0.35074 D3 -0.56354 -0.00058 0.00000 -0.01184 -0.01185 -0.57540 D4 3.00140 -0.00133 0.00000 -0.02163 -0.02163 2.97978 D5 -1.15728 0.00126 0.00000 0.01293 0.01292 -1.14436 D6 -3.07923 0.00023 0.00000 0.00679 0.00679 -3.07244 D7 0.57234 0.00082 0.00000 0.01367 0.01366 0.58600 D8 1.56129 0.00195 0.00000 0.02158 0.02158 1.58287 D9 -0.36066 0.00092 0.00000 0.01544 0.01545 -0.34521 D10 -2.99227 0.00151 0.00000 0.02232 0.02232 -2.96995 D11 -0.01411 0.00039 0.00000 0.00109 0.00107 -0.01303 D12 2.08103 0.00023 0.00000 0.00194 0.00193 2.08296 D13 -2.17980 0.00005 0.00000 -0.00058 -0.00060 -2.18040 D14 2.15313 0.00037 0.00000 0.00216 0.00215 2.15528 D15 -2.03491 0.00021 0.00000 0.00301 0.00301 -2.03190 D16 -0.01256 0.00003 0.00000 0.00049 0.00048 -0.01208 D17 -2.10888 0.00025 0.00000 -0.00032 -0.00032 -2.10920 D18 -0.01374 0.00009 0.00000 0.00053 0.00053 -0.01320 D19 2.00862 -0.00009 0.00000 -0.00199 -0.00199 2.00662 D20 1.16628 -0.00054 0.00000 -0.00909 -0.00912 1.15716 D21 -1.55196 -0.00128 0.00000 -0.01888 -0.01889 -1.57085 D22 -0.56354 -0.00058 0.00000 -0.01184 -0.01185 -0.57540 D23 3.00140 -0.00133 0.00000 -0.02163 -0.02163 2.97978 D24 3.08180 0.00016 0.00000 -0.00303 -0.00306 3.07875 D25 0.36357 -0.00059 0.00000 -0.01283 -0.01283 0.35074 D26 0.57234 0.00082 0.00000 0.01367 0.01366 0.58600 D27 -3.07923 0.00023 0.00000 0.00679 0.00679 -3.07244 D28 -2.99227 0.00151 0.00000 0.02232 0.02232 -2.96995 D29 -0.36066 0.00092 0.00000 0.01544 0.01545 -0.34521 D30 1.16628 -0.00054 0.00000 -0.00909 -0.00912 1.15716 D31 -1.55196 -0.00128 0.00000 -0.01888 -0.01889 -1.57085 D32 -0.01411 0.00039 0.00000 0.00108 0.00107 -0.01303 D33 -2.10888 0.00025 0.00000 -0.00032 -0.00032 -2.10920 D34 2.15313 0.00037 0.00000 0.00215 0.00215 2.15528 D35 -2.17980 0.00005 0.00000 -0.00059 -0.00060 -2.18040 D36 2.00862 -0.00009 0.00000 -0.00199 -0.00199 2.00662 D37 -0.01256 0.00003 0.00000 0.00048 0.00048 -0.01208 D38 2.08103 0.00023 0.00000 0.00194 0.00193 2.08296 D39 -0.01374 0.00009 0.00000 0.00053 0.00053 -0.01320 D40 -2.03491 0.00021 0.00000 0.00301 0.00301 -2.03190 D41 -1.15728 0.00126 0.00000 0.01293 0.01292 -1.14436 D42 1.56129 0.00195 0.00000 0.02158 0.02158 1.58287 Item Value Threshold Converged? Maximum Force 0.002161 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.043068 0.001800 NO RMS Displacement 0.008959 0.001200 NO Predicted change in Energy=-4.146388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076065 -0.574864 0.218467 2 6 0 0.088122 0.334947 1.246008 3 6 0 1.184184 0.286144 2.084236 4 6 0 0.914749 -1.571086 3.117664 5 6 0 -0.269543 -2.047611 2.587633 6 6 0 -0.367229 -2.422865 1.262492 7 1 0 -0.965695 -0.550174 -0.381969 8 1 0 -0.800093 0.813776 1.622941 9 1 0 -1.179901 -1.762501 3.087876 10 1 0 0.488142 -2.862539 0.783974 11 1 0 -1.315298 -2.729016 0.862285 12 1 0 0.796023 -0.955568 -0.280119 13 1 0 1.253929 0.965360 2.912807 14 1 0 2.127483 -0.038162 1.685532 15 1 0 1.843385 -1.955234 2.738025 16 1 0 0.948008 -1.232036 4.135756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382228 0.000000 3 C 2.410530 1.380709 0.000000 4 C 3.221725 2.796313 2.142398 0.000000 5 C 2.796313 2.757619 2.795199 1.382228 0.000000 6 C 2.142398 2.795199 3.228137 2.410530 1.380709 7 H 1.073579 2.131731 3.376917 4.101921 3.397865 8 H 2.103589 1.077164 2.104411 3.295822 3.065885 9 H 3.295822 3.065885 3.285291 2.103589 1.077164 10 H 2.423135 3.255366 3.476975 2.701103 2.119288 11 H 2.567210 3.391858 4.102653 3.376484 2.129494 12 H 1.074272 2.120286 2.698645 3.455125 3.248383 13 H 3.376484 2.129494 1.073653 2.567210 3.391858 14 H 2.701103 2.119288 1.074221 2.423135 3.255366 15 H 3.455125 3.248383 2.426059 1.074272 2.120286 16 H 4.101921 3.397865 2.563081 1.073579 2.131731 6 7 8 9 10 6 C 0.000000 7 H 2.563081 0.000000 8 H 3.285291 2.430524 0.000000 9 H 2.104411 3.681772 2.987891 0.000000 10 H 1.074221 2.969864 3.984810 3.049659 0.000000 11 H 1.073653 2.533326 3.659974 2.430173 1.810071 12 H 2.426059 1.810626 3.049557 3.987331 2.205362 13 H 4.102653 4.251955 2.430173 3.659974 4.446479 14 H 3.476975 3.755591 3.049659 3.984810 3.387824 15 H 2.698645 4.427131 3.987331 3.049557 2.545231 16 H 3.376917 4.953487 3.681772 2.430524 3.755591 11 12 13 14 15 11 H 0.000000 12 H 2.984607 0.000000 13 H 4.945097 3.754253 0.000000 14 H 4.446479 2.545231 1.810071 0.000000 15 H 3.754253 3.347461 2.984607 2.205362 0.000000 16 H 4.251955 4.427131 2.533326 2.969864 1.810626 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 1.205245 1.068767 0.187657 2 6 0 0.002971 1.378806 -0.419769 3 6 0 -1.205245 1.073592 0.174719 4 6 0 -1.205245 -1.068767 0.187657 5 6 0 -0.002971 -1.378806 -0.419769 6 6 0 1.205245 -1.073592 0.174719 7 1 0 2.129420 1.264844 -0.322272 8 1 0 0.010538 1.493908 -1.490739 9 1 0 -0.010538 -1.493908 -1.490739 10 1 0 1.279652 -1.109878 1.245746 11 1 0 2.122454 -1.268339 -0.348284 12 1 0 1.265499 1.095393 1.259908 13 1 0 -2.122454 1.268339 -0.348284 14 1 0 -1.279652 1.109878 1.245746 15 1 0 -1.265499 -1.095393 1.259908 16 1 0 -2.129420 -1.264844 -0.322272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5310715 3.7818530 2.3946492 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 229.1174494947 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) = -231.602406802 A.U. after 12 cycles Convg = 0.9318D-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 -0.000051589 0.000149990 0.001438611 2 6 -0.001081565 -0.002184527 -0.000321684 3 6 0.000070233 -0.000608183 0.000392451 4 6 -0.001100403 0.000339315 -0.000876777 5 6 0.001086068 0.002182614 0.000319488 6 6 0.000123181 0.000526031 -0.000486780 7 1 -0.000085395 0.000197956 0.000040853 8 1 0.001130654 0.002328054 -0.001613514 9 1 0.000179029 -0.002884338 0.000974773 10 1 -0.000205609 -0.000759492 0.000138770 11 1 -0.000092393 0.000024432 0.000060032 12 1 -0.000042837 0.000629700 -0.000677195 13 1 -0.000093818 0.000054661 0.000030784 14 1 0.000275136 0.000729961 -0.000172679 15 1 0.000071001 -0.000641662 0.000663459 16 1 -0.000181692 -0.000084511 0.000089407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884338 RMS 0.000902008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001273438 RMS 0.000488371 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 11 12 13 14 15 Eigenvalues --- -0.20381 -0.05415 0.00978 0.01210 0.01305 Eigenvalues --- 0.01881 0.02055 0.02065 0.02380 0.02600 Eigenvalues --- 0.02609 0.02666 0.02952 0.03632 0.05307 Eigenvalues --- 0.05492 0.05875 0.06072 0.06673 0.06876 Eigenvalues --- 0.07289 0.08353 0.09143 0.11230 0.13063 Eigenvalues --- 0.14064 0.15855 0.28038 0.31794 0.32261 Eigenvalues --- 0.35020 0.35157 0.35198 0.35415 0.35770 Eigenvalues --- 0.35778 0.35878 0.35924 0.39621 0.44375 Eigenvalues --- 0.44639 0.672771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23271 -0.00261 -0.00424 -0.23264 0.00003 R6 R7 R8 R9 R10 1 0.56815 0.00261 0.00424 -0.23271 0.00424 R11 R12 R13 R14 R15 1 0.00261 0.23264 -0.00003 -0.00424 -0.00261 R16 A1 A2 A3 A4 1 -0.56815 -0.03305 -0.02676 0.00673 0.00071 A5 A6 A7 A8 A9 1 -0.00038 -0.00029 -0.09109 0.03301 0.02708 A10 A11 A12 A13 A14 1 -0.00213 -0.01291 -0.00659 -0.09142 -0.01270 A15 A16 A17 A18 A19 1 -0.00206 0.02676 0.03305 -0.00673 -0.00071 A20 A21 A22 A23 A24 1 0.00038 0.00029 -0.02708 -0.03301 0.00659 A25 A26 A27 A28 A29 1 0.09142 0.00206 0.01270 0.09109 0.01291 A30 D1 D2 D3 D4 1 0.00213 0.09788 0.09786 -0.01419 -0.01421 D5 D6 D7 D8 D9 1 0.04673 0.09781 -0.01407 0.04673 0.09781 D10 D11 D12 D13 D14 1 -0.01407 0.00048 0.00943 -0.00048 0.00088 D15 D16 D17 D18 D19 1 0.00983 -0.00008 -0.00899 -0.00004 -0.00995 D20 D21 D22 D23 D24 1 -0.04663 -0.04660 0.01419 0.01421 -0.09788 D25 D26 D27 D28 D29 1 -0.09786 0.01407 -0.09781 0.01407 -0.09781 D30 D31 D32 D33 D34 1 0.04663 0.04660 -0.00048 0.00899 -0.00088 D35 D36 D37 D38 D39 1 0.00048 0.00995 0.00008 -0.00943 0.00004 D40 D41 D42 1 -0.00983 -0.04673 -0.04673 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05315 0.23271 0.00000 -0.20381 2 R2 0.00409 -0.00261 0.00000 -0.05415 3 R3 0.00300 -0.00424 0.00133 0.00978 4 R4 -0.05331 -0.23264 0.00000 0.01210 5 R5 0.00000 0.00003 -0.00342 0.01305 6 R6 0.58253 0.56815 -0.00034 0.01881 7 R7 -0.00409 0.00261 0.00000 0.02055 8 R8 -0.00300 0.00424 0.00000 0.02065 9 R9 -0.05315 -0.23271 0.00000 0.02380 10 R10 -0.00300 0.00424 0.00000 0.02600 11 R11 -0.00409 0.00261 -0.00010 0.02609 12 R12 0.05331 0.23264 0.00005 0.02666 13 R13 0.00000 -0.00003 0.00000 0.02952 14 R14 0.00300 -0.00424 -0.00044 0.03632 15 R15 0.00409 -0.00261 0.00003 0.05307 16 R16 -0.58253 -0.56815 0.00000 0.05492 17 A1 -0.04279 -0.03305 0.00001 0.05875 18 A2 -0.01379 -0.02676 0.00000 0.06072 19 A3 -0.02044 0.00673 0.00003 0.06673 20 A4 0.00076 0.00071 0.00000 0.06876 21 A5 -0.00713 -0.00038 -0.00009 0.07289 22 A6 0.00639 -0.00029 -0.00019 0.08353 23 A7 -0.10976 -0.09109 0.00017 0.09143 24 A8 0.04291 0.03301 0.00000 0.11230 25 A9 0.01422 0.02708 0.00000 0.13063 26 A10 -0.04240 -0.00213 -0.00095 0.14064 27 A11 -0.00067 -0.01291 0.00057 0.15855 28 A12 0.02054 -0.00659 0.00000 0.28038 29 A13 -0.10981 -0.09142 0.00000 0.31794 30 A14 -0.00047 -0.01270 0.00001 0.32261 31 A15 -0.04253 -0.00206 -0.00001 0.35020 32 A16 0.01379 0.02676 0.00000 0.35157 33 A17 0.04279 0.03305 0.00000 0.35198 34 A18 0.02044 -0.00673 0.00014 0.35415 35 A19 -0.00076 -0.00071 -0.00004 0.35770 36 A20 0.00713 0.00038 0.00000 0.35778 37 A21 -0.00639 0.00029 0.00005 0.35878 38 A22 -0.01422 -0.02708 0.00000 0.35924 39 A23 -0.04291 -0.03301 0.00000 0.39621 40 A24 -0.02054 0.00659 -0.00124 0.44375 41 A25 0.10981 0.09142 0.00090 0.44639 42 A26 0.04253 0.00206 0.00189 0.67277 43 A27 0.00047 0.01270 0.000001000.00000 44 A28 0.10976 0.09109 0.000001000.00000 45 A29 0.00067 0.01291 0.000001000.00000 46 A30 0.04240 0.00213 0.000001000.00000 47 D1 0.16583 0.09788 0.000001000.00000 48 D2 0.16436 0.09786 0.000001000.00000 49 D3 -0.00540 -0.01419 0.000001000.00000 50 D4 -0.00687 -0.01421 0.000001000.00000 51 D5 0.05629 0.04673 0.000001000.00000 52 D6 0.16584 0.09781 0.000001000.00000 53 D7 -0.00522 -0.01407 0.000001000.00000 54 D8 0.05472 0.04673 0.000001000.00000 55 D9 0.16427 0.09781 0.000001000.00000 56 D10 -0.00679 -0.01407 0.000001000.00000 57 D11 0.00063 0.00048 0.000001000.00000 58 D12 -0.00355 0.00943 0.000001000.00000 59 D13 0.01207 -0.00048 0.000001000.00000 60 D14 -0.01160 0.00088 0.000001000.00000 61 D15 -0.01578 0.00983 0.000001000.00000 62 D16 -0.00016 -0.00008 0.000001000.00000 63 D17 0.00416 -0.00899 0.000001000.00000 64 D18 -0.00001 -0.00004 0.000001000.00000 65 D19 0.01561 -0.00995 0.000001000.00000 66 D20 -0.05600 -0.04663 0.000001000.00000 67 D21 -0.05453 -0.04660 0.000001000.00000 68 D22 0.00540 0.01419 0.000001000.00000 69 D23 0.00687 0.01421 0.000001000.00000 70 D24 -0.16583 -0.09788 0.000001000.00000 71 D25 -0.16436 -0.09786 0.000001000.00000 72 D26 0.00522 0.01407 0.000001000.00000 73 D27 -0.16584 -0.09781 0.000001000.00000 74 D28 0.00679 0.01407 0.000001000.00000 75 D29 -0.16427 -0.09781 0.000001000.00000 76 D30 0.05600 0.04663 0.000001000.00000 77 D31 0.05453 0.04660 0.000001000.00000 78 D32 -0.00063 -0.00048 0.000001000.00000 79 D33 -0.00416 0.00899 0.000001000.00000 80 D34 0.01160 -0.00088 0.000001000.00000 81 D35 -0.01207 0.00048 0.000001000.00000 82 D36 -0.01561 0.00995 0.000001000.00000 83 D37 0.00016 0.00008 0.000001000.00000 84 D38 0.00355 -0.00943 0.000001000.00000 85 D39 0.00001 0.00004 0.000001000.00000 86 D40 0.01578 -0.00983 0.000001000.00000 87 D41 -0.05629 -0.04673 0.000001000.00000 88 D42 -0.05472 -0.04673 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.41475753D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00662510 RMS(Int)= 0.00003886 Iteration 2 RMS(Cart)= 0.00004242 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61203 -0.00104 0.00000 -0.00209 -0.00209 2.60994 R2 2.02877 0.00005 0.00000 0.00039 0.00039 2.02916 R3 2.03008 0.00006 0.00000 0.00016 0.00016 2.03024 R4 2.60916 0.00052 0.00000 0.00246 0.00246 2.61162 R5 2.03555 -0.00046 0.00000 -0.00052 -0.00052 2.03503 R6 4.04855 0.00078 0.00000 -0.00360 -0.00359 4.04495 R7 2.02891 0.00005 0.00000 0.00033 0.00033 2.02924 R8 2.02998 0.00009 0.00000 0.00024 0.00024 2.03022 R9 2.61203 -0.00104 0.00000 -0.00209 -0.00209 2.60994 R10 2.03008 0.00006 0.00000 0.00016 0.00016 2.03024 R11 2.02877 0.00005 0.00000 0.00039 0.00039 2.02916 R12 2.60916 0.00052 0.00000 0.00246 0.00246 2.61162 R13 2.03555 -0.00046 0.00000 -0.00052 -0.00052 2.03503 R14 2.02998 0.00009 0.00000 0.00024 0.00024 2.03022 R15 2.02891 0.00005 0.00000 0.00033 0.00033 2.02924 R16 4.04855 0.00078 0.00000 -0.00360 -0.00359 4.04495 A1 2.09331 -0.00029 0.00000 -0.00225 -0.00227 2.09104 A2 2.07357 0.00000 0.00000 -0.00067 -0.00068 2.07289 A3 2.00565 -0.00004 0.00000 -0.00137 -0.00138 2.00427 A4 2.12039 -0.00008 0.00000 -0.00314 -0.00314 2.11725 A5 2.04293 0.00034 0.00000 0.00437 0.00436 2.04729 A6 2.04638 -0.00007 0.00000 0.00090 0.00089 2.04728 A7 1.79636 0.00028 0.00000 0.00491 0.00491 1.80127 A8 2.09177 -0.00021 0.00000 -0.00244 -0.00246 2.08931 A9 2.07423 0.00001 0.00000 -0.00044 -0.00044 2.07378 A10 1.75618 0.00039 0.00000 0.00317 0.00317 1.75935 A11 1.59856 -0.00016 0.00000 -0.00031 -0.00031 1.59824 A12 2.00466 -0.00005 0.00000 -0.00105 -0.00106 2.00360 A13 1.79430 0.00038 0.00000 0.00443 0.00444 1.79873 A14 1.60161 -0.00028 0.00000 -0.00035 -0.00035 1.60127 A15 1.75155 0.00057 0.00000 0.00446 0.00446 1.75600 A16 2.07357 0.00000 0.00000 -0.00067 -0.00068 2.07289 A17 2.09331 -0.00029 0.00000 -0.00225 -0.00227 2.09104 A18 2.00565 -0.00004 0.00000 -0.00137 -0.00138 2.00427 A19 2.12039 -0.00008 0.00000 -0.00314 -0.00314 2.11725 A20 2.04293 0.00034 0.00000 0.00437 0.00436 2.04729 A21 2.04638 -0.00007 0.00000 0.00090 0.00089 2.04728 A22 2.07423 0.00001 0.00000 -0.00044 -0.00044 2.07378 A23 2.09177 -0.00021 0.00000 -0.00244 -0.00246 2.08931 A24 2.00466 -0.00005 0.00000 -0.00105 -0.00106 2.00360 A25 1.79430 0.00038 0.00000 0.00443 0.00444 1.79873 A26 1.75155 0.00057 0.00000 0.00446 0.00446 1.75600 A27 1.60161 -0.00028 0.00000 -0.00035 -0.00035 1.60127 A28 1.79636 0.00028 0.00000 0.00491 0.00491 1.80127 A29 1.59856 -0.00016 0.00000 -0.00031 -0.00031 1.59824 A30 1.75618 0.00039 0.00000 0.00317 0.00317 1.75935 D1 3.07875 0.00006 0.00000 -0.00127 -0.00127 3.07747 D2 0.35074 -0.00044 0.00000 -0.00727 -0.00728 0.34346 D3 -0.57540 -0.00068 0.00000 -0.01087 -0.01086 -0.58626 D4 2.97978 -0.00117 0.00000 -0.01687 -0.01686 2.96291 D5 -1.14436 0.00049 0.00000 0.00705 0.00705 -1.13731 D6 -3.07244 -0.00009 0.00000 0.00082 0.00082 -3.07161 D7 0.58600 0.00047 0.00000 0.00946 0.00946 0.59546 D8 1.58287 0.00108 0.00000 0.01384 0.01384 1.59670 D9 -0.34521 0.00050 0.00000 0.00760 0.00761 -0.33760 D10 -2.96995 0.00105 0.00000 0.01625 0.01625 -2.95371 D11 -0.01303 0.00002 0.00000 0.00070 0.00070 -0.01234 D12 2.08296 0.00001 0.00000 0.00065 0.00064 2.08361 D13 -2.18040 -0.00003 0.00000 -0.00029 -0.00030 -2.18070 D14 2.15528 0.00006 0.00000 0.00119 0.00120 2.15648 D15 -2.03190 0.00004 0.00000 0.00114 0.00114 -2.03076 D16 -0.01208 0.00001 0.00000 0.00020 0.00020 -0.01188 D17 -2.10920 0.00002 0.00000 0.00043 0.00043 -2.10877 D18 -0.01320 0.00000 0.00000 0.00038 0.00038 -0.01283 D19 2.00662 -0.00003 0.00000 -0.00056 -0.00056 2.00606 D20 1.15716 -0.00078 0.00000 -0.00886 -0.00885 1.14830 D21 -1.57085 -0.00127 0.00000 -0.01486 -0.01486 -1.58571 D22 -0.57540 -0.00068 0.00000 -0.01087 -0.01086 -0.58626 D23 2.97978 -0.00117 0.00000 -0.01687 -0.01686 2.96291 D24 3.07875 0.00006 0.00000 -0.00127 -0.00127 3.07747 D25 0.35074 -0.00044 0.00000 -0.00727 -0.00728 0.34346 D26 0.58600 0.00047 0.00000 0.00946 0.00946 0.59546 D27 -3.07244 -0.00009 0.00000 0.00082 0.00082 -3.07161 D28 -2.96995 0.00105 0.00000 0.01625 0.01625 -2.95371 D29 -0.34521 0.00050 0.00000 0.00760 0.00761 -0.33760 D30 1.15716 -0.00078 0.00000 -0.00886 -0.00885 1.14830 D31 -1.57085 -0.00127 0.00000 -0.01486 -0.01486 -1.58571 D32 -0.01303 0.00002 0.00000 0.00070 0.00070 -0.01234 D33 -2.10920 0.00002 0.00000 0.00043 0.00043 -2.10877 D34 2.15528 0.00006 0.00000 0.00119 0.00120 2.15648 D35 -2.18040 -0.00003 0.00000 -0.00029 -0.00030 -2.18070 D36 2.00662 -0.00003 0.00000 -0.00056 -0.00056 2.00606 D37 -0.01208 0.00001 0.00000 0.00020 0.00020 -0.01188 D38 2.08296 0.00001 0.00000 0.00065 0.00064 2.08361 D39 -0.01320 0.00000 0.00000 0.00038 0.00038 -0.01283 D40 -2.03190 0.00004 0.00000 0.00114 0.00114 -2.03076 D41 -1.14436 0.00049 0.00000 0.00705 0.00705 -1.13731 D42 1.58287 0.00108 0.00000 0.01384 0.01384 1.59670 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.037233 0.001800 NO RMS Displacement 0.006623 0.001200 NO Predicted change in Energy=-1.949930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077122 -0.574667 0.219658 2 6 0 0.088373 0.338931 1.242131 3 6 0 1.183237 0.284433 2.083711 4 6 0 0.913378 -1.570252 3.117656 5 6 0 -0.269160 -2.051864 2.591201 6 6 0 -0.366232 -2.421175 1.262992 7 1 0 -0.965675 -0.546613 -0.382588 8 1 0 -0.794850 0.831697 1.611983 9 1 0 -1.180948 -1.782204 3.096787 10 1 0 0.489214 -2.860126 0.783665 11 1 0 -1.314076 -2.731134 0.864713 12 1 0 0.794635 -0.955364 -0.279689 13 1 0 1.254029 0.966917 2.909734 14 1 0 2.126690 -0.040693 1.685704 15 1 0 1.842398 -1.954430 2.738753 16 1 0 0.946310 -1.234883 4.137194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381123 0.000000 3 C 2.408579 1.382011 0.000000 4 C 3.220353 2.800573 2.140496 0.000000 5 C 2.800573 2.768342 2.797371 1.381123 0.000000 6 C 2.140496 2.797371 3.224089 2.408579 1.382011 7 H 1.073785 2.129535 3.375070 4.102486 3.405046 8 H 2.105128 1.076890 2.105909 3.309751 3.090330 9 H 3.309751 3.090330 3.299497 2.105128 1.076890 10 H 2.421191 3.256506 3.472757 2.700223 2.120285 11 H 2.568366 3.396264 4.100753 3.374160 2.129324 12 H 1.074354 2.118948 2.696992 3.454583 3.252073 13 H 3.374160 2.129324 1.073830 2.568366 3.396264 14 H 2.700223 2.120285 1.074346 2.421191 3.256506 15 H 3.454583 3.252073 2.424062 1.074354 2.118948 16 H 4.102486 3.405046 2.565394 1.073785 2.129535 6 7 8 9 10 6 C 0.000000 7 H 2.565394 0.000000 8 H 3.299497 2.430480 0.000000 9 H 2.105909 3.698524 3.030873 0.000000 10 H 1.074346 2.971396 3.995558 3.049900 0.000000 11 H 1.073830 2.539542 3.677196 2.429063 1.809714 12 H 2.424062 1.810071 3.049339 3.998398 2.202753 13 H 4.100753 4.249382 2.429063 3.677196 4.444252 14 H 3.472757 3.754532 3.049900 3.995558 3.382929 15 H 2.696992 4.428317 3.998398 3.049339 2.544359 16 H 3.375070 4.955586 3.698524 2.430480 3.754532 11 12 13 14 15 11 H 0.000000 12 H 2.984909 0.000000 13 H 4.944984 3.752150 0.000000 14 H 4.444252 2.544359 1.809714 0.000000 15 H 3.752150 3.347675 2.984909 2.202753 0.000000 16 H 4.249382 4.428317 2.539542 2.971396 1.810071 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 0.608171 1.490905 0.186438 2 6 0 -0.608171 1.243406 -0.419166 3 6 0 -1.553819 0.429341 0.174974 4 6 0 -0.608171 -1.490905 0.186438 5 6 0 0.608171 -1.243406 -0.419166 6 6 0 1.553819 -0.429341 0.174974 7 1 0 1.348286 2.078842 -0.323047 8 1 0 -0.661297 1.363537 -1.488015 9 1 0 0.661297 -1.363537 -1.488015 10 1 0 1.636442 -0.427913 1.246138 11 1 0 2.464205 -0.202258 -0.347271 12 1 0 0.650973 1.542066 1.258719 13 1 0 -2.464205 0.202258 -0.347271 14 1 0 -1.636442 0.427913 1.246138 15 1 0 -0.650973 -1.542066 1.258719 16 1 0 -1.348286 -2.078842 -0.323047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5383992 3.7715103 2.3915886 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 229.0520221337 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) = -231.602583636 A.U. after 12 cycles Convg = 0.9512D-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 -0.000601021 -0.000188223 0.000004481 2 6 0.000306981 -0.002057780 0.001481033 3 6 -0.000407862 0.000189456 0.000129666 4 6 -0.000136864 0.000501638 0.000355390 5 6 0.000339876 0.001783029 -0.001796509 6 6 -0.000369949 0.000140917 0.000249676 7 1 -0.000040062 -0.000045470 0.000017228 8 1 0.000822047 0.001723825 -0.001349072 9 1 0.000232490 -0.002171737 0.000834767 10 1 -0.000195445 -0.000446845 0.000125953 11 1 -0.000004515 0.000044536 -0.000076633 12 1 -0.000111058 0.000356260 -0.000436692 13 1 0.000024177 -0.000052887 0.000067044 14 1 0.000100855 0.000487022 -0.000079820 15 1 0.000041394 -0.000326671 0.000470668 16 1 -0.000001046 0.000062930 0.000002821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171737 RMS 0.000741641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000929706 RMS 0.000348811 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 12 13 14 15 16 Eigenvalues --- -0.20377 -0.05397 0.00882 0.01090 0.01210 Eigenvalues --- 0.02054 0.02065 0.02378 0.02378 0.02599 Eigenvalues --- 0.02609 0.02666 0.02950 0.03760 0.05323 Eigenvalues --- 0.05485 0.05869 0.06070 0.06690 0.06872 Eigenvalues --- 0.07284 0.08335 0.09145 0.11250 0.13044 Eigenvalues --- 0.14415 0.16039 0.28020 0.31793 0.32252 Eigenvalues --- 0.35020 0.35157 0.35198 0.35418 0.35770 Eigenvalues --- 0.35778 0.35882 0.35923 0.39620 0.44621 Eigenvalues --- 0.44734 0.672851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23264 -0.00261 -0.00424 -0.23259 0.00003 R6 R7 R8 R9 R10 1 0.56844 0.00261 0.00423 -0.23264 0.00424 R11 R12 R13 R14 R15 1 0.00261 0.23259 -0.00003 -0.00423 -0.00261 R16 A1 A2 A3 A4 1 -0.56844 -0.03348 -0.02707 0.00644 0.00058 A5 A6 A7 A8 A9 1 -0.00030 -0.00026 -0.09087 0.03340 0.02737 A10 A11 A12 A13 A14 1 -0.00241 -0.01300 -0.00633 -0.09113 -0.01280 A15 A16 A17 A18 A19 1 -0.00237 0.02707 0.03348 -0.00644 -0.00058 A20 A21 A22 A23 A24 1 0.00030 0.00026 -0.02737 -0.03340 0.00633 A25 A26 A27 A28 A29 1 0.09113 0.00237 0.01280 0.09087 0.01300 A30 D1 D2 D3 D4 1 0.00241 0.09759 0.09761 -0.01411 -0.01409 D5 D6 D7 D8 D9 1 0.04663 0.09757 -0.01397 0.04661 0.09755 D10 D11 D12 D13 D14 1 -0.01400 0.00042 0.00947 -0.00027 0.00063 D15 D16 D17 D18 D19 1 0.00968 -0.00006 -0.00908 -0.00003 -0.00977 D20 D21 D22 D23 D24 1 -0.04646 -0.04648 0.01411 0.01409 -0.09759 D25 D26 D27 D28 D29 1 -0.09761 0.01397 -0.09757 0.01400 -0.09755 D30 D31 D32 D33 D34 1 0.04646 0.04648 -0.00042 0.00908 -0.00063 D35 D36 D37 D38 D39 1 0.00027 0.00977 0.00006 -0.00947 0.00003 D40 D41 D42 1 -0.00968 -0.04663 -0.04661 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 0.23264 0.00000 -0.20377 2 R2 0.00409 -0.00261 0.00000 -0.05397 3 R3 0.00300 -0.00424 0.00208 0.00882 4 R4 -0.05330 -0.23259 0.00127 0.01090 5 R5 0.00000 0.00003 0.00000 0.01210 6 R6 0.58261 0.56844 0.00000 0.02054 7 R7 -0.00409 0.00261 0.00000 0.02065 8 R8 -0.00300 0.00423 0.00000 0.02378 9 R9 -0.05311 -0.23264 0.00120 0.02378 10 R10 -0.00300 0.00424 0.00000 0.02599 11 R11 -0.00409 0.00261 -0.00009 0.02609 12 R12 0.05330 0.23259 -0.00009 0.02666 13 R13 0.00000 -0.00003 0.00000 0.02950 14 R14 0.00300 -0.00423 0.00029 0.03760 15 R15 0.00409 -0.00261 -0.00002 0.05323 16 R16 -0.58261 -0.56844 0.00000 0.05485 17 A1 -0.04357 -0.03348 0.00000 0.05869 18 A2 -0.01421 -0.02707 0.00000 0.06070 19 A3 -0.02076 0.00644 0.00003 0.06690 20 A4 0.00063 0.00058 0.00000 0.06872 21 A5 -0.00707 -0.00030 -0.00008 0.07284 22 A6 0.00645 -0.00026 -0.00015 0.08335 23 A7 -0.10984 -0.09087 0.00009 0.09145 24 A8 0.04364 0.03340 0.00000 0.11250 25 A9 0.01460 0.02737 0.00000 0.13044 26 A10 -0.04251 -0.00241 0.00034 0.14415 27 A11 -0.00071 -0.01300 -0.00028 0.16039 28 A12 0.02082 -0.00633 0.00000 0.28020 29 A13 -0.10980 -0.09113 0.00000 0.31793 30 A14 -0.00056 -0.01280 0.00015 0.32252 31 A15 -0.04266 -0.00237 0.00000 0.35020 32 A16 0.01421 0.02707 0.00000 0.35157 33 A17 0.04357 0.03348 0.00000 0.35198 34 A18 0.02076 -0.00644 -0.00007 0.35418 35 A19 -0.00063 -0.00058 0.00001 0.35770 36 A20 0.00707 0.00030 0.00000 0.35778 37 A21 -0.00645 0.00026 -0.00012 0.35882 38 A22 -0.01460 -0.02737 0.00000 0.35923 39 A23 -0.04364 -0.03340 0.00000 0.39620 40 A24 -0.02082 0.00633 0.00070 0.44621 41 A25 0.10980 0.09113 0.00058 0.44734 42 A26 0.04266 0.00237 0.00147 0.67285 43 A27 0.00056 0.01280 0.000001000.00000 44 A28 0.10984 0.09087 0.000001000.00000 45 A29 0.00071 0.01300 0.000001000.00000 46 A30 0.04251 0.00241 0.000001000.00000 47 D1 0.16555 0.09759 0.000001000.00000 48 D2 0.16411 0.09761 0.000001000.00000 49 D3 -0.00533 -0.01411 0.000001000.00000 50 D4 -0.00678 -0.01409 0.000001000.00000 51 D5 0.05633 0.04663 0.000001000.00000 52 D6 0.16559 0.09757 0.000001000.00000 53 D7 -0.00517 -0.01397 0.000001000.00000 54 D8 0.05476 0.04661 0.000001000.00000 55 D9 0.16402 0.09755 0.000001000.00000 56 D10 -0.00674 -0.01400 0.000001000.00000 57 D11 0.00055 0.00042 0.000001000.00000 58 D12 -0.00345 0.00947 0.000001000.00000 59 D13 0.01242 -0.00027 0.000001000.00000 60 D14 -0.01201 0.00063 0.000001000.00000 61 D15 -0.01600 0.00968 0.000001000.00000 62 D16 -0.00014 -0.00006 0.000001000.00000 63 D17 0.00400 -0.00908 0.000001000.00000 64 D18 0.00000 -0.00003 0.000001000.00000 65 D19 0.01586 -0.00977 0.000001000.00000 66 D20 -0.05601 -0.04646 0.000001000.00000 67 D21 -0.05457 -0.04648 0.000001000.00000 68 D22 0.00533 0.01411 0.000001000.00000 69 D23 0.00678 0.01409 0.000001000.00000 70 D24 -0.16555 -0.09759 0.000001000.00000 71 D25 -0.16411 -0.09761 0.000001000.00000 72 D26 0.00517 0.01397 0.000001000.00000 73 D27 -0.16559 -0.09757 0.000001000.00000 74 D28 0.00674 0.01400 0.000001000.00000 75 D29 -0.16402 -0.09755 0.000001000.00000 76 D30 0.05601 0.04646 0.000001000.00000 77 D31 0.05457 0.04648 0.000001000.00000 78 D32 -0.00055 -0.00042 0.000001000.00000 79 D33 -0.00400 0.00908 0.000001000.00000 80 D34 0.01201 -0.00063 0.000001000.00000 81 D35 -0.01242 0.00027 0.000001000.00000 82 D36 -0.01586 0.00977 0.000001000.00000 83 D37 0.00014 0.00006 0.000001000.00000 84 D38 0.00345 -0.00947 0.000001000.00000 85 D39 0.00000 0.00003 0.000001000.00000 86 D40 0.01600 -0.00968 0.000001000.00000 87 D41 -0.05633 -0.04663 0.000001000.00000 88 D42 -0.05476 -0.04661 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.39670548D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00444032 RMS(Int)= 0.00001909 Iteration 2 RMS(Cart)= 0.00001760 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60994 0.00039 0.00000 0.00089 0.00089 2.61084 R2 2.02916 0.00002 0.00000 0.00001 0.00001 2.02917 R3 2.03024 -0.00001 0.00000 -0.00008 -0.00008 2.03016 R4 2.61162 -0.00015 0.00000 -0.00045 -0.00045 2.61117 R5 2.03503 -0.00035 0.00000 -0.00019 -0.00019 2.03484 R6 4.04495 0.00022 0.00000 -0.00495 -0.00495 4.04000 R7 2.02924 0.00002 0.00000 0.00000 0.00000 2.02924 R8 2.03022 -0.00003 0.00000 -0.00012 -0.00012 2.03010 R9 2.60994 0.00039 0.00000 0.00089 0.00089 2.61084 R10 2.03024 -0.00001 0.00000 -0.00008 -0.00008 2.03016 R11 2.02916 0.00002 0.00000 0.00001 0.00001 2.02917 R12 2.61162 -0.00015 0.00000 -0.00045 -0.00045 2.61117 R13 2.03503 -0.00035 0.00000 -0.00019 -0.00019 2.03484 R14 2.03022 -0.00003 0.00000 -0.00012 -0.00012 2.03010 R15 2.02924 0.00002 0.00000 0.00000 0.00000 2.02924 R16 4.04495 0.00022 0.00000 -0.00495 -0.00495 4.04000 A1 2.09104 0.00001 0.00000 -0.00007 -0.00007 2.09097 A2 2.07289 -0.00004 0.00000 0.00039 0.00039 2.07328 A3 2.00427 -0.00009 0.00000 -0.00130 -0.00130 2.00297 A4 2.11725 0.00085 0.00000 0.00463 0.00461 2.12187 A5 2.04729 -0.00032 0.00000 -0.00130 -0.00131 2.04598 A6 2.04728 -0.00030 0.00000 -0.00043 -0.00044 2.04684 A7 1.80127 -0.00010 0.00000 0.00068 0.00067 1.80194 A8 2.08931 -0.00006 0.00000 -0.00025 -0.00025 2.08906 A9 2.07378 0.00005 0.00000 0.00058 0.00058 2.07436 A10 1.75935 0.00039 0.00000 0.00154 0.00154 1.76090 A11 1.59824 -0.00011 0.00000 -0.00060 -0.00060 1.59764 A12 2.00360 -0.00008 0.00000 -0.00120 -0.00120 2.00240 A13 1.79873 0.00002 0.00000 0.00099 0.00098 1.79971 A14 1.60127 -0.00010 0.00000 -0.00070 -0.00069 1.60057 A15 1.75600 0.00032 0.00000 0.00153 0.00153 1.75754 A16 2.07289 -0.00004 0.00000 0.00039 0.00039 2.07328 A17 2.09104 0.00001 0.00000 -0.00007 -0.00007 2.09097 A18 2.00427 -0.00009 0.00000 -0.00130 -0.00130 2.00297 A19 2.11725 0.00085 0.00000 0.00463 0.00461 2.12187 A20 2.04729 -0.00032 0.00000 -0.00130 -0.00131 2.04598 A21 2.04728 -0.00030 0.00000 -0.00043 -0.00044 2.04684 A22 2.07378 0.00005 0.00000 0.00058 0.00058 2.07436 A23 2.08931 -0.00006 0.00000 -0.00025 -0.00025 2.08906 A24 2.00360 -0.00008 0.00000 -0.00120 -0.00120 2.00240 A25 1.79873 0.00002 0.00000 0.00099 0.00098 1.79971 A26 1.75600 0.00032 0.00000 0.00153 0.00153 1.75754 A27 1.60127 -0.00010 0.00000 -0.00070 -0.00069 1.60057 A28 1.80127 -0.00010 0.00000 0.00068 0.00067 1.80194 A29 1.59824 -0.00011 0.00000 -0.00060 -0.00060 1.59764 A30 1.75935 0.00039 0.00000 0.00154 0.00154 1.76090 D1 3.07747 0.00007 0.00000 -0.00166 -0.00166 3.07581 D2 0.34346 -0.00048 0.00000 -0.00939 -0.00939 0.33407 D3 -0.58626 -0.00023 0.00000 -0.00410 -0.00410 -0.59036 D4 2.96291 -0.00077 0.00000 -0.01184 -0.01184 2.95108 D5 -1.13731 0.00039 0.00000 0.00415 0.00415 -1.13316 D6 -3.07161 0.00000 0.00000 0.00188 0.00188 -3.06973 D7 0.59546 0.00022 0.00000 0.00403 0.00403 0.59950 D8 1.59670 0.00093 0.00000 0.01170 0.01170 1.60840 D9 -0.33760 0.00055 0.00000 0.00942 0.00942 -0.32817 D10 -2.95371 0.00076 0.00000 0.01157 0.01157 -2.94213 D11 -0.01234 0.00011 0.00000 0.00045 0.00045 -0.01189 D12 2.08361 0.00005 0.00000 0.00083 0.00083 2.08443 D13 -2.18070 -0.00003 0.00000 -0.00047 -0.00047 -2.18117 D14 2.15648 0.00016 0.00000 0.00108 0.00108 2.15757 D15 -2.03076 0.00010 0.00000 0.00146 0.00146 -2.02930 D16 -0.01188 0.00002 0.00000 0.00016 0.00016 -0.01172 D17 -2.10877 0.00010 0.00000 -0.00009 -0.00009 -2.10886 D18 -0.01283 0.00004 0.00000 0.00028 0.00028 -0.01254 D19 2.00606 -0.00004 0.00000 -0.00102 -0.00102 2.00504 D20 1.14830 -0.00034 0.00000 -0.00421 -0.00422 1.14408 D21 -1.58571 -0.00089 0.00000 -0.01195 -0.01195 -1.59766 D22 -0.58626 -0.00023 0.00000 -0.00410 -0.00410 -0.59036 D23 2.96291 -0.00077 0.00000 -0.01184 -0.01184 2.95108 D24 3.07747 0.00007 0.00000 -0.00166 -0.00166 3.07581 D25 0.34346 -0.00048 0.00000 -0.00939 -0.00939 0.33407 D26 0.59546 0.00022 0.00000 0.00403 0.00403 0.59950 D27 -3.07161 0.00000 0.00000 0.00188 0.00188 -3.06973 D28 -2.95371 0.00076 0.00000 0.01157 0.01157 -2.94213 D29 -0.33760 0.00055 0.00000 0.00942 0.00942 -0.32817 D30 1.14830 -0.00034 0.00000 -0.00421 -0.00422 1.14408 D31 -1.58571 -0.00089 0.00000 -0.01195 -0.01195 -1.59766 D32 -0.01234 0.00011 0.00000 0.00045 0.00045 -0.01189 D33 -2.10877 0.00010 0.00000 -0.00009 -0.00009 -2.10886 D34 2.15648 0.00016 0.00000 0.00108 0.00108 2.15757 D35 -2.18070 -0.00003 0.00000 -0.00047 -0.00047 -2.18117 D36 2.00606 -0.00004 0.00000 -0.00102 -0.00102 2.00504 D37 -0.01188 0.00002 0.00000 0.00016 0.00016 -0.01172 D38 2.08361 0.00005 0.00000 0.00083 0.00083 2.08443 D39 -0.01283 0.00004 0.00000 0.00028 0.00028 -0.01254 D40 -2.03076 0.00010 0.00000 0.00146 0.00146 -2.02930 D41 -1.13731 0.00039 0.00000 0.00415 0.00415 -1.13316 D42 1.59670 0.00093 0.00000 0.01170 0.01170 1.60840 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.021325 0.001800 NO RMS Displacement 0.004438 0.001200 NO Predicted change in Energy=-1.064756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078731 -0.576265 0.219400 2 6 0 0.091213 0.337848 1.241323 3 6 0 1.183598 0.284208 2.085783 4 6 0 0.913852 -1.568172 3.118467 5 6 0 -0.266791 -2.052993 2.589469 6 6 0 -0.367374 -2.420619 1.261301 7 1 0 -0.967974 -0.545587 -0.381705 8 1 0 -0.789390 0.839672 1.604904 9 1 0 -1.178617 -1.793489 3.100066 10 1 0 0.486055 -2.860071 0.778990 11 1 0 -1.316210 -2.730856 0.865610 12 1 0 0.790702 -0.958793 -0.282507 13 1 0 1.252370 0.968250 2.910686 14 1 0 2.128576 -0.040207 1.691000 15 1 0 1.844776 -1.950340 2.742330 16 1 0 0.944144 -1.234013 4.138488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381596 0.000000 3 C 2.411902 1.381773 0.000000 4 C 3.220821 2.798807 2.137876 0.000000 5 C 2.798807 2.767994 2.796398 1.381596 0.000000 6 C 2.137876 2.796398 3.225117 2.411902 1.381773 7 H 1.073789 2.129919 3.377325 4.103432 3.404675 8 H 2.104645 1.076791 2.105342 3.315059 3.099998 9 H 3.315059 3.099998 3.305398 2.104645 1.076791 10 H 2.418242 3.255202 3.475740 2.706504 2.120374 11 H 2.567335 3.396902 4.102253 3.376444 2.128959 12 H 1.074314 2.119580 2.703371 3.457331 3.250202 13 H 3.376444 2.128959 1.073829 2.567335 3.396902 14 H 2.706504 2.120374 1.074282 2.418242 3.255202 15 H 3.457331 3.250202 2.421037 1.074314 2.119580 16 H 4.103432 3.404675 2.564359 1.073789 2.129919 6 7 8 9 10 6 C 0.000000 7 H 2.564359 0.000000 8 H 3.305398 2.428467 0.000000 9 H 2.105342 3.704640 3.052956 0.000000 10 H 1.074282 2.969554 3.999624 3.048954 0.000000 11 H 1.073829 2.540170 3.684123 2.427011 1.808965 12 H 2.421037 1.809287 3.048521 4.002091 2.198737 13 H 4.102253 4.249879 2.427011 3.684123 4.448304 14 H 3.475740 3.760337 3.048954 3.999624 3.388402 15 H 2.703371 4.432211 4.002091 3.048521 2.555080 16 H 3.377325 4.956034 3.704640 2.428467 3.760337 11 12 13 14 15 11 H 0.000000 12 H 2.982861 0.000000 13 H 4.946041 3.758073 0.000000 14 H 4.448304 2.555080 1.808965 0.000000 15 H 3.758073 3.353189 2.982861 2.198737 0.000000 16 H 4.249879 4.432211 2.540170 2.969554 1.809287 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 1.205937 1.067304 0.185335 2 6 0 0.003306 1.383993 -0.416491 3 6 0 -1.205937 1.070542 0.174083 4 6 0 -1.205937 -1.067304 0.185335 5 6 0 -0.003306 -1.383993 -0.416491 6 6 0 1.205937 -1.070542 0.174083 7 1 0 2.128217 1.269355 -0.326131 8 1 0 0.008983 1.526452 -1.483801 9 1 0 -0.008983 -1.526452 -1.483801 10 1 0 1.284234 -1.105016 1.244954 11 1 0 2.121595 -1.270695 -0.349955 12 1 0 1.270791 1.093646 1.257367 13 1 0 -2.121595 1.270695 -0.349955 14 1 0 -1.284234 1.105016 1.244954 15 1 0 -1.270791 -1.093646 1.257367 16 1 0 -2.128217 -1.269355 -0.326131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5322729 3.7769738 2.3897928 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 229.0363975665 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) = -231.602680295 A.U. after 12 cycles Convg = 0.9432D-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 0.000062706 0.000090664 0.000350878 2 6 -0.000354715 -0.001143083 0.000678184 3 6 -0.000112322 -0.000058754 -0.000229918 4 6 -0.000269900 -0.000002659 -0.000249828 5 6 0.000072754 0.001262846 -0.000540669 6 6 0.000147246 0.000043920 0.000212885 7 1 -0.000076374 0.000097733 0.000083464 8 1 0.000611362 0.001310098 -0.000958901 9 1 0.000125542 -0.001623096 0.000599509 10 1 -0.000072621 -0.000349922 0.000112134 11 1 -0.000055220 0.000030412 0.000032343 12 1 -0.000022430 0.000284198 -0.000336008 13 1 -0.000063109 0.000019848 0.000025367 14 1 0.000102684 0.000337153 -0.000126796 15 1 0.000051664 -0.000296615 0.000321751 16 1 -0.000147268 -0.000002742 0.000025608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623096 RMS 0.000477321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000664992 RMS 0.000252466 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 12 13 14 15 16 17 Eigenvalues --- -0.20374 -0.05396 0.00950 0.01210 0.01443 Eigenvalues --- 0.02054 0.02065 0.02080 0.02377 0.02599 Eigenvalues --- 0.02612 0.02671 0.02950 0.03754 0.05318 Eigenvalues --- 0.05484 0.05868 0.06069 0.06675 0.06875 Eigenvalues --- 0.07236 0.08254 0.09143 0.11290 0.13035 Eigenvalues --- 0.15008 0.16279 0.28022 0.31793 0.32243 Eigenvalues --- 0.35020 0.35157 0.35198 0.35422 0.35771 Eigenvalues --- 0.35778 0.35884 0.35923 0.39618 0.44585 Eigenvalues --- 0.44958 0.669681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23263 -0.00261 -0.00423 -0.23258 0.00003 R6 R7 R8 R9 R10 1 0.56864 0.00261 0.00423 -0.23263 0.00423 R11 R12 R13 R14 R15 1 0.00261 0.23258 -0.00003 -0.00423 -0.00261 R16 A1 A2 A3 A4 1 -0.56864 -0.03363 -0.02710 0.00639 0.00058 A5 A6 A7 A8 A9 1 -0.00028 -0.00028 -0.09084 0.03354 0.02739 A10 A11 A12 A13 A14 1 -0.00264 -0.01276 -0.00629 -0.09111 -0.01258 A15 A16 A17 A18 A19 1 -0.00258 0.02710 0.03363 -0.00639 -0.00058 A20 A21 A22 A23 A24 1 0.00028 0.00028 -0.02739 -0.03354 0.00629 A25 A26 A27 A28 A29 1 0.09111 0.00258 0.01258 0.09084 0.01276 A30 D1 D2 D3 D4 1 0.00264 0.09747 0.09748 -0.01420 -0.01419 D5 D6 D7 D8 D9 1 0.04627 0.09743 -0.01408 0.04626 0.09742 D10 D11 D12 D13 D14 1 -0.01410 0.00042 0.00957 -0.00011 0.00047 D15 D16 D17 D18 D19 1 0.00963 -0.00006 -0.00918 -0.00003 -0.00972 D20 D21 D22 D23 D24 1 -0.04611 -0.04613 0.01420 0.01419 -0.09747 D25 D26 D27 D28 D29 1 -0.09748 0.01408 -0.09743 0.01410 -0.09742 D30 D31 D32 D33 D34 1 0.04611 0.04613 -0.00042 0.00918 -0.00047 D35 D36 D37 D38 D39 1 0.00011 0.00972 0.00006 -0.00957 0.00003 D40 D41 D42 1 -0.00963 -0.04627 -0.04626 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05308 0.23263 0.00000 -0.20374 2 R2 0.00409 -0.00261 0.00000 -0.05396 3 R3 0.00300 -0.00423 0.00093 0.00950 4 R4 -0.05325 -0.23258 0.00000 0.01210 5 R5 0.00000 0.00003 -0.00180 0.01443 6 R6 0.58282 0.56864 0.00000 0.02054 7 R7 -0.00409 0.00261 0.00000 0.02065 8 R8 -0.00300 0.00423 -0.00019 0.02080 9 R9 -0.05308 -0.23263 0.00000 0.02377 10 R10 -0.00300 0.00423 0.00000 0.02599 11 R11 -0.00409 0.00261 0.00009 0.02612 12 R12 0.05325 0.23258 0.00011 0.02671 13 R13 0.00000 -0.00003 0.00000 0.02950 14 R14 0.00300 -0.00423 -0.00016 0.03754 15 R15 0.00409 -0.00261 0.00000 0.05318 16 R16 -0.58282 -0.56864 0.00000 0.05484 17 A1 -0.04381 -0.03363 0.00000 0.05868 18 A2 -0.01427 -0.02710 0.00000 0.06069 19 A3 -0.02079 0.00639 0.00003 0.06675 20 A4 0.00063 0.00058 0.00000 0.06875 21 A5 -0.00701 -0.00028 -0.00006 0.07236 22 A6 0.00639 -0.00028 -0.00009 0.08254 23 A7 -0.10986 -0.09084 0.00005 0.09143 24 A8 0.04385 0.03354 0.00000 0.11290 25 A9 0.01464 0.02739 0.00000 0.13035 26 A10 -0.04272 -0.00264 -0.00056 0.15008 27 A11 -0.00044 -0.01276 0.00031 0.16279 28 A12 0.02084 -0.00629 0.00000 0.28022 29 A13 -0.10985 -0.09111 0.00000 0.31793 30 A14 -0.00030 -0.01258 0.00000 0.32243 31 A15 -0.04283 -0.00258 0.00001 0.35020 32 A16 0.01427 0.02710 0.00000 0.35157 33 A17 0.04381 0.03363 0.00000 0.35198 34 A18 0.02079 -0.00639 0.00008 0.35422 35 A19 -0.00063 -0.00058 0.00000 0.35771 36 A20 0.00701 0.00028 0.00000 0.35778 37 A21 -0.00639 0.00028 0.00005 0.35884 38 A22 -0.01464 -0.02739 0.00000 0.35923 39 A23 -0.04385 -0.03354 0.00000 0.39618 40 A24 -0.02084 0.00629 -0.00016 0.44585 41 A25 0.10985 0.09111 -0.00020 0.44958 42 A26 0.04283 0.00258 0.00096 0.66968 43 A27 0.00030 0.01258 0.000001000.00000 44 A28 0.10986 0.09084 0.000001000.00000 45 A29 0.00044 0.01276 0.000001000.00000 46 A30 0.04272 0.00264 0.000001000.00000 47 D1 0.16540 0.09747 0.000001000.00000 48 D2 0.16399 0.09748 0.000001000.00000 49 D3 -0.00547 -0.01420 0.000001000.00000 50 D4 -0.00688 -0.01419 0.000001000.00000 51 D5 0.05594 0.04627 0.000001000.00000 52 D6 0.16542 0.09743 0.000001000.00000 53 D7 -0.00532 -0.01408 0.000001000.00000 54 D8 0.05442 0.04626 0.000001000.00000 55 D9 0.16391 0.09742 0.000001000.00000 56 D10 -0.00684 -0.01410 0.000001000.00000 57 D11 0.00054 0.00042 0.000001000.00000 58 D12 -0.00332 0.00957 0.000001000.00000 59 D13 0.01263 -0.00011 0.000001000.00000 60 D14 -0.01223 0.00047 0.000001000.00000 61 D15 -0.01608 0.00963 0.000001000.00000 62 D16 -0.00013 -0.00006 0.000001000.00000 63 D17 0.00385 -0.00918 0.000001000.00000 64 D18 0.00000 -0.00003 0.000001000.00000 65 D19 0.01595 -0.00972 0.000001000.00000 66 D20 -0.05563 -0.04611 0.000001000.00000 67 D21 -0.05422 -0.04613 0.000001000.00000 68 D22 0.00547 0.01420 0.000001000.00000 69 D23 0.00688 0.01419 0.000001000.00000 70 D24 -0.16540 -0.09747 0.000001000.00000 71 D25 -0.16399 -0.09748 0.000001000.00000 72 D26 0.00532 0.01408 0.000001000.00000 73 D27 -0.16542 -0.09743 0.000001000.00000 74 D28 0.00684 0.01410 0.000001000.00000 75 D29 -0.16391 -0.09742 0.000001000.00000 76 D30 0.05563 0.04611 0.000001000.00000 77 D31 0.05422 0.04613 0.000001000.00000 78 D32 -0.00054 -0.00042 0.000001000.00000 79 D33 -0.00385 0.00918 0.000001000.00000 80 D34 0.01223 -0.00047 0.000001000.00000 81 D35 -0.01263 0.00011 0.000001000.00000 82 D36 -0.01595 0.00972 0.000001000.00000 83 D37 0.00013 0.00006 0.000001000.00000 84 D38 0.00332 -0.00957 0.000001000.00000 85 D39 0.00000 0.00003 0.000001000.00000 86 D40 0.01608 -0.00963 0.000001000.00000 87 D41 -0.05594 -0.04627 0.000001000.00000 88 D42 -0.05442 -0.04626 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.39621677D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00380876 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61084 -0.00024 0.00000 -0.00006 -0.00006 2.61078 R2 2.02917 0.00002 0.00000 0.00017 0.00017 2.02934 R3 2.03016 0.00004 0.00000 0.00009 0.00009 2.03025 R4 2.61117 -0.00017 0.00000 -0.00007 -0.00007 2.61110 R5 2.03484 -0.00021 0.00000 -0.00031 -0.00031 2.03453 R6 4.04000 0.00054 0.00000 0.00000 0.00000 4.04000 R7 2.02924 0.00003 0.00000 0.00019 0.00019 2.02943 R8 2.03010 0.00004 0.00000 0.00007 0.00007 2.03017 R9 2.61084 -0.00024 0.00000 -0.00006 -0.00006 2.61078 R10 2.03016 0.00004 0.00000 0.00009 0.00009 2.03025 R11 2.02917 0.00002 0.00000 0.00017 0.00017 2.02934 R12 2.61117 -0.00017 0.00000 -0.00007 -0.00007 2.61110 R13 2.03484 -0.00021 0.00000 -0.00031 -0.00031 2.03453 R14 2.03010 0.00004 0.00000 0.00007 0.00007 2.03017 R15 2.02924 0.00003 0.00000 0.00019 0.00019 2.02943 R16 4.04000 0.00054 0.00000 0.00000 0.00000 4.04000 A1 2.09097 -0.00013 0.00000 -0.00139 -0.00139 2.08957 A2 2.07328 -0.00003 0.00000 -0.00031 -0.00032 2.07296 A3 2.00297 0.00000 0.00000 -0.00042 -0.00042 2.00255 A4 2.12187 -0.00013 0.00000 -0.00193 -0.00193 2.11994 A5 2.04598 0.00017 0.00000 0.00186 0.00185 2.04784 A6 2.04684 0.00008 0.00000 0.00171 0.00171 2.04855 A7 1.80194 0.00012 0.00000 0.00188 0.00188 1.80382 A8 2.08906 -0.00014 0.00000 -0.00107 -0.00108 2.08798 A9 2.07436 0.00002 0.00000 -0.00026 -0.00026 2.07409 A10 1.76090 0.00024 0.00000 0.00176 0.00176 1.76266 A11 1.59764 -0.00012 0.00000 -0.00032 -0.00032 1.59733 A12 2.00240 0.00000 0.00000 -0.00037 -0.00037 2.00203 A13 1.79971 0.00023 0.00000 0.00255 0.00255 1.80226 A14 1.60057 -0.00015 0.00000 -0.00067 -0.00067 1.59990 A15 1.75754 0.00023 0.00000 0.00224 0.00224 1.75978 A16 2.07328 -0.00003 0.00000 -0.00031 -0.00032 2.07296 A17 2.09097 -0.00013 0.00000 -0.00139 -0.00139 2.08957 A18 2.00297 0.00000 0.00000 -0.00042 -0.00042 2.00255 A19 2.12187 -0.00013 0.00000 -0.00193 -0.00193 2.11994 A20 2.04598 0.00017 0.00000 0.00186 0.00185 2.04784 A21 2.04684 0.00008 0.00000 0.00171 0.00171 2.04855 A22 2.07436 0.00002 0.00000 -0.00026 -0.00026 2.07409 A23 2.08906 -0.00014 0.00000 -0.00107 -0.00108 2.08798 A24 2.00240 0.00000 0.00000 -0.00037 -0.00037 2.00203 A25 1.79971 0.00023 0.00000 0.00255 0.00255 1.80226 A26 1.75754 0.00023 0.00000 0.00224 0.00224 1.75978 A27 1.60057 -0.00015 0.00000 -0.00067 -0.00067 1.59990 A28 1.80194 0.00012 0.00000 0.00188 0.00188 1.80382 A29 1.59764 -0.00012 0.00000 -0.00032 -0.00032 1.59733 A30 1.76090 0.00024 0.00000 0.00176 0.00176 1.76266 D1 3.07581 0.00008 0.00000 0.00014 0.00014 3.07595 D2 0.33407 -0.00028 0.00000 -0.00487 -0.00487 0.32919 D3 -0.59036 -0.00026 0.00000 -0.00441 -0.00440 -0.59477 D4 2.95108 -0.00062 0.00000 -0.00941 -0.00941 2.94166 D5 -1.13316 0.00027 0.00000 0.00330 0.00330 -1.12985 D6 -3.06973 -0.00004 0.00000 0.00030 0.00030 -3.06943 D7 0.59950 0.00021 0.00000 0.00396 0.00396 0.60346 D8 1.60840 0.00065 0.00000 0.00835 0.00835 1.61675 D9 -0.32817 0.00033 0.00000 0.00534 0.00535 -0.32283 D10 -2.94213 0.00058 0.00000 0.00901 0.00901 -2.93313 D11 -0.01189 0.00007 0.00000 0.00073 0.00073 -0.01116 D12 2.08443 0.00003 0.00000 0.00064 0.00064 2.08507 D13 -2.18117 0.00003 0.00000 0.00034 0.00034 -2.18083 D14 2.15757 0.00006 0.00000 0.00102 0.00102 2.15859 D15 -2.02930 0.00003 0.00000 0.00093 0.00093 -2.02837 D16 -0.01172 0.00003 0.00000 0.00063 0.00063 -0.01109 D17 -2.10886 0.00006 0.00000 0.00078 0.00078 -2.10808 D18 -0.01254 0.00003 0.00000 0.00069 0.00069 -0.01185 D19 2.00504 0.00003 0.00000 0.00039 0.00039 2.00543 D20 1.14408 -0.00031 0.00000 -0.00379 -0.00379 1.14029 D21 -1.59766 -0.00066 0.00000 -0.00880 -0.00880 -1.60646 D22 -0.59036 -0.00026 0.00000 -0.00441 -0.00440 -0.59477 D23 2.95108 -0.00062 0.00000 -0.00941 -0.00941 2.94166 D24 3.07581 0.00008 0.00000 0.00014 0.00014 3.07595 D25 0.33407 -0.00028 0.00000 -0.00487 -0.00487 0.32919 D26 0.59950 0.00021 0.00000 0.00396 0.00396 0.60346 D27 -3.06973 -0.00004 0.00000 0.00030 0.00030 -3.06943 D28 -2.94213 0.00058 0.00000 0.00901 0.00901 -2.93313 D29 -0.32817 0.00033 0.00000 0.00534 0.00535 -0.32283 D30 1.14408 -0.00031 0.00000 -0.00379 -0.00379 1.14029 D31 -1.59766 -0.00066 0.00000 -0.00880 -0.00880 -1.60646 D32 -0.01189 0.00007 0.00000 0.00073 0.00073 -0.01116 D33 -2.10886 0.00006 0.00000 0.00078 0.00078 -2.10808 D34 2.15757 0.00006 0.00000 0.00102 0.00102 2.15859 D35 -2.18117 0.00003 0.00000 0.00034 0.00034 -2.18083 D36 2.00504 0.00003 0.00000 0.00039 0.00039 2.00543 D37 -0.01172 0.00003 0.00000 0.00063 0.00063 -0.01109 D38 2.08443 0.00003 0.00000 0.00064 0.00064 2.08507 D39 -0.01254 0.00003 0.00000 0.00069 0.00069 -0.01185 D40 -2.02930 0.00003 0.00000 0.00093 0.00093 -2.02837 D41 -1.13316 0.00027 0.00000 0.00330 0.00330 -1.12985 D42 1.60840 0.00065 0.00000 0.00835 0.00835 1.61675 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.021419 0.001800 NO RMS Displacement 0.003809 0.001200 NO Predicted change in Energy=-5.798921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079045 -0.575915 0.220364 2 6 0 0.091586 0.340513 1.240051 3 6 0 1.183273 0.284160 2.085174 4 6 0 0.912851 -1.567964 3.118145 5 6 0 -0.267360 -2.055575 2.590836 6 6 0 -0.367059 -2.420566 1.261916 7 1 0 -0.967700 -0.543282 -0.381668 8 1 0 -0.786366 0.850051 1.598795 9 1 0 -1.179392 -1.804823 3.105079 10 1 0 0.486800 -2.859250 0.779587 11 1 0 -1.315539 -2.732923 0.866770 12 1 0 0.790246 -0.958835 -0.281597 13 1 0 1.253086 0.969728 2.908850 14 1 0 2.127980 -0.041091 1.690331 15 1 0 1.843988 -1.949770 2.742026 16 1 0 0.942851 -1.235885 4.138949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381563 0.000000 3 C 2.410537 1.381733 0.000000 4 C 3.219495 2.800713 2.137877 0.000000 5 C 2.800713 2.773932 2.798998 1.381563 0.000000 6 C 2.137877 2.798998 3.224411 2.410537 1.381733 7 H 1.073879 2.129121 3.375893 4.103064 3.407828 8 H 2.105647 1.076627 2.106246 3.323034 3.113868 9 H 3.323034 3.113868 3.314550 2.105647 1.076627 10 H 2.417960 3.256794 3.474285 2.705142 2.120206 11 H 2.568938 3.400786 4.102603 3.375135 2.128352 12 H 1.074364 2.119397 2.702056 3.456055 3.251498 13 H 3.375135 2.128352 1.073927 2.568938 3.400786 14 H 2.705142 2.120206 1.074318 2.417960 3.256794 15 H 3.456055 3.251498 2.420422 1.074364 2.119397 16 H 4.103064 3.407828 2.566385 1.073879 2.129121 6 7 8 9 10 6 C 0.000000 7 H 2.566385 0.000000 8 H 3.314550 2.428269 0.000000 9 H 2.106246 3.713987 3.077615 0.000000 10 H 1.074318 2.971160 4.006365 3.048922 0.000000 11 H 1.073927 2.544429 3.695075 2.426918 1.808862 12 H 2.420422 1.809164 3.048548 4.008084 2.197673 13 H 4.102603 4.248364 2.426918 3.695075 4.447699 14 H 3.474285 3.758805 3.048922 4.006365 3.385992 15 H 2.702056 4.431847 4.008084 3.048548 2.553485 16 H 3.375893 4.956398 3.713987 2.428269 3.758805 11 12 13 14 15 11 H 0.000000 12 H 2.983364 0.000000 13 H 4.947478 3.756664 0.000000 14 H 4.447699 2.553485 1.808862 0.000000 15 H 3.756664 3.351809 2.983364 2.197673 0.000000 16 H 4.248364 4.431847 2.544429 2.971160 1.809164 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 1.205256 1.067074 0.184749 2 6 0 0.003176 1.386962 -0.416410 3 6 0 -1.205256 1.070778 0.174274 4 6 0 -1.205256 -1.067074 0.184749 5 6 0 -0.003176 -1.386962 -0.416410 6 6 0 1.205256 -1.070778 0.174274 7 1 0 2.127254 1.271323 -0.326542 8 1 0 0.008467 1.538784 -1.482265 9 1 0 -0.008467 -1.538784 -1.482265 10 1 0 1.283068 -1.104524 1.245239 11 1 0 2.121051 -1.273000 -0.348933 12 1 0 1.270365 1.093082 1.256823 13 1 0 -2.121051 1.273000 -0.348933 14 1 0 -1.283068 1.104524 1.245239 15 1 0 -1.270365 -1.093082 1.256823 16 1 0 -2.127254 -1.271323 -0.326542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5370223 3.7692408 2.3876343 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 228.9875029146 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) = -231.602733490 A.U. after 8 cycles Convg = 0.8912D-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 -0.000224104 0.000205099 -0.000068054 2 6 -0.000129975 -0.001441734 0.000687002 3 6 -0.000013570 0.000286979 0.000072497 4 6 -0.000167964 -0.000038569 0.000259268 5 6 0.000337753 0.001353481 -0.000788337 6 6 -0.000227316 -0.000184663 0.000044985 7 1 -0.000048352 -0.000041839 0.000050094 8 1 0.000468428 0.000989575 -0.000726706 9 1 0.000099205 -0.001230676 0.000449868 10 1 -0.000068301 -0.000177025 0.000066480 11 1 0.000004287 0.000041439 -0.000062571 12 1 -0.000070811 0.000165897 -0.000212414 13 1 0.000019971 -0.000051743 0.000050740 14 1 0.000032295 0.000192319 -0.000048920 15 1 0.000017677 -0.000143329 0.000238328 16 1 -0.000029225 0.000074789 -0.000012259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441734 RMS 0.000438239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000519814 RMS 0.000186178 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 12 13 14 15 16 17 18 Eigenvalues --- -0.20372 -0.05387 0.01053 0.01084 0.01211 Eigenvalues --- 0.02053 0.02064 0.02376 0.02463 0.02598 Eigenvalues --- 0.02609 0.02676 0.02949 0.03973 0.05314 Eigenvalues --- 0.05481 0.05865 0.06068 0.06638 0.06874 Eigenvalues --- 0.07171 0.08168 0.09139 0.11307 0.13025 Eigenvalues --- 0.15338 0.16368 0.28013 0.31793 0.32246 Eigenvalues --- 0.35020 0.35157 0.35198 0.35424 0.35771 Eigenvalues --- 0.35778 0.35888 0.35923 0.39617 0.44676 Eigenvalues --- 0.45077 0.662561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23261 -0.00261 -0.00423 -0.23255 0.00002 R6 R7 R8 R9 R10 1 0.56876 0.00261 0.00423 -0.23261 0.00423 R11 R12 R13 R14 R15 1 0.00261 0.23255 -0.00002 -0.00423 -0.00261 R16 A1 A2 A3 A4 1 -0.56876 -0.03385 -0.02724 0.00625 0.00057 A5 A6 A7 A8 A9 1 -0.00028 -0.00027 -0.09070 0.03371 0.02749 A10 A11 A12 A13 A14 1 -0.00277 -0.01281 -0.00617 -0.09100 -0.01264 A15 A16 A17 A18 A19 1 -0.00270 0.02724 0.03385 -0.00625 -0.00057 A20 A21 A22 A23 A24 1 0.00028 0.00027 -0.02749 -0.03371 0.00617 A25 A26 A27 A28 A29 1 0.09100 0.00270 0.01264 0.09070 0.01281 A30 D1 D2 D3 D4 1 0.00277 0.09734 0.09735 -0.01414 -0.01414 D5 D6 D7 D8 D9 1 0.04623 0.09732 -0.01404 0.04622 0.09731 D10 D11 D12 D13 D14 1 -0.01405 0.00039 0.00960 0.00000 0.00035 D15 D16 D17 D18 D19 1 0.00956 -0.00004 -0.00924 -0.00003 -0.00963 D20 D21 D22 D23 D24 1 -0.04609 -0.04610 0.01414 0.01414 -0.09734 D25 D26 D27 D28 D29 1 -0.09735 0.01404 -0.09732 0.01405 -0.09731 D30 D31 D32 D33 D34 1 0.04609 0.04610 -0.00039 0.00924 -0.00035 D35 D36 D37 D38 D39 1 0.00000 0.00963 0.00004 -0.00960 0.00003 D40 D41 D42 1 -0.00956 -0.04623 -0.04622 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05309 0.23261 0.00000 -0.20372 2 R2 0.00409 -0.00261 0.00000 -0.05387 3 R3 0.00300 -0.00423 -0.00035 0.01053 4 R4 -0.05323 -0.23255 -0.00136 0.01084 5 R5 0.00000 0.00002 0.00000 0.01211 6 R6 0.58283 0.56876 0.00000 0.02053 7 R7 -0.00409 0.00261 0.00000 0.02064 8 R8 -0.00300 0.00423 0.00000 0.02376 9 R9 -0.05309 -0.23261 -0.00051 0.02463 10 R10 -0.00300 0.00423 0.00000 0.02598 11 R11 -0.00409 0.00261 -0.00002 0.02609 12 R12 0.05323 0.23255 0.00013 0.02676 13 R13 0.00000 -0.00002 0.00000 0.02949 14 R14 0.00300 -0.00423 0.00018 0.03973 15 R15 0.00409 -0.00261 0.00002 0.05314 16 R16 -0.58283 -0.56876 0.00000 0.05481 17 A1 -0.04422 -0.03385 0.00000 0.05865 18 A2 -0.01446 -0.02724 0.00000 0.06068 19 A3 -0.02094 0.00625 -0.00003 0.06638 20 A4 0.00063 0.00057 0.00000 0.06874 21 A5 -0.00703 -0.00028 -0.00006 0.07171 22 A6 0.00641 -0.00027 -0.00006 0.08168 23 A7 -0.10987 -0.09070 0.00005 0.09139 24 A8 0.04418 0.03371 0.00000 0.11307 25 A9 0.01479 0.02749 0.00000 0.13025 26 A10 -0.04277 -0.00277 0.00022 0.15338 27 A11 -0.00049 -0.01281 -0.00011 0.16368 28 A12 0.02097 -0.00617 0.00000 0.28013 29 A13 -0.10989 -0.09100 0.00000 0.31793 30 A14 -0.00036 -0.01264 0.00011 0.32246 31 A15 -0.04287 -0.00270 -0.00001 0.35020 32 A16 0.01446 0.02724 0.00000 0.35157 33 A17 0.04422 0.03385 0.00000 0.35198 34 A18 0.02094 -0.00625 -0.00005 0.35424 35 A19 -0.00063 -0.00057 0.00000 0.35771 36 A20 0.00703 0.00028 0.00000 0.35778 37 A21 -0.00641 0.00027 -0.00007 0.35888 38 A22 -0.01479 -0.02749 0.00000 0.35923 39 A23 -0.04418 -0.03371 0.00000 0.39617 40 A24 -0.02097 0.00617 0.00042 0.44676 41 A25 0.10989 0.09100 0.00011 0.45077 42 A26 0.04287 0.00270 0.00070 0.66256 43 A27 0.00036 0.01264 0.000001000.00000 44 A28 0.10987 0.09070 0.000001000.00000 45 A29 0.00049 0.01281 0.000001000.00000 46 A30 0.04277 0.00277 0.000001000.00000 47 D1 0.16526 0.09734 0.000001000.00000 48 D2 0.16387 0.09735 0.000001000.00000 49 D3 -0.00543 -0.01414 0.000001000.00000 50 D4 -0.00683 -0.01414 0.000001000.00000 51 D5 0.05596 0.04623 0.000001000.00000 52 D6 0.16531 0.09732 0.000001000.00000 53 D7 -0.00530 -0.01404 0.000001000.00000 54 D8 0.05446 0.04622 0.000001000.00000 55 D9 0.16381 0.09731 0.000001000.00000 56 D10 -0.00680 -0.01405 0.000001000.00000 57 D11 0.00050 0.00039 0.000001000.00000 58 D12 -0.00326 0.00960 0.000001000.00000 59 D13 0.01282 0.00000 0.000001000.00000 60 D14 -0.01242 0.00035 0.000001000.00000 61 D15 -0.01618 0.00956 0.000001000.00000 62 D16 -0.00010 -0.00004 0.000001000.00000 63 D17 0.00375 -0.00924 0.000001000.00000 64 D18 -0.00001 -0.00003 0.000001000.00000 65 D19 0.01607 -0.00963 0.000001000.00000 66 D20 -0.05569 -0.04609 0.000001000.00000 67 D21 -0.05429 -0.04610 0.000001000.00000 68 D22 0.00543 0.01414 0.000001000.00000 69 D23 0.00683 0.01414 0.000001000.00000 70 D24 -0.16526 -0.09734 0.000001000.00000 71 D25 -0.16387 -0.09735 0.000001000.00000 72 D26 0.00530 0.01404 0.000001000.00000 73 D27 -0.16531 -0.09732 0.000001000.00000 74 D28 0.00680 0.01405 0.000001000.00000 75 D29 -0.16381 -0.09731 0.000001000.00000 76 D30 0.05569 0.04609 0.000001000.00000 77 D31 0.05429 0.04610 0.000001000.00000 78 D32 -0.00050 -0.00039 0.000001000.00000 79 D33 -0.00375 0.00924 0.000001000.00000 80 D34 0.01242 -0.00035 0.000001000.00000 81 D35 -0.01282 0.00000 0.000001000.00000 82 D36 -0.01607 0.00963 0.000001000.00000 83 D37 0.00010 0.00004 0.000001000.00000 84 D38 0.00326 -0.00960 0.000001000.00000 85 D39 0.00001 0.00003 0.000001000.00000 86 D40 0.01618 -0.00956 0.000001000.00000 87 D41 -0.05596 -0.04623 0.000001000.00000 88 D42 -0.05446 -0.04622 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.38735394D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240519 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00004 0.00000 -0.00013 -0.00013 2.61065 R2 2.02934 0.00001 0.00000 0.00000 0.00000 2.02933 R3 2.03025 -0.00002 0.00000 -0.00009 -0.00009 2.03017 R4 2.61110 0.00010 0.00000 0.00027 0.00027 2.61137 R5 2.03453 -0.00016 0.00000 -0.00008 -0.00008 2.03445 R6 4.04000 0.00018 0.00000 -0.00127 -0.00127 4.03873 R7 2.02943 0.00001 0.00000 -0.00002 -0.00002 2.02941 R8 2.03017 -0.00001 0.00000 -0.00005 -0.00006 2.03011 R9 2.61078 0.00004 0.00000 -0.00012 -0.00013 2.61065 R10 2.03025 -0.00002 0.00000 -0.00009 -0.00009 2.03017 R11 2.02934 0.00001 0.00000 0.00000 0.00000 2.02933 R12 2.61110 0.00010 0.00000 0.00027 0.00027 2.61137 R13 2.03453 -0.00016 0.00000 -0.00008 -0.00008 2.03445 R14 2.03017 -0.00001 0.00000 -0.00005 -0.00006 2.03011 R15 2.02943 0.00001 0.00000 -0.00002 -0.00002 2.02941 R16 4.04000 0.00018 0.00000 -0.00127 -0.00127 4.03873 A1 2.08957 0.00001 0.00000 0.00018 0.00018 2.08975 A2 2.07296 -0.00001 0.00000 0.00022 0.00022 2.07318 A3 2.00255 -0.00004 0.00000 -0.00058 -0.00058 2.00197 A4 2.11994 0.00046 0.00000 0.00239 0.00239 2.12233 A5 2.04784 -0.00012 0.00000 0.00012 0.00011 2.04795 A6 2.04855 -0.00020 0.00000 -0.00069 -0.00070 2.04785 A7 1.80382 -0.00006 0.00000 0.00024 0.00024 1.80406 A8 2.08798 -0.00001 0.00000 -0.00015 -0.00015 2.08784 A9 2.07409 0.00002 0.00000 0.00037 0.00037 2.07446 A10 1.76266 0.00017 0.00000 0.00077 0.00077 1.76343 A11 1.59733 -0.00006 0.00000 -0.00064 -0.00064 1.59668 A12 2.00203 -0.00003 0.00000 -0.00043 -0.00043 2.00160 A13 1.80226 -0.00002 0.00000 0.00022 0.00022 1.80248 A14 1.59990 -0.00007 0.00000 -0.00067 -0.00067 1.59923 A15 1.75978 0.00017 0.00000 0.00073 0.00073 1.76051 A16 2.07296 -0.00001 0.00000 0.00022 0.00022 2.07318 A17 2.08957 0.00001 0.00000 0.00018 0.00018 2.08975 A18 2.00255 -0.00004 0.00000 -0.00058 -0.00058 2.00197 A19 2.11994 0.00046 0.00000 0.00239 0.00239 2.12233 A20 2.04784 -0.00012 0.00000 0.00012 0.00011 2.04795 A21 2.04855 -0.00020 0.00000 -0.00069 -0.00070 2.04785 A22 2.07409 0.00002 0.00000 0.00037 0.00037 2.07446 A23 2.08798 -0.00001 0.00000 -0.00015 -0.00015 2.08784 A24 2.00203 -0.00003 0.00000 -0.00043 -0.00043 2.00160 A25 1.80226 -0.00002 0.00000 0.00022 0.00022 1.80248 A26 1.75978 0.00017 0.00000 0.00073 0.00073 1.76051 A27 1.59990 -0.00007 0.00000 -0.00067 -0.00067 1.59923 A28 1.80382 -0.00006 0.00000 0.00024 0.00024 1.80406 A29 1.59733 -0.00006 0.00000 -0.00064 -0.00064 1.59668 A30 1.76266 0.00017 0.00000 0.00077 0.00077 1.76343 D1 3.07595 0.00002 0.00000 -0.00095 -0.00095 3.07500 D2 0.32919 -0.00032 0.00000 -0.00591 -0.00591 0.32329 D3 -0.59477 -0.00008 0.00000 -0.00150 -0.00150 -0.59627 D4 2.94166 -0.00042 0.00000 -0.00646 -0.00646 2.93520 D5 -1.12985 0.00013 0.00000 0.00145 0.00146 -1.12840 D6 -3.06943 -0.00003 0.00000 0.00039 0.00039 -3.06904 D7 0.60346 0.00003 0.00000 0.00096 0.00096 0.60441 D8 1.61675 0.00049 0.00000 0.00659 0.00659 1.62334 D9 -0.32283 0.00033 0.00000 0.00552 0.00552 -0.31730 D10 -2.93313 0.00038 0.00000 0.00609 0.00609 -2.92704 D11 -0.01116 0.00006 0.00000 0.00056 0.00056 -0.01059 D12 2.08507 0.00002 0.00000 0.00063 0.00063 2.08571 D13 -2.18083 -0.00002 0.00000 -0.00002 -0.00002 -2.18085 D14 2.15859 0.00009 0.00000 0.00082 0.00082 2.15941 D15 -2.02837 0.00006 0.00000 0.00089 0.00089 -2.02748 D16 -0.01109 0.00002 0.00000 0.00024 0.00024 -0.01085 D17 -2.10808 0.00006 0.00000 0.00033 0.00033 -2.10775 D18 -0.01185 0.00003 0.00000 0.00040 0.00040 -0.01145 D19 2.00543 -0.00001 0.00000 -0.00026 -0.00026 2.00517 D20 1.14029 -0.00018 0.00000 -0.00210 -0.00210 1.13820 D21 -1.60646 -0.00052 0.00000 -0.00705 -0.00705 -1.61351 D22 -0.59477 -0.00008 0.00000 -0.00150 -0.00150 -0.59627 D23 2.94166 -0.00042 0.00000 -0.00646 -0.00646 2.93520 D24 3.07595 0.00002 0.00000 -0.00095 -0.00095 3.07500 D25 0.32919 -0.00032 0.00000 -0.00591 -0.00591 0.32329 D26 0.60346 0.00003 0.00000 0.00096 0.00096 0.60441 D27 -3.06943 -0.00003 0.00000 0.00039 0.00039 -3.06904 D28 -2.93313 0.00038 0.00000 0.00609 0.00609 -2.92704 D29 -0.32283 0.00033 0.00000 0.00552 0.00552 -0.31730 D30 1.14029 -0.00018 0.00000 -0.00210 -0.00210 1.13820 D31 -1.60646 -0.00052 0.00000 -0.00705 -0.00705 -1.61351 D32 -0.01116 0.00006 0.00000 0.00056 0.00056 -0.01059 D33 -2.10808 0.00006 0.00000 0.00033 0.00033 -2.10775 D34 2.15859 0.00009 0.00000 0.00082 0.00082 2.15941 D35 -2.18083 -0.00002 0.00000 -0.00002 -0.00002 -2.18085 D36 2.00543 -0.00001 0.00000 -0.00026 -0.00026 2.00517 D37 -0.01109 0.00002 0.00000 0.00024 0.00024 -0.01085 D38 2.08507 0.00002 0.00000 0.00064 0.00063 2.08571 D39 -0.01185 0.00003 0.00000 0.00040 0.00040 -0.01145 D40 -2.02837 0.00006 0.00000 0.00089 0.00089 -2.02748 D41 -1.12985 0.00013 0.00000 0.00146 0.00146 -1.12840 D42 1.61675 0.00049 0.00000 0.00659 0.00659 1.62334 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.012437 0.001800 NO RMS Displacement 0.002404 0.001200 NO Predicted change in Energy=-3.198327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080093 -0.576262 0.219995 2 6 0 0.092779 0.339947 1.239412 3 6 0 1.183584 0.284066 2.085939 4 6 0 0.912882 -1.567185 3.119010 5 6 0 -0.266091 -2.056055 2.590275 6 6 0 -0.367402 -2.420459 1.261165 7 1 0 -0.969188 -0.542543 -0.381324 8 1 0 -0.783173 0.854895 1.595177 9 1 0 -1.178496 -1.811404 3.106702 10 1 0 0.485694 -2.858795 0.777241 11 1 0 -1.316272 -2.733244 0.867327 12 1 0 0.787984 -0.960193 -0.283195 13 1 0 1.252594 0.970569 2.908890 14 1 0 2.128867 -0.041454 1.692783 15 1 0 1.844973 -1.947870 2.744248 16 1 0 0.941562 -1.235444 4.139960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381497 0.000000 3 C 2.412217 1.381878 0.000000 4 C 3.220592 2.800466 2.137205 0.000000 5 C 2.800466 2.773886 2.798585 1.381497 0.000000 6 C 2.137205 2.798585 3.224944 2.412217 1.381878 7 H 1.073877 2.129166 3.377144 4.104195 3.408147 8 H 2.105625 1.076584 2.105903 3.326431 3.119491 9 H 3.326431 3.119491 3.318490 2.105625 1.076584 10 H 2.416733 3.255754 3.475244 2.708252 2.120535 11 H 2.568998 3.401231 4.103469 3.376225 2.128383 12 H 1.074319 2.119435 2.705084 3.458184 3.250972 13 H 3.376225 2.128383 1.073916 2.568998 3.401231 14 H 2.708252 2.120535 1.074288 2.416733 3.255754 15 H 3.458184 3.250972 2.419162 1.074319 2.119435 16 H 4.104195 3.408147 2.566415 1.073877 2.129166 6 7 8 9 10 6 C 0.000000 7 H 2.566415 0.000000 8 H 3.318490 2.427755 0.000000 9 H 2.105903 3.717546 3.090330 0.000000 10 H 1.074288 2.970519 4.008808 3.048434 0.000000 11 H 1.073916 2.545343 3.699825 2.425607 1.808580 12 H 2.419162 1.808788 3.048173 4.010362 2.195585 13 H 4.103469 4.248686 2.425607 3.699825 4.449280 14 H 3.475244 3.761776 3.048434 4.008808 3.387572 15 H 2.705084 4.434371 4.010362 3.048173 2.558621 16 H 3.377144 4.957125 3.717546 2.427755 3.761776 11 12 13 14 15 11 H 0.000000 12 H 2.982500 0.000000 13 H 4.948260 3.759403 0.000000 14 H 4.449280 2.558621 1.808580 0.000000 15 H 3.759403 3.355316 2.982500 2.195585 0.000000 16 H 4.248686 4.434371 2.545343 2.970519 1.808788 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 1.206097 1.066950 0.183961 2 6 0 0.003087 1.386940 -0.415128 3 6 0 -1.206097 1.070232 0.174072 4 6 0 -1.206097 -1.066950 0.183961 5 6 0 -0.003087 -1.386940 -0.415128 6 6 0 1.206097 -1.070232 0.174072 7 1 0 2.127369 1.271837 -0.328378 8 1 0 0.007692 1.545146 -1.480014 9 1 0 -0.007692 -1.545146 -1.480014 10 1 0 1.285425 -1.102994 1.244926 11 1 0 2.121262 -1.273407 -0.349845 12 1 0 1.273151 1.092530 1.255880 13 1 0 -2.121262 1.273407 -0.349845 14 1 0 -1.285425 1.102994 1.244926 15 1 0 -1.273151 -1.092530 1.255880 16 1 0 -2.127369 -1.271837 -0.328378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339130 3.7706806 2.3862166 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 228.9654037787 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) 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) = -231.602763074 A.U. after 8 cycles Convg = 0.6400D-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 0.000037784 0.000144861 0.000003604 2 6 -0.000142868 -0.000735709 0.000640453 3 6 -0.000056791 0.000127664 -0.000247930 4 6 -0.000073748 -0.000129586 0.000013936 5 6 -0.000058407 0.000821199 -0.000542290 6 6 0.000070753 -0.000133595 0.000241120 7 1 -0.000062875 0.000038657 0.000079811 8 1 0.000316679 0.000722524 -0.000566077 9 1 0.000086444 -0.000893749 0.000369472 10 1 -0.000017880 -0.000140025 0.000071275 11 1 -0.000019499 0.000031844 -0.000011304 12 1 -0.000021885 0.000118451 -0.000171325 13 1 -0.000019297 -0.000015365 0.000030224 14 1 0.000027517 0.000135932 -0.000075975 15 1 0.000037904 -0.000125255 0.000163512 16 1 -0.000103833 0.000032152 0.000001494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893749 RMS 0.000295822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370883 RMS 0.000134552 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 12 13 14 15 16 17 18 19 Eigenvalues --- -0.20371 -0.05388 0.00974 0.01211 0.01558 Eigenvalues --- 0.02053 0.02064 0.02221 0.02376 0.02598 Eigenvalues --- 0.02623 0.02690 0.02949 0.03829 0.05337 Eigenvalues --- 0.05481 0.05864 0.06068 0.06611 0.06876 Eigenvalues --- 0.07027 0.08081 0.09127 0.11331 0.13021 Eigenvalues --- 0.15756 0.16595 0.28015 0.31793 0.32231 Eigenvalues --- 0.35020 0.35157 0.35198 0.35428 0.35771 Eigenvalues --- 0.35778 0.35889 0.35923 0.39615 0.44544 Eigenvalues --- 0.45180 0.648411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23260 -0.00261 -0.00423 -0.23255 0.00002 R6 R7 R8 R9 R10 1 0.56885 0.00261 0.00423 -0.23260 0.00423 R11 R12 R13 R14 R15 1 0.00261 0.23255 -0.00002 -0.00423 -0.00261 R16 A1 A2 A3 A4 1 -0.56885 -0.03390 -0.02722 0.00625 0.00052 A5 A6 A7 A8 A9 1 -0.00026 -0.00025 -0.09071 0.03378 0.02746 A10 A11 A12 A13 A14 1 -0.00287 -0.01268 -0.00616 -0.09099 -0.01253 A15 A16 A17 A18 A19 1 -0.00279 0.02722 0.03390 -0.00625 -0.00052 A20 A21 A22 A23 A24 1 0.00026 0.00025 -0.02746 -0.03378 0.00616 A25 A26 A27 A28 A29 1 0.09099 0.00279 0.01253 0.09071 0.01268 A30 D1 D2 D3 D4 1 0.00287 0.09730 0.09731 -0.01420 -0.01419 D5 D6 D7 D8 D9 1 0.04607 0.09726 -0.01410 0.04605 0.09725 D10 D11 D12 D13 D14 1 -0.01411 0.00037 0.00966 0.00007 0.00025 D15 D16 D17 D18 D19 1 0.00954 -0.00005 -0.00932 -0.00003 -0.00962 D20 D21 D22 D23 D24 1 -0.04592 -0.04593 0.01420 0.01419 -0.09730 D25 D26 D27 D28 D29 1 -0.09731 0.01410 -0.09726 0.01411 -0.09725 D30 D31 D32 D33 D34 1 0.04592 0.04593 -0.00037 0.00932 -0.00025 D35 D36 D37 D38 D39 1 -0.00007 0.00962 0.00005 -0.00966 0.00003 D40 D41 D42 1 -0.00954 -0.04607 -0.04605 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05307 0.23260 0.00000 -0.20371 2 R2 0.00409 -0.00261 0.00000 -0.05388 3 R3 0.00300 -0.00423 0.00048 0.00974 4 R4 -0.05321 -0.23255 0.00000 0.01211 5 R5 0.00000 0.00002 -0.00100 0.01558 6 R6 0.58293 0.56885 0.00000 0.02053 7 R7 -0.00409 0.00261 0.00000 0.02064 8 R8 -0.00300 0.00423 0.00005 0.02221 9 R9 -0.05307 -0.23260 0.00000 0.02376 10 R10 -0.00300 0.00423 0.00000 0.02598 11 R11 -0.00409 0.00261 0.00008 0.02623 12 R12 0.05321 0.23255 0.00011 0.02690 13 R13 0.00000 -0.00002 0.00000 0.02949 14 R14 0.00300 -0.00423 -0.00005 0.03829 15 R15 0.00409 -0.00261 -0.00001 0.05337 16 R16 -0.58293 -0.56885 0.00000 0.05481 17 A1 -0.04430 -0.03390 0.00000 0.05864 18 A2 -0.01445 -0.02722 0.00000 0.06068 19 A3 -0.02092 0.00625 -0.00004 0.06611 20 A4 0.00058 0.00052 0.00000 0.06876 21 A5 -0.00699 -0.00026 -0.00004 0.07027 22 A6 0.00642 -0.00025 -0.00005 0.08081 23 A7 -0.10989 -0.09071 0.00000 0.09127 24 A8 0.04428 0.03378 0.00000 0.11331 25 A9 0.01476 0.02746 0.00000 0.13021 26 A10 -0.04287 -0.00287 0.00021 0.15756 27 A11 -0.00035 -0.01268 0.00018 0.16595 28 A12 0.02096 -0.00616 0.00000 0.28015 29 A13 -0.10991 -0.09099 0.00000 0.31793 30 A14 -0.00024 -0.01253 0.00001 0.32231 31 A15 -0.04294 -0.00279 0.00001 0.35020 32 A16 0.01445 0.02722 0.00000 0.35157 33 A17 0.04430 0.03390 0.00000 0.35198 34 A18 0.02092 -0.00625 0.00003 0.35428 35 A19 -0.00058 -0.00052 0.00000 0.35771 36 A20 0.00699 0.00026 0.00000 0.35778 37 A21 -0.00642 0.00025 0.00002 0.35889 38 A22 -0.01476 -0.02746 0.00000 0.35923 39 A23 -0.04428 -0.03378 0.00000 0.39615 40 A24 -0.02096 0.00616 -0.00011 0.44544 41 A25 0.10991 0.09099 0.00001 0.45180 42 A26 0.04294 0.00279 0.00048 0.64841 43 A27 0.00024 0.01253 0.000001000.00000 44 A28 0.10989 0.09071 0.000001000.00000 45 A29 0.00035 0.01268 0.000001000.00000 46 A30 0.04287 0.00287 0.000001000.00000 47 D1 0.16520 0.09730 0.000001000.00000 48 D2 0.16383 0.09731 0.000001000.00000 49 D3 -0.00550 -0.01420 0.000001000.00000 50 D4 -0.00688 -0.01419 0.000001000.00000 51 D5 0.05577 0.04607 0.000001000.00000 52 D6 0.16523 0.09726 0.000001000.00000 53 D7 -0.00538 -0.01410 0.000001000.00000 54 D8 0.05430 0.04605 0.000001000.00000 55 D9 0.16375 0.09725 0.000001000.00000 56 D10 -0.00685 -0.01411 0.000001000.00000 57 D11 0.00047 0.00037 0.000001000.00000 58 D12 -0.00320 0.00966 0.000001000.00000 59 D13 0.01292 0.00007 0.000001000.00000 60 D14 -0.01255 0.00025 0.000001000.00000 61 D15 -0.01622 0.00954 0.000001000.00000 62 D16 -0.00010 -0.00005 0.000001000.00000 63 D17 0.00366 -0.00932 0.000001000.00000 64 D18 -0.00001 -0.00003 0.000001000.00000 65 D19 0.01611 -0.00962 0.000001000.00000 66 D20 -0.05549 -0.04592 0.000001000.00000 67 D21 -0.05412 -0.04593 0.000001000.00000 68 D22 0.00550 0.01420 0.000001000.00000 69 D23 0.00688 0.01419 0.000001000.00000 70 D24 -0.16520 -0.09730 0.000001000.00000 71 D25 -0.16383 -0.09731 0.000001000.00000 72 D26 0.00538 0.01410 0.000001000.00000 73 D27 -0.16523 -0.09726 0.000001000.00000 74 D28 0.00685 0.01411 0.000001000.00000 75 D29 -0.16375 -0.09725 0.000001000.00000 76 D30 0.05549 0.04592 0.000001000.00000 77 D31 0.05412 0.04593 0.000001000.00000 78 D32 -0.00047 -0.00037 0.000001000.00000 79 D33 -0.00366 0.00932 0.000001000.00000 80 D34 0.01255 -0.00025 0.000001000.00000 81 D35 -0.01292 -0.00007 0.000001000.00000 82 D36 -0.01611 0.00962 0.000001000.00000 83 D37 0.00010 0.00005 0.000001000.00000 84 D38 0.00320 -0.00966 0.000001000.00000 85 D39 0.00001 0.00003 0.000001000.00000 86 D40 0.01622 -0.00954 0.000001000.00000 87 D41 -0.05577 -0.04607 0.000001000.00000 88 D42 -0.05430 -0.04605 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.38777729D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196167 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61065 -0.00005 0.00000 0.00010 0.00010 2.61075 R2 2.02933 0.00001 0.00000 0.00007 0.00007 2.02940 R3 2.03017 0.00002 0.00000 0.00004 0.00004 2.03021 R4 2.61137 -0.00016 0.00000 -0.00035 -0.00035 2.61102 R5 2.03445 -0.00010 0.00000 -0.00014 -0.00014 2.03431 R6 4.03873 0.00031 0.00000 0.00084 0.00084 4.03957 R7 2.02941 0.00001 0.00000 0.00007 0.00007 2.02947 R8 2.03011 0.00001 0.00000 0.00000 0.00000 2.03011 R9 2.61065 -0.00005 0.00000 0.00010 0.00010 2.61075 R10 2.03017 0.00002 0.00000 0.00004 0.00004 2.03021 R11 2.02933 0.00001 0.00000 0.00007 0.00007 2.02940 R12 2.61137 -0.00016 0.00000 -0.00035 -0.00035 2.61102 R13 2.03445 -0.00010 0.00000 -0.00014 -0.00014 2.03431 R14 2.03011 0.00001 0.00000 0.00000 0.00000 2.03011 R15 2.02941 0.00001 0.00000 0.00007 0.00007 2.02947 R16 4.03873 0.00031 0.00000 0.00084 0.00084 4.03957 A1 2.08975 -0.00006 0.00000 -0.00065 -0.00065 2.08910 A2 2.07318 -0.00001 0.00000 0.00000 0.00000 2.07319 A3 2.00197 0.00000 0.00000 -0.00011 -0.00011 2.00187 A4 2.12233 -0.00003 0.00000 -0.00052 -0.00053 2.12180 A5 2.04795 0.00004 0.00000 0.00048 0.00048 2.04843 A6 2.04785 0.00006 0.00000 0.00119 0.00119 2.04904 A7 1.80406 0.00004 0.00000 0.00070 0.00070 1.80476 A8 2.08784 -0.00006 0.00000 -0.00030 -0.00030 2.08754 A9 2.07446 0.00001 0.00000 -0.00008 -0.00008 2.07438 A10 1.76343 0.00011 0.00000 0.00061 0.00061 1.76404 A11 1.59668 -0.00007 0.00000 -0.00037 -0.00036 1.59632 A12 2.00160 0.00000 0.00000 -0.00012 -0.00012 2.00148 A13 1.80248 0.00009 0.00000 0.00091 0.00091 1.80339 A14 1.59923 -0.00008 0.00000 -0.00056 -0.00056 1.59867 A15 1.76051 0.00011 0.00000 0.00110 0.00110 1.76161 A16 2.07318 -0.00001 0.00000 0.00000 0.00000 2.07319 A17 2.08975 -0.00006 0.00000 -0.00065 -0.00065 2.08910 A18 2.00197 0.00000 0.00000 -0.00011 -0.00011 2.00187 A19 2.12233 -0.00003 0.00000 -0.00052 -0.00053 2.12180 A20 2.04795 0.00004 0.00000 0.00048 0.00048 2.04843 A21 2.04785 0.00006 0.00000 0.00119 0.00119 2.04904 A22 2.07446 0.00001 0.00000 -0.00008 -0.00008 2.07438 A23 2.08784 -0.00006 0.00000 -0.00030 -0.00030 2.08754 A24 2.00160 0.00000 0.00000 -0.00012 -0.00012 2.00148 A25 1.80248 0.00009 0.00000 0.00091 0.00091 1.80339 A26 1.76051 0.00011 0.00000 0.00110 0.00110 1.76161 A27 1.59923 -0.00008 0.00000 -0.00056 -0.00056 1.59867 A28 1.80406 0.00004 0.00000 0.00070 0.00070 1.80476 A29 1.59668 -0.00007 0.00000 -0.00036 -0.00036 1.59632 A30 1.76343 0.00011 0.00000 0.00061 0.00061 1.76404 D1 3.07500 0.00004 0.00000 0.00013 0.00013 3.07513 D2 0.32329 -0.00020 0.00000 -0.00346 -0.00346 0.31983 D3 -0.59627 -0.00008 0.00000 -0.00145 -0.00145 -0.59772 D4 2.93520 -0.00033 0.00000 -0.00503 -0.00503 2.93017 D5 -1.12840 0.00012 0.00000 0.00120 0.00120 -1.12720 D6 -3.06904 -0.00002 0.00000 0.00010 0.00010 -3.06894 D7 0.60441 0.00006 0.00000 0.00115 0.00115 0.60557 D8 1.62334 0.00035 0.00000 0.00463 0.00463 1.62797 D9 -0.31730 0.00021 0.00000 0.00353 0.00353 -0.31377 D10 -2.92704 0.00030 0.00000 0.00458 0.00459 -2.92245 D11 -0.01059 0.00005 0.00000 0.00053 0.00053 -0.01006 D12 2.08571 0.00003 0.00000 0.00053 0.00053 2.08624 D13 -2.18085 0.00003 0.00000 0.00043 0.00043 -2.18042 D14 2.15941 0.00005 0.00000 0.00074 0.00074 2.16015 D15 -2.02748 0.00003 0.00000 0.00074 0.00074 -2.02674 D16 -0.01085 0.00003 0.00000 0.00064 0.00063 -0.01022 D17 -2.10775 0.00005 0.00000 0.00061 0.00061 -2.10714 D18 -0.01145 0.00003 0.00000 0.00061 0.00060 -0.01085 D19 2.00517 0.00003 0.00000 0.00051 0.00050 2.00568 D20 1.13820 -0.00013 0.00000 -0.00157 -0.00157 1.13663 D21 -1.61351 -0.00037 0.00000 -0.00516 -0.00516 -1.61867 D22 -0.59627 -0.00008 0.00000 -0.00145 -0.00145 -0.59772 D23 2.93520 -0.00033 0.00000 -0.00503 -0.00503 2.93017 D24 3.07500 0.00004 0.00000 0.00013 0.00013 3.07513 D25 0.32329 -0.00020 0.00000 -0.00346 -0.00346 0.31983 D26 0.60441 0.00006 0.00000 0.00115 0.00115 0.60557 D27 -3.06904 -0.00002 0.00000 0.00009 0.00010 -3.06894 D28 -2.92704 0.00030 0.00000 0.00458 0.00459 -2.92245 D29 -0.31730 0.00021 0.00000 0.00353 0.00353 -0.31377 D30 1.13820 -0.00013 0.00000 -0.00157 -0.00157 1.13663 D31 -1.61351 -0.00037 0.00000 -0.00516 -0.00516 -1.61867 D32 -0.01059 0.00005 0.00000 0.00053 0.00053 -0.01006 D33 -2.10775 0.00005 0.00000 0.00061 0.00061 -2.10714 D34 2.15941 0.00005 0.00000 0.00074 0.00074 2.16015 D35 -2.18085 0.00003 0.00000 0.00043 0.00043 -2.18042 D36 2.00517 0.00003 0.00000 0.00050 0.00050 2.00568 D37 -0.01085 0.00003 0.00000 0.00063 0.00063 -0.01022 D38 2.08571 0.00003 0.00000 0.00053 0.00053 2.08624 D39 -0.01145 0.00003 0.00000 0.00061 0.00060 -0.01085 D40 -2.02748 0.00003 0.00000 0.00073 0.00074 -2.02674 D41 -1.12840 0.00012 0.00000 0.00120 0.00120 -1.12720 D42 1.62334 0.00035 0.00000 0.00463 0.00463 1.62797 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.011016 0.001800 NO RMS Displacement 0.001962 0.001200 NO Predicted change in Energy=-1.693129D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080330 -0.575916 0.220258 2 6 0 0.093081 0.341112 1.238917 3 6 0 1.183499 0.284228 2.085578 4 6 0 0.912397 -1.567223 3.119099 5 6 0 -0.266325 -2.057249 2.590737 6 6 0 -0.367285 -2.420634 1.261512 7 1 0 -0.969288 -0.541144 -0.381266 8 1 0 -0.781583 0.860094 1.591751 9 1 0 -1.178601 -1.817234 3.109405 10 1 0 0.486069 -2.858357 0.777482 11 1 0 -1.315952 -2.734296 0.867787 12 1 0 0.787503 -0.960310 -0.283044 13 1 0 1.253040 0.971297 2.908058 14 1 0 2.128592 -0.041935 1.692493 15 1 0 1.844743 -1.947450 2.744444 16 1 0 0.940643 -1.236410 4.140399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381549 0.000000 3 C 2.411748 1.381695 0.000000 4 C 3.220477 2.801447 2.137647 0.000000 5 C 2.801447 2.776459 2.799944 1.381549 0.000000 6 C 2.137647 2.799944 3.224948 2.411748 1.381695 7 H 1.073912 2.128849 3.376544 4.104405 3.409623 8 H 2.105914 1.076509 2.106427 3.330801 3.126396 9 H 3.330801 3.126396 3.323233 2.105914 1.076509 10 H 2.416783 3.256372 3.474674 2.707757 2.120321 11 H 2.569953 3.403123 4.103871 3.375797 2.128066 12 H 1.074340 2.119502 2.704821 3.458109 3.251529 13 H 3.375797 2.128066 1.073952 2.569953 3.403123 14 H 2.707757 2.120321 1.074290 2.416783 3.256372 15 H 3.458109 3.251529 2.419035 1.074340 2.119502 16 H 4.104405 3.409623 2.567802 1.073912 2.128849 6 7 8 9 10 6 C 0.000000 7 H 2.567802 0.000000 8 H 3.323233 2.427241 0.000000 9 H 2.106427 3.722499 3.103060 0.000000 10 H 1.074290 2.971571 4.012088 3.048430 0.000000 11 H 1.073952 2.547592 3.705309 2.425844 1.808542 12 H 2.419035 1.808774 3.048075 4.013551 2.195030 13 H 4.103871 4.248043 2.425844 3.705309 4.449027 14 H 3.474674 3.761190 3.048430 4.012088 3.386349 15 H 2.704821 4.434696 4.013551 3.048075 2.558258 16 H 3.376544 4.957488 3.722499 2.427241 3.761190 11 12 13 14 15 11 H 0.000000 12 H 2.982610 0.000000 13 H 4.949125 3.759117 0.000000 14 H 4.449027 2.558258 1.808542 0.000000 15 H 3.759117 3.355277 2.982610 2.195030 0.000000 16 H 4.248043 4.434696 2.547592 2.971571 1.808774 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 1.205863 1.067128 0.183611 2 6 0 0.002855 1.388226 -0.415006 3 6 0 -1.205863 1.070498 0.174171 4 6 0 -1.205863 -1.067128 0.183611 5 6 0 -0.002855 -1.388226 -0.415006 6 6 0 1.205863 -1.070498 0.174171 7 1 0 2.126843 1.273072 -0.328904 8 1 0 0.007612 1.551511 -1.479049 9 1 0 -0.007612 -1.551511 -1.479049 10 1 0 1.284920 -1.102643 1.245066 11 1 0 2.121151 -1.274432 -0.349309 12 1 0 1.273296 1.092332 1.255537 13 1 0 -2.121151 1.274432 -0.349309 14 1 0 -1.284920 1.102643 1.245066 15 1 0 -1.273296 -1.092332 1.255537 16 1 0 -2.126843 -1.273072 -0.328904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357844 3.7665813 2.3848320 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 228.9345263811 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) 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) = -231.602779204 A.U. after 8 cycles Convg = 0.6358D-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 -0.000042494 0.000206933 -0.000090345 2 6 -0.000165266 -0.000822576 0.000416320 3 6 0.000051839 0.000227237 -0.000030049 4 6 -0.000079241 -0.000155226 0.000149716 5 6 0.000138584 0.000833910 -0.000403307 6 6 -0.000094178 -0.000209254 0.000050698 7 1 -0.000047212 -0.000020499 0.000062067 8 1 0.000261382 0.000557296 -0.000393074 9 1 0.000043747 -0.000686899 0.000244261 10 1 -0.000011584 -0.000064357 0.000044196 11 1 0.000003929 0.000024957 -0.000040455 12 1 -0.000045051 0.000069726 -0.000112936 13 1 0.000014487 -0.000032779 0.000031474 14 1 0.000003401 0.000067833 -0.000040205 15 1 0.000017430 -0.000057994 0.000126407 16 1 -0.000049773 0.000061693 -0.000014767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833910 RMS 0.000254406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000287912 RMS 0.000098819 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 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.20370 -0.05385 0.01021 0.01211 0.01438 Eigenvalues --- 0.02053 0.02064 0.02375 0.02436 0.02598 Eigenvalues --- 0.02615 0.02697 0.02948 0.03945 0.05335 Eigenvalues --- 0.05480 0.05861 0.06068 0.06399 0.06876 Eigenvalues --- 0.06965 0.07998 0.09154 0.11344 0.13018 Eigenvalues --- 0.15895 0.16623 0.28012 0.31793 0.32229 Eigenvalues --- 0.35020 0.35157 0.35198 0.35429 0.35771 Eigenvalues --- 0.35778 0.35892 0.35923 0.39614 0.44582 Eigenvalues --- 0.45266 0.632151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23259 -0.00261 -0.00423 -0.23254 0.00002 R6 R7 R8 R9 R10 1 0.56889 0.00261 0.00423 -0.23259 0.00423 R11 R12 R13 R14 R15 1 0.00261 0.23254 -0.00002 -0.00423 -0.00261 R16 A1 A2 A3 A4 1 -0.56889 -0.03399 -0.02726 0.00619 0.00051 A5 A6 A7 A8 A9 1 -0.00026 -0.00023 -0.09068 0.03384 0.02748 A10 A11 A12 A13 A14 1 -0.00291 -0.01269 -0.00613 -0.09095 -0.01255 A15 A16 A17 A18 A19 1 -0.00285 0.02726 0.03399 -0.00619 -0.00051 A20 A21 A22 A23 A24 1 0.00026 0.00023 -0.02748 -0.03384 0.00613 A25 A26 A27 A28 A29 1 0.09095 0.00285 0.01255 0.09068 0.01269 A30 D1 D2 D3 D4 1 0.00291 0.09724 0.09725 -0.01418 -0.01417 D5 D6 D7 D8 D9 1 0.04604 0.09722 -0.01409 0.04602 0.09721 D10 D11 D12 D13 D14 1 -0.01410 0.00035 0.00968 0.00012 0.00019 D15 D16 D17 D18 D19 1 0.00952 -0.00004 -0.00936 -0.00003 -0.00959 D20 D21 D22 D23 D24 1 -0.04591 -0.04591 0.01418 0.01417 -0.09724 D25 D26 D27 D28 D29 1 -0.09725 0.01409 -0.09722 0.01410 -0.09721 D30 D31 D32 D33 D34 1 0.04591 0.04591 -0.00035 0.00936 -0.00019 D35 D36 D37 D38 D39 1 -0.00012 0.00959 0.00004 -0.00968 0.00003 D40 D41 D42 1 -0.00952 -0.04604 -0.04602 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05307 0.23259 0.00000 -0.20370 2 R2 0.00409 -0.00261 0.00000 -0.05385 3 R3 0.00300 -0.00423 0.00030 0.01021 4 R4 -0.05320 -0.23254 0.00000 0.01211 5 R5 0.00000 0.00002 -0.00074 0.01438 6 R6 0.58294 0.56889 0.00000 0.02053 7 R7 -0.00409 0.00261 0.00000 0.02064 8 R8 -0.00300 0.00423 0.00000 0.02375 9 R9 -0.05307 -0.23259 -0.00023 0.02436 10 R10 -0.00300 0.00423 0.00000 0.02598 11 R11 -0.00409 0.00261 -0.00003 0.02615 12 R12 0.05320 0.23254 0.00009 0.02697 13 R13 0.00000 -0.00002 0.00000 0.02948 14 R14 0.00300 -0.00423 -0.00007 0.03945 15 R15 0.00409 -0.00261 0.00003 0.05335 16 R16 -0.58294 -0.56889 0.00000 0.05480 17 A1 -0.04446 -0.03399 0.00000 0.05861 18 A2 -0.01450 -0.02726 0.00000 0.06068 19 A3 -0.02097 0.00619 0.00004 0.06399 20 A4 0.00057 0.00051 0.00000 0.06876 21 A5 -0.00701 -0.00026 -0.00003 0.06965 22 A6 0.00645 -0.00023 0.00002 0.07998 23 A7 -0.10990 -0.09068 0.00003 0.09154 24 A8 0.04439 0.03384 0.00000 0.11344 25 A9 0.01479 0.02748 0.00000 0.13018 26 A10 -0.04288 -0.00291 -0.00006 0.15895 27 A11 -0.00035 -0.01269 -0.00004 0.16623 28 A12 0.02099 -0.00613 0.00000 0.28012 29 A13 -0.10992 -0.09095 0.00000 0.31793 30 A14 -0.00025 -0.01255 0.00006 0.32229 31 A15 -0.04296 -0.00285 0.00000 0.35020 32 A16 0.01450 0.02726 0.00000 0.35157 33 A17 0.04446 0.03399 0.00000 0.35198 34 A18 0.02097 -0.00619 -0.00001 0.35429 35 A19 -0.00057 -0.00051 0.00000 0.35771 36 A20 0.00701 0.00026 0.00000 0.35778 37 A21 -0.00645 0.00023 -0.00003 0.35892 38 A22 -0.01479 -0.02748 0.00000 0.35923 39 A23 -0.04439 -0.03384 0.00000 0.39614 40 A24 -0.02099 0.00613 0.00020 0.44582 41 A25 0.10992 0.09095 0.00001 0.45266 42 A26 0.04296 0.00285 0.00032 0.63215 43 A27 0.00025 0.01255 0.000001000.00000 44 A28 0.10990 0.09068 0.000001000.00000 45 A29 0.00035 0.01269 0.000001000.00000 46 A30 0.04288 0.00291 0.000001000.00000 47 D1 0.16514 0.09724 0.000001000.00000 48 D2 0.16377 0.09725 0.000001000.00000 49 D3 -0.00550 -0.01418 0.000001000.00000 50 D4 -0.00687 -0.01417 0.000001000.00000 51 D5 0.05576 0.04604 0.000001000.00000 52 D6 0.16518 0.09722 0.000001000.00000 53 D7 -0.00538 -0.01409 0.000001000.00000 54 D8 0.05430 0.04602 0.000001000.00000 55 D9 0.16372 0.09721 0.000001000.00000 56 D10 -0.00684 -0.01410 0.000001000.00000 57 D11 0.00045 0.00035 0.000001000.00000 58 D12 -0.00316 0.00968 0.000001000.00000 59 D13 0.01300 0.00012 0.000001000.00000 60 D14 -0.01264 0.00019 0.000001000.00000 61 D15 -0.01625 0.00952 0.000001000.00000 62 D16 -0.00009 -0.00004 0.000001000.00000 63 D17 0.00361 -0.00936 0.000001000.00000 64 D18 -0.00001 -0.00003 0.000001000.00000 65 D19 0.01616 -0.00959 0.000001000.00000 66 D20 -0.05551 -0.04591 0.000001000.00000 67 D21 -0.05414 -0.04591 0.000001000.00000 68 D22 0.00550 0.01418 0.000001000.00000 69 D23 0.00687 0.01417 0.000001000.00000 70 D24 -0.16514 -0.09724 0.000001000.00000 71 D25 -0.16377 -0.09725 0.000001000.00000 72 D26 0.00538 0.01409 0.000001000.00000 73 D27 -0.16518 -0.09722 0.000001000.00000 74 D28 0.00684 0.01410 0.000001000.00000 75 D29 -0.16372 -0.09721 0.000001000.00000 76 D30 0.05551 0.04591 0.000001000.00000 77 D31 0.05414 0.04591 0.000001000.00000 78 D32 -0.00045 -0.00035 0.000001000.00000 79 D33 -0.00361 0.00936 0.000001000.00000 80 D34 0.01264 -0.00019 0.000001000.00000 81 D35 -0.01300 -0.00012 0.000001000.00000 82 D36 -0.01616 0.00959 0.000001000.00000 83 D37 0.00009 0.00004 0.000001000.00000 84 D38 0.00316 -0.00968 0.000001000.00000 85 D39 0.00001 0.00003 0.000001000.00000 86 D40 0.01625 -0.00952 0.000001000.00000 87 D41 -0.05576 -0.04604 0.000001000.00000 88 D42 -0.05430 -0.04602 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.38465982D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130055 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61075 -0.00001 0.00000 -0.00014 -0.00014 2.61061 R2 2.02940 0.00000 0.00000 0.00000 0.00000 2.02940 R3 2.03021 -0.00001 0.00000 -0.00005 -0.00005 2.03015 R4 2.61102 0.00005 0.00000 0.00015 0.00015 2.61117 R5 2.03431 -0.00007 0.00000 -0.00006 -0.00006 2.03425 R6 4.03957 0.00015 0.00000 0.00024 0.00024 4.03981 R7 2.02947 0.00000 0.00000 0.00000 0.00000 2.02947 R8 2.03011 0.00000 0.00000 -0.00003 -0.00003 2.03009 R9 2.61075 -0.00001 0.00000 -0.00014 -0.00014 2.61061 R10 2.03021 -0.00001 0.00000 -0.00005 -0.00005 2.03015 R11 2.02940 0.00000 0.00000 0.00000 0.00000 2.02940 R12 2.61102 0.00005 0.00000 0.00015 0.00015 2.61117 R13 2.03431 -0.00007 0.00000 -0.00006 -0.00006 2.03425 R14 2.03011 0.00000 0.00000 -0.00003 -0.00003 2.03009 R15 2.02947 0.00000 0.00000 0.00000 0.00000 2.02947 R16 4.03957 0.00015 0.00000 0.00024 0.00024 4.03981 A1 2.08910 0.00000 0.00000 0.00006 0.00006 2.08916 A2 2.07319 0.00000 0.00000 0.00012 0.00012 2.07331 A3 2.00187 -0.00001 0.00000 -0.00018 -0.00018 2.00169 A4 2.12180 0.00019 0.00000 0.00090 0.00090 2.12270 A5 2.04843 -0.00002 0.00000 0.00045 0.00045 2.04889 A6 2.04904 -0.00009 0.00000 -0.00032 -0.00032 2.04873 A7 1.80476 -0.00003 0.00000 0.00002 0.00002 1.80478 A8 2.08754 -0.00001 0.00000 -0.00011 -0.00011 2.08743 A9 2.07438 0.00001 0.00000 0.00019 0.00019 2.07457 A10 1.76404 0.00008 0.00000 0.00044 0.00044 1.76448 A11 1.59632 -0.00004 0.00000 -0.00045 -0.00045 1.59587 A12 2.00148 -0.00001 0.00000 -0.00009 -0.00009 2.00139 A13 1.80339 0.00000 0.00000 0.00020 0.00020 1.80359 A14 1.59867 -0.00006 0.00000 -0.00059 -0.00059 1.59808 A15 1.76161 0.00008 0.00000 0.00034 0.00034 1.76195 A16 2.07319 0.00000 0.00000 0.00012 0.00012 2.07331 A17 2.08910 0.00000 0.00000 0.00006 0.00006 2.08916 A18 2.00187 -0.00001 0.00000 -0.00018 -0.00018 2.00169 A19 2.12180 0.00019 0.00000 0.00090 0.00090 2.12270 A20 2.04843 -0.00002 0.00000 0.00045 0.00045 2.04889 A21 2.04904 -0.00009 0.00000 -0.00032 -0.00032 2.04873 A22 2.07438 0.00001 0.00000 0.00019 0.00019 2.07457 A23 2.08754 -0.00001 0.00000 -0.00011 -0.00011 2.08743 A24 2.00148 -0.00001 0.00000 -0.00009 -0.00009 2.00139 A25 1.80339 0.00000 0.00000 0.00020 0.00020 1.80359 A26 1.76161 0.00008 0.00000 0.00034 0.00034 1.76195 A27 1.59867 -0.00006 0.00000 -0.00059 -0.00059 1.59808 A28 1.80476 -0.00003 0.00000 0.00002 0.00002 1.80478 A29 1.59632 -0.00004 0.00000 -0.00045 -0.00045 1.59587 A30 1.76404 0.00008 0.00000 0.00044 0.00044 1.76448 D1 3.07513 0.00001 0.00000 -0.00041 -0.00041 3.07472 D2 0.31983 -0.00019 0.00000 -0.00334 -0.00334 0.31649 D3 -0.59772 -0.00003 0.00000 -0.00045 -0.00045 -0.59817 D4 2.93017 -0.00022 0.00000 -0.00339 -0.00339 2.92678 D5 -1.12720 0.00005 0.00000 0.00043 0.00043 -1.12677 D6 -3.06894 -0.00002 0.00000 -0.00007 -0.00007 -3.06901 D7 0.60557 -0.00001 0.00000 -0.00003 -0.00003 0.60554 D8 1.62797 0.00026 0.00000 0.00353 0.00353 1.63150 D9 -0.31377 0.00019 0.00000 0.00303 0.00303 -0.31075 D10 -2.92245 0.00020 0.00000 0.00307 0.00307 -2.91938 D11 -0.01006 0.00004 0.00000 0.00058 0.00058 -0.00948 D12 2.08624 0.00002 0.00000 0.00057 0.00057 2.08681 D13 -2.18042 0.00001 0.00000 0.00029 0.00029 -2.18013 D14 2.16015 0.00005 0.00000 0.00065 0.00065 2.16080 D15 -2.02674 0.00004 0.00000 0.00064 0.00064 -2.02610 D16 -0.01022 0.00002 0.00000 0.00036 0.00036 -0.00985 D17 -2.10714 0.00005 0.00000 0.00051 0.00051 -2.10663 D18 -0.01085 0.00003 0.00000 0.00050 0.00050 -0.01035 D19 2.00568 0.00001 0.00000 0.00022 0.00022 2.00590 D20 1.13663 -0.00009 0.00000 -0.00099 -0.00099 1.13563 D21 -1.61867 -0.00029 0.00000 -0.00393 -0.00393 -1.62260 D22 -0.59772 -0.00003 0.00000 -0.00045 -0.00045 -0.59817 D23 2.93017 -0.00022 0.00000 -0.00339 -0.00339 2.92678 D24 3.07513 0.00001 0.00000 -0.00041 -0.00041 3.07472 D25 0.31983 -0.00019 0.00000 -0.00334 -0.00334 0.31649 D26 0.60557 -0.00001 0.00000 -0.00003 -0.00003 0.60554 D27 -3.06894 -0.00002 0.00000 -0.00007 -0.00007 -3.06901 D28 -2.92245 0.00020 0.00000 0.00307 0.00307 -2.91938 D29 -0.31377 0.00019 0.00000 0.00303 0.00303 -0.31075 D30 1.13663 -0.00009 0.00000 -0.00099 -0.00099 1.13563 D31 -1.61867 -0.00029 0.00000 -0.00393 -0.00393 -1.62260 D32 -0.01006 0.00004 0.00000 0.00058 0.00058 -0.00948 D33 -2.10714 0.00005 0.00000 0.00051 0.00051 -2.10663 D34 2.16015 0.00005 0.00000 0.00065 0.00065 2.16080 D35 -2.18042 0.00001 0.00000 0.00029 0.00029 -2.18013 D36 2.00568 0.00001 0.00000 0.00022 0.00022 2.00590 D37 -0.01022 0.00002 0.00000 0.00036 0.00036 -0.00985 D38 2.08624 0.00002 0.00000 0.00057 0.00057 2.08681 D39 -0.01085 0.00003 0.00000 0.00050 0.00050 -0.01035 D40 -2.02674 0.00004 0.00000 0.00064 0.00064 -2.02610 D41 -1.12720 0.00005 0.00000 0.00043 0.00043 -1.12677 D42 1.62797 0.00026 0.00000 0.00353 0.00353 1.63150 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.007298 0.001800 NO RMS Displacement 0.001300 0.001200 NO Predicted change in Energy=-9.323560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080894 -0.575815 0.220132 2 6 0 0.093567 0.341106 1.238611 3 6 0 1.183766 0.284315 2.085688 4 6 0 0.912192 -1.566998 3.119600 5 6 0 -0.265911 -2.057625 2.590604 6 6 0 -0.367303 -2.420827 1.261280 7 1 0 -0.970105 -0.540581 -0.380988 8 1 0 -0.779807 0.863164 1.590007 9 1 0 -1.178512 -1.821096 3.110238 10 1 0 0.485945 -2.857997 0.776595 11 1 0 -1.316022 -2.734957 0.868059 12 1 0 0.786354 -0.960788 -0.283676 13 1 0 1.253219 0.971910 2.907732 14 1 0 2.128936 -0.042388 1.693273 15 1 0 1.844991 -1.946590 2.745514 16 1 0 0.939779 -1.236260 4.140939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381477 0.000000 3 C 2.412361 1.381774 0.000000 4 C 3.221114 2.801630 2.137776 0.000000 5 C 2.801630 2.776873 2.800212 1.381477 0.000000 6 C 2.137776 2.800212 3.225408 2.412361 1.381774 7 H 1.073910 2.128819 3.376996 4.104959 3.409937 8 H 2.106109 1.076478 2.106273 3.332897 3.129903 9 H 3.332897 3.129903 3.326081 2.106109 1.076478 10 H 2.416467 3.256022 3.474882 2.708881 2.120498 11 H 2.570456 3.403882 4.104578 3.376167 2.128067 12 H 1.074311 2.119490 2.705938 3.459135 3.251430 13 H 3.376167 2.128067 1.073949 2.570456 3.403882 14 H 2.708881 2.120498 1.074276 2.416467 3.256022 15 H 3.459135 3.251430 2.418580 1.074311 2.119490 16 H 4.104959 3.409937 2.568217 1.073910 2.128819 6 7 8 9 10 6 C 0.000000 7 H 2.568217 0.000000 8 H 3.326081 2.427248 0.000000 9 H 2.106273 3.724488 3.110517 0.000000 10 H 1.074276 2.971615 4.013827 3.048192 0.000000 11 H 1.073949 2.548541 3.708801 2.425164 1.808477 12 H 2.418580 1.808644 3.048007 4.014907 2.194043 13 H 4.104578 4.248114 2.425164 3.708801 4.449567 14 H 3.474882 3.762288 3.048192 4.013827 3.386351 15 H 2.705938 4.435836 4.014907 3.048007 2.560139 16 H 3.376996 4.957767 3.724488 2.427248 3.762288 11 12 13 14 15 11 H 0.000000 12 H 2.982307 0.000000 13 H 4.949962 3.760102 0.000000 14 H 4.449567 2.560139 1.808477 0.000000 15 H 3.760102 3.356860 2.982307 2.194043 0.000000 16 H 4.248114 4.435836 2.548541 2.971615 1.808644 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 1.206171 1.067261 0.183105 2 6 0 0.002771 1.388434 -0.414520 3 6 0 -1.206171 1.070497 0.174271 4 6 0 -1.206171 -1.067261 0.183105 5 6 0 -0.002771 -1.388434 -0.414520 6 6 0 1.206171 -1.070497 0.174271 7 1 0 2.126798 1.273418 -0.329955 8 1 0 0.006862 1.555243 -1.477987 9 1 0 -0.006862 -1.555243 -1.477987 10 1 0 1.285596 -1.101856 1.245148 11 1 0 2.121272 -1.275043 -0.349293 12 1 0 1.274506 1.092137 1.254952 13 1 0 -2.121272 1.275043 -0.349293 14 1 0 -1.285596 1.101856 1.245148 15 1 0 -1.274506 -1.092137 1.254952 16 1 0 -2.126798 -1.273418 -0.329955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347600 3.7659163 2.3838141 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 228.9138672388 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) 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) = -231.602788251 A.U. after 7 cycles Convg = 0.8353D-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 0.000017464 0.000147680 -0.000072040 2 6 -0.000084204 -0.000501984 0.000424761 3 6 -0.000003167 0.000148852 -0.000155965 4 6 -0.000031747 -0.000141614 0.000079005 5 6 -0.000025995 0.000548791 -0.000371016 6 6 0.000016809 -0.000154646 0.000149312 7 1 -0.000048933 0.000010860 0.000065434 8 1 0.000169112 0.000403793 -0.000325207 9 1 0.000051168 -0.000497356 0.000217776 10 1 0.000004097 -0.000045160 0.000045545 11 1 0.000000366 0.000021392 -0.000029983 12 1 -0.000024831 0.000048406 -0.000094882 13 1 0.000007958 -0.000024927 0.000025923 14 1 -0.000002594 0.000044522 -0.000046278 15 1 0.000026076 -0.000048935 0.000094274 16 1 -0.000071578 0.000040327 -0.000006661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548791 RMS 0.000186519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000214178 RMS 0.000072746 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 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.20369 -0.05385 0.00968 0.01211 0.01668 Eigenvalues --- 0.02053 0.02064 0.02300 0.02375 0.02597 Eigenvalues --- 0.02640 0.02711 0.02948 0.03714 0.05375 Eigenvalues --- 0.05480 0.05852 0.06068 0.06233 0.06878 Eigenvalues --- 0.06884 0.07960 0.09162 0.11358 0.13016 Eigenvalues --- 0.16044 0.16748 0.28013 0.31793 0.32200 Eigenvalues --- 0.35020 0.35157 0.35198 0.35430 0.35771 Eigenvalues --- 0.35778 0.35890 0.35923 0.39613 0.44332 Eigenvalues --- 0.45342 0.611731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23260 -0.00261 -0.00423 -0.23254 0.00002 R6 R7 R8 R9 R10 1 0.56893 0.00261 0.00423 -0.23260 0.00423 R11 R12 R13 R14 R15 1 0.00261 0.23254 -0.00002 -0.00423 -0.00261 R16 A1 A2 A3 A4 1 -0.56893 -0.03400 -0.02724 0.00620 0.00048 A5 A6 A7 A8 A9 1 -0.00025 -0.00021 -0.09068 0.03388 0.02745 A10 A11 A12 A13 A14 1 -0.00296 -0.01263 -0.00613 -0.09095 -0.01250 A15 A16 A17 A18 A19 1 -0.00288 0.02724 0.03400 -0.00620 -0.00048 A20 A21 A22 A23 A24 1 0.00025 0.00021 -0.02745 -0.03388 0.00613 A25 A26 A27 A28 A29 1 0.09095 0.00288 0.01250 0.09068 0.01263 A30 D1 D2 D3 D4 1 0.00296 0.09723 0.09723 -0.01420 -0.01420 D5 D6 D7 D8 D9 1 0.04597 0.09720 -0.01412 0.04596 0.09718 D10 D11 D12 D13 D14 1 -0.01413 0.00033 0.00971 0.00015 0.00014 D15 D16 D17 D18 D19 1 0.00952 -0.00003 -0.00940 -0.00003 -0.00958 D20 D21 D22 D23 D24 1 -0.04584 -0.04585 0.01420 0.01420 -0.09723 D25 D26 D27 D28 D29 1 -0.09723 0.01412 -0.09720 0.01413 -0.09718 D30 D31 D32 D33 D34 1 0.04584 0.04585 -0.00033 0.00940 -0.00014 D35 D36 D37 D38 D39 1 -0.00015 0.00958 0.00003 -0.00971 0.00003 D40 D41 D42 1 -0.00952 -0.04597 -0.04596 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05307 0.23260 0.00000 -0.20369 2 R2 0.00409 -0.00261 0.00000 -0.05385 3 R3 0.00300 -0.00423 0.00028 0.00968 4 R4 -0.05319 -0.23254 0.00000 0.01211 5 R5 0.00000 0.00002 0.00055 0.01668 6 R6 0.58298 0.56893 0.00000 0.02053 7 R7 -0.00409 0.00261 0.00000 0.02064 8 R8 -0.00300 0.00423 0.00012 0.02300 9 R9 -0.05307 -0.23260 0.00000 0.02375 10 R10 -0.00300 0.00423 0.00000 0.02597 11 R11 -0.00409 0.00261 0.00006 0.02640 12 R12 0.05319 0.23254 0.00008 0.02711 13 R13 0.00000 -0.00002 0.00000 0.02948 14 R14 0.00300 -0.00423 0.00001 0.03714 15 R15 0.00409 -0.00261 -0.00001 0.05375 16 R16 -0.58298 -0.56893 0.00000 0.05480 17 A1 -0.04449 -0.03400 0.00001 0.05852 18 A2 -0.01448 -0.02724 0.00000 0.06068 19 A3 -0.02095 0.00620 0.00003 0.06233 20 A4 0.00053 0.00048 0.00000 0.06878 21 A5 -0.00699 -0.00025 -0.00001 0.06884 22 A6 0.00647 -0.00021 0.00002 0.07960 23 A7 -0.10990 -0.09068 -0.00001 0.09162 24 A8 0.04444 0.03388 0.00000 0.11358 25 A9 0.01475 0.02745 0.00000 0.13016 26 A10 -0.04293 -0.00296 0.00005 0.16044 27 A11 -0.00029 -0.01263 -0.00006 0.16748 28 A12 0.02098 -0.00613 0.00000 0.28013 29 A13 -0.10993 -0.09095 0.00000 0.31793 30 A14 -0.00020 -0.01250 0.00001 0.32200 31 A15 -0.04298 -0.00288 0.00000 0.35020 32 A16 0.01448 0.02724 0.00000 0.35157 33 A17 0.04449 0.03400 0.00000 0.35198 34 A18 0.02095 -0.00620 0.00001 0.35430 35 A19 -0.00053 -0.00048 0.00000 0.35771 36 A20 0.00699 0.00025 0.00000 0.35778 37 A21 -0.00647 0.00021 0.00001 0.35890 38 A22 -0.01475 -0.02745 0.00000 0.35923 39 A23 -0.04444 -0.03388 0.00000 0.39613 40 A24 -0.02098 0.00613 -0.00002 0.44332 41 A25 0.10993 0.09095 0.00001 0.45342 42 A26 0.04298 0.00288 0.00023 0.61173 43 A27 0.00020 0.01250 0.000001000.00000 44 A28 0.10990 0.09068 0.000001000.00000 45 A29 0.00029 0.01263 0.000001000.00000 46 A30 0.04293 0.00296 0.000001000.00000 47 D1 0.16512 0.09723 0.000001000.00000 48 D2 0.16376 0.09723 0.000001000.00000 49 D3 -0.00552 -0.01420 0.000001000.00000 50 D4 -0.00689 -0.01420 0.000001000.00000 51 D5 0.05569 0.04597 0.000001000.00000 52 D6 0.16515 0.09720 0.000001000.00000 53 D7 -0.00542 -0.01412 0.000001000.00000 54 D8 0.05424 0.04596 0.000001000.00000 55 D9 0.16370 0.09718 0.000001000.00000 56 D10 -0.00687 -0.01413 0.000001000.00000 57 D11 0.00042 0.00033 0.000001000.00000 58 D12 -0.00313 0.00971 0.000001000.00000 59 D13 0.01305 0.00015 0.000001000.00000 60 D14 -0.01271 0.00014 0.000001000.00000 61 D15 -0.01626 0.00952 0.000001000.00000 62 D16 -0.00008 -0.00003 0.000001000.00000 63 D17 0.00355 -0.00940 0.000001000.00000 64 D18 -0.00001 -0.00003 0.000001000.00000 65 D19 0.01617 -0.00958 0.000001000.00000 66 D20 -0.05544 -0.04584 0.000001000.00000 67 D21 -0.05408 -0.04585 0.000001000.00000 68 D22 0.00552 0.01420 0.000001000.00000 69 D23 0.00689 0.01420 0.000001000.00000 70 D24 -0.16512 -0.09723 0.000001000.00000 71 D25 -0.16376 -0.09723 0.000001000.00000 72 D26 0.00542 0.01412 0.000001000.00000 73 D27 -0.16515 -0.09720 0.000001000.00000 74 D28 0.00687 0.01413 0.000001000.00000 75 D29 -0.16370 -0.09718 0.000001000.00000 76 D30 0.05544 0.04584 0.000001000.00000 77 D31 0.05408 0.04585 0.000001000.00000 78 D32 -0.00042 -0.00033 0.000001000.00000 79 D33 -0.00355 0.00940 0.000001000.00000 80 D34 0.01271 -0.00014 0.000001000.00000 81 D35 -0.01305 -0.00015 0.000001000.00000 82 D36 -0.01617 0.00958 0.000001000.00000 83 D37 0.00008 0.00003 0.000001000.00000 84 D38 0.00313 -0.00971 0.000001000.00000 85 D39 0.00001 0.00003 0.000001000.00000 86 D40 0.01626 -0.00952 0.000001000.00000 87 D41 -0.05569 -0.04597 0.000001000.00000 88 D42 -0.05424 -0.04596 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.38476058D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101682 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 -0.00002 0.00000 0.00001 0.00001 2.61062 R2 2.02940 0.00000 0.00000 0.00002 0.00002 2.02942 R3 2.03015 0.00001 0.00000 0.00001 0.00001 2.03016 R4 2.61117 -0.00007 0.00000 -0.00021 -0.00021 2.61096 R5 2.03425 -0.00005 0.00000 -0.00007 -0.00007 2.03418 R6 4.03981 0.00017 0.00000 0.00087 0.00087 4.04069 R7 2.02947 0.00000 0.00000 0.00001 0.00001 2.02948 R8 2.03009 0.00000 0.00000 -0.00002 -0.00002 2.03007 R9 2.61061 -0.00002 0.00000 0.00001 0.00001 2.61062 R10 2.03015 0.00001 0.00000 0.00001 0.00001 2.03016 R11 2.02940 0.00000 0.00000 0.00002 0.00002 2.02942 R12 2.61117 -0.00007 0.00000 -0.00021 -0.00021 2.61096 R13 2.03425 -0.00005 0.00000 -0.00007 -0.00007 2.03418 R14 2.03009 0.00000 0.00000 -0.00002 -0.00002 2.03007 R15 2.02947 0.00000 0.00000 0.00001 0.00001 2.02948 R16 4.03981 0.00017 0.00000 0.00087 0.00087 4.04069 A1 2.08916 -0.00002 0.00000 -0.00025 -0.00025 2.08891 A2 2.07331 0.00000 0.00000 0.00008 0.00008 2.07339 A3 2.00169 0.00000 0.00000 -0.00001 -0.00001 2.00167 A4 2.12270 0.00003 0.00000 0.00007 0.00007 2.12277 A5 2.04889 0.00000 0.00000 0.00010 0.00010 2.04898 A6 2.04873 0.00002 0.00000 0.00059 0.00059 2.04931 A7 1.80478 0.00001 0.00000 0.00020 0.00020 1.80497 A8 2.08743 -0.00002 0.00000 -0.00002 -0.00002 2.08740 A9 2.07457 0.00001 0.00000 0.00001 0.00001 2.07457 A10 1.76448 0.00005 0.00000 0.00016 0.00016 1.76464 A11 1.59587 -0.00004 0.00000 -0.00032 -0.00032 1.59555 A12 2.00139 0.00000 0.00000 -0.00001 -0.00001 2.00138 A13 1.80359 0.00003 0.00000 0.00022 0.00022 1.80381 A14 1.59808 -0.00005 0.00000 -0.00041 -0.00041 1.59767 A15 1.76195 0.00006 0.00000 0.00053 0.00053 1.76248 A16 2.07331 0.00000 0.00000 0.00008 0.00008 2.07339 A17 2.08916 -0.00002 0.00000 -0.00025 -0.00025 2.08891 A18 2.00169 0.00000 0.00000 -0.00001 -0.00001 2.00167 A19 2.12270 0.00003 0.00000 0.00007 0.00007 2.12277 A20 2.04889 0.00000 0.00000 0.00010 0.00010 2.04898 A21 2.04873 0.00002 0.00000 0.00059 0.00059 2.04931 A22 2.07457 0.00001 0.00000 0.00001 0.00001 2.07457 A23 2.08743 -0.00002 0.00000 -0.00002 -0.00002 2.08740 A24 2.00139 0.00000 0.00000 -0.00001 -0.00001 2.00138 A25 1.80359 0.00003 0.00000 0.00022 0.00022 1.80381 A26 1.76195 0.00006 0.00000 0.00053 0.00053 1.76248 A27 1.59808 -0.00005 0.00000 -0.00041 -0.00041 1.59767 A28 1.80478 0.00001 0.00000 0.00020 0.00020 1.80497 A29 1.59587 -0.00004 0.00000 -0.00032 -0.00032 1.59555 A30 1.76448 0.00005 0.00000 0.00016 0.00016 1.76464 D1 3.07472 0.00002 0.00000 0.00002 0.00002 3.07474 D2 0.31649 -0.00014 0.00000 -0.00231 -0.00231 0.31418 D3 -0.59817 -0.00002 0.00000 -0.00035 -0.00035 -0.59852 D4 2.92678 -0.00018 0.00000 -0.00267 -0.00267 2.92410 D5 -1.12677 0.00004 0.00000 0.00026 0.00026 -1.12650 D6 -3.06901 -0.00001 0.00000 -0.00006 -0.00006 -3.06908 D7 0.60554 0.00000 0.00000 0.00000 0.00000 0.60554 D8 1.63150 0.00019 0.00000 0.00248 0.00248 1.63399 D9 -0.31075 0.00013 0.00000 0.00216 0.00216 -0.30859 D10 -2.91938 0.00015 0.00000 0.00223 0.00223 -2.91715 D11 -0.00948 0.00004 0.00000 0.00046 0.00046 -0.00902 D12 2.08681 0.00003 0.00000 0.00046 0.00046 2.08727 D13 -2.18013 0.00003 0.00000 0.00042 0.00042 -2.17971 D14 2.16080 0.00004 0.00000 0.00058 0.00058 2.16138 D15 -2.02610 0.00003 0.00000 0.00059 0.00059 -2.02552 D16 -0.00985 0.00003 0.00000 0.00055 0.00055 -0.00931 D17 -2.10663 0.00004 0.00000 0.00051 0.00051 -2.10612 D18 -0.01035 0.00003 0.00000 0.00052 0.00052 -0.00983 D19 2.00590 0.00003 0.00000 0.00048 0.00048 2.00638 D20 1.13563 -0.00006 0.00000 -0.00067 -0.00067 1.13496 D21 -1.62260 -0.00021 0.00000 -0.00300 -0.00300 -1.62560 D22 -0.59817 -0.00002 0.00000 -0.00035 -0.00035 -0.59852 D23 2.92678 -0.00018 0.00000 -0.00267 -0.00267 2.92410 D24 3.07472 0.00002 0.00000 0.00002 0.00002 3.07474 D25 0.31649 -0.00014 0.00000 -0.00231 -0.00231 0.31418 D26 0.60554 0.00000 0.00000 0.00000 0.00000 0.60554 D27 -3.06901 -0.00001 0.00000 -0.00006 -0.00006 -3.06908 D28 -2.91938 0.00015 0.00000 0.00223 0.00223 -2.91715 D29 -0.31075 0.00013 0.00000 0.00216 0.00216 -0.30859 D30 1.13563 -0.00006 0.00000 -0.00067 -0.00067 1.13496 D31 -1.62260 -0.00021 0.00000 -0.00300 -0.00300 -1.62560 D32 -0.00948 0.00004 0.00000 0.00046 0.00046 -0.00902 D33 -2.10663 0.00004 0.00000 0.00051 0.00051 -2.10612 D34 2.16080 0.00004 0.00000 0.00058 0.00058 2.16138 D35 -2.18013 0.00003 0.00000 0.00042 0.00042 -2.17971 D36 2.00590 0.00003 0.00000 0.00048 0.00048 2.00638 D37 -0.00985 0.00003 0.00000 0.00055 0.00055 -0.00931 D38 2.08681 0.00003 0.00000 0.00046 0.00046 2.08727 D39 -0.01035 0.00003 0.00000 0.00052 0.00052 -0.00983 D40 -2.02610 0.00003 0.00000 0.00059 0.00059 -2.02552 D41 -1.12677 0.00004 0.00000 0.00026 0.00026 -1.12650 D42 1.63150 0.00019 0.00000 0.00248 0.00248 1.63399 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.005624 0.001800 NO RMS Displacement 0.001017 0.001200 YES Predicted change in Energy=-5.241644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081144 -0.575524 0.220105 2 6 0 0.093773 0.341526 1.238394 3 6 0 1.183821 0.284449 2.085464 4 6 0 0.911934 -1.567073 3.119876 5 6 0 -0.265929 -2.058125 2.590729 6 6 0 -0.367207 -2.421024 1.261430 7 1 0 -0.970424 -0.539751 -0.380903 8 1 0 -0.778895 0.865727 1.588231 9 1 0 -1.178451 -1.824072 3.111540 10 1 0 0.486210 -2.857683 0.776601 11 1 0 -1.315802 -2.735552 0.868209 12 1 0 0.785845 -0.960841 -0.283889 13 1 0 1.253563 0.972267 2.907307 14 1 0 2.128853 -0.042778 1.693179 15 1 0 1.844962 -1.946308 2.745990 16 1 0 0.939092 -1.236663 4.141345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381481 0.000000 3 C 2.412313 1.381662 0.000000 4 C 3.221497 2.802162 2.138239 0.000000 5 C 2.802162 2.777863 2.800843 1.381481 0.000000 6 C 2.138239 2.800843 3.225570 2.412313 1.381662 7 H 1.073922 2.128682 3.376839 4.105376 3.410626 8 H 2.106140 1.076439 2.106508 3.335169 3.133217 9 H 3.335169 3.133217 3.328516 2.106140 1.076439 10 H 2.416575 3.256102 3.474590 2.708847 2.120393 11 H 2.571020 3.404754 4.104903 3.376115 2.127960 12 H 1.074314 2.119545 2.706098 3.459629 3.251721 13 H 3.376115 2.127960 1.073957 2.571020 3.404754 14 H 2.708847 2.120393 1.074267 2.416575 3.256102 15 H 3.459629 3.251721 2.418610 1.074314 2.119545 16 H 4.105376 3.410626 2.569109 1.073922 2.128682 6 7 8 9 10 6 C 0.000000 7 H 2.569109 0.000000 8 H 3.328516 2.426837 0.000000 9 H 2.106508 3.726917 3.116911 0.000000 10 H 1.074267 2.972273 4.015348 3.048178 0.000000 11 H 1.073957 2.549728 3.711591 2.425323 1.808468 12 H 2.418610 1.808649 3.047884 4.016537 2.193725 13 H 4.104903 4.247898 2.425323 3.711591 4.449411 14 H 3.474590 3.762222 3.048178 4.015348 3.385570 15 H 2.706098 4.436469 4.016537 3.047884 2.560333 16 H 3.376839 4.958091 3.726917 2.426837 3.762222 11 12 13 14 15 11 H 0.000000 12 H 2.982256 0.000000 13 H 4.950502 3.760239 0.000000 14 H 4.449411 2.560333 1.808468 0.000000 15 H 3.760239 3.357535 2.982256 2.193725 0.000000 16 H 4.247898 4.436469 2.549728 2.972273 1.808649 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 1.206148 1.067576 0.182823 2 6 0 0.002586 1.388929 -0.414386 3 6 0 -1.206148 1.070646 0.174382 4 6 0 -1.206148 -1.067576 0.182823 5 6 0 -0.002586 -1.388929 -0.414386 6 6 0 1.206148 -1.070646 0.174382 7 1 0 2.126519 1.274199 -0.330531 8 1 0 0.006738 1.558441 -1.477386 9 1 0 -0.006738 -1.558441 -1.477386 10 1 0 1.285416 -1.101465 1.245278 11 1 0 2.121339 -1.275457 -0.348935 12 1 0 1.274883 1.092215 1.254653 13 1 0 -2.121339 1.275457 -0.348935 14 1 0 -1.285416 1.101465 1.245278 15 1 0 -1.274883 -1.092215 1.254653 16 1 0 -2.126519 -1.274199 -0.330531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352458 3.7638619 2.3829365 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 228.8945860961 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) 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) = -231.602793410 A.U. after 8 cycles Convg = 0.3347D-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 0.000012407 0.000145501 -0.000080829 2 6 -0.000110517 -0.000456283 0.000280247 3 6 0.000043160 0.000149343 -0.000060627 4 6 -0.000026471 -0.000139528 0.000087688 5 6 0.000035228 0.000488262 -0.000243528 6 6 -0.000030052 -0.000154910 0.000054234 7 1 -0.000040818 -0.000008918 0.000058509 8 1 0.000137593 0.000316920 -0.000220147 9 1 0.000018019 -0.000383015 0.000144254 10 1 0.000009968 -0.000017861 0.000033084 11 1 0.000006857 0.000012789 -0.000032545 12 1 -0.000032653 0.000025873 -0.000070143 13 1 0.000017535 -0.000023150 0.000020649 14 1 -0.000007967 0.000017011 -0.000034060 15 1 0.000019351 -0.000020223 0.000076631 16 1 -0.000051640 0.000048190 -0.000013417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488262 RMS 0.000149595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161811 RMS 0.000054364 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 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.20369 -0.05384 0.00932 0.01211 0.01683 Eigenvalues --- 0.02053 0.02064 0.02340 0.02375 0.02597 Eigenvalues --- 0.02623 0.02706 0.02948 0.03646 0.05371 Eigenvalues --- 0.05480 0.05804 0.05963 0.06068 0.06878 Eigenvalues --- 0.06900 0.07920 0.09198 0.11367 0.13015 Eigenvalues --- 0.16098 0.16739 0.28012 0.31793 0.32181 Eigenvalues --- 0.35020 0.35157 0.35198 0.35430 0.35771 Eigenvalues --- 0.35778 0.35891 0.35923 0.39612 0.44201 Eigenvalues --- 0.45412 0.592741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23259 -0.00261 -0.00423 -0.23254 0.00002 R6 R7 R8 R9 R10 1 0.56894 0.00261 0.00423 -0.23259 0.00423 R11 R12 R13 R14 R15 1 0.00261 0.23254 -0.00002 -0.00423 -0.00261 R16 A1 A2 A3 A4 1 -0.56894 -0.03403 -0.02724 0.00618 0.00046 A5 A6 A7 A8 A9 1 -0.00025 -0.00019 -0.09068 0.03390 0.02743 A10 A11 A12 A13 A14 1 -0.00297 -0.01262 -0.00613 -0.09093 -0.01249 A15 A16 A17 A18 A19 1 -0.00291 0.02724 0.03403 -0.00618 -0.00046 A20 A21 A22 A23 A24 1 0.00025 0.00019 -0.02743 -0.03390 0.00613 A25 A26 A27 A28 A29 1 0.09093 0.00291 0.01249 0.09068 0.01262 A30 D1 D2 D3 D4 1 0.00297 0.09721 0.09721 -0.01420 -0.01420 D5 D6 D7 D8 D9 1 0.04595 0.09719 -0.01412 0.04594 0.09717 D10 D11 D12 D13 D14 1 -0.01414 0.00031 0.00972 0.00017 0.00011 D15 D16 D17 D18 D19 1 0.00952 -0.00003 -0.00943 -0.00003 -0.00957 D20 D21 D22 D23 D24 1 -0.04583 -0.04583 0.01420 0.01420 -0.09721 D25 D26 D27 D28 D29 1 -0.09721 0.01412 -0.09719 0.01414 -0.09717 D30 D31 D32 D33 D34 1 0.04583 0.04583 -0.00031 0.00943 -0.00011 D35 D36 D37 D38 D39 1 -0.00017 0.00957 0.00003 -0.00972 0.00003 D40 D41 D42 1 -0.00952 -0.04595 -0.04594 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05307 0.23259 0.00000 -0.20369 2 R2 0.00409 -0.00261 0.00000 -0.05384 3 R3 0.00300 -0.00423 0.00024 0.00932 4 R4 -0.05318 -0.23254 0.00000 0.01211 5 R5 0.00000 0.00002 0.00040 0.01683 6 R6 0.58299 0.56894 0.00000 0.02053 7 R7 -0.00409 0.00261 0.00000 0.02064 8 R8 -0.00300 0.00423 -0.00013 0.02340 9 R9 -0.05307 -0.23259 0.00000 0.02375 10 R10 -0.00300 0.00423 0.00000 0.02597 11 R11 -0.00409 0.00261 -0.00002 0.02623 12 R12 0.05318 0.23254 0.00004 0.02706 13 R13 0.00000 -0.00002 0.00000 0.02948 14 R14 0.00300 -0.00423 -0.00002 0.03646 15 R15 0.00409 -0.00261 0.00002 0.05371 16 R16 -0.58299 -0.56894 0.00000 0.05480 17 A1 -0.04454 -0.03403 0.00001 0.05804 18 A2 -0.01448 -0.02724 0.00002 0.05963 19 A3 -0.02096 0.00618 0.00000 0.06068 20 A4 0.00051 0.00046 0.00000 0.06878 21 A5 -0.00699 -0.00025 -0.00001 0.06900 22 A6 0.00649 -0.00019 0.00001 0.07920 23 A7 -0.10991 -0.09068 0.00001 0.09198 24 A8 0.04447 0.03390 0.00000 0.11367 25 A9 0.01474 0.02743 0.00000 0.13015 26 A10 -0.04293 -0.00297 -0.00001 0.16098 27 A11 -0.00028 -0.01262 0.00000 0.16739 28 A12 0.02098 -0.00613 0.00000 0.28012 29 A13 -0.10994 -0.09093 0.00000 0.31793 30 A14 -0.00020 -0.01249 0.00003 0.32181 31 A15 -0.04299 -0.00291 0.00000 0.35020 32 A16 0.01448 0.02724 0.00000 0.35157 33 A17 0.04454 0.03403 0.00000 0.35198 34 A18 0.02096 -0.00618 0.00000 0.35430 35 A19 -0.00051 -0.00046 0.00000 0.35771 36 A20 0.00699 0.00025 0.00000 0.35778 37 A21 -0.00649 0.00019 -0.00001 0.35891 38 A22 -0.01474 -0.02743 0.00000 0.35923 39 A23 -0.04447 -0.03390 0.00000 0.39612 40 A24 -0.02098 0.00613 0.00008 0.44201 41 A25 0.10994 0.09093 0.00000 0.45412 42 A26 0.04299 0.00291 0.00013 0.59274 43 A27 0.00020 0.01249 0.000001000.00000 44 A28 0.10991 0.09068 0.000001000.00000 45 A29 0.00028 0.01262 0.000001000.00000 46 A30 0.04293 0.00297 0.000001000.00000 47 D1 0.16510 0.09721 0.000001000.00000 48 D2 0.16374 0.09721 0.000001000.00000 49 D3 -0.00553 -0.01420 0.000001000.00000 50 D4 -0.00689 -0.01420 0.000001000.00000 51 D5 0.05567 0.04595 0.000001000.00000 52 D6 0.16513 0.09719 0.000001000.00000 53 D7 -0.00543 -0.01412 0.000001000.00000 54 D8 0.05423 0.04594 0.000001000.00000 55 D9 0.16369 0.09717 0.000001000.00000 56 D10 -0.00687 -0.01414 0.000001000.00000 57 D11 0.00040 0.00031 0.000001000.00000 58 D12 -0.00312 0.00972 0.000001000.00000 59 D13 0.01308 0.00017 0.000001000.00000 60 D14 -0.01275 0.00011 0.000001000.00000 61 D15 -0.01627 0.00952 0.000001000.00000 62 D16 -0.00008 -0.00003 0.000001000.00000 63 D17 0.00351 -0.00943 0.000001000.00000 64 D18 -0.00001 -0.00003 0.000001000.00000 65 D19 0.01619 -0.00957 0.000001000.00000 66 D20 -0.05544 -0.04583 0.000001000.00000 67 D21 -0.05408 -0.04583 0.000001000.00000 68 D22 0.00553 0.01420 0.000001000.00000 69 D23 0.00689 0.01420 0.000001000.00000 70 D24 -0.16510 -0.09721 0.000001000.00000 71 D25 -0.16374 -0.09721 0.000001000.00000 72 D26 0.00543 0.01412 0.000001000.00000 73 D27 -0.16513 -0.09719 0.000001000.00000 74 D28 0.00687 0.01414 0.000001000.00000 75 D29 -0.16369 -0.09717 0.000001000.00000 76 D30 0.05544 0.04583 0.000001000.00000 77 D31 0.05408 0.04583 0.000001000.00000 78 D32 -0.00040 -0.00031 0.000001000.00000 79 D33 -0.00351 0.00943 0.000001000.00000 80 D34 0.01275 -0.00011 0.000001000.00000 81 D35 -0.01308 -0.00017 0.000001000.00000 82 D36 -0.01619 0.00957 0.000001000.00000 83 D37 0.00008 0.00003 0.000001000.00000 84 D38 0.00312 -0.00972 0.000001000.00000 85 D39 0.00001 0.00003 0.000001000.00000 86 D40 0.01627 -0.00952 0.000001000.00000 87 D41 -0.05567 -0.04595 0.000001000.00000 88 D42 -0.05423 -0.04594 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.38409529D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077038 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 -0.00001 0.00000 -0.00007 -0.00007 2.61055 R2 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R3 2.03016 0.00000 0.00000 -0.00003 -0.00003 2.03013 R4 2.61096 0.00001 0.00000 0.00002 0.00002 2.61099 R5 2.03418 -0.00003 0.00000 -0.00003 -0.00003 2.03414 R6 4.04069 0.00010 0.00000 0.00061 0.00061 4.04129 R7 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R8 2.03007 0.00000 0.00000 -0.00001 -0.00001 2.03006 R9 2.61062 -0.00001 0.00000 -0.00007 -0.00007 2.61055 R10 2.03016 0.00000 0.00000 -0.00003 -0.00003 2.03013 R11 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R12 2.61096 0.00001 0.00000 0.00002 0.00002 2.61099 R13 2.03418 -0.00003 0.00000 -0.00003 -0.00003 2.03414 R14 2.03007 0.00000 0.00000 -0.00001 -0.00001 2.03006 R15 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R16 4.04069 0.00010 0.00000 0.00061 0.00061 4.04129 A1 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A2 2.07339 0.00000 0.00000 0.00010 0.00010 2.07349 A3 2.00167 0.00000 0.00000 -0.00004 -0.00004 2.00164 A4 2.12277 0.00007 0.00000 0.00035 0.00035 2.12313 A5 2.04898 0.00001 0.00000 0.00034 0.00034 2.04932 A6 2.04931 -0.00003 0.00000 -0.00009 -0.00009 2.04922 A7 1.80497 -0.00002 0.00000 -0.00006 -0.00006 1.80492 A8 2.08740 -0.00001 0.00000 -0.00005 -0.00005 2.08735 A9 2.07457 0.00001 0.00000 0.00010 0.00010 2.07468 A10 1.76464 0.00004 0.00000 0.00022 0.00022 1.76486 A11 1.59555 -0.00003 0.00000 -0.00030 -0.00030 1.59525 A12 2.00138 0.00000 0.00000 0.00002 0.00002 2.00139 A13 1.80381 0.00001 0.00000 0.00013 0.00013 1.80394 A14 1.59767 -0.00004 0.00000 -0.00046 -0.00046 1.59721 A15 1.76248 0.00003 0.00000 0.00018 0.00018 1.76266 A16 2.07339 0.00000 0.00000 0.00010 0.00010 2.07349 A17 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A18 2.00167 0.00000 0.00000 -0.00004 -0.00004 2.00164 A19 2.12277 0.00007 0.00000 0.00035 0.00035 2.12313 A20 2.04898 0.00001 0.00000 0.00034 0.00034 2.04932 A21 2.04931 -0.00003 0.00000 -0.00009 -0.00009 2.04922 A22 2.07457 0.00001 0.00000 0.00010 0.00010 2.07468 A23 2.08740 -0.00001 0.00000 -0.00005 -0.00005 2.08735 A24 2.00138 0.00000 0.00000 0.00002 0.00002 2.00139 A25 1.80381 0.00001 0.00000 0.00013 0.00013 1.80394 A26 1.76248 0.00003 0.00000 0.00018 0.00018 1.76266 A27 1.59767 -0.00004 0.00000 -0.00046 -0.00046 1.59721 A28 1.80497 -0.00002 0.00000 -0.00006 -0.00006 1.80492 A29 1.59555 -0.00003 0.00000 -0.00030 -0.00030 1.59525 A30 1.76464 0.00004 0.00000 0.00022 0.00022 1.76486 D1 3.07474 0.00000 0.00000 -0.00019 -0.00019 3.07456 D2 0.31418 -0.00011 0.00000 -0.00195 -0.00195 0.31223 D3 -0.59852 -0.00001 0.00000 -0.00007 -0.00007 -0.59859 D4 2.92410 -0.00012 0.00000 -0.00183 -0.00183 2.92227 D5 -1.12650 0.00002 0.00000 0.00004 0.00004 -1.12647 D6 -3.06908 -0.00002 0.00000 -0.00017 -0.00017 -3.06925 D7 0.60554 -0.00002 0.00000 -0.00032 -0.00032 0.60522 D8 1.63399 0.00014 0.00000 0.00189 0.00189 1.63588 D9 -0.30859 0.00011 0.00000 0.00168 0.00168 -0.30690 D10 -2.91715 0.00010 0.00000 0.00154 0.00154 -2.91562 D11 -0.00902 0.00003 0.00000 0.00052 0.00052 -0.00850 D12 2.08727 0.00003 0.00000 0.00052 0.00052 2.08779 D13 -2.17971 0.00002 0.00000 0.00039 0.00039 -2.17931 D14 2.16138 0.00004 0.00000 0.00054 0.00054 2.16192 D15 -2.02552 0.00003 0.00000 0.00053 0.00053 -2.02498 D16 -0.00931 0.00002 0.00000 0.00041 0.00041 -0.00890 D17 -2.10612 0.00004 0.00000 0.00051 0.00051 -2.10561 D18 -0.00983 0.00003 0.00000 0.00050 0.00050 -0.00933 D19 2.00638 0.00002 0.00000 0.00038 0.00038 2.00676 D20 1.13496 -0.00005 0.00000 -0.00050 -0.00050 1.13446 D21 -1.62560 -0.00016 0.00000 -0.00227 -0.00227 -1.62787 D22 -0.59852 -0.00001 0.00000 -0.00007 -0.00007 -0.59859 D23 2.92410 -0.00012 0.00000 -0.00183 -0.00183 2.92227 D24 3.07474 0.00000 0.00000 -0.00019 -0.00019 3.07456 D25 0.31418 -0.00011 0.00000 -0.00195 -0.00195 0.31223 D26 0.60554 -0.00002 0.00000 -0.00032 -0.00032 0.60522 D27 -3.06908 -0.00002 0.00000 -0.00017 -0.00017 -3.06925 D28 -2.91715 0.00010 0.00000 0.00154 0.00154 -2.91562 D29 -0.30859 0.00011 0.00000 0.00168 0.00168 -0.30690 D30 1.13496 -0.00005 0.00000 -0.00050 -0.00050 1.13446 D31 -1.62560 -0.00016 0.00000 -0.00227 -0.00227 -1.62787 D32 -0.00902 0.00003 0.00000 0.00052 0.00052 -0.00850 D33 -2.10612 0.00004 0.00000 0.00051 0.00051 -2.10561 D34 2.16138 0.00004 0.00000 0.00054 0.00054 2.16192 D35 -2.17971 0.00002 0.00000 0.00039 0.00039 -2.17931 D36 2.00638 0.00002 0.00000 0.00038 0.00038 2.00676 D37 -0.00931 0.00002 0.00000 0.00041 0.00041 -0.00890 D38 2.08727 0.00003 0.00000 0.00052 0.00052 2.08779 D39 -0.00983 0.00003 0.00000 0.00050 0.00050 -0.00933 D40 -2.02552 0.00003 0.00000 0.00053 0.00053 -2.02498 D41 -1.12650 0.00002 0.00000 0.00004 0.00004 -1.12647 D42 1.63399 0.00014 0.00000 0.00189 0.00189 1.63588 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004261 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-3.049600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081482 -0.575321 0.220062 2 6 0 0.094001 0.341659 1.238266 3 6 0 1.184039 0.284558 2.085367 4 6 0 0.911703 -1.567035 3.120196 5 6 0 -0.265828 -2.058398 2.590696 6 6 0 -0.367117 -2.421265 1.261377 7 1 0 -0.970944 -0.539314 -0.380659 8 1 0 -0.777894 0.867606 1.587360 9 1 0 -1.178567 -1.826327 3.111980 10 1 0 0.486405 -2.857412 0.776286 11 1 0 -1.315649 -2.736166 0.868303 12 1 0 0.785173 -0.961008 -0.284191 13 1 0 1.253928 0.972660 2.906959 14 1 0 2.128987 -0.043190 1.693333 15 1 0 1.844993 -1.945870 2.746604 16 1 0 0.938449 -1.236606 4.141668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381443 0.000000 3 C 2.412529 1.381674 0.000000 4 C 3.221907 2.802393 2.138559 0.000000 5 C 2.802393 2.778276 2.801234 1.381443 0.000000 6 C 2.138559 2.801234 3.225915 2.412529 1.381674 7 H 1.073920 2.128647 3.376981 4.105673 3.410829 8 H 2.106307 1.076423 2.106451 3.336435 3.135346 9 H 3.336435 3.135346 3.330416 2.106307 1.076423 10 H 2.416572 3.255989 3.474531 2.709219 2.120463 11 H 2.571505 3.405435 4.105418 3.376238 2.127941 12 H 1.074299 2.119561 2.706535 3.460220 3.251745 13 H 3.376238 2.127941 1.073956 2.571505 3.405435 14 H 2.709219 2.120463 1.074261 2.416572 3.255989 15 H 3.460220 3.251745 2.418451 1.074299 2.119561 16 H 4.105673 3.410829 2.569558 1.073920 2.128647 6 7 8 9 10 6 C 0.000000 7 H 2.569558 0.000000 8 H 3.330416 2.426888 0.000000 9 H 2.106451 3.728006 3.121262 0.000000 10 H 1.074261 2.972535 4.016472 3.048071 0.000000 11 H 1.073956 2.550468 3.713945 2.425012 1.808471 12 H 2.418451 1.808613 3.047902 4.017341 2.193222 13 H 4.105418 4.247888 2.425012 3.713945 4.449529 14 H 3.474531 3.762599 3.048071 4.016472 3.385100 15 H 2.706535 4.437080 4.017341 3.047902 2.561021 16 H 3.376981 4.958169 3.728006 2.426888 3.762599 11 12 13 14 15 11 H 0.000000 12 H 2.982094 0.000000 13 H 4.951185 3.760617 0.000000 14 H 4.449529 2.561021 1.808471 0.000000 15 H 3.760617 3.358406 2.982094 2.193222 0.000000 16 H 4.247888 4.437080 2.550468 2.972535 1.808613 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 1.206257 1.067762 0.182476 2 6 0 0.002478 1.389136 -0.414199 3 6 0 -1.206257 1.070782 0.174557 4 6 0 -1.206257 -1.067762 0.182476 5 6 0 -0.002478 -1.389136 -0.414199 6 6 0 1.206257 -1.070782 0.174557 7 1 0 2.126414 1.274451 -0.331232 8 1 0 0.006175 1.560619 -1.476868 9 1 0 -0.006175 -1.560619 -1.476868 10 1 0 1.285492 -1.101016 1.245466 11 1 0 2.121438 -1.275953 -0.348635 12 1 0 1.275499 1.092166 1.254263 13 1 0 -2.121438 1.275953 -0.348635 14 1 0 -1.285492 1.101016 1.245466 15 1 0 -1.275499 -1.092166 1.254263 16 1 0 -2.126414 -1.274451 -0.331232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349518 3.7628321 2.3822427 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 228.8789875309 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) 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) = -231.602796426 A.U. after 7 cycles Convg = 0.8399D-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 0.000017409 0.000107370 -0.000068211 2 6 -0.000057530 -0.000315837 0.000265006 3 6 0.000015188 0.000105698 -0.000092593 4 6 -0.000010258 -0.000110407 0.000064724 5 6 -0.000016680 0.000347357 -0.000228814 6 6 0.000006600 -0.000114953 0.000081966 7 1 -0.000038994 0.000002276 0.000054610 8 1 0.000089235 0.000230590 -0.000185168 9 1 0.000025835 -0.000279465 0.000129047 10 1 0.000013119 -0.000008403 0.000033434 11 1 0.000008598 0.000010955 -0.000033198 12 1 -0.000024791 0.000019637 -0.000060923 13 1 0.000019797 -0.000023015 0.000019350 14 1 -0.000012580 0.000008174 -0.000033697 15 1 0.000019969 -0.000017589 0.000063275 16 1 -0.000054916 0.000037612 -0.000008810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347357 RMS 0.000114936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000124335 RMS 0.000040958 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 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.20368 -0.05384 0.00884 0.01211 0.01727 Eigenvalues --- 0.02053 0.02064 0.02245 0.02375 0.02597 Eigenvalues --- 0.02651 0.02725 0.02948 0.03421 0.05401 Eigenvalues --- 0.05480 0.05683 0.05915 0.06068 0.06879 Eigenvalues --- 0.06880 0.07905 0.09224 0.11375 0.13014 Eigenvalues --- 0.16161 0.16778 0.28013 0.31793 0.32146 Eigenvalues --- 0.35020 0.35157 0.35198 0.35431 0.35771 Eigenvalues --- 0.35778 0.35889 0.35923 0.39611 0.43920 Eigenvalues --- 0.45476 0.577181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23259 -0.00261 -0.00423 -0.23254 0.00002 R6 R7 R8 R9 R10 1 0.56896 0.00261 0.00423 -0.23259 0.00423 R11 R12 R13 R14 R15 1 0.00261 0.23254 -0.00002 -0.00423 -0.00261 R16 A1 A2 A3 A4 1 -0.56896 -0.03404 -0.02722 0.00619 0.00043 A5 A6 A7 A8 A9 1 -0.00025 -0.00017 -0.09068 0.03391 0.02741 A10 A11 A12 A13 A14 1 -0.00299 -0.01260 -0.00613 -0.09093 -0.01248 A15 A16 A17 A18 A19 1 -0.00292 0.02722 0.03404 -0.00619 -0.00043 A20 A21 A22 A23 A24 1 0.00025 0.00017 -0.02741 -0.03391 0.00613 A25 A26 A27 A28 A29 1 0.09093 0.00292 0.01248 0.09068 0.01260 A30 D1 D2 D3 D4 1 0.00299 0.09721 0.09721 -0.01421 -0.01421 D5 D6 D7 D8 D9 1 0.04593 0.09718 -0.01414 0.04591 0.09716 D10 D11 D12 D13 D14 1 -0.01415 0.00030 0.00973 0.00019 0.00008 D15 D16 D17 D18 D19 1 0.00952 -0.00003 -0.00946 -0.00003 -0.00957 D20 D21 D22 D23 D24 1 -0.04581 -0.04581 0.01421 0.01421 -0.09721 D25 D26 D27 D28 D29 1 -0.09721 0.01414 -0.09718 0.01415 -0.09716 D30 D31 D32 D33 D34 1 0.04581 0.04581 -0.00030 0.00946 -0.00008 D35 D36 D37 D38 D39 1 -0.00019 0.00957 0.00003 -0.00973 0.00003 D40 D41 D42 1 -0.00952 -0.04593 -0.04591 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05308 0.23259 0.00000 -0.20368 2 R2 0.00409 -0.00261 0.00000 -0.05384 3 R3 0.00300 -0.00423 0.00020 0.00884 4 R4 -0.05318 -0.23254 0.00000 0.01211 5 R5 0.00000 0.00002 0.00029 0.01727 6 R6 0.58301 0.56896 0.00000 0.02053 7 R7 -0.00409 0.00261 0.00000 0.02064 8 R8 -0.00300 0.00423 -0.00010 0.02245 9 R9 -0.05308 -0.23259 0.00000 0.02375 10 R10 -0.00300 0.00423 0.00000 0.02597 11 R11 -0.00409 0.00261 0.00004 0.02651 12 R12 0.05318 0.23254 0.00005 0.02725 13 R13 0.00000 -0.00002 0.00000 0.02948 14 R14 0.00300 -0.00423 0.00002 0.03421 15 R15 0.00409 -0.00261 0.00000 0.05401 16 R16 -0.58301 -0.56896 0.00000 0.05480 17 A1 -0.04455 -0.03404 0.00001 0.05683 18 A2 -0.01447 -0.02722 -0.00001 0.05915 19 A3 -0.02095 0.00619 0.00000 0.06068 20 A4 0.00048 0.00043 0.00000 0.06879 21 A5 -0.00698 -0.00025 0.00000 0.06880 22 A6 0.00651 -0.00017 0.00001 0.07905 23 A7 -0.10991 -0.09068 -0.00001 0.09224 24 A8 0.04449 0.03391 0.00000 0.11375 25 A9 0.01470 0.02741 0.00000 0.13014 26 A10 -0.04295 -0.00299 0.00001 0.16161 27 A11 -0.00026 -0.01260 -0.00001 0.16778 28 A12 0.02097 -0.00613 0.00000 0.28013 29 A13 -0.10995 -0.09093 0.00000 0.31793 30 A14 -0.00018 -0.01248 0.00001 0.32146 31 A15 -0.04300 -0.00292 0.00000 0.35020 32 A16 0.01447 0.02722 0.00000 0.35157 33 A17 0.04455 0.03404 0.00000 0.35198 34 A18 0.02095 -0.00619 0.00000 0.35431 35 A19 -0.00048 -0.00043 0.00000 0.35771 36 A20 0.00698 0.00025 0.00000 0.35778 37 A21 -0.00651 0.00017 0.00000 0.35889 38 A22 -0.01470 -0.02741 0.00000 0.35923 39 A23 -0.04449 -0.03391 0.00000 0.39611 40 A24 -0.02097 0.00613 0.00001 0.43920 41 A25 0.10995 0.09093 0.00000 0.45476 42 A26 0.04300 0.00292 0.00009 0.57718 43 A27 0.00018 0.01248 0.000001000.00000 44 A28 0.10991 0.09068 0.000001000.00000 45 A29 0.00026 0.01260 0.000001000.00000 46 A30 0.04295 0.00299 0.000001000.00000 47 D1 0.16509 0.09721 0.000001000.00000 48 D2 0.16374 0.09721 0.000001000.00000 49 D3 -0.00554 -0.01421 0.000001000.00000 50 D4 -0.00690 -0.01421 0.000001000.00000 51 D5 0.05563 0.04593 0.000001000.00000 52 D6 0.16511 0.09718 0.000001000.00000 53 D7 -0.00545 -0.01414 0.000001000.00000 54 D8 0.05420 0.04591 0.000001000.00000 55 D9 0.16368 0.09716 0.000001000.00000 56 D10 -0.00688 -0.01415 0.000001000.00000 57 D11 0.00038 0.00030 0.000001000.00000 58 D12 -0.00311 0.00973 0.000001000.00000 59 D13 0.01310 0.00019 0.000001000.00000 60 D14 -0.01279 0.00008 0.000001000.00000 61 D15 -0.01628 0.00952 0.000001000.00000 62 D16 -0.00007 -0.00003 0.000001000.00000 63 D17 0.00348 -0.00946 0.000001000.00000 64 D18 -0.00001 -0.00003 0.000001000.00000 65 D19 0.01620 -0.00957 0.000001000.00000 66 D20 -0.05541 -0.04581 0.000001000.00000 67 D21 -0.05406 -0.04581 0.000001000.00000 68 D22 0.00554 0.01421 0.000001000.00000 69 D23 0.00690 0.01421 0.000001000.00000 70 D24 -0.16509 -0.09721 0.000001000.00000 71 D25 -0.16374 -0.09721 0.000001000.00000 72 D26 0.00545 0.01414 0.000001000.00000 73 D27 -0.16511 -0.09718 0.000001000.00000 74 D28 0.00688 0.01415 0.000001000.00000 75 D29 -0.16368 -0.09716 0.000001000.00000 76 D30 0.05541 0.04581 0.000001000.00000 77 D31 0.05406 0.04581 0.000001000.00000 78 D32 -0.00038 -0.00030 0.000001000.00000 79 D33 -0.00348 0.00946 0.000001000.00000 80 D34 0.01279 -0.00008 0.000001000.00000 81 D35 -0.01310 -0.00019 0.000001000.00000 82 D36 -0.01620 0.00957 0.000001000.00000 83 D37 0.00007 0.00003 0.000001000.00000 84 D38 0.00311 -0.00973 0.000001000.00000 85 D39 0.00001 0.00003 0.000001000.00000 86 D40 0.01628 -0.00952 0.000001000.00000 87 D41 -0.05563 -0.04593 0.000001000.00000 88 D42 -0.05420 -0.04591 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.38417061D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058306 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 -0.00001 0.00000 -0.00002 -0.00002 2.61053 R2 2.02942 0.00000 0.00000 0.00001 0.00001 2.02942 R3 2.03013 0.00000 0.00000 -0.00001 -0.00001 2.03012 R4 2.61099 -0.00003 0.00000 -0.00012 -0.00012 2.61087 R5 2.03414 -0.00002 0.00000 -0.00005 -0.00005 2.03410 R6 4.04129 0.00008 0.00000 0.00071 0.00071 4.04200 R7 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R8 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03004 R9 2.61055 -0.00001 0.00000 -0.00002 -0.00002 2.61053 R10 2.03013 0.00000 0.00000 -0.00001 -0.00001 2.03012 R11 2.02942 0.00000 0.00000 0.00001 0.00001 2.02942 R12 2.61099 -0.00003 0.00000 -0.00011 -0.00012 2.61087 R13 2.03414 -0.00002 0.00000 -0.00005 -0.00005 2.03410 R14 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03004 R15 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R16 4.04129 0.00008 0.00000 0.00071 0.00071 4.04200 A1 2.08891 -0.00001 0.00000 -0.00010 -0.00010 2.08881 A2 2.07349 0.00000 0.00000 0.00007 0.00007 2.07357 A3 2.00164 0.00000 0.00000 0.00002 0.00002 2.00165 A4 2.12313 0.00003 0.00000 0.00016 0.00016 2.12328 A5 2.04932 -0.00001 0.00000 0.00003 0.00003 2.04935 A6 2.04922 0.00001 0.00000 0.00027 0.00027 2.04950 A7 1.80492 0.00000 0.00000 0.00002 0.00002 1.80494 A8 2.08735 0.00000 0.00000 0.00005 0.00005 2.08740 A9 2.07468 0.00000 0.00000 0.00002 0.00002 2.07470 A10 1.76486 0.00002 0.00000 0.00002 0.00002 1.76487 A11 1.59525 -0.00002 0.00000 -0.00021 -0.00022 1.59504 A12 2.00139 0.00000 0.00000 0.00002 0.00002 2.00141 A13 1.80394 0.00001 0.00000 0.00003 0.00003 1.80397 A14 1.59721 -0.00003 0.00000 -0.00028 -0.00028 1.59693 A15 1.76266 0.00003 0.00000 0.00027 0.00027 1.76293 A16 2.07349 0.00000 0.00000 0.00007 0.00007 2.07357 A17 2.08891 -0.00001 0.00000 -0.00010 -0.00010 2.08881 A18 2.00164 0.00000 0.00000 0.00002 0.00002 2.00165 A19 2.12313 0.00003 0.00000 0.00016 0.00016 2.12328 A20 2.04932 -0.00001 0.00000 0.00003 0.00003 2.04935 A21 2.04922 0.00001 0.00000 0.00028 0.00027 2.04950 A22 2.07468 0.00000 0.00000 0.00002 0.00002 2.07470 A23 2.08735 0.00000 0.00000 0.00004 0.00005 2.08740 A24 2.00139 0.00000 0.00000 0.00002 0.00002 2.00141 A25 1.80394 0.00001 0.00000 0.00003 0.00003 1.80397 A26 1.76266 0.00003 0.00000 0.00027 0.00027 1.76293 A27 1.59721 -0.00003 0.00000 -0.00028 -0.00028 1.59693 A28 1.80492 0.00000 0.00000 0.00003 0.00002 1.80494 A29 1.59525 -0.00002 0.00000 -0.00022 -0.00022 1.59504 A30 1.76486 0.00002 0.00000 0.00002 0.00002 1.76487 D1 3.07456 0.00000 0.00000 -0.00004 -0.00004 3.07452 D2 0.31223 -0.00009 0.00000 -0.00145 -0.00145 0.31078 D3 -0.59859 -0.00001 0.00000 -0.00005 -0.00005 -0.59864 D4 2.92227 -0.00010 0.00000 -0.00147 -0.00147 2.92080 D5 -1.12647 0.00001 0.00000 -0.00006 -0.00006 -1.12653 D6 -3.06925 -0.00001 0.00000 -0.00012 -0.00012 -3.06937 D7 0.60522 -0.00001 0.00000 -0.00029 -0.00029 0.60493 D8 1.63588 0.00010 0.00000 0.00131 0.00131 1.63719 D9 -0.30690 0.00008 0.00000 0.00125 0.00125 -0.30566 D10 -2.91562 0.00007 0.00000 0.00107 0.00107 -2.91455 D11 -0.00850 0.00003 0.00000 0.00042 0.00042 -0.00807 D12 2.08779 0.00002 0.00000 0.00042 0.00042 2.08821 D13 -2.17931 0.00002 0.00000 0.00041 0.00041 -2.17890 D14 2.16192 0.00003 0.00000 0.00049 0.00049 2.16241 D15 -2.02498 0.00003 0.00000 0.00049 0.00049 -2.02449 D16 -0.00890 0.00003 0.00000 0.00048 0.00048 -0.00842 D17 -2.10561 0.00003 0.00000 0.00046 0.00046 -2.10515 D18 -0.00933 0.00003 0.00000 0.00046 0.00046 -0.00886 D19 2.00676 0.00002 0.00000 0.00045 0.00045 2.00721 D20 1.13446 -0.00003 0.00000 -0.00035 -0.00034 1.13411 D21 -1.62787 -0.00012 0.00000 -0.00176 -0.00176 -1.62963 D22 -0.59859 -0.00001 0.00000 -0.00006 -0.00005 -0.59864 D23 2.92227 -0.00010 0.00000 -0.00147 -0.00147 2.92080 D24 3.07456 0.00000 0.00000 -0.00004 -0.00004 3.07452 D25 0.31223 -0.00009 0.00000 -0.00145 -0.00145 0.31078 D26 0.60522 -0.00001 0.00000 -0.00029 -0.00029 0.60493 D27 -3.06925 -0.00001 0.00000 -0.00012 -0.00012 -3.06937 D28 -2.91562 0.00007 0.00000 0.00107 0.00107 -2.91455 D29 -0.30690 0.00008 0.00000 0.00125 0.00125 -0.30566 D30 1.13446 -0.00003 0.00000 -0.00034 -0.00034 1.13411 D31 -1.62787 -0.00012 0.00000 -0.00176 -0.00176 -1.62963 D32 -0.00850 0.00003 0.00000 0.00042 0.00042 -0.00807 D33 -2.10561 0.00003 0.00000 0.00046 0.00046 -2.10515 D34 2.16192 0.00003 0.00000 0.00049 0.00049 2.16241 D35 -2.17931 0.00002 0.00000 0.00041 0.00041 -2.17890 D36 2.00676 0.00002 0.00000 0.00045 0.00045 2.00721 D37 -0.00890 0.00003 0.00000 0.00048 0.00048 -0.00842 D38 2.08779 0.00002 0.00000 0.00042 0.00042 2.08821 D39 -0.00933 0.00003 0.00000 0.00046 0.00046 -0.00886 D40 -2.02498 0.00003 0.00000 0.00049 0.00049 -2.02449 D41 -1.12647 0.00001 0.00000 -0.00006 -0.00006 -1.12653 D42 1.63588 0.00010 0.00000 0.00131 0.00131 1.63719 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003039 0.001800 NO RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-1.808352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081709 -0.575088 0.219992 2 6 0 0.094131 0.341836 1.238169 3 6 0 1.184147 0.284644 2.085192 4 6 0 0.911519 -1.567093 3.120466 5 6 0 -0.265813 -2.058636 2.590723 6 6 0 -0.367003 -2.421445 1.261443 7 1 0 -0.971296 -0.538798 -0.380532 8 1 0 -0.777331 0.868966 1.586479 9 1 0 -1.178545 -1.827935 3.112576 10 1 0 0.486671 -2.857180 0.776270 11 1 0 -1.315430 -2.736591 0.868314 12 1 0 0.784734 -0.960986 -0.284457 13 1 0 1.254266 0.972848 2.906677 14 1 0 2.128968 -0.043526 1.693228 15 1 0 1.844984 -1.945700 2.747090 16 1 0 0.937909 -1.236743 4.141977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381431 0.000000 3 C 2.412571 1.381613 0.000000 4 C 3.222316 2.802708 2.138936 0.000000 5 C 2.802708 2.778710 2.801590 1.381431 0.000000 6 C 2.138936 2.801590 3.226073 2.412571 1.381613 7 H 1.073924 2.128578 3.376950 4.106016 3.411154 8 H 2.106292 1.076398 2.106548 3.337621 3.137038 9 H 3.337621 3.137038 3.331789 2.106292 1.076398 10 H 2.416701 3.255939 3.474307 2.709257 2.120412 11 H 2.571864 3.405931 4.105672 3.376272 2.127913 12 H 1.074295 2.119591 2.706726 3.460772 3.251945 13 H 3.376272 2.127913 1.073956 2.571864 3.405931 14 H 2.709257 2.120412 1.074252 2.416701 3.255939 15 H 3.460772 3.251945 2.418522 1.074295 2.119591 16 H 4.106016 3.411154 2.570139 1.073924 2.128578 6 7 8 9 10 6 C 0.000000 7 H 2.570139 0.000000 8 H 3.331789 2.426634 0.000000 9 H 2.106548 3.729159 3.124615 0.000000 10 H 1.074252 2.973005 4.017251 3.048051 0.000000 11 H 1.073956 2.551145 3.715555 2.425099 1.808475 12 H 2.418522 1.808622 3.047815 4.018196 2.193065 13 H 4.105672 4.247817 2.425099 3.715555 4.449377 14 H 3.474307 3.762634 3.048051 4.017251 3.384465 15 H 2.706726 4.437660 4.018196 3.047815 2.561238 16 H 3.376950 4.958355 3.729159 2.426634 3.762634 11 12 13 14 15 11 H 0.000000 12 H 2.982003 0.000000 13 H 4.951586 3.760787 0.000000 14 H 4.449377 2.561238 1.808475 0.000000 15 H 3.760787 3.359177 2.982003 2.193065 0.000000 16 H 4.247817 4.437660 2.551145 2.973005 1.808622 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 1.206279 1.068046 0.182237 2 6 0 0.002332 1.389353 -0.414107 3 6 0 -1.206279 1.070877 0.174695 4 6 0 -1.206279 -1.068046 0.182237 5 6 0 -0.002332 -1.389353 -0.414107 6 6 0 1.206279 -1.070877 0.174695 7 1 0 2.126236 1.274927 -0.331758 8 1 0 0.005976 1.562296 -1.476514 9 1 0 -0.005976 -1.562296 -1.476514 10 1 0 1.285353 -1.100690 1.245618 11 1 0 2.121548 -1.276160 -0.348298 12 1 0 1.275858 1.092339 1.254001 13 1 0 -2.121548 1.276160 -0.348298 14 1 0 -1.285353 1.100690 1.245618 15 1 0 -1.275858 -1.092339 1.254001 16 1 0 -2.126236 -1.274927 -0.331758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350398 3.7616529 2.3816775 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 228.8664115376 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) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (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) = -231.602798219 A.U. after 8 cycles Convg = 0.1932D-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 0.000024515 0.000089542 -0.000060031 2 6 -0.000067844 -0.000258913 0.000188375 3 6 0.000030476 0.000084553 -0.000050691 4 6 -0.000002291 -0.000098982 0.000049193 5 6 -0.000002302 0.000288707 -0.000154164 6 6 -0.000003281 -0.000096104 0.000037428 7 1 -0.000034238 -0.000004500 0.000050986 8 1 0.000067730 0.000184071 -0.000125931 9 1 0.000004138 -0.000214596 0.000090880 10 1 0.000017051 0.000001086 0.000026548 11 1 0.000010143 0.000005081 -0.000030334 12 1 -0.000026864 0.000007463 -0.000050317 13 1 0.000021979 -0.000018724 0.000014668 14 1 -0.000011915 -0.000003267 -0.000029054 15 1 0.000019117 -0.000004172 0.000054096 16 1 -0.000046414 0.000038756 -0.000011651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288707 RMS 0.000089784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093309 RMS 0.000031150 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 12 13 14 15 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.20368 -0.05384 0.00793 0.01211 0.01836 Eigenvalues --- 0.02053 0.02064 0.02109 0.02375 0.02597 Eigenvalues --- 0.02635 0.02713 0.02948 0.03343 0.05391 Eigenvalues --- 0.05480 0.05566 0.05896 0.06068 0.06880 Eigenvalues --- 0.06901 0.07889 0.09252 0.11380 0.13014 Eigenvalues --- 0.16205 0.16800 0.28013 0.31793 0.32128 Eigenvalues --- 0.35020 0.35157 0.35198 0.35431 0.35771 Eigenvalues --- 0.35778 0.35888 0.35923 0.39611 0.43766 Eigenvalues --- 0.45536 0.566841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23259 -0.00261 -0.00423 -0.23254 0.00002 R6 R7 R8 R9 R10 1 0.56896 0.00261 0.00423 -0.23259 0.00423 R11 R12 R13 R14 R15 1 0.00261 0.23254 -0.00002 -0.00423 -0.00261 R16 A1 A2 A3 A4 1 -0.56896 -0.03404 -0.02721 0.00618 0.00041 A5 A6 A7 A8 A9 1 -0.00024 -0.00015 -0.09069 0.03392 0.02739 A10 A11 A12 A13 A14 1 -0.00299 -0.01258 -0.00614 -0.09093 -0.01247 A15 A16 A17 A18 A19 1 -0.00293 0.02721 0.03404 -0.00618 -0.00041 A20 A21 A22 A23 A24 1 0.00024 0.00015 -0.02739 -0.03392 0.00614 A25 A26 A27 A28 A29 1 0.09093 0.00293 0.01247 0.09069 0.01258 A30 D1 D2 D3 D4 1 0.00299 0.09720 0.09720 -0.01421 -0.01422 D5 D6 D7 D8 D9 1 0.04591 0.09718 -0.01414 0.04589 0.09716 D10 D11 D12 D13 D14 1 -0.01416 0.00028 0.00974 0.00019 0.00006 D15 D16 D17 D18 D19 1 0.00952 -0.00003 -0.00948 -0.00002 -0.00957 D20 D21 D22 D23 D24 1 -0.04580 -0.04580 0.01421 0.01422 -0.09720 D25 D26 D27 D28 D29 1 -0.09720 0.01414 -0.09718 0.01416 -0.09716 D30 D31 D32 D33 D34 1 0.04580 0.04580 -0.00028 0.00948 -0.00006 D35 D36 D37 D38 D39 1 -0.00019 0.00957 0.00003 -0.00974 0.00002 D40 D41 D42 1 -0.00952 -0.04591 -0.04589 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05308 0.23259 0.00000 -0.20368 2 R2 0.00409 -0.00261 0.00000 -0.05384 3 R3 0.00300 -0.00423 0.00017 0.00793 4 R4 -0.05317 -0.23254 0.00000 0.01211 5 R5 0.00000 0.00002 0.00022 0.01836 6 R6 0.58301 0.56896 0.00000 0.02053 7 R7 -0.00409 0.00261 0.00000 0.02064 8 R8 -0.00300 0.00423 -0.00007 0.02109 9 R9 -0.05308 -0.23259 0.00000 0.02375 10 R10 -0.00300 0.00423 0.00000 0.02597 11 R11 -0.00409 0.00261 0.00000 0.02635 12 R12 0.05317 0.23254 0.00001 0.02713 13 R13 0.00000 -0.00002 0.00000 0.02948 14 R14 0.00300 -0.00423 0.00000 0.03343 15 R15 0.00409 -0.00261 0.00001 0.05391 16 R16 -0.58301 -0.56896 0.00000 0.05480 17 A1 -0.04457 -0.03404 0.00001 0.05566 18 A2 -0.01446 -0.02721 0.00000 0.05896 19 A3 -0.02094 0.00618 0.00000 0.06068 20 A4 0.00046 0.00041 0.00000 0.06880 21 A5 -0.00698 -0.00024 0.00000 0.06901 22 A6 0.00653 -0.00015 0.00000 0.07889 23 A7 -0.10992 -0.09069 0.00000 0.09252 24 A8 0.04450 0.03392 0.00000 0.11380 25 A9 0.01468 0.02739 0.00000 0.13014 26 A10 -0.04295 -0.00299 0.00000 0.16205 27 A11 -0.00025 -0.01258 0.00000 0.16800 28 A12 0.02096 -0.00614 0.00000 0.28013 29 A13 -0.10995 -0.09093 0.00000 0.31793 30 A14 -0.00017 -0.01247 0.00001 0.32128 31 A15 -0.04300 -0.00293 0.00000 0.35020 32 A16 0.01446 0.02721 0.00000 0.35157 33 A17 0.04457 0.03404 0.00000 0.35198 34 A18 0.02094 -0.00618 0.00000 0.35431 35 A19 -0.00046 -0.00041 0.00000 0.35771 36 A20 0.00698 0.00024 0.00000 0.35778 37 A21 -0.00653 0.00015 0.00000 0.35888 38 A22 -0.01468 -0.02739 0.00000 0.35923 39 A23 -0.04450 -0.03392 0.00000 0.39611 40 A24 -0.02096 0.00614 0.00002 0.43766 41 A25 0.10995 0.09093 0.00000 0.45536 42 A26 0.04300 0.00293 0.00003 0.56684 43 A27 0.00017 0.01247 0.000001000.00000 44 A28 0.10992 0.09069 0.000001000.00000 45 A29 0.00025 0.01258 0.000001000.00000 46 A30 0.04295 0.00299 0.000001000.00000 47 D1 0.16509 0.09720 0.000001000.00000 48 D2 0.16373 0.09720 0.000001000.00000 49 D3 -0.00555 -0.01421 0.000001000.00000 50 D4 -0.00690 -0.01422 0.000001000.00000 51 D5 0.05562 0.04591 0.000001000.00000 52 D6 0.16511 0.09718 0.000001000.00000 53 D7 -0.00546 -0.01414 0.000001000.00000 54 D8 0.05419 0.04589 0.000001000.00000 55 D9 0.16368 0.09716 0.000001000.00000 56 D10 -0.00689 -0.01416 0.000001000.00000 57 D11 0.00036 0.00028 0.000001000.00000 58 D12 -0.00310 0.00974 0.000001000.00000 59 D13 0.01311 0.00019 0.000001000.00000 60 D14 -0.01282 0.00006 0.000001000.00000 61 D15 -0.01628 0.00952 0.000001000.00000 62 D16 -0.00007 -0.00003 0.000001000.00000 63 D17 0.00345 -0.00948 0.000001000.00000 64 D18 -0.00001 -0.00002 0.000001000.00000 65 D19 0.01620 -0.00957 0.000001000.00000 66 D20 -0.05541 -0.04580 0.000001000.00000 67 D21 -0.05405 -0.04580 0.000001000.00000 68 D22 0.00555 0.01421 0.000001000.00000 69 D23 0.00690 0.01422 0.000001000.00000 70 D24 -0.16509 -0.09720 0.000001000.00000 71 D25 -0.16373 -0.09720 0.000001000.00000 72 D26 0.00546 0.01414 0.000001000.00000 73 D27 -0.16511 -0.09718 0.000001000.00000 74 D28 0.00689 0.01416 0.000001000.00000 75 D29 -0.16368 -0.09716 0.000001000.00000 76 D30 0.05541 0.04580 0.000001000.00000 77 D31 0.05405 0.04580 0.000001000.00000 78 D32 -0.00036 -0.00028 0.000001000.00000 79 D33 -0.00345 0.00948 0.000001000.00000 80 D34 0.01282 -0.00006 0.000001000.00000 81 D35 -0.01311 -0.00019 0.000001000.00000 82 D36 -0.01620 0.00957 0.000001000.00000 83 D37 0.00007 0.00003 0.000001000.00000 84 D38 0.00310 -0.00974 0.000001000.00000 85 D39 0.00001 0.00002 0.000001000.00000 86 D40 0.01628 -0.00952 0.000001000.00000 87 D41 -0.05562 -0.04591 0.000001000.00000 88 D42 -0.05419 -0.04589 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.38418607D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048266 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61053 0.00000 0.00000 -0.00004 -0.00004 2.61049 R2 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R3 2.03012 0.00000 0.00000 -0.00002 -0.00002 2.03011 R4 2.61087 0.00000 0.00000 -0.00001 -0.00001 2.61086 R5 2.03410 -0.00001 0.00000 -0.00001 -0.00001 2.03409 R6 4.04200 0.00005 0.00000 0.00050 0.00050 4.04251 R7 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R8 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R9 2.61053 0.00000 0.00000 -0.00004 -0.00004 2.61049 R10 2.03012 0.00000 0.00000 -0.00002 -0.00002 2.03011 R11 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R12 2.61087 0.00000 0.00000 -0.00001 -0.00001 2.61086 R13 2.03410 -0.00001 0.00000 -0.00001 -0.00001 2.03409 R14 2.03004 0.00000 0.00000 0.00000 0.00000 2.03004 R15 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R16 4.04200 0.00005 0.00000 0.00050 0.00050 4.04251 A1 2.08881 0.00000 0.00000 -0.00002 -0.00002 2.08879 A2 2.07357 0.00000 0.00000 0.00009 0.00009 2.07365 A3 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A4 2.12328 0.00002 0.00000 0.00016 0.00016 2.12345 A5 2.04935 0.00001 0.00000 0.00020 0.00020 2.04955 A6 2.04950 -0.00001 0.00000 -0.00001 -0.00001 2.04948 A7 1.80494 -0.00001 0.00000 -0.00006 -0.00006 1.80488 A8 2.08740 0.00000 0.00000 -0.00001 -0.00001 2.08739 A9 2.07470 0.00001 0.00000 0.00006 0.00006 2.07475 A10 1.76487 0.00001 0.00000 0.00009 0.00009 1.76496 A11 1.59504 -0.00001 0.00000 -0.00019 -0.00019 1.59485 A12 2.00141 0.00000 0.00000 0.00003 0.00003 2.00145 A13 1.80397 0.00001 0.00000 0.00007 0.00007 1.80404 A14 1.59693 -0.00002 0.00000 -0.00033 -0.00033 1.59660 A15 1.76293 0.00001 0.00000 0.00011 0.00011 1.76304 A16 2.07357 0.00000 0.00000 0.00009 0.00009 2.07365 A17 2.08881 0.00000 0.00000 -0.00002 -0.00002 2.08879 A18 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A19 2.12328 0.00002 0.00000 0.00017 0.00016 2.12345 A20 2.04935 0.00001 0.00000 0.00020 0.00020 2.04955 A21 2.04950 -0.00001 0.00000 -0.00001 -0.00001 2.04948 A22 2.07470 0.00001 0.00000 0.00006 0.00006 2.07475 A23 2.08740 0.00000 0.00000 -0.00001 -0.00001 2.08739 A24 2.00141 0.00000 0.00000 0.00003 0.00003 2.00145 A25 1.80397 0.00001 0.00000 0.00007 0.00007 1.80404 A26 1.76293 0.00001 0.00000 0.00011 0.00011 1.76304 A27 1.59693 -0.00002 0.00000 -0.00033 -0.00033 1.59660 A28 1.80494 -0.00001 0.00000 -0.00006 -0.00006 1.80488 A29 1.59504 -0.00001 0.00000 -0.00019 -0.00019 1.59485 A30 1.76487 0.00001 0.00000 0.00009 0.00009 1.76496 D1 3.07452 0.00000 0.00000 -0.00012 -0.00012 3.07440 D2 0.31078 -0.00007 0.00000 -0.00116 -0.00116 0.30962 D3 -0.59864 0.00000 0.00000 0.00002 0.00002 -0.59862 D4 2.92080 -0.00007 0.00000 -0.00102 -0.00102 2.91978 D5 -1.12653 0.00000 0.00000 -0.00010 -0.00010 -1.12662 D6 -3.06937 -0.00001 0.00000 -0.00016 -0.00016 -3.06953 D7 0.60493 -0.00002 0.00000 -0.00034 -0.00034 0.60459 D8 1.63719 0.00007 0.00000 0.00099 0.00098 1.63817 D9 -0.30566 0.00006 0.00000 0.00092 0.00092 -0.30474 D10 -2.91455 0.00005 0.00000 0.00074 0.00074 -2.91380 D11 -0.00807 0.00003 0.00000 0.00045 0.00045 -0.00762 D12 2.08821 0.00003 0.00000 0.00046 0.00046 2.08867 D13 -2.17890 0.00002 0.00000 0.00039 0.00039 -2.17851 D14 2.16241 0.00003 0.00000 0.00045 0.00045 2.16286 D15 -2.02449 0.00003 0.00000 0.00046 0.00046 -2.02403 D16 -0.00842 0.00002 0.00000 0.00040 0.00040 -0.00802 D17 -2.10515 0.00003 0.00000 0.00045 0.00045 -2.10469 D18 -0.00886 0.00003 0.00000 0.00046 0.00046 -0.00840 D19 2.00721 0.00002 0.00000 0.00040 0.00040 2.00761 D20 1.13411 -0.00002 0.00000 -0.00030 -0.00030 1.13381 D21 -1.62963 -0.00009 0.00000 -0.00134 -0.00134 -1.63097 D22 -0.59864 0.00000 0.00000 0.00002 0.00002 -0.59862 D23 2.92080 -0.00007 0.00000 -0.00102 -0.00102 2.91978 D24 3.07452 0.00000 0.00000 -0.00012 -0.00012 3.07440 D25 0.31078 -0.00007 0.00000 -0.00116 -0.00116 0.30962 D26 0.60493 -0.00002 0.00000 -0.00034 -0.00034 0.60459 D27 -3.06937 -0.00001 0.00000 -0.00016 -0.00016 -3.06953 D28 -2.91455 0.00005 0.00000 0.00074 0.00074 -2.91380 D29 -0.30566 0.00006 0.00000 0.00092 0.00092 -0.30474 D30 1.13411 -0.00002 0.00000 -0.00030 -0.00030 1.13381 D31 -1.62963 -0.00009 0.00000 -0.00134 -0.00134 -1.63097 D32 -0.00807 0.00003 0.00000 0.00045 0.00045 -0.00762 D33 -2.10515 0.00003 0.00000 0.00045 0.00045 -2.10469 D34 2.16241 0.00003 0.00000 0.00045 0.00045 2.16286 D35 -2.17890 0.00002 0.00000 0.00039 0.00039 -2.17851 D36 2.00721 0.00002 0.00000 0.00040 0.00040 2.00761 D37 -0.00842 0.00002 0.00000 0.00040 0.00040 -0.00802 D38 2.08821 0.00003 0.00000 0.00046 0.00046 2.08867 D39 -0.00886 0.00003 0.00000 0.00046 0.00046 -0.00840 D40 -2.02449 0.00003 0.00000 0.00046 0.00046 -2.02403 D41 -1.12653 0.00000 0.00000 -0.00010 -0.00010 -1.12662 D42 1.63719 0.00007 0.00000 0.00098 0.00098 1.63817 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002450 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-1.100857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081947 -0.574909 0.219975 2 6 0 0.094255 0.341950 1.238121 3 6 0 1.184321 0.284703 2.085063 4 6 0 0.911325 -1.567088 3.120693 5 6 0 -0.265798 -2.058810 2.590704 6 6 0 -0.366879 -2.421632 1.261427 7 1 0 -0.971688 -0.538482 -0.380311 8 1 0 -0.776751 0.870073 1.586057 9 1 0 -1.178680 -1.829231 3.112780 10 1 0 0.486942 -2.856961 0.776151 11 1 0 -1.315215 -2.737053 0.868302 12 1 0 0.784268 -0.961042 -0.284668 13 1 0 1.254639 0.973061 2.906403 14 1 0 2.129030 -0.043887 1.693185 15 1 0 1.844971 -1.945441 2.747534 16 1 0 0.937407 -1.236678 4.142191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381412 0.000000 3 C 2.412659 1.381606 0.000000 4 C 3.222603 2.802876 2.139203 0.000000 5 C 2.802876 2.778987 2.801887 1.381412 0.000000 6 C 2.139203 2.801887 3.226274 2.412659 1.381606 7 H 1.073923 2.128548 3.376993 4.106190 3.411246 8 H 2.106396 1.076394 2.106530 3.338332 3.138270 9 H 3.338332 3.138270 3.332971 2.106396 1.076394 10 H 2.416759 3.255865 3.474139 2.709382 2.120440 11 H 2.572186 3.406410 4.105995 3.376324 2.127899 12 H 1.074287 2.119621 2.706945 3.461202 3.251999 13 H 3.376324 2.127899 1.073955 2.572186 3.406410 14 H 2.709382 2.120440 1.074250 2.416759 3.255865 15 H 3.461202 3.251999 2.418444 1.074287 2.119621 16 H 4.106190 3.411246 2.570476 1.073923 2.128548 6 7 8 9 10 6 C 0.000000 7 H 2.570476 0.000000 8 H 3.332971 2.426650 0.000000 9 H 2.106530 3.729686 3.127087 0.000000 10 H 1.074250 2.973273 4.017916 3.048009 0.000000 11 H 1.073955 2.551618 3.717051 2.424966 1.808491 12 H 2.418444 1.808614 3.047847 4.018653 2.192772 13 H 4.105995 4.247797 2.424966 3.717051 4.449314 14 H 3.474139 3.762773 3.048009 4.017916 3.383902 15 H 2.706945 4.438075 4.018653 3.047847 2.561535 16 H 3.376993 4.958341 3.729686 2.426650 3.762773 11 12 13 14 15 11 H 0.000000 12 H 2.981842 0.000000 13 H 4.952064 3.760975 0.000000 14 H 4.449314 2.561535 1.808491 0.000000 15 H 3.760975 3.359819 2.981842 2.192772 0.000000 16 H 4.247797 4.438075 2.551618 2.973273 1.808614 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 1.206323 1.068212 0.181979 2 6 0 0.002223 1.389492 -0.414025 3 6 0 -1.206323 1.070979 0.174872 4 6 0 -1.206323 -1.068212 0.181979 5 6 0 -0.002223 -1.389492 -0.414025 6 6 0 1.206323 -1.070979 0.174872 7 1 0 2.126123 1.275103 -0.332291 8 1 0 0.005558 1.563533 -1.476250 9 1 0 -0.005558 -1.563533 -1.476250 10 1 0 1.285256 -1.100370 1.245815 11 1 0 2.121645 -1.276463 -0.347949 12 1 0 1.276254 1.092370 1.253715 13 1 0 -2.121645 1.276463 -0.347949 14 1 0 -1.285256 1.100370 1.245815 15 1 0 -1.276254 -1.092370 1.253715 16 1 0 -2.126123 -1.275103 -0.332291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349460 3.7608752 2.3812455 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 228.8563331696 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) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (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) = -231.602799312 A.U. after 7 cycles Convg = 0.5923D-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 0.000019852 0.000064584 -0.000050487 2 6 -0.000041474 -0.000189564 0.000170460 3 6 0.000017954 0.000058250 -0.000054664 4 6 0.000004181 -0.000074792 0.000038766 5 6 -0.000020703 0.000215973 -0.000140136 6 6 0.000010070 -0.000070153 0.000040997 7 1 -0.000032012 -0.000000147 0.000046491 8 1 0.000045611 0.000134877 -0.000107108 9 1 0.000011585 -0.000159171 0.000079213 10 1 0.000015864 0.000005091 0.000027924 11 1 0.000011817 0.000003742 -0.000031823 12 1 -0.000023269 0.000007811 -0.000045101 13 1 0.000024492 -0.000019164 0.000014115 14 1 -0.000015747 -0.000005141 -0.000027981 15 1 0.000016796 -0.000005061 0.000048258 16 1 -0.000045017 0.000032864 -0.000008924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215973 RMS 0.000070805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072805 RMS 0.000024254 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.20368 -0.05384 0.00735 0.01211 0.01780 Eigenvalues --- 0.02053 0.02055 0.02064 0.02375 0.02597 Eigenvalues --- 0.02658 0.02728 0.02948 0.03279 0.05406 Eigenvalues --- 0.05480 0.05508 0.05897 0.06068 0.06880 Eigenvalues --- 0.06898 0.07883 0.09288 0.11385 0.13014 Eigenvalues --- 0.16247 0.16841 0.28013 0.31793 0.32112 Eigenvalues --- 0.35020 0.35157 0.35198 0.35431 0.35771 Eigenvalues --- 0.35778 0.35888 0.35923 0.39610 0.43636 Eigenvalues --- 0.45593 0.561961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.23259 -0.00261 -0.00423 -0.23254 0.00002 R6 R7 R8 R9 R10 1 0.56897 0.00261 0.00423 -0.23259 0.00423 R11 R12 R13 R14 R15 1 0.00261 0.23254 -0.00002 -0.00423 -0.00261 R16 A1 A2 A3 A4 1 -0.56897 -0.03404 -0.02720 0.00619 0.00039 A5 A6 A7 A8 A9 1 -0.00024 -0.00014 -0.09069 0.03392 0.02737 A10 A11 A12 A13 A14 1 -0.00300 -0.01257 -0.00614 -0.09092 -0.01246 A15 A16 A17 A18 A19 1 -0.00293 0.02720 0.03404 -0.00619 -0.00039 A20 A21 A22 A23 A24 1 0.00024 0.00014 -0.02737 -0.03392 0.00614 A25 A26 A27 A28 A29 1 0.09092 0.00293 0.01246 0.09069 0.01257 A30 D1 D2 D3 D4 1 0.00300 0.09720 0.09720 -0.01422 -0.01422 D5 D6 D7 D8 D9 1 0.04590 0.09718 -0.01415 0.04588 0.09716 D10 D11 D12 D13 D14 1 -0.01417 0.00027 0.00975 0.00020 0.00004 D15 D16 D17 D18 D19 1 0.00952 -0.00002 -0.00950 -0.00002 -0.00957 D20 D21 D22 D23 D24 1 -0.04579 -0.04579 0.01422 0.01422 -0.09720 D25 D26 D27 D28 D29 1 -0.09720 0.01415 -0.09718 0.01417 -0.09716 D30 D31 D32 D33 D34 1 0.04579 0.04579 -0.00027 0.00950 -0.00004 D35 D36 D37 D38 D39 1 -0.00020 0.00957 0.00002 -0.00975 0.00002 D40 D41 D42 1 -0.00952 -0.04590 -0.04588 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05308 0.23259 0.00000 -0.20368 2 R2 0.00409 -0.00261 0.00000 -0.05384 3 R3 0.00300 -0.00423 0.00015 0.00735 4 R4 -0.05317 -0.23254 0.00000 0.01211 5 R5 0.00000 0.00002 0.00017 0.01780 6 R6 0.58302 0.56897 0.00000 0.02053 7 R7 -0.00409 0.00261 -0.00003 0.02055 8 R8 -0.00300 0.00423 0.00000 0.02064 9 R9 -0.05308 -0.23259 0.00000 0.02375 10 R10 -0.00300 0.00423 0.00000 0.02597 11 R11 -0.00409 0.00261 0.00002 0.02658 12 R12 0.05317 0.23254 -0.00002 0.02728 13 R13 0.00000 -0.00002 0.00000 0.02948 14 R14 0.00300 -0.00423 -0.00002 0.03279 15 R15 0.00409 -0.00261 0.00000 0.05406 16 R16 -0.58302 -0.56897 0.00000 0.05480 17 A1 -0.04457 -0.03404 0.00000 0.05508 18 A2 -0.01444 -0.02720 0.00000 0.05897 19 A3 -0.02093 0.00619 0.00000 0.06068 20 A4 0.00044 0.00039 0.00000 0.06880 21 A5 -0.00697 -0.00024 0.00000 0.06898 22 A6 0.00654 -0.00014 0.00000 0.07883 23 A7 -0.10992 -0.09069 0.00000 0.09288 24 A8 0.04450 0.03392 0.00000 0.11385 25 A9 0.01465 0.02737 0.00000 0.13014 26 A10 -0.04296 -0.00300 0.00000 0.16247 27 A11 -0.00023 -0.01257 0.00000 0.16841 28 A12 0.02095 -0.00614 0.00000 0.28013 29 A13 -0.10995 -0.09092 0.00000 0.31793 30 A14 -0.00016 -0.01246 0.00000 0.32112 31 A15 -0.04300 -0.00293 0.00000 0.35020 32 A16 0.01444 0.02720 0.00000 0.35157 33 A17 0.04457 0.03404 0.00000 0.35198 34 A18 0.02093 -0.00619 0.00000 0.35431 35 A19 -0.00044 -0.00039 0.00000 0.35771 36 A20 0.00697 0.00024 0.00000 0.35778 37 A21 -0.00654 0.00014 0.00000 0.35888 38 A22 -0.01465 -0.02737 0.00000 0.35923 39 A23 -0.04450 -0.03392 0.00000 0.39610 40 A24 -0.02095 0.00614 0.00000 0.43636 41 A25 0.10995 0.09092 0.00000 0.45593 42 A26 0.04300 0.00293 0.00002 0.56196 43 A27 0.00016 0.01246 0.000001000.00000 44 A28 0.10992 0.09069 0.000001000.00000 45 A29 0.00023 0.01257 0.000001000.00000 46 A30 0.04296 0.00300 0.000001000.00000 47 D1 0.16508 0.09720 0.000001000.00000 48 D2 0.16373 0.09720 0.000001000.00000 49 D3 -0.00555 -0.01422 0.000001000.00000 50 D4 -0.00691 -0.01422 0.000001000.00000 51 D5 0.05560 0.04590 0.000001000.00000 52 D6 0.16510 0.09718 0.000001000.00000 53 D7 -0.00548 -0.01415 0.000001000.00000 54 D8 0.05418 0.04588 0.000001000.00000 55 D9 0.16368 0.09716 0.000001000.00000 56 D10 -0.00689 -0.01417 0.000001000.00000 57 D11 0.00034 0.00027 0.000001000.00000 58 D12 -0.00310 0.00975 0.000001000.00000 59 D13 0.01312 0.00020 0.000001000.00000 60 D14 -0.01284 0.00004 0.000001000.00000 61 D15 -0.01628 0.00952 0.000001000.00000 62 D16 -0.00006 -0.00002 0.000001000.00000 63 D17 0.00343 -0.00950 0.000001000.00000 64 D18 -0.00001 -0.00002 0.000001000.00000 65 D19 0.01621 -0.00957 0.000001000.00000 66 D20 -0.05540 -0.04579 0.000001000.00000 67 D21 -0.05405 -0.04579 0.000001000.00000 68 D22 0.00555 0.01422 0.000001000.00000 69 D23 0.00691 0.01422 0.000001000.00000 70 D24 -0.16508 -0.09720 0.000001000.00000 71 D25 -0.16373 -0.09720 0.000001000.00000 72 D26 0.00548 0.01415 0.000001000.00000 73 D27 -0.16510 -0.09718 0.000001000.00000 74 D28 0.00689 0.01417 0.000001000.00000 75 D29 -0.16368 -0.09716 0.000001000.00000 76 D30 0.05540 0.04579 0.000001000.00000 77 D31 0.05405 0.04579 0.000001000.00000 78 D32 -0.00034 -0.00027 0.000001000.00000 79 D33 -0.00343 0.00950 0.000001000.00000 80 D34 0.01284 -0.00004 0.000001000.00000 81 D35 -0.01312 -0.00020 0.000001000.00000 82 D36 -0.01621 0.00957 0.000001000.00000 83 D37 0.00006 0.00002 0.000001000.00000 84 D38 0.00310 -0.00975 0.000001000.00000 85 D39 0.00001 0.00002 0.000001000.00000 86 D40 0.01628 -0.00952 0.000001000.00000 87 D41 -0.05560 -0.04590 0.000001000.00000 88 D42 -0.05418 -0.04588 0.000001000.00000 RFO step: Lambda0=0.000000000D+00 Lambda=-5.38426972D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036657 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 0.00000 0.00000 -0.00002 -0.00002 2.61047 R2 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R3 2.03011 0.00000 0.00000 -0.00001 -0.00001 2.03010 R4 2.61086 -0.00001 0.00000 -0.00006 -0.00006 2.61079 R5 2.03409 -0.00001 0.00000 -0.00003 -0.00003 2.03406 R6 4.04251 0.00004 0.00000 0.00047 0.00047 4.04298 R7 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R8 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 2.61049 0.00000 0.00000 -0.00002 -0.00002 2.61047 R10 2.03011 0.00000 0.00000 -0.00001 -0.00001 2.03010 R11 2.02942 0.00000 0.00000 0.00000 0.00000 2.02942 R12 2.61086 -0.00001 0.00000 -0.00006 -0.00006 2.61079 R13 2.03409 -0.00001 0.00000 -0.00003 -0.00003 2.03406 R14 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R15 2.02948 0.00000 0.00000 0.00000 0.00000 2.02948 R16 4.04251 0.00004 0.00000 0.00047 0.00047 4.04298 A1 2.08879 0.00000 0.00000 -0.00005 -0.00005 2.08874 A2 2.07365 0.00000 0.00000 0.00005 0.00005 2.07371 A3 2.00165 0.00000 0.00000 0.00002 0.00002 2.00167 A4 2.12345 0.00001 0.00000 0.00011 0.00011 2.12356 A5 2.04955 0.00000 0.00000 0.00002 0.00002 2.04956 A6 2.04948 0.00001 0.00000 0.00014 0.00014 2.04962 A7 1.80488 0.00000 0.00000 -0.00002 -0.00002 1.80486 A8 2.08739 0.00000 0.00000 0.00005 0.00005 2.08744 A9 2.07475 0.00000 0.00000 0.00001 0.00001 2.07476 A10 1.76496 0.00000 0.00000 -0.00003 -0.00003 1.76493 A11 1.59485 -0.00001 0.00000 -0.00011 -0.00011 1.59474 A12 2.00145 0.00000 0.00000 0.00002 0.00002 2.00147 A13 1.80404 0.00000 0.00000 0.00000 0.00000 1.80404 A14 1.59660 -0.00001 0.00000 -0.00017 -0.00017 1.59643 A15 1.76304 0.00001 0.00000 0.00014 0.00014 1.76317 A16 2.07365 0.00000 0.00000 0.00005 0.00005 2.07371 A17 2.08879 0.00000 0.00000 -0.00005 -0.00005 2.08874 A18 2.00165 0.00000 0.00000 0.00002 0.00002 2.00167 A19 2.12345 0.00001 0.00000 0.00012 0.00011 2.12356 A20 2.04955 0.00000 0.00000 0.00002 0.00002 2.04956 A21 2.04948 0.00001 0.00000 0.00014 0.00014 2.04962 A22 2.07475 0.00000 0.00000 0.00001 0.00001 2.07476 A23 2.08739 0.00000 0.00000 0.00005 0.00005 2.08744 A24 2.00145 0.00000 0.00000 0.00002 0.00002 2.00147 A25 1.80404 0.00000 0.00000 0.00000 0.00000 1.80404 A26 1.76304 0.00001 0.00000 0.00014 0.00014 1.76317 A27 1.59660 -0.00001 0.00000 -0.00017 -0.00017 1.59643 A28 1.80488 0.00000 0.00000 -0.00002 -0.00002 1.80486 A29 1.59485 -0.00001 0.00000 -0.00011 -0.00011 1.59474 A30 1.76496 0.00000 0.00000 -0.00003 -0.00003 1.76493 D1 3.07440 0.00000 0.00000 -0.00008 -0.00008 3.07432 D2 0.30962 -0.00006 0.00000 -0.00090 -0.00090 0.30872 D3 -0.59862 0.00000 0.00000 -0.00003 -0.00003 -0.59866 D4 2.91978 -0.00006 0.00000 -0.00085 -0.00085 2.91893 D5 -1.12662 -0.00001 0.00000 -0.00014 -0.00014 -1.12676 D6 -3.06953 -0.00001 0.00000 -0.00011 -0.00011 -3.06964 D7 0.60459 -0.00002 0.00000 -0.00028 -0.00028 0.60431 D8 1.63817 0.00005 0.00000 0.00066 0.00066 1.63883 D9 -0.30474 0.00005 0.00000 0.00068 0.00068 -0.30405 D10 -2.91380 0.00004 0.00000 0.00051 0.00052 -2.91329 D11 -0.00762 0.00002 0.00000 0.00038 0.00038 -0.00724 D12 2.08867 0.00002 0.00000 0.00039 0.00038 2.08905 D13 -2.17851 0.00002 0.00000 0.00038 0.00038 -2.17813 D14 2.16286 0.00003 0.00000 0.00042 0.00042 2.16328 D15 -2.02403 0.00002 0.00000 0.00042 0.00042 -2.02361 D16 -0.00802 0.00002 0.00000 0.00042 0.00042 -0.00761 D17 -2.10469 0.00002 0.00000 0.00041 0.00041 -2.10428 D18 -0.00840 0.00002 0.00000 0.00041 0.00041 -0.00799 D19 2.00761 0.00002 0.00000 0.00041 0.00041 2.00802 D20 1.13381 -0.00002 0.00000 -0.00022 -0.00022 1.13359 D21 -1.63097 -0.00007 0.00000 -0.00104 -0.00104 -1.63201 D22 -0.59862 0.00000 0.00000 -0.00003 -0.00003 -0.59866 D23 2.91978 -0.00006 0.00000 -0.00085 -0.00085 2.91893 D24 3.07440 0.00000 0.00000 -0.00008 -0.00008 3.07432 D25 0.30962 -0.00006 0.00000 -0.00090 -0.00090 0.30872 D26 0.60459 -0.00002 0.00000 -0.00028 -0.00028 0.60431 D27 -3.06953 -0.00001 0.00000 -0.00011 -0.00011 -3.06964 D28 -2.91380 0.00004 0.00000 0.00051 0.00052 -2.91329 D29 -0.30474 0.00005 0.00000 0.00069 0.00068 -0.30405 D30 1.13381 -0.00002 0.00000 -0.00022 -0.00022 1.13359 D31 -1.63097 -0.00007 0.00000 -0.00104 -0.00104 -1.63201 D32 -0.00762 0.00002 0.00000 0.00038 0.00038 -0.00724 D33 -2.10469 0.00002 0.00000 0.00041 0.00041 -2.10428 D34 2.16286 0.00003 0.00000 0.00042 0.00042 2.16328 D35 -2.17851 0.00002 0.00000 0.00038 0.00038 -2.17813 D36 2.00761 0.00002 0.00000 0.00041 0.00041 2.00802 D37 -0.00802 0.00002 0.00000 0.00041 0.00042 -0.00761 D38 2.08867 0.00002 0.00000 0.00038 0.00038 2.08905 D39 -0.00840 0.00002 0.00000 0.00041 0.00041 -0.00799 D40 -2.02403 0.00002 0.00000 0.00042 0.00042 -2.02361 D41 -1.12662 -0.00001 0.00000 -0.00014 -0.00014 -1.12676 D42 1.63817 0.00005 0.00000 0.00065 0.00066 1.63883 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-6.927151D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3816 1.5042 1.3335 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1392 1.5481 3.3645 -DE/DX = 0.0 ! ! R7 R(3,13) 1.074 1.0997 1.0869 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3816 1.3335 1.5042 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,11) 1.074 1.0869 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1392 3.3645 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.679 121.8755 112.9182 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8116 121.6488 113.0315 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6863 116.4751 106.6595 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6646 125.2849 125.2858 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4304 118.9868 115.7222 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4268 115.7237 118.9876 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.4121 100.0 60.9758 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.5986 112.9163 121.8754 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8746 113.0353 121.6489 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.125 111.4161 98.0464 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3779 112.9195 112.0215 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6744 106.6582 116.475 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3641 100.0 60.9751 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.4785 112.9186 112.0255 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0145 111.4176 98.0415 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8116 113.0315 121.6488 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.679 112.9182 121.8755 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6863 106.6595 116.4751 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6646 125.2858 125.2849 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4304 115.7222 118.9868 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4268 118.9876 115.7237 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8746 121.6489 113.0353 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.5986 121.8754 112.9163 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6744 116.475 106.6582 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3641 60.9751 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.0145 98.0415 111.4176 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.4785 112.0255 112.9186 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.4121 60.9758 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3779 112.0215 112.9195 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.125 98.0464 111.4161 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.1499 179.5779 -122.8977 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.7397 0.3863 57.8833 -DE/DX = -0.0001 ! ! D3 D(12,1,2,3) -34.2987 -0.7202 -1.7029 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.2911 -179.9118 179.0781 -DE/DX = -0.0001 ! ! D5 D(1,2,3,4) -64.5507 -118.6057 -98.5903 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -175.8712 122.8991 -179.5844 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.6404 1.7046 0.7161 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8603 60.6094 80.6053 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4603 -57.8857 -0.3888 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9486 -179.0803 179.9117 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -0.4369 0.0 -0.0006 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 119.6718 120.3892 115.0138 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.8192 -119.5985 -122.1093 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 123.9228 119.5957 122.1051 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.9686 -120.0151 -122.8804 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -0.4596 -0.0028 -0.0035 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.59 -120.3942 -115.017 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -0.4814 -0.0049 -0.0025 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.0276 120.0073 122.8744 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.9625 118.6046 98.5909 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.4477 -60.6144 -80.6008 -DE/DX = -0.0001 ! ! D22 D(15,4,5,6) -34.2987 -1.7029 -0.7202 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 167.2911 179.0781 -179.9118 -DE/DX = -0.0001 ! ! D24 D(16,4,5,6) 176.1499 -122.8977 179.5779 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.7397 57.8833 0.3863 -DE/DX = -0.0001 ! ! D26 D(4,5,6,10) 34.6404 0.7161 1.7046 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -175.8712 -179.5844 122.8991 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9486 179.9117 -179.0803 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4603 -0.3888 -57.8857 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.9625 98.5909 118.6046 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.4477 -80.6008 -60.6144 -DE/DX = -0.0001 ! ! D32 D(2,1,6,5) -0.4369 -0.0006 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.59 -115.017 -120.3942 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 123.9228 122.1051 119.5957 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.8192 -122.1093 -119.5985 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.0276 122.8744 120.0073 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) -0.4596 -0.0035 -0.0028 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 119.6718 115.0138 120.3892 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) -0.4814 -0.0025 -0.0049 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.9686 -122.8804 -120.0151 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.5507 -98.5903 -118.6057 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8603 80.6053 60.6094 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081947 -0.574909 0.219975 2 6 0 0.094255 0.341950 1.238121 3 6 0 1.184321 0.284703 2.085063 4 6 0 0.911325 -1.567088 3.120693 5 6 0 -0.265798 -2.058810 2.590704 6 6 0 -0.366879 -2.421632 1.261427 7 1 0 -0.971688 -0.538482 -0.380311 8 1 0 -0.776751 0.870073 1.586057 9 1 0 -1.178680 -1.829231 3.112780 10 1 0 0.486942 -2.856961 0.776151 11 1 0 -1.315215 -2.737053 0.868302 12 1 0 0.784268 -0.961042 -0.284668 13 1 0 1.254639 0.973061 2.906403 14 1 0 2.129030 -0.043887 1.693185 15 1 0 1.844971 -1.945441 2.747534 16 1 0 0.937407 -1.236678 4.142191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381412 0.000000 3 C 2.412659 1.381606 0.000000 4 C 3.222603 2.802876 2.139203 0.000000 5 C 2.802876 2.778987 2.801887 1.381412 0.000000 6 C 2.139203 2.801887 3.226274 2.412659 1.381606 7 H 1.073923 2.128548 3.376993 4.106190 3.411246 8 H 2.106396 1.076394 2.106530 3.338332 3.138270 9 H 3.338332 3.138270 3.332971 2.106396 1.076394 10 H 2.416759 3.255865 3.474139 2.709382 2.120440 11 H 2.572186 3.406410 4.105995 3.376324 2.127899 12 H 1.074287 2.119621 2.706945 3.461202 3.251999 13 H 3.376324 2.127899 1.073955 2.572186 3.406410 14 H 2.709382 2.120440 1.074250 2.416759 3.255865 15 H 3.461202 3.251999 2.418444 1.074287 2.119621 16 H 4.106190 3.411246 2.570476 1.073923 2.128548 6 7 8 9 10 6 C 0.000000 7 H 2.570476 0.000000 8 H 3.332971 2.426650 0.000000 9 H 2.106530 3.729686 3.127087 0.000000 10 H 1.074250 2.973273 4.017916 3.048009 0.000000 11 H 1.073955 2.551618 3.717051 2.424966 1.808491 12 H 2.418444 1.808614 3.047847 4.018653 2.192772 13 H 4.105995 4.247797 2.424966 3.717051 4.449314 14 H 3.474139 3.762773 3.048009 4.017916 3.383902 15 H 2.706945 4.438075 4.018653 3.047847 2.561535 16 H 3.376993 4.958341 3.729686 2.426650 3.762773 11 12 13 14 15 11 H 0.000000 12 H 2.981842 0.000000 13 H 4.952064 3.760975 0.000000 14 H 4.449314 2.561535 1.808491 0.000000 15 H 3.760975 3.359819 2.981842 2.192772 0.000000 16 H 4.247797 4.438075 2.551618 2.973273 1.808614 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 1.206323 1.068212 0.181979 2 6 0 0.002223 1.389492 -0.414025 3 6 0 -1.206323 1.070979 0.174872 4 6 0 -1.206323 -1.068212 0.181979 5 6 0 -0.002223 -1.389492 -0.414025 6 6 0 1.206323 -1.070979 0.174872 7 1 0 2.126123 1.275103 -0.332291 8 1 0 0.005558 1.563533 -1.476250 9 1 0 -0.005558 -1.563533 -1.476250 10 1 0 1.285256 -1.100370 1.245815 11 1 0 2.121645 -1.276463 -0.347949 12 1 0 1.276254 1.092370 1.253715 13 1 0 -2.121645 1.276463 -0.347949 14 1 0 -1.285256 1.100370 1.245815 15 1 0 -1.276254 -1.092370 1.253715 16 1 0 -2.126123 -1.275103 -0.332291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349460 3.7608752 2.3812455 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09247 -1.03909 -0.94474 -0.87851 Alpha occ. eigenvalues -- -0.77590 -0.72507 -0.66476 -0.62736 -0.61202 Alpha occ. eigenvalues -- -0.56345 -0.54067 -0.52274 -0.50441 -0.48544 Alpha occ. eigenvalues -- -0.47653 -0.31367 -0.29212 Alpha virt. eigenvalues -- 0.14548 0.17088 0.26436 0.28732 0.30576 Alpha virt. eigenvalues -- 0.31847 0.34077 0.35696 0.37614 0.38677 Alpha virt. eigenvalues -- 0.38924 0.42532 0.43033 0.48085 0.53545 Alpha virt. eigenvalues -- 0.59308 0.63302 0.84105 0.87173 0.96818 Alpha virt. eigenvalues -- 0.96904 0.98628 1.00484 1.01009 1.07037 Alpha virt. eigenvalues -- 1.08317 1.09474 1.13000 1.16185 1.18640 Alpha virt. eigenvalues -- 1.25709 1.25757 1.31737 1.32574 1.32653 Alpha virt. eigenvalues -- 1.36824 1.37282 1.37345 1.40829 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46625 1.47394 1.61239 1.78599 Alpha virt. eigenvalues -- 1.84788 1.86701 1.97400 2.11071 2.63552 Alpha virt. eigenvalues -- 2.69630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342369 0.439233 -0.105871 -0.020043 -0.033058 0.081142 2 C 0.439233 5.282045 0.439271 -0.033058 -0.086243 -0.033091 3 C -0.105871 0.439271 5.342688 0.081142 -0.033091 -0.020026 4 C -0.020043 -0.033058 0.081142 5.342369 0.439233 -0.105871 5 C -0.033058 -0.086243 -0.033091 0.439233 5.282045 0.439271 6 C 0.081142 -0.033091 -0.020026 -0.105871 0.439271 5.342688 7 H 0.392440 -0.044138 0.003246 0.000121 0.000414 -0.009573 8 H -0.043565 0.407758 -0.043540 0.000491 -0.000286 0.000470 9 H 0.000491 -0.000286 0.000470 -0.043565 0.407758 -0.043540 10 H -0.016278 -0.000072 0.000328 0.000884 -0.054190 0.395108 11 H -0.009486 0.000417 0.000120 0.003255 -0.044280 0.392476 12 H 0.395161 -0.054381 0.000905 0.000342 -0.000071 -0.016287 13 H 0.003255 -0.044280 0.392476 -0.009486 0.000417 0.000120 14 H 0.000884 -0.054190 0.395108 -0.016278 -0.000072 0.000328 15 H 0.000342 -0.000071 -0.016287 0.395161 -0.054381 0.000905 16 H 0.000121 0.000414 -0.009573 0.392440 -0.044138 0.003246 7 8 9 10 11 12 1 C 0.392440 -0.043565 0.000491 -0.016278 -0.009486 0.395161 2 C -0.044138 0.407758 -0.000286 -0.000072 0.000417 -0.054381 3 C 0.003246 -0.043540 0.000470 0.000328 0.000120 0.000905 4 C 0.000121 0.000491 -0.043565 0.000884 0.003255 0.000342 5 C 0.000414 -0.000286 0.407758 -0.054190 -0.044280 -0.000071 6 C -0.009573 0.000470 -0.043540 0.395108 0.392476 -0.016287 7 H 0.468190 -0.002364 -0.000007 0.000220 -0.000083 -0.023476 8 H -0.002364 0.470013 0.000043 -0.000006 -0.000006 0.002383 9 H -0.000007 0.000043 0.470013 0.002374 -0.002382 -0.000006 10 H 0.000220 -0.000006 0.002374 0.477327 -0.023505 -0.001571 11 H -0.000083 -0.000006 -0.002382 -0.023505 0.468456 0.000233 12 H -0.023476 0.002383 -0.000006 -0.001571 0.000233 0.477632 13 H -0.000059 -0.002382 -0.000006 -0.000004 -0.000001 -0.000028 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001750 15 H -0.000005 -0.000006 0.002383 0.001750 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000005 13 14 15 16 1 C 0.003255 0.000884 0.000342 0.000121 2 C -0.044280 -0.054190 -0.000071 0.000414 3 C 0.392476 0.395108 -0.016287 -0.009573 4 C -0.009486 -0.016278 0.395161 0.392440 5 C 0.000417 -0.000072 -0.054381 -0.044138 6 C 0.000120 0.000328 0.000905 0.003246 7 H -0.000059 -0.000029 -0.000005 -0.000001 8 H -0.002382 0.002374 -0.000006 -0.000007 9 H -0.000006 -0.000006 0.002383 -0.002364 10 H -0.000004 -0.000069 0.001750 -0.000029 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001750 -0.000069 -0.000005 13 H 0.468456 -0.023505 0.000233 -0.000083 14 H -0.023505 0.477327 -0.001571 0.000220 15 H 0.000233 -0.001571 0.477632 -0.023476 16 H -0.000083 0.000220 -0.023476 0.468190 Mulliken atomic charges: 1 1 C -0.427139 2 C -0.219327 3 C -0.427367 4 C -0.427139 5 C -0.219327 6 C -0.427367 7 H 0.215105 8 H 0.208632 9 H 0.208632 10 H 0.217732 11 H 0.214876 12 H 0.217488 13 H 0.214876 14 H 0.217732 15 H 0.217488 16 H 0.215105 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005454 2 C -0.010695 3 C 0.005241 4 C 0.005454 5 C -0.010695 6 C 0.005241 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 587.6177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1590 Tot= 0.1590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7135 YY= -44.8405 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1856 YY= -5.9414 ZZ= 2.7559 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4080 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4217 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2107 XYZ= -0.0110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7369 YYYY= -434.9982 ZZZZ= -89.1677 XXXY= 0.1333 XXXZ= 0.0000 YYYX= 0.0560 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4254 XXZZ= -68.2382 YYZZ= -76.0035 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0392 N-N= 2.288563331696D+02 E-N=-9.960577514145D+02 KE= 2.312140224379D+02 Symmetry A KE= 1.141370977978D+02 Symmetry B KE= 1.170769246400D+02 Final structure in terms of initial Z-matrix: 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=1.38141173 B2=1.38160556 B3=3.22260341 B4=2.80287584 B5=1.38160556 B6=1.07392256 B7=1.07639384 B8=1.07639384 B9=1.0742504 B10=1.0739548 B11=1.07428673 B12=1.0739548 B13=1.0742504 B14=1.07428673 B15=1.07392256 A1=121.66462551 A2=60.10682612 A3=74.71342415 A4=47.9364282 A5=119.67896284 A6=117.43039738 A7=117.42683713 A8=118.87464623 A9=119.59864456 A10=118.81157547 A11=119.59864456 A12=118.87464623 A13=118.81157547 A14=119.67896284 D1=42.26247797 D2=64.74534765 D3=179.55938726 D4=176.14992618 D5=-93.44774425 D6=93.86025196 D7=99.19114366 D8=-111.32050317 D9=-34.29867084 D10=-175.8712181 D11=34.64042872 D12=-34.29867084 D13=176.14992618 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|12-Dec-2010|0||# opt=(calcfc,q st2) freq hf/3-21g geom=connectivity||Modified Boat TS Opt+Freq||0,1|C ,-0.0819471412,-0.5749094128,0.2199754526|C,0.0942547802,0.3419503713, 1.2381205256|C,1.1843213711,0.2847033718,2.0850629851|C,0.9113254018,- 1.5670883032,3.120693203|C,-0.2657979532,-2.0588097151,2.5907035516|C, -0.366878629,-2.4216315123,1.2614266949|H,-0.9716881664,-0.538482461,- 0.380310854|H,-0.7767507543,0.8700727565,1.5860570301|H,-1.1786800765, -1.8292311762,3.1127798196|H,0.4869419503,-2.8569611554,0.7761510598|H ,-1.3152147791,-2.737052793,0.8683021799|H,0.7842680381,-0.9610417407, -0.2846680607|H,1.2546386013,0.9730605513,2.9064026242|H,2.1290298781, -0.0438868119,1.6931851346|H,1.8449705378,-1.9454412378,2.7475339823|H ,0.9374068615,-1.236678449,4.14219149||Version=IA32W-G03RevE.01|State= 1-A|HF=-231.6027993|RMSD=5.923e-009|RMSF=7.080e-005|Thermal=0.|Dipole= 0.0525218,-0.0223085,-0.0256152|PG=C02 [X(C6H10)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 6 minutes 27.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 14:01:28 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1,46=1/3; 99//99; ------------------------- Modified Boat TS Opt+Freq ------------------------- Redundant internal coordinates taken from checkpoint file: boat_modified.chk Charge = 0 Multiplicity = 1 C,0,-0.0819471412,-0.5749094128,0.2199754526 C,0,0.0942547802,0.3419503713,1.2381205256 C,0,1.1843213711,0.2847033718,2.0850629851 C,0,0.9113254018,-1.5670883032,3.120693203 C,0,-0.2657979532,-2.0588097151,2.5907035516 C,0,-0.366878629,-2.4216315123,1.2614266949 H,0,-0.9716881664,-0.538482461,-0.380310854 H,0,-0.7767507543,0.8700727565,1.5860570301 H,0,-1.1786800765,-1.8292311762,3.1127798196 H,0,0.4869419503,-2.8569611554,0.7761510598 H,0,-1.3152147791,-2.737052793,0.8683021799 H,0,0.7842680381,-0.9610417407,-0.2846680607 H,0,1.2546386013,0.9730605513,2.9064026242 H,0,2.1290298781,-0.0438868119,1.6931851346 H,0,1.8449705378,-1.9454412378,2.7475339823 H,0,0.9374068615,-1.236678449,4.14219149 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3816 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1392 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.074 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1392 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.679 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8116 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6863 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6646 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4304 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4268 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.4121 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.5986 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8746 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.125 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3779 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6744 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3641 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.4785 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0145 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8116 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.679 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6863 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6646 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4304 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4268 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8746 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.5986 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6744 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3641 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.0145 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.4785 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.4121 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3779 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.125 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.1499 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.7397 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.2987 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 167.2911 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.5507 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -175.8712 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.6404 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8603 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4603 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9486 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.4369 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 119.6718 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.8192 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 123.9228 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.9686 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) -0.4596 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.59 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) -0.4814 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.0276 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.9625 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.4477 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.2987 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 167.2911 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.1499 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.7397 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.6404 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -175.8712 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9486 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4603 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.9625 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.4477 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) -0.4369 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.59 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 123.9228 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.8192 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.0276 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) -0.4596 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 119.6718 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) -0.4814 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.9686 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.5507 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8603 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081947 -0.574909 0.219975 2 6 0 0.094255 0.341950 1.238121 3 6 0 1.184321 0.284703 2.085063 4 6 0 0.911325 -1.567088 3.120693 5 6 0 -0.265798 -2.058810 2.590704 6 6 0 -0.366879 -2.421632 1.261427 7 1 0 -0.971688 -0.538482 -0.380311 8 1 0 -0.776751 0.870073 1.586057 9 1 0 -1.178680 -1.829231 3.112780 10 1 0 0.486942 -2.856961 0.776151 11 1 0 -1.315215 -2.737053 0.868302 12 1 0 0.784268 -0.961042 -0.284668 13 1 0 1.254639 0.973061 2.906403 14 1 0 2.129030 -0.043887 1.693185 15 1 0 1.844971 -1.945441 2.747534 16 1 0 0.937407 -1.236678 4.142191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381412 0.000000 3 C 2.412659 1.381606 0.000000 4 C 3.222603 2.802876 2.139203 0.000000 5 C 2.802876 2.778987 2.801887 1.381412 0.000000 6 C 2.139203 2.801887 3.226274 2.412659 1.381606 7 H 1.073923 2.128548 3.376993 4.106190 3.411246 8 H 2.106396 1.076394 2.106530 3.338332 3.138270 9 H 3.338332 3.138270 3.332971 2.106396 1.076394 10 H 2.416759 3.255865 3.474139 2.709382 2.120440 11 H 2.572186 3.406410 4.105995 3.376324 2.127899 12 H 1.074287 2.119621 2.706945 3.461202 3.251999 13 H 3.376324 2.127899 1.073955 2.572186 3.406410 14 H 2.709382 2.120440 1.074250 2.416759 3.255865 15 H 3.461202 3.251999 2.418444 1.074287 2.119621 16 H 4.106190 3.411246 2.570476 1.073923 2.128548 6 7 8 9 10 6 C 0.000000 7 H 2.570476 0.000000 8 H 3.332971 2.426650 0.000000 9 H 2.106530 3.729686 3.127087 0.000000 10 H 1.074250 2.973273 4.017916 3.048009 0.000000 11 H 1.073955 2.551618 3.717051 2.424966 1.808491 12 H 2.418444 1.808614 3.047847 4.018653 2.192772 13 H 4.105995 4.247797 2.424966 3.717051 4.449314 14 H 3.474139 3.762773 3.048009 4.017916 3.383902 15 H 2.706945 4.438075 4.018653 3.047847 2.561535 16 H 3.376993 4.958341 3.729686 2.426650 3.762773 11 12 13 14 15 11 H 0.000000 12 H 2.981842 0.000000 13 H 4.952064 3.760975 0.000000 14 H 4.449314 2.561535 1.808491 0.000000 15 H 3.760975 3.359819 2.981842 2.192772 0.000000 16 H 4.247797 4.438075 2.551618 2.973273 1.808614 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 1.206323 1.068212 0.181979 2 6 0 0.002223 1.389492 -0.414025 3 6 0 -1.206323 1.070979 0.174872 4 6 0 -1.206323 -1.068212 0.181979 5 6 0 -0.002223 -1.389492 -0.414025 6 6 0 1.206323 -1.070979 0.174872 7 1 0 2.126123 1.275103 -0.332291 8 1 0 0.005558 1.563533 -1.476250 9 1 0 -0.005558 -1.563533 -1.476250 10 1 0 1.285256 -1.100370 1.245815 11 1 0 2.121645 -1.276463 -0.347949 12 1 0 1.276254 1.092370 1.253715 13 1 0 -2.121645 1.276463 -0.347949 14 1 0 -1.285256 1.100370 1.245815 15 1 0 -1.276254 -1.092370 1.253715 16 1 0 -2.126123 -1.275103 -0.332291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349460 3.7608752 2.3812455 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 228.8563331696 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 checkpoint file: boat_modified.chk 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) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (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) = -231.602799312 A.U. after 1 cycles Convg = 0.1016D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652246. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 22 vectors were produced by pass 6. 4 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.56D-15 Conv= 1.00D-12. Inverted reduced A of dimension 190 with in-core refinement. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (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) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16900 -11.16866 -11.16838 -11.15180 Alpha occ. eigenvalues -- -11.15089 -1.09247 -1.03909 -0.94474 -0.87851 Alpha occ. eigenvalues -- -0.77590 -0.72507 -0.66476 -0.62736 -0.61202 Alpha occ. eigenvalues -- -0.56345 -0.54067 -0.52274 -0.50441 -0.48544 Alpha occ. eigenvalues -- -0.47653 -0.31367 -0.29212 Alpha virt. eigenvalues -- 0.14548 0.17088 0.26436 0.28732 0.30576 Alpha virt. eigenvalues -- 0.31847 0.34077 0.35696 0.37614 0.38677 Alpha virt. eigenvalues -- 0.38924 0.42532 0.43033 0.48085 0.53545 Alpha virt. eigenvalues -- 0.59308 0.63302 0.84105 0.87173 0.96818 Alpha virt. eigenvalues -- 0.96904 0.98628 1.00484 1.01009 1.07037 Alpha virt. eigenvalues -- 1.08317 1.09474 1.13000 1.16185 1.18640 Alpha virt. eigenvalues -- 1.25709 1.25757 1.31737 1.32574 1.32653 Alpha virt. eigenvalues -- 1.36824 1.37282 1.37345 1.40829 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46625 1.47394 1.61239 1.78599 Alpha virt. eigenvalues -- 1.84788 1.86701 1.97400 2.11071 2.63552 Alpha virt. eigenvalues -- 2.69630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342369 0.439233 -0.105871 -0.020043 -0.033058 0.081142 2 C 0.439233 5.282045 0.439271 -0.033058 -0.086243 -0.033091 3 C -0.105871 0.439271 5.342688 0.081142 -0.033091 -0.020026 4 C -0.020043 -0.033058 0.081142 5.342369 0.439233 -0.105871 5 C -0.033058 -0.086243 -0.033091 0.439233 5.282045 0.439271 6 C 0.081142 -0.033091 -0.020026 -0.105871 0.439271 5.342688 7 H 0.392440 -0.044138 0.003246 0.000121 0.000414 -0.009573 8 H -0.043565 0.407758 -0.043540 0.000491 -0.000286 0.000470 9 H 0.000491 -0.000286 0.000470 -0.043565 0.407758 -0.043540 10 H -0.016278 -0.000072 0.000328 0.000884 -0.054190 0.395108 11 H -0.009486 0.000417 0.000120 0.003255 -0.044280 0.392476 12 H 0.395161 -0.054381 0.000905 0.000342 -0.000071 -0.016287 13 H 0.003255 -0.044280 0.392476 -0.009486 0.000417 0.000120 14 H 0.000884 -0.054190 0.395108 -0.016278 -0.000072 0.000328 15 H 0.000342 -0.000071 -0.016287 0.395161 -0.054381 0.000905 16 H 0.000121 0.000414 -0.009573 0.392440 -0.044138 0.003246 7 8 9 10 11 12 1 C 0.392440 -0.043565 0.000491 -0.016278 -0.009486 0.395161 2 C -0.044138 0.407758 -0.000286 -0.000072 0.000417 -0.054381 3 C 0.003246 -0.043540 0.000470 0.000328 0.000120 0.000905 4 C 0.000121 0.000491 -0.043565 0.000884 0.003255 0.000342 5 C 0.000414 -0.000286 0.407758 -0.054190 -0.044280 -0.000071 6 C -0.009573 0.000470 -0.043540 0.395108 0.392476 -0.016287 7 H 0.468190 -0.002364 -0.000007 0.000220 -0.000083 -0.023476 8 H -0.002364 0.470013 0.000043 -0.000006 -0.000006 0.002383 9 H -0.000007 0.000043 0.470013 0.002374 -0.002382 -0.000006 10 H 0.000220 -0.000006 0.002374 0.477327 -0.023505 -0.001571 11 H -0.000083 -0.000006 -0.002382 -0.023505 0.468456 0.000233 12 H -0.023476 0.002383 -0.000006 -0.001571 0.000233 0.477632 13 H -0.000059 -0.002382 -0.000006 -0.000004 -0.000001 -0.000028 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001750 15 H -0.000005 -0.000006 0.002383 0.001750 -0.000028 -0.000069 16 H -0.000001 -0.000007 -0.002364 -0.000029 -0.000059 -0.000005 13 14 15 16 1 C 0.003255 0.000884 0.000342 0.000121 2 C -0.044280 -0.054190 -0.000071 0.000414 3 C 0.392476 0.395108 -0.016287 -0.009573 4 C -0.009486 -0.016278 0.395161 0.392440 5 C 0.000417 -0.000072 -0.054381 -0.044138 6 C 0.000120 0.000328 0.000905 0.003246 7 H -0.000059 -0.000029 -0.000005 -0.000001 8 H -0.002382 0.002374 -0.000006 -0.000007 9 H -0.000006 -0.000006 0.002383 -0.002364 10 H -0.000004 -0.000069 0.001750 -0.000029 11 H -0.000001 -0.000004 -0.000028 -0.000059 12 H -0.000028 0.001750 -0.000069 -0.000005 13 H 0.468456 -0.023505 0.000233 -0.000083 14 H -0.023505 0.477327 -0.001571 0.000220 15 H 0.000233 -0.001571 0.477632 -0.023476 16 H -0.000083 0.000220 -0.023476 0.468190 Mulliken atomic charges: 1 1 C -0.427139 2 C -0.219327 3 C -0.427367 4 C -0.427139 5 C -0.219327 6 C -0.427367 7 H 0.215105 8 H 0.208632 9 H 0.208632 10 H 0.217732 11 H 0.214876 12 H 0.217488 13 H 0.214876 14 H 0.217732 15 H 0.217488 16 H 0.215105 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005454 2 C -0.010695 3 C 0.005241 4 C 0.005454 5 C -0.010695 6 C 0.005241 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.065110 2 C -0.169339 3 C 0.063928 4 C 0.065110 5 C -0.169339 6 C 0.063928 7 H 0.005202 8 H 0.022923 9 H 0.022923 10 H 0.003852 11 H 0.004779 12 H 0.003544 13 H 0.004779 14 H 0.003852 15 H 0.003544 16 H 0.005202 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073856 2 C -0.146416 3 C 0.072560 4 C 0.073856 5 C -0.146416 6 C 0.072560 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.6177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1590 Tot= 0.1590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7135 YY= -44.8405 ZZ= -36.1432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1856 YY= -5.9414 ZZ= 2.7559 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4080 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4217 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2107 XYZ= -0.0110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7369 YYYY= -434.9982 ZZZZ= -89.1677 XXXY= 0.1333 XXXZ= 0.0000 YYYX= 0.0560 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4254 XXZZ= -68.2382 YYZZ= -76.0035 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0392 N-N= 2.288563331696D+02 E-N=-9.960577516120D+02 KE= 2.312140225014D+02 Symmetry A KE= 1.141370978234D+02 Symmetry B KE= 1.170769246780D+02 Exact polarizability: 74.215 -0.037 63.703 0.000 0.000 50.353 Approx polarizability: 74.131 -0.036 59.555 0.000 0.000 47.622 Full mass-weighted force constant matrix: Low frequencies --- -839.9772 -3.1850 -3.1653 -0.0033 -0.0010 0.0009 Low frequencies --- 2.5280 155.4031 382.3958 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1616035 6.2738008 0.3281968 Diagonal vibrational hyperpolarizability: 0.0000109 0.0000054 -0.4138228 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B A A Frequencies -- -839.9772 155.4030 382.3958 Red. masses -- 8.4725 2.2245 5.3968 Frc consts -- 3.5221 0.0317 0.4650 IR Inten -- 1.6777 0.0000 0.0640 Raman Activ -- 27.0227 0.1910 41.6790 Depolar (P) -- 0.7500 0.7500 0.1860 Depolar (U) -- 0.8571 0.8571 0.3137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.28 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.28 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.29 0.00 7 1 0.01 0.01 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 12 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.08 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.01 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A B A Frequencies -- 395.4137 441.9404 459.4175 Red. masses -- 4.5463 2.1426 2.1546 Frc consts -- 0.4188 0.2466 0.2679 IR Inten -- 0.0001 12.3398 0.0024 Raman Activ -- 21.0312 18.1487 1.7615 Depolar (P) -- 0.7500 0.7500 0.1232 Depolar (U) -- 0.8571 0.8571 0.2194 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 -0.20 -0.04 0.00 -0.08 -0.09 -0.04 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 0.20 -0.04 0.00 -0.08 0.09 0.04 0.07 -0.05 7 1 0.16 0.23 0.03 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 -0.01 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.01 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.16 0.21 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.21 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.14 14 1 0.16 -0.21 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.21 0.18 -0.06 16 1 -0.16 -0.23 0.03 0.00 -0.04 0.09 0.02 -0.03 -0.14 7 8 9 B A A Frequencies -- 459.8598 494.2594 858.8017 Red. masses -- 1.7177 1.8141 1.4370 Frc consts -- 0.2140 0.2611 0.6244 IR Inten -- 2.7321 0.0385 0.1136 Raman Activ -- 0.6472 8.1636 5.1389 Depolar (P) -- 0.7500 0.2019 0.7290 Depolar (U) -- 0.8571 0.3359 0.8433 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.08 0.05 -0.02 -0.04 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.01 -0.03 -0.09 0.05 -0.02 0.03 0.00 0.02 4 6 0.09 0.01 0.03 -0.08 -0.05 -0.02 0.04 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.01 0.03 0.09 -0.05 -0.02 -0.03 0.00 0.02 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.31 0.04 0.00 0.23 -0.07 10 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 12 1 0.36 0.09 -0.05 0.32 0.12 -0.03 0.08 0.21 0.01 13 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 14 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.03 -0.08 -0.21 0.01 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B B B Frequencies -- 865.7267 872.3096 886.0145 Red. masses -- 1.2616 1.4553 1.0887 Frc consts -- 0.5571 0.6524 0.5035 IR Inten -- 16.6381 71.8187 7.2254 Raman Activ -- 1.1832 6.2208 0.6095 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.02 -0.02 0.02 -0.02 0.01 0.04 2 6 0.06 0.01 0.00 -0.01 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.04 0.03 -0.03 0.02 -0.02 -0.01 -0.03 4 6 -0.03 -0.04 0.03 -0.02 -0.02 -0.02 -0.02 0.01 -0.04 5 6 0.06 0.01 0.00 -0.01 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.04 0.03 -0.03 -0.02 -0.02 -0.01 0.03 7 1 0.06 -0.33 0.04 0.01 -0.34 -0.04 -0.07 -0.37 -0.20 8 1 0.06 -0.04 -0.01 -0.01 -0.38 -0.09 0.09 0.00 0.00 9 1 0.06 -0.04 0.01 -0.01 -0.38 0.09 0.09 0.00 0.00 10 1 -0.12 0.38 -0.03 -0.01 0.08 -0.01 0.18 -0.19 0.01 11 1 0.06 0.25 0.05 -0.02 -0.42 0.04 -0.07 0.36 -0.20 12 1 -0.12 -0.35 -0.03 0.03 0.16 0.02 0.18 0.19 0.02 13 1 0.06 0.25 -0.05 -0.02 -0.42 -0.04 -0.07 0.36 0.20 14 1 -0.12 0.38 0.03 -0.01 0.08 0.01 0.18 -0.19 -0.01 15 1 -0.12 -0.35 0.03 0.03 0.16 -0.02 0.18 0.19 -0.02 16 1 0.06 -0.33 -0.04 0.01 -0.34 0.04 -0.07 -0.37 0.20 13 14 15 A A A Frequencies -- 981.4145 1085.3976 1105.6840 Red. masses -- 1.2300 1.0420 1.8305 Frc consts -- 0.6980 0.7233 1.3185 IR Inten -- 0.0000 0.0000 2.7014 Raman Activ -- 0.7938 3.8496 7.2729 Depolar (P) -- 0.7491 0.7500 0.0434 Depolar (U) -- 0.8565 0.8571 0.0832 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 7 1 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 10 1 0.20 -0.27 0.04 -0.26 -0.25 -0.01 0.07 0.09 -0.01 11 1 -0.11 0.27 -0.19 0.15 0.25 0.14 -0.20 0.18 -0.23 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.25 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B B A Frequencies -- 1119.4055 1131.1033 1160.9401 Red. masses -- 1.0765 1.9141 1.2587 Frc consts -- 0.7948 1.4428 0.9995 IR Inten -- 0.2162 26.3650 0.1539 Raman Activ -- 0.0002 0.1143 19.1333 Depolar (P) -- 0.7500 0.7500 0.3233 Depolar (U) -- 0.8571 0.8571 0.4886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.14 0.01 -0.01 -0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.03 0.02 3 6 -0.02 0.01 -0.03 -0.14 0.01 -0.01 0.06 -0.03 0.00 4 6 -0.02 -0.01 -0.03 0.14 0.01 0.01 0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.02 6 6 -0.02 0.01 0.03 -0.14 0.01 0.01 -0.06 0.03 0.00 7 1 -0.17 0.19 -0.16 0.31 -0.05 0.26 -0.20 0.36 -0.10 8 1 0.26 0.00 0.00 0.01 -0.18 -0.07 0.00 -0.13 0.00 9 1 0.26 0.00 0.00 0.01 -0.18 0.07 0.00 0.13 0.00 10 1 0.25 0.25 0.01 0.09 -0.17 -0.01 0.03 -0.24 -0.01 11 1 -0.16 -0.19 -0.15 -0.32 -0.05 -0.27 -0.20 -0.36 -0.10 12 1 0.25 -0.25 0.01 -0.08 -0.18 0.01 0.03 0.24 -0.01 13 1 -0.16 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.36 -0.10 14 1 0.25 0.25 -0.01 0.09 -0.17 0.01 -0.03 0.24 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.18 -0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.16 0.31 -0.05 -0.26 0.20 -0.36 -0.10 19 20 21 B A A Frequencies -- 1162.7983 1188.4637 1198.5185 Red. masses -- 1.2201 1.2182 1.2364 Frc consts -- 0.9720 1.0138 1.0464 IR Inten -- 31.5783 0.0006 0.0001 Raman Activ -- 2.9739 5.3818 6.9510 Depolar (P) -- 0.7500 0.1485 0.7500 Depolar (U) -- 0.8571 0.2586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.06 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.02 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.02 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.38 0.02 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.05 0.03 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.05 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.02 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.06 0.03 0.02 0.05 -0.33 0.04 22 23 24 B B B Frequencies -- 1218.7597 1396.5846 1403.1112 Red. masses -- 1.2706 1.4508 2.0904 Frc consts -- 1.1120 1.6672 2.4248 IR Inten -- 20.3787 3.5556 2.1216 Raman Activ -- 3.2425 7.0467 2.6426 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 -0.03 0.03 -0.10 2 6 0.00 -0.02 0.00 0.10 0.00 -0.01 0.01 -0.04 0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.06 0.02 0.03 -0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 -0.03 0.03 0.10 5 6 0.00 -0.02 0.00 0.10 0.00 0.01 0.01 -0.04 -0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.06 0.02 0.03 0.09 7 1 -0.05 -0.13 -0.10 -0.09 0.12 -0.06 0.07 -0.15 0.03 8 1 0.00 -0.14 -0.02 0.50 0.00 -0.01 0.03 -0.04 0.18 9 1 0.00 -0.14 0.02 0.50 0.00 0.01 0.03 -0.04 -0.18 10 1 -0.06 -0.45 0.01 -0.21 -0.23 -0.05 0.40 0.05 0.06 11 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 -0.08 -0.16 -0.04 12 1 0.06 -0.45 -0.01 -0.18 0.22 -0.05 -0.43 0.08 -0.07 13 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 -0.08 -0.16 0.04 14 1 -0.06 -0.45 -0.01 -0.21 -0.23 0.05 0.40 0.05 -0.06 15 1 0.06 -0.45 0.01 -0.18 0.22 0.05 -0.43 0.08 0.07 16 1 -0.05 -0.13 0.10 -0.09 0.12 0.06 0.07 -0.15 -0.03 25 26 27 A A B Frequencies -- 1417.6062 1423.6229 1582.9867 Red. masses -- 1.8742 1.3484 1.3349 Frc consts -- 2.2191 1.6101 1.9708 IR Inten -- 0.1062 0.0005 10.3734 Raman Activ -- 9.9491 8.8115 0.0177 Depolar (P) -- 0.0506 0.7471 0.7500 Depolar (U) -- 0.0963 0.8553 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.01 0.11 0.00 0.00 3 6 0.01 0.01 -0.09 -0.04 -0.02 0.05 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.01 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.09 0.04 0.02 0.05 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.02 -0.06 -0.19 0.08 -0.24 8 1 -0.04 -0.02 0.16 0.62 0.00 0.01 -0.49 0.00 0.00 9 1 0.04 0.02 0.16 -0.62 0.00 0.01 -0.49 0.00 0.00 10 1 -0.40 -0.20 -0.06 0.18 0.02 0.05 -0.15 0.01 0.03 11 1 0.08 0.10 0.05 0.05 -0.01 0.07 -0.19 -0.08 -0.24 12 1 -0.38 0.20 -0.06 -0.21 0.03 -0.06 -0.15 -0.01 0.03 13 1 -0.08 -0.10 0.05 -0.05 0.01 0.07 -0.19 -0.08 0.24 14 1 0.40 0.20 -0.06 -0.18 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.38 -0.20 -0.06 0.21 -0.03 -0.06 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.02 -0.06 -0.19 0.08 0.24 28 29 30 A B B Frequencies -- 1599.7448 1671.4465 1687.0963 Red. masses -- 1.1984 1.2688 1.5063 Frc consts -- 1.8070 2.0885 2.5261 IR Inten -- 0.0004 0.5786 0.0531 Raman Activ -- 9.2762 3.5438 23.4431 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.06 -0.01 0.04 0.07 0.02 0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 7 1 -0.19 0.03 -0.31 -0.15 0.03 -0.33 -0.08 -0.06 -0.27 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 11 1 0.19 0.03 0.30 0.16 0.02 0.33 -0.08 0.06 -0.27 12 1 -0.26 -0.05 0.03 -0.32 -0.04 0.06 -0.34 -0.09 0.05 13 1 -0.19 -0.03 0.30 0.16 0.02 -0.33 -0.08 0.06 0.27 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 15 1 0.26 0.05 0.03 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 16 1 0.19 -0.03 -0.31 -0.15 0.03 0.33 -0.08 -0.06 0.27 31 32 33 A A B Frequencies -- 1687.1603 1747.4325 3301.8558 Red. masses -- 1.2399 2.8510 1.0712 Frc consts -- 2.0794 5.1292 6.8805 IR Inten -- 8.4635 0.0001 0.4415 Raman Activ -- 10.5269 21.9071 20.5525 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.12 -0.02 0.04 0.02 0.00 0.01 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 0.04 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 -0.02 0.00 0.01 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.04 0.02 0.00 -0.01 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 -0.01 -0.04 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.02 0.00 -0.01 7 1 0.15 -0.01 0.33 0.00 -0.01 -0.20 -0.22 -0.05 0.13 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.09 -0.54 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.09 0.54 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.01 0.00 0.19 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.22 -0.05 -0.13 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.07 -0.01 0.00 -0.19 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.22 -0.05 0.13 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.19 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.07 -0.01 0.00 0.19 16 1 -0.15 0.01 0.33 0.00 0.01 -0.20 -0.22 -0.05 -0.13 34 35 36 A A B Frequencies -- 3302.7170 3307.1492 3308.7657 Red. masses -- 1.0590 1.0816 1.0751 Frc consts -- 6.8058 6.9701 6.9351 IR Inten -- 0.0001 27.5173 31.0239 Raman Activ -- 26.9966 77.8999 1.9929 Depolar (P) -- 0.7499 0.6991 0.7500 Depolar (U) -- 0.8570 0.8229 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.26 -0.05 0.15 0.15 0.03 -0.09 -0.17 -0.03 0.10 8 1 0.00 0.00 0.01 0.00 -0.11 0.64 0.00 -0.07 0.41 9 1 0.00 0.00 0.01 0.00 0.11 0.64 0.00 -0.07 -0.41 10 1 0.02 0.00 0.39 0.00 0.00 0.05 0.02 0.00 0.35 11 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.17 -0.03 -0.10 12 1 -0.02 0.00 -0.39 0.00 0.00 0.07 -0.02 0.00 -0.36 13 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.17 -0.03 0.10 14 1 -0.02 0.00 0.39 0.00 0.00 0.05 0.02 0.00 -0.35 15 1 0.02 0.00 -0.39 0.00 0.00 0.07 -0.02 0.00 0.36 16 1 0.26 0.05 0.15 -0.15 -0.03 -0.09 -0.17 -0.03 -0.10 37 38 39 B A A Frequencies -- 3317.3600 3324.4677 3379.6602 Red. masses -- 1.0557 1.0643 1.1150 Frc consts -- 6.8451 6.9305 7.5038 IR Inten -- 30.8798 1.1618 0.0015 Raman Activ -- 0.2585 361.4606 23.5432 Depolar (P) -- 0.7500 0.0787 0.7497 Depolar (U) -- 0.8571 0.1458 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 -0.01 0.00 0.04 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.00 0.36 0.03 -0.01 0.31 11 1 -0.29 0.06 0.17 0.26 -0.05 -0.16 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.36 0.02 0.00 0.36 -0.02 0.00 -0.30 13 1 -0.29 0.06 -0.17 -0.26 0.05 -0.16 0.34 -0.07 0.19 14 1 -0.02 0.00 0.37 -0.02 0.00 0.36 -0.03 0.01 0.31 15 1 -0.02 0.00 0.36 -0.02 0.00 0.36 0.02 0.00 -0.30 16 1 -0.29 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B B A Frequencies -- 3383.7586 3396.6868 3403.5105 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5204 7.5724 7.6023 IR Inten -- 1.5750 12.5866 40.0920 Raman Activ -- 35.9742 91.9806 98.0134 Depolar (P) -- 0.7500 0.7500 0.6025 Depolar (U) -- 0.8571 0.8571 0.7520 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 7 1 -0.33 -0.07 0.18 -0.32 -0.07 0.17 0.30 0.06 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.06 -0.17 12 1 0.03 0.00 0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.17 14 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.32 -0.07 -0.17 -0.30 -0.06 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 397.96311 479.87267 757.89800 X -0.00102 1.00000 0.00000 Y 1.00000 0.00102 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21764 0.18049 0.11428 Rotational constants (GHZ): 4.53495 3.76088 2.38125 1 imaginary frequencies ignored. Zero-point vibrational energy 398755.7 (Joules/Mol) 95.30490 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.59 550.18 568.91 635.85 661.00 (Kelvin) 661.63 711.13 1235.62 1245.59 1255.06 1274.78 1412.03 1561.64 1590.83 1610.57 1627.40 1670.33 1673.01 1709.93 1724.40 1753.52 2009.37 2018.76 2039.62 2048.27 2277.56 2301.67 2404.84 2427.35 2427.44 2514.16 4750.63 4751.87 4758.24 4760.57 4772.94 4783.16 4862.57 4868.47 4887.07 4896.89 Zero-point correction= 0.151878 (Hartree/Particle) Thermal correction to Energy= 0.157506 Thermal correction to Enthalpy= 0.158450 Thermal correction to Gibbs Free Energy= 0.123689 Sum of electronic and zero-point Energies= -231.450921 Sum of electronic and thermal Energies= -231.445294 Sum of electronic and thermal Enthalpies= -231.444350 Sum of electronic and thermal Free Energies= -231.479110 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.556 73.160 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.096 Vibrational 97.059 15.594 8.935 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.127991D-56 -56.892821 -131.000561 Total V=0 0.924866D+13 12.966079 29.855499 Vib (Bot) 0.643096D-69 -69.191724 -159.319833 Vib (Bot) 1 0.130273D+01 0.114853 0.264459 Vib (Bot) 2 0.472030D+00 -0.326031 -0.750713 Vib (Bot) 3 0.452267D+00 -0.344605 -0.793482 Vib (Bot) 4 0.390559D+00 -0.408313 -0.940176 Vib (Bot) 5 0.370404D+00 -0.431325 -0.993162 Vib (Bot) 6 0.369912D+00 -0.431901 -0.994489 Vib (Bot) 7 0.334214D+00 -0.475975 -1.095973 Vib (V=0) 0.464703D+01 0.667175 1.536228 Vib (V=0) 1 0.189538D+01 0.277697 0.639421 Vib (V=0) 2 0.118761D+01 0.074675 0.171946 Vib (V=0) 3 0.117420D+01 0.069742 0.160587 Vib (V=0) 4 0.113446D+01 0.054788 0.126155 Vib (V=0) 5 0.112225D+01 0.050091 0.115338 Vib (V=0) 6 0.112196D+01 0.049978 0.115078 Vib (V=0) 7 0.110141D+01 0.041951 0.096595 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.680936D+05 4.833106 11.128638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019853 0.000064585 -0.000050487 2 6 -0.000041473 -0.000189564 0.000170459 3 6 0.000017956 0.000058247 -0.000054666 4 6 0.000004182 -0.000074794 0.000038765 5 6 -0.000020701 0.000215972 -0.000140136 6 6 0.000010074 -0.000070152 0.000040996 7 1 -0.000032013 -0.000000147 0.000046492 8 1 0.000045609 0.000134878 -0.000107106 9 1 0.000011583 -0.000159170 0.000079213 10 1 0.000015863 0.000005091 0.000027925 11 1 0.000011815 0.000003744 -0.000031824 12 1 -0.000023269 0.000007811 -0.000045101 13 1 0.000024491 -0.000019164 0.000014117 14 1 -0.000015748 -0.000005140 -0.000027981 15 1 0.000016795 -0.000005061 0.000048258 16 1 -0.000045017 0.000032866 -0.000008924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215972 RMS 0.000070805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072804 RMS 0.000024254 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07802 0.00295 0.00917 0.01566 0.01656 Eigenvalues --- 0.01704 0.03080 0.03119 0.03764 0.03994 Eigenvalues --- 0.04924 0.05001 0.05489 0.05886 0.06445 Eigenvalues --- 0.06459 0.06623 0.06646 0.06918 0.07542 Eigenvalues --- 0.08530 0.08742 0.10162 0.13074 0.13185 Eigenvalues --- 0.14231 0.16313 0.22118 0.38560 0.38606 Eigenvalues --- 0.38960 0.39084 0.39271 0.39606 0.39765 Eigenvalues --- 0.39801 0.39880 0.40181 0.40262 0.48004 Eigenvalues --- 0.48489 0.577641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.14999 0.00165 0.00364 -0.15006 0.00002 R6 R7 R8 R9 R10 1 0.55521 -0.00160 -0.00368 -0.14999 -0.00364 R11 R12 R13 R14 R15 1 -0.00165 0.15006 -0.00002 0.00368 0.00160 R16 A1 A2 A3 A4 1 -0.55521 -0.04049 -0.04796 -0.01235 0.00030 A5 A6 A7 A8 A9 1 -0.01839 0.01810 -0.09550 0.04016 0.04845 A10 A11 A12 A13 A14 1 -0.00073 -0.10201 0.01245 -0.09575 -0.10104 A15 A16 A17 A18 A19 1 -0.00141 0.04796 0.04049 0.01235 -0.00030 A20 A21 A22 A23 A24 1 0.01839 -0.01810 -0.04845 -0.04016 -0.01245 A25 A26 A27 A28 A29 1 0.09575 0.00141 0.10104 0.09550 0.10201 A30 D1 D2 D3 D4 1 0.00073 0.09810 0.09437 -0.11301 -0.11674 D5 D6 D7 D8 D9 1 0.04830 0.09715 -0.11400 0.04453 0.09338 D10 D11 D12 D13 D14 1 -0.11777 0.00040 0.00504 -0.00549 0.00609 D15 D16 D17 D18 D19 1 0.01073 0.00020 -0.00461 0.00003 -0.01050 D20 D21 D22 D23 D24 1 -0.04826 -0.04453 0.11301 0.11674 -0.09810 D25 D26 D27 D28 D29 1 -0.09437 0.11400 -0.09715 0.11777 -0.09338 D30 D31 D32 D33 D34 1 0.04826 0.04453 -0.00040 0.00461 -0.00609 D35 D36 D37 D38 D39 1 0.00549 0.01050 -0.00020 -0.00504 -0.00003 D40 D41 D42 1 -0.01073 -0.04830 -0.04453 Angle between quadratic step and forces= 44.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488295 RMS(Int)= 0.00000933 Iteration 2 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61049 0.00000 0.00000 0.00006 0.00006 2.61055 R2 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R3 2.03011 0.00000 0.00000 -0.00007 -0.00007 2.03003 R4 2.61086 -0.00001 0.00000 -0.00031 -0.00030 2.61055 R5 2.03409 -0.00001 0.00000 -0.00004 -0.00004 2.03404 R6 4.04251 0.00004 0.00000 0.00148 0.00148 4.04399 R7 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02944 R8 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 2.61049 0.00000 0.00000 0.00006 0.00006 2.61055 R10 2.03011 0.00000 0.00000 -0.00007 -0.00007 2.03003 R11 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R12 2.61086 -0.00001 0.00000 -0.00031 -0.00030 2.61055 R13 2.03409 -0.00001 0.00000 -0.00004 -0.00004 2.03404 R14 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R15 2.02948 0.00000 0.00000 -0.00004 -0.00004 2.02944 R16 4.04251 0.00004 0.00000 0.00148 0.00148 4.04399 A1 2.08879 0.00000 0.00000 -0.00069 -0.00069 2.08810 A2 2.07365 0.00000 0.00000 0.00073 0.00073 2.07439 A3 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A4 2.12345 0.00001 0.00000 0.00035 0.00034 2.12379 A5 2.04955 0.00000 0.00000 0.00035 0.00035 2.04989 A6 2.04948 0.00001 0.00000 0.00041 0.00041 2.04990 A7 1.80488 0.00000 0.00000 -0.00046 -0.00047 1.80441 A8 2.08739 0.00000 0.00000 0.00071 0.00071 2.08810 A9 2.07475 0.00000 0.00000 -0.00037 -0.00037 2.07439 A10 1.76496 0.00000 0.00000 -0.00091 -0.00090 1.76406 A11 1.59485 -0.00001 0.00000 0.00028 0.00028 1.59513 A12 2.00145 0.00000 0.00000 0.00021 0.00021 2.00165 A13 1.80404 0.00000 0.00000 0.00038 0.00037 1.80441 A14 1.59660 -0.00001 0.00000 -0.00147 -0.00147 1.59513 A15 1.76304 0.00001 0.00000 0.00101 0.00102 1.76405 A16 2.07365 0.00000 0.00000 0.00073 0.00073 2.07439 A17 2.08879 0.00000 0.00000 -0.00069 -0.00069 2.08810 A18 2.00165 0.00000 0.00000 0.00000 0.00000 2.00165 A19 2.12345 0.00001 0.00000 0.00035 0.00034 2.12379 A20 2.04955 0.00000 0.00000 0.00035 0.00035 2.04989 A21 2.04948 0.00001 0.00000 0.00041 0.00041 2.04990 A22 2.07475 0.00000 0.00000 -0.00037 -0.00037 2.07439 A23 2.08739 0.00000 0.00000 0.00071 0.00071 2.08810 A24 2.00145 0.00000 0.00000 0.00021 0.00021 2.00165 A25 1.80404 0.00000 0.00000 0.00038 0.00037 1.80441 A26 1.76304 0.00001 0.00000 0.00101 0.00102 1.76405 A27 1.59660 -0.00001 0.00000 -0.00147 -0.00147 1.59513 A28 1.80488 0.00000 0.00000 -0.00046 -0.00047 1.80441 A29 1.59485 -0.00001 0.00000 0.00028 0.00028 1.59513 A30 1.76496 0.00000 0.00000 -0.00091 -0.00090 1.76406 D1 3.07440 0.00000 0.00000 -0.00244 -0.00244 3.07196 D2 0.30962 -0.00006 0.00000 -0.00582 -0.00582 0.30380 D3 -0.59862 0.00000 0.00000 -0.00235 -0.00235 -0.60098 D4 2.91978 -0.00006 0.00000 -0.00573 -0.00573 2.91405 D5 -1.12662 -0.00001 0.00000 -0.00353 -0.00353 -1.13015 D6 -3.06953 -0.00001 0.00000 -0.00242 -0.00242 -3.07195 D7 0.60459 -0.00002 0.00000 -0.00360 -0.00360 0.60099 D8 1.63817 0.00005 0.00000 -0.00017 -0.00017 1.63800 D9 -0.30474 0.00005 0.00000 0.00095 0.00095 -0.30379 D10 -2.91380 0.00004 0.00000 -0.00023 -0.00024 -2.91404 D11 -0.00762 0.00002 0.00000 0.00760 0.00761 -0.00002 D12 2.08867 0.00002 0.00000 0.00800 0.00800 2.09667 D13 -2.17851 0.00002 0.00000 0.00779 0.00779 -2.17071 D14 2.16286 0.00003 0.00000 0.00782 0.00782 2.17068 D15 -2.02403 0.00002 0.00000 0.00822 0.00822 -2.01582 D16 -0.00802 0.00002 0.00000 0.00800 0.00800 -0.00002 D17 -2.10469 0.00002 0.00000 0.00798 0.00798 -2.09671 D18 -0.00840 0.00002 0.00000 0.00838 0.00838 -0.00002 D19 2.00761 0.00002 0.00000 0.00817 0.00817 2.01578 D20 1.13381 -0.00002 0.00000 -0.00363 -0.00364 1.13017 D21 -1.63097 -0.00007 0.00000 -0.00701 -0.00701 -1.63798 D22 -0.59862 0.00000 0.00000 -0.00235 -0.00235 -0.60098 D23 2.91978 -0.00006 0.00000 -0.00573 -0.00573 2.91405 D24 3.07440 0.00000 0.00000 -0.00244 -0.00244 3.07196 D25 0.30962 -0.00006 0.00000 -0.00582 -0.00582 0.30380 D26 0.60459 -0.00002 0.00000 -0.00360 -0.00360 0.60099 D27 -3.06953 -0.00001 0.00000 -0.00242 -0.00242 -3.07195 D28 -2.91380 0.00004 0.00000 -0.00023 -0.00024 -2.91404 D29 -0.30474 0.00005 0.00000 0.00095 0.00095 -0.30379 D30 1.13381 -0.00002 0.00000 -0.00363 -0.00364 1.13017 D31 -1.63097 -0.00007 0.00000 -0.00701 -0.00701 -1.63798 D32 -0.00762 0.00002 0.00000 0.00760 0.00761 -0.00002 D33 -2.10469 0.00002 0.00000 0.00798 0.00798 -2.09671 D34 2.16286 0.00003 0.00000 0.00782 0.00782 2.17068 D35 -2.17851 0.00002 0.00000 0.00779 0.00779 -2.17071 D36 2.00761 0.00002 0.00000 0.00817 0.00817 2.01578 D37 -0.00802 0.00002 0.00000 0.00800 0.00800 -0.00002 D38 2.08867 0.00002 0.00000 0.00800 0.00800 2.09667 D39 -0.00840 0.00002 0.00000 0.00838 0.00838 -0.00002 D40 -2.02403 0.00002 0.00000 0.00822 0.00822 -2.01582 D41 -1.12662 -0.00001 0.00000 -0.00353 -0.00353 -1.13015 D42 1.63817 0.00005 0.00000 -0.00017 -0.00017 1.63800 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 14:02:13 2010.