Entering Link 1 = C:\G03W\l1.exe PID= 2752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.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, 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-G03RevC.01 3-Apr-2004 28-Nov-2015 ****************************************** %chk=\\vmware-host\Shared Folders\Google Drive\Year 3\Labs\Computational\Computa tional Lab\Optimising Chair and Boat TS\Boat\boat_anti2_QST3.chk Default route: MaxDisk=2000MB ----------------------------------------------------------- # opt=(calcfc,qst3,noeigen) freq hf/3-21g geom=connectivity ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,27=203,38=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=11,27=262144000/1; 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=4,11=1,18=20,27=203/3(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=1,11=1,18=20,27=203/3(-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 2.95662 -0.21886 -0.14645 C 1.87032 0.45399 0.16919 C 0.54395 -0.16999 0.52746 C -0.54395 0.16999 -0.52746 C -1.87032 -0.45399 -0.16919 C -2.95662 0.21886 0.14645 H 3.87305 0.27502 -0.40802 H 1.89027 1.53075 0.16576 H -1.89027 -1.53075 -0.16576 H -2.97551 1.2933 0.15409 H -3.87305 -0.27502 0.40802 H 2.97551 -1.2933 -0.15409 H 0.21001 0.19708 1.49293 H 0.64908 -1.24704 0.6021 H -0.64908 1.24704 -0.6021 H -0.21001 -0.19708 -1.49293 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54395 0.16999 -0.52746 C -1.87032 -0.45399 -0.16919 C -2.95662 0.21886 0.14645 C 2.95662 -0.21886 -0.14645 C 1.87032 0.45399 0.16919 C 0.54395 -0.16999 0.52746 H -0.21001 -0.19708 -1.49293 H -1.89027 -1.53075 -0.16576 H 1.89027 1.53075 0.16576 H 0.64908 -1.24704 0.6021 H 0.21001 0.19708 1.49293 H -0.64908 1.24704 -0.6021 H -3.87305 -0.27502 0.40802 H -2.97551 1.2933 0.15409 H 2.97551 -1.2933 -0.15409 H 3.87305 0.27502 -0.40802 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.28287 3.58171 -1.28957 C 2.17905 4.09642 -0.00413 C 2.32321 3.3442 1.15408 C 0.17931 3.05157 1.35708 C -0.10458 3.66707 0.1452 C -0.06111 3.02747 -1.0865 H 2.16298 4.20601 -2.15302 H 1.97342 5.14694 0.10137 H -0.37601 4.70777 0.16164 H 0.20346 1.98946 -1.16392 H -0.28962 3.54857 -1.99529 H 2.48684 2.54046 -1.45578 H 2.23361 3.7902 2.12501 H 2.5292 2.29108 1.10995 H 0.45589 2.01478 1.40173 H 0.13128 3.59077 2.28262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 1.3162 1.509 calculate D2E/DX2 analyti! ! R2 R(1,7) 1.0722 1.0734 1.0855 calculate D2E/DX2 analyti! ! R3 R(1,12) 1.074 1.0746 1.0847 calculate D2E/DX2 analyti! ! R4 R(2,3) 1.3885 1.509 1.3162 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.0756 1.0769 1.0769 calculate D2E/DX2 analyti! ! R6 R(3,4) 2.1733 1.5531 5.9367 calculate D2E/DX2 analyti! ! R7 R(3,13) 1.0722 1.0855 1.0734 calculate D2E/DX2 analyti! ! R8 R(3,14) 1.074 1.0847 1.0746 calculate D2E/DX2 analyti! ! R9 R(4,5) 1.3885 1.509 1.3162 calculate D2E/DX2 analyti! ! R10 R(4,15) 1.074 1.0847 1.0746 calculate D2E/DX2 analyti! ! R11 R(4,16) 1.0722 1.0855 1.0734 calculate D2E/DX2 analyti! ! R12 R(5,6) 1.3885 1.3162 1.509 calculate D2E/DX2 analyti! ! R13 R(5,9) 1.0756 1.0769 1.0769 calculate D2E/DX2 analyti! ! R14 R(6,10) 1.074 1.0746 1.0847 calculate D2E/DX2 analyti! ! R15 R(6,11) 1.0722 1.0734 1.0855 calculate D2E/DX2 analyti! ! R16 R(1,6) 2.4172 5.9367 1.5531 calculate D2E/DX2 analyti! ! A1 A(2,1,7) 121.4197 121.8611 109.983 calculate D2E/DX2 analyti! ! A2 A(2,1,12) 121.1212 121.8248 109.9825 calculate D2E/DX2 analyti! ! A3 A(7,1,12) 117.4591 116.314 107.7197 calculate D2E/DX2 analyti! ! A4 A(1,2,3) 124.3054 124.8203 124.8203 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 117.8473 119.6737 115.4982 calculate D2E/DX2 analyti! ! A6 A(3,2,8) 117.8473 115.4982 119.6737 calculate D2E/DX2 analyti! ! A7 A(2,3,4) 92.7763 111.3417 29.3556 calculate D2E/DX2 analyti! ! A8 A(2,3,13) 121.4197 109.983 121.8611 calculate D2E/DX2 analyti! ! A9 A(2,3,14) 121.1212 109.9825 121.8248 calculate D2E/DX2 analyti! ! A10 A(4,3,13) 83.626 108.3378 145.9448 calculate D2E/DX2 analyti! ! A11 A(4,3,14) 93.4975 109.3893 95.2543 calculate D2E/DX2 analyti! ! A12 A(13,3,14) 117.4591 107.7197 116.314 calculate D2E/DX2 analyti! ! A13 A(3,4,5) 93.4672 111.3417 29.3556 calculate D2E/DX2 analyti! ! A14 A(3,4,15) 83.0977 109.3893 95.2543 calculate D2E/DX2 analyti! ! A15 A(3,4,16) 93.274 108.3378 145.9448 calculate D2E/DX2 analyti! ! A16 A(5,4,15) 121.1212 109.9825 121.8248 calculate D2E/DX2 analyti! ! A17 A(5,4,16) 121.4197 109.983 121.8611 calculate D2E/DX2 analyti! ! A18 A(15,4,16) 117.4591 107.7197 116.314 calculate D2E/DX2 analyti! ! A19 A(4,5,6) 124.3054 124.8203 124.8203 calculate D2E/DX2 analyti! ! A20 A(4,5,9) 117.8473 115.4982 119.6737 calculate D2E/DX2 analyti! ! A21 A(6,5,9) 117.8473 119.6737 115.4982 calculate D2E/DX2 analyti! ! A22 A(5,6,10) 121.1212 121.8248 109.9825 calculate D2E/DX2 analyti! ! A23 A(5,6,11) 121.4197 121.8611 109.983 calculate D2E/DX2 analyti! ! A24 A(10,6,11) 117.4591 116.314 107.7197 calculate D2E/DX2 analyti! ! A25 A(2,1,6) 86.2568 29.3556 111.3417 calculate D2E/DX2 analyti! ! A26 A(6,1,7) 95.3207 145.9448 108.3378 calculate D2E/DX2 analyti! ! A27 A(6,1,12) 88.5594 95.2543 109.3893 calculate D2E/DX2 analyti! ! A28 A(1,6,5) 89.9575 29.3556 111.3417 calculate D2E/DX2 analyti! ! A29 A(1,6,10) 88.6632 95.2543 109.3893 calculate D2E/DX2 analyti! ! A30 A(1,6,11) 91.3765 145.9448 108.3378 calculate D2E/DX2 analyti! ! D1 D(7,1,2,3) -180.0 179.0797 -125.216 calculate D2E/DX2 analyti! ! D2 D(7,1,2,8) 0.0 0.1462 55.8106 calculate D2E/DX2 analyti! ! D3 D(12,1,2,3) 0.0 -1.0755 -6.7373 calculate D2E/DX2 analyti! ! D4 D(12,1,2,8) 180.0 179.991 174.2893 calculate D2E/DX2 analyti! ! D5 D(1,2,3,4) -95.775 -114.6846 -26.8479 calculate D2E/DX2 analyti! ! D6 D(1,2,3,13) 180.0 125.216 -179.0797 calculate D2E/DX2 analyti! ! D7 D(1,2,3,14) 0.0 6.7373 1.0755 calculate D2E/DX2 analyti! ! D8 D(8,2,3,4) 84.225 64.2888 152.0856 calculate D2E/DX2 analyti! ! D9 D(8,2,3,13) 0.0 -55.8106 -0.1462 calculate D2E/DX2 analyti! ! D10 D(8,2,3,14) -180.0 -174.2893 -179.991 calculate D2E/DX2 analyti! ! D11 D(2,3,4,5) 5.5813 180.0 180.0 calculate D2E/DX2 analyti! ! D12 D(2,3,4,15) 126.5282 -58.2331 -23.5512 calculate D2E/DX2 analyti! ! D13 D(2,3,4,16) -116.1933 58.9333 135.0397 calculate D2E/DX2 analyti! ! D14 D(13,3,4,5) 126.8965 -58.9333 -135.0397 calculate D2E/DX2 analyti! ! D15 D(13,3,4,15) -112.1566 62.8336 21.409 calculate D2E/DX2 analyti! ! D16 D(13,3,4,16) 5.1219 180.0 180.0 calculate D2E/DX2 analyti! ! D17 D(14,3,4,5) -115.844 58.2331 23.5512 calculate D2E/DX2 analyti! ! D18 D(14,3,4,15) 5.1029 180.0 180.0 calculate D2E/DX2 analyti! ! D19 D(14,3,4,16) 122.3814 -62.8336 -21.409 calculate D2E/DX2 analyti! ! D20 D(3,4,5,6) 84.027 114.6846 26.8479 calculate D2E/DX2 analyti! ! D21 D(3,4,5,9) -95.973 -64.2888 -152.0856 calculate D2E/DX2 analyti! ! D22 D(15,4,5,6) 0.0 -6.7373 -1.0755 calculate D2E/DX2 analyti! ! D23 D(15,4,5,9) -180.0 174.2893 179.991 calculate D2E/DX2 analyti! ! D24 D(16,4,5,6) 180.0 -125.216 179.0797 calculate D2E/DX2 analyti! ! D25 D(16,4,5,9) 0.0 55.8106 0.1462 calculate D2E/DX2 analyti! ! D26 D(4,5,6,10) 0.0 1.0755 6.7373 calculate D2E/DX2 analyti! ! D27 D(4,5,6,11) -180.0 -179.0797 125.216 calculate D2E/DX2 analyti! ! D28 D(9,5,6,10) 180.0 -179.991 -174.2893 calculate D2E/DX2 analyti! ! D29 D(9,5,6,11) 0.0 -0.1462 -55.8106 calculate D2E/DX2 analyti! ! D30 D(6,1,2,3) 86.0474 26.8479 114.6846 calculate D2E/DX2 analyti! ! D31 D(6,1,2,8) -93.9526 -152.0856 -64.2888 calculate D2E/DX2 analyti! ! D32 D(2,1,6,5) 4.8388 180.0 180.0 calculate D2E/DX2 analyti! ! D33 D(2,1,6,10) -116.293 23.5512 58.2331 calculate D2E/DX2 analyti! ! D34 D(2,1,6,11) 126.2674 -135.0397 -58.9333 calculate D2E/DX2 analyti! ! D35 D(7,1,6,5) -116.3986 135.0397 58.9333 calculate D2E/DX2 analyti! ! D36 D(7,1,6,10) 122.4696 -21.409 -62.8336 calculate D2E/DX2 analyti! ! D37 D(7,1,6,11) 5.03 180.0 180.0 calculate D2E/DX2 analyti! ! D38 D(12,1,6,5) 126.1552 -23.5512 -58.2331 calculate D2E/DX2 analyti! ! D39 D(12,1,6,10) 5.0234 180.0 180.0 calculate D2E/DX2 analyti! ! D40 D(12,1,6,11) -112.4162 21.409 62.8336 calculate D2E/DX2 analyti! ! D41 D(4,5,6,1) -88.4128 -26.8479 -114.6846 calculate D2E/DX2 analyti! ! D42 D(9,5,6,1) 91.5872 152.0856 64.2888 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 2.282871 3.581711 -1.289573 2 6 0 2.179050 4.096422 -0.004131 3 6 0 2.323214 3.344200 1.154078 4 6 0 0.179312 3.051575 1.357081 5 6 0 -0.104576 3.667066 0.145204 6 6 0 -0.061111 3.027467 -1.086499 7 1 0 2.162980 4.206009 -2.153023 8 1 0 1.973424 5.146944 0.101370 9 1 0 -0.376011 4.707769 0.161643 10 1 0 0.203458 1.989465 -1.163923 11 1 0 -0.289624 3.548567 -1.995291 12 1 0 2.486837 2.540455 -1.455777 13 1 0 2.233608 3.790204 2.125015 14 1 0 2.529195 2.291079 1.109950 15 1 0 0.455892 2.014777 1.401731 16 1 0 0.131278 3.590772 2.282623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 C 2.455497 1.388549 0.000000 4 C 3.422102 2.635063 2.173283 0.000000 5 C 2.786713 2.328431 2.648817 1.388549 0.000000 6 C 2.417163 2.707860 3.287174 2.455497 1.388549 7 H 1.072226 2.151745 3.421302 4.193863 3.273242 8 H 2.116704 1.075644 2.116704 3.030878 2.551479 9 H 3.231669 2.632406 3.182776 2.116704 1.075644 10 H 2.622021 3.112451 3.420789 2.735712 2.150126 11 H 2.667746 3.218574 4.097220 3.421302 2.151745 12 H 1.073983 2.150126 2.735712 3.673974 3.247739 13 H 3.421302 2.151745 1.072226 2.314180 3.066254 14 H 2.735712 2.150126 1.073983 2.482213 3.124232 15 H 3.610575 3.046140 2.305557 1.073983 2.150126 16 H 4.170133 3.110995 2.477699 1.072226 2.151745 6 7 8 9 10 6 C 0.000000 7 H 2.733682 0.000000 8 H 3.168998 2.450220 0.000000 9 H 2.116704 3.472163 2.390890 0.000000 10 H 1.073983 3.119473 3.834504 3.079300 0.000000 11 H 1.072226 2.544086 3.474505 2.450220 1.834422 12 H 2.620226 1.834422 3.079300 3.938171 2.366979 13 H 4.020115 4.298778 2.450220 3.392177 4.263951 14 H 3.475104 3.801062 3.079300 3.896140 3.266577 15 H 2.735712 4.511311 3.715416 3.079300 2.578166 16 H 3.421302 4.917446 3.251620 2.450220 3.801062 11 12 13 14 15 11 H 0.000000 12 H 3.002682 0.000000 13 H 4.837562 3.801062 0.000000 14 H 4.378304 2.578166 1.834422 0.000000 15 H 3.801062 3.544916 2.614490 2.111887 0.000000 16 H 4.298778 4.541746 2.117641 2.968900 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758998 0.044612 0.130086 2 6 0 -0.821251 -0.791068 -0.461806 3 6 0 0.053698 -1.607993 0.241875 4 6 0 1.657799 -0.144317 0.154296 5 6 0 0.856064 0.823717 -0.435789 6 6 0 0.016778 1.678885 0.265890 7 1 0 -2.412845 0.656974 -0.459122 8 1 0 -0.769179 -0.806620 -1.536076 9 1 0 0.887201 0.917303 -1.506901 10 1 0 -0.055250 1.631137 1.336391 11 1 0 -0.583297 2.410875 -0.237864 12 1 0 -1.856184 0.101393 1.198154 13 1 0 0.760597 -2.236200 -0.263415 14 1 0 0.047069 -1.633770 1.315528 15 1 0 1.667751 -0.283147 1.219222 16 1 0 2.289597 -0.780959 -0.433229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3957708 3.9294414 2.4476706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 229.8975210954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.551720908 A.U. after 14 cycles Convg = 0.3219D-08 -V/T = 2.0015 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= 4252374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 46 vectors were produced by pass 4. 4 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.96D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 71.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17502 -11.17213 -11.16393 -11.16381 -11.16271 Alpha occ. eigenvalues -- -11.15910 -1.09880 -1.02950 -0.94504 -0.87535 Alpha occ. eigenvalues -- -0.78430 -0.72577 -0.67229 -0.62758 -0.61589 Alpha occ. eigenvalues -- -0.57467 -0.55074 -0.52216 -0.51246 -0.49475 Alpha occ. eigenvalues -- -0.48208 -0.28293 -0.27075 Alpha virt. eigenvalues -- 0.11743 0.16130 0.24674 0.27327 0.29800 Alpha virt. eigenvalues -- 0.33287 0.34268 0.34731 0.35731 0.36910 Alpha virt. eigenvalues -- 0.39165 0.42730 0.44181 0.49526 0.55672 Alpha virt. eigenvalues -- 0.58037 0.62926 0.83771 0.86167 0.96068 Alpha virt. eigenvalues -- 0.96332 0.97939 0.99509 1.01592 1.02565 Alpha virt. eigenvalues -- 1.04078 1.07815 1.10386 1.17496 1.18691 Alpha virt. eigenvalues -- 1.28457 1.29449 1.30744 1.33285 1.33892 Alpha virt. eigenvalues -- 1.36324 1.38830 1.39538 1.41048 1.45126 Alpha virt. eigenvalues -- 1.48378 1.50002 1.55748 1.65437 1.72149 Alpha virt. eigenvalues -- 1.79881 1.93877 2.00385 2.21300 2.66417 Alpha virt. eigenvalues -- 3.01893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284768 0.489833 -0.090105 -0.011469 -0.033922 0.012577 2 C 0.489833 5.453636 0.408091 -0.045406 -0.216953 -0.038079 3 C -0.090105 0.408091 5.394637 0.058927 -0.049969 -0.017213 4 C -0.011469 -0.045406 0.058927 5.388541 0.403644 -0.092149 5 C -0.033922 -0.216953 -0.049969 0.403644 5.470283 0.494414 6 C 0.012577 -0.038079 -0.017213 -0.092149 0.494414 5.281785 7 H 0.394679 -0.047925 0.002401 -0.000011 0.000657 -0.002209 8 H -0.036195 0.406973 -0.041108 0.000309 -0.002596 0.000322 9 H 0.000482 -0.002399 0.000725 -0.041755 0.407706 -0.036251 10 H -0.004556 0.000398 0.000331 0.001536 -0.054188 0.399338 11 H -0.002482 0.000526 -0.000001 0.002404 -0.047458 0.394760 12 H 0.399388 -0.054143 0.001614 0.000081 0.000572 -0.004223 13 H 0.002325 -0.047537 0.395327 -0.014927 0.000686 0.000088 14 H 0.001750 -0.052259 0.399515 -0.012038 0.001463 0.000499 15 H 0.000283 0.000339 -0.016420 0.398150 -0.050504 0.002038 16 H 0.000031 0.001402 -0.011596 0.395486 -0.048168 0.002363 7 8 9 10 11 12 1 C 0.394679 -0.036195 0.000482 -0.004556 -0.002482 0.399388 2 C -0.047925 0.406973 -0.002399 0.000398 0.000526 -0.054143 3 C 0.002401 -0.041108 0.000725 0.000331 -0.000001 0.001614 4 C -0.000011 0.000309 -0.041755 0.001536 0.002404 0.000081 5 C 0.000657 -0.002596 0.407706 -0.054188 -0.047458 0.000572 6 C -0.002209 0.000322 -0.036251 0.399338 0.394760 -0.004223 7 H 0.460944 -0.001187 -0.000011 0.000016 -0.000031 -0.021384 8 H -0.001187 0.444317 0.000241 0.000019 -0.000012 0.001828 9 H -0.000011 0.000241 0.447314 0.001839 -0.001255 0.000010 10 H 0.000016 0.000019 0.001839 0.467697 -0.021505 0.000175 11 H -0.000031 -0.000012 -0.001255 -0.021505 0.459282 -0.000077 12 H -0.021384 0.001828 0.000010 0.000175 -0.000077 0.465536 13 H -0.000044 -0.000917 -0.000009 -0.000003 -0.000001 0.000009 14 H 0.000017 0.001814 -0.000001 0.000035 -0.000002 0.001391 15 H -0.000001 0.000028 0.001804 0.001313 0.000012 0.000013 16 H 0.000000 0.000030 -0.001032 0.000011 -0.000043 -0.000001 13 14 15 16 1 C 0.002325 0.001750 0.000283 0.000031 2 C -0.047537 -0.052259 0.000339 0.001402 3 C 0.395327 0.399515 -0.016420 -0.011596 4 C -0.014927 -0.012038 0.398150 0.395486 5 C 0.000686 0.001463 -0.050504 -0.048168 6 C 0.000088 0.000499 0.002038 0.002363 7 H -0.000044 0.000017 -0.000001 0.000000 8 H -0.000917 0.001814 0.000028 0.000030 9 H -0.000009 -0.000001 0.001804 -0.001032 10 H -0.000003 0.000035 0.001313 0.000011 11 H -0.000001 -0.000002 0.000012 -0.000043 12 H 0.000009 0.001391 0.000013 -0.000001 13 H 0.453916 -0.019548 -0.000245 -0.001420 14 H -0.019548 0.457608 -0.001051 0.000358 15 H -0.000245 -0.001051 0.453194 -0.019503 16 H -0.001420 0.000358 -0.019503 0.456761 Mulliken atomic charges: 1 1 C -0.407387 2 C -0.256497 3 C -0.435155 4 C -0.431322 5 C -0.275666 6 C -0.398059 7 H 0.214089 8 H 0.226137 9 H 0.222593 10 H 0.207544 11 H 0.215885 12 H 0.209210 13 H 0.232301 14 H 0.220452 15 H 0.230550 16 H 0.225325 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015912 2 C -0.030360 3 C 0.017598 4 C 0.024553 5 C -0.053073 6 C 0.025370 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 -0.042427 2 C -0.071244 3 C -0.063247 4 C -0.031628 5 C -0.129267 6 C -0.033296 7 H 0.040096 8 H 0.029450 9 H 0.029202 10 H 0.023910 11 H 0.044962 12 H 0.027912 13 H 0.060629 14 H 0.029207 15 H 0.043398 16 H 0.042344 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025582 2 C -0.041795 3 C 0.026588 4 C 0.054115 5 C -0.100065 6 C 0.035575 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): = 578.5910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1732 Y= -0.2189 Z= -0.0273 Tot= 0.2805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6269 YY= -41.6462 ZZ= -35.4815 XY= -6.1538 XZ= -0.4118 YZ= -0.3283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0420 YY= -2.0613 ZZ= 4.1034 XY= -6.1538 XZ= -0.4118 YZ= -0.3283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6412 YYY= 1.1510 ZZZ= 1.0208 XYY= 0.3453 XXY= -0.5578 XXZ= -1.3085 XZZ= -0.0191 YZZ= -0.2772 YYZ= -1.1113 XYZ= 0.6607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.6627 YYYY= -353.6264 ZZZZ= -91.6749 XXXY= -27.4550 XXXZ= -2.0277 YYYX= -26.5003 YYYZ= -1.5352 ZZZX= -0.7146 ZZZY= -0.9979 XXYY= -122.0916 XXZZ= -73.8140 YYZZ= -71.1015 XXYZ= -0.6042 YYXZ= -0.7414 ZZXY= -3.0577 N-N= 2.298975210954D+02 E-N=-9.979798892264D+02 KE= 2.312049576558D+02 Exact polarizability: 84.938 -2.753 80.271 -2.104 0.783 50.776 Approx polarizability: 79.642 -11.073 75.077 -3.284 1.092 48.261 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016454916 0.011828129 0.040930616 2 6 0.090555192 -0.004540105 -0.037055466 3 6 -0.039993013 0.002508665 -0.000254593 4 6 0.041630552 0.006396426 -0.012902985 5 6 -0.082675956 -0.041332555 -0.027905840 6 6 0.008995285 0.024068567 0.034979474 7 1 0.002687859 0.000467080 0.001272998 8 1 -0.002108951 -0.001851993 -0.000215657 9 1 0.002223517 -0.000471127 -0.000471890 10 1 -0.006944658 -0.000291207 0.001207948 11 1 -0.003739949 -0.001056217 0.001770940 12 1 0.006842182 0.002793815 0.000616727 13 1 0.019349498 0.003120253 -0.001932249 14 1 0.011493139 0.004347939 -0.000878322 15 1 -0.020360826 -0.002796976 0.001616278 16 1 -0.011498954 -0.003190694 -0.000777978 ------------------------------------------------------------------- Cartesian Forces: Max 0.090555192 RMS 0.024016268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046399677 RMS 0.011849196 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 --- -0.00550 -0.02253 0.00609 0.00909 0.01228 Eigenvalues --- 0.02147 0.02306 0.03037 0.03106 0.03547 Eigenvalues --- 0.03911 0.04146 0.04199 0.05093 0.05736 Eigenvalues --- 0.06059 0.06201 0.06231 0.06518 0.06637 Eigenvalues --- 0.07071 0.07787 0.11651 0.13485 0.14527 Eigenvalues --- 0.15176 0.16544 0.21353 0.34758 0.38803 Eigenvalues --- 0.39461 0.39479 0.39635 0.39912 0.40088 Eigenvalues --- 0.40179 0.40239 0.40506 0.40664 0.43215 Eigenvalues --- 0.45058 0.550081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.01000 -0.00135 -0.00113 0.02824 0.00001 R6 R7 R8 R9 R10 1 -0.50805 0.00147 0.00122 0.01440 0.00122 R11 R12 R13 R14 R15 1 0.00147 -0.03519 0.00001 -0.00113 -0.00135 R16 A1 A2 A3 A4 1 0.53173 0.11297 -0.06862 -0.04435 -0.08081 A5 A6 A7 A8 A9 1 0.04488 0.03593 0.11377 -0.05570 0.01338 A10 A11 A12 A13 A14 1 -0.05309 0.00135 0.04232 0.07639 0.00880 A15 A16 A17 A18 A19 1 -0.02562 0.07111 -0.11104 0.03993 0.07268 A20 A21 A22 A23 A24 1 -0.04081 -0.03187 -0.02963 0.07396 -0.04433 A25 A26 A27 A28 A29 1 -0.07059 0.03676 -0.01818 -0.12558 0.00486 A30 D1 D2 D3 D4 1 0.05785 -0.05475 -0.05816 0.00472 0.00130 D5 D6 D7 D8 D9 1 -0.06284 -0.07064 0.00981 -0.05942 -0.06723 D10 D11 D12 D13 D14 1 0.01322 0.09495 0.15855 0.20153 0.02797 D15 D16 D17 D18 D19 1 0.09158 0.13455 0.06984 0.13344 0.17642 D20 D21 D22 D23 D24 1 0.04306 0.04972 -0.01295 -0.00629 0.04641 D25 D26 D27 D28 D29 1 0.05307 -0.01072 0.06668 -0.01737 0.06002 D30 D31 D32 D33 D34 1 -0.05228 -0.05569 -0.08333 -0.05710 -0.01203 D35 D36 D37 D38 D39 1 -0.19119 -0.16495 -0.11988 -0.14570 -0.11947 D40 D41 D42 1 -0.07440 0.05893 0.05228 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01000 -0.01000 0.00407 -0.00550 2 R2 0.00135 -0.00135 -0.00717 -0.02253 3 R3 0.00113 -0.00113 0.00025 0.00609 4 R4 -0.02824 0.02824 -0.01384 0.00909 5 R5 -0.00001 0.00001 -0.00289 0.01228 6 R6 0.50805 -0.50805 -0.00022 0.02147 7 R7 -0.00147 0.00147 0.00000 0.02306 8 R8 -0.00122 0.00122 -0.00016 0.03037 9 R9 -0.01440 0.01440 0.00059 0.03106 10 R10 -0.00122 0.00122 0.00001 0.03547 11 R11 -0.00147 0.00147 0.00021 0.03911 12 R12 0.03519 -0.03519 0.00192 0.04146 13 R13 -0.00001 0.00001 -0.00192 0.04199 14 R14 0.00113 -0.00113 -0.00052 0.05093 15 R15 0.00135 -0.00135 -0.00176 0.05736 16 R16 -0.53173 0.53173 -0.00030 0.06059 17 A1 -0.11297 0.11297 -0.00049 0.06201 18 A2 0.06862 -0.06862 -0.00008 0.06231 19 A3 0.04435 -0.04435 0.00156 0.06518 20 A4 0.08081 -0.08081 0.00241 0.06637 21 A5 -0.04488 0.04488 0.00088 0.07071 22 A6 -0.03593 0.03593 0.00481 0.07787 23 A7 -0.11377 0.11377 -0.00195 0.11651 24 A8 0.05570 -0.05570 -0.00296 0.13485 25 A9 -0.01338 0.01338 0.00374 0.14527 26 A10 0.05309 -0.05309 -0.00365 0.15176 27 A11 -0.00135 0.00135 0.03387 0.16544 28 A12 -0.04232 0.04232 0.01532 0.21353 29 A13 -0.07639 0.07639 0.02218 0.34758 30 A14 -0.00880 0.00880 -0.00021 0.38803 31 A15 0.02562 -0.02562 -0.00040 0.39461 32 A16 -0.07111 0.07111 0.00043 0.39479 33 A17 0.11104 -0.11104 -0.00034 0.39635 34 A18 -0.03993 0.03993 -0.00164 0.39912 35 A19 -0.07268 0.07268 0.00012 0.40088 36 A20 0.04081 -0.04081 -0.00056 0.40179 37 A21 0.03187 -0.03187 -0.00007 0.40239 38 A22 0.02963 -0.02963 -0.00118 0.40506 39 A23 -0.07396 0.07396 -0.00112 0.40664 40 A24 0.04433 -0.04433 -0.00170 0.43215 41 A25 0.07059 -0.07059 -0.00187 0.45058 42 A26 -0.03676 0.03676 -0.02938 0.55008 43 A27 0.01818 -0.01818 0.000001000.00000 44 A28 0.12558 -0.12558 0.000001000.00000 45 A29 -0.00486 0.00486 0.000001000.00000 46 A30 -0.05785 0.05785 0.000001000.00000 47 D1 0.05475 -0.05475 0.000001000.00000 48 D2 0.05816 -0.05816 0.000001000.00000 49 D3 -0.00472 0.00472 0.000001000.00000 50 D4 -0.00130 0.00130 0.000001000.00000 51 D5 0.06284 -0.06284 0.000001000.00000 52 D6 0.07064 -0.07064 0.000001000.00000 53 D7 -0.00981 0.00981 0.000001000.00000 54 D8 0.05942 -0.05942 0.000001000.00000 55 D9 0.06723 -0.06723 0.000001000.00000 56 D10 -0.01322 0.01322 0.000001000.00000 57 D11 -0.09495 0.09495 0.000001000.00000 58 D12 -0.15855 0.15855 0.000001000.00000 59 D13 -0.20153 0.20153 0.000001000.00000 60 D14 -0.02797 0.02797 0.000001000.00000 61 D15 -0.09158 0.09158 0.000001000.00000 62 D16 -0.13455 0.13455 0.000001000.00000 63 D17 -0.06984 0.06984 0.000001000.00000 64 D18 -0.13344 0.13344 0.000001000.00000 65 D19 -0.17642 0.17642 0.000001000.00000 66 D20 -0.04306 0.04306 0.000001000.00000 67 D21 -0.04972 0.04972 0.000001000.00000 68 D22 0.01295 -0.01295 0.000001000.00000 69 D23 0.00629 -0.00629 0.000001000.00000 70 D24 -0.04641 0.04641 0.000001000.00000 71 D25 -0.05307 0.05307 0.000001000.00000 72 D26 0.01072 -0.01072 0.000001000.00000 73 D27 -0.06668 0.06668 0.000001000.00000 74 D28 0.01737 -0.01737 0.000001000.00000 75 D29 -0.06002 0.06002 0.000001000.00000 76 D30 0.05228 -0.05228 0.000001000.00000 77 D31 0.05569 -0.05569 0.000001000.00000 78 D32 0.08333 -0.08333 0.000001000.00000 79 D33 0.05710 -0.05710 0.000001000.00000 80 D34 0.01203 -0.01203 0.000001000.00000 81 D35 0.19119 -0.19119 0.000001000.00000 82 D36 0.16495 -0.16495 0.000001000.00000 83 D37 0.11988 -0.11988 0.000001000.00000 84 D38 0.14570 -0.14570 0.000001000.00000 85 D39 0.11947 -0.11947 0.000001000.00000 86 D40 0.07440 -0.07440 0.000001000.00000 87 D41 -0.05893 0.05893 0.000001000.00000 88 D42 -0.05228 0.05228 0.000001000.00000 RFO step: Lambda0=2.162240138D-03 Lambda=-2.71414925D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.176 Iteration 1 RMS(Cart)= 0.02660500 RMS(Int)= 0.00082695 Iteration 2 RMS(Cart)= 0.00075959 RMS(Int)= 0.00038422 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00038422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.04574 0.00000 -0.03284 -0.03318 2.59079 R2 2.02621 -0.00105 0.00000 0.00119 0.00119 2.02740 R3 2.02953 -0.00150 0.00000 -0.00054 -0.00054 2.02899 R4 2.62398 -0.00826 0.00000 0.02686 0.02684 2.65081 R5 2.03267 -0.00143 0.00000 0.00081 0.00081 2.03349 R6 4.10691 0.03698 0.00000 -0.04657 -0.04663 4.06028 R7 2.02621 -0.00207 0.00000 -0.00014 -0.00014 2.02607 R8 2.02953 -0.00202 0.00000 -0.00041 -0.00041 2.02912 R9 2.62398 -0.00449 0.00000 0.03142 0.03146 2.65544 R10 2.02953 -0.00248 0.00000 0.00032 0.00032 2.02986 R11 2.02621 -0.00176 0.00000 -0.00128 -0.00128 2.02494 R12 2.62398 -0.04640 0.00000 -0.02845 -0.02808 2.59590 R13 2.03267 -0.00102 0.00000 -0.00107 -0.00107 2.03160 R14 2.02953 -0.00152 0.00000 -0.00016 -0.00016 2.02937 R15 2.02621 -0.00122 0.00000 0.00041 0.00041 2.02662 R16 4.56778 0.03675 0.00000 0.00835 0.00838 4.57615 A1 2.11917 -0.00083 0.00000 -0.03490 -0.03482 2.08435 A2 2.11396 0.00026 0.00000 0.02794 0.02776 2.14172 A3 2.05005 0.00057 0.00000 0.00696 0.00693 2.05698 A4 2.16954 0.00019 0.00000 0.02836 0.02839 2.19793 A5 2.05682 -0.00017 0.00000 -0.01011 -0.01013 2.04669 A6 2.05682 -0.00003 0.00000 -0.01826 -0.01828 2.03854 A7 1.61925 0.00977 0.00000 0.00748 0.00744 1.62669 A8 2.11917 0.00128 0.00000 0.00430 0.00311 2.12228 A9 2.11396 -0.00140 0.00000 -0.00206 -0.00247 2.11149 A10 1.45955 0.01723 0.00000 0.04578 0.04580 1.50535 A11 1.63184 -0.00739 0.00000 0.01764 0.01757 1.64941 A12 2.05005 0.00012 0.00000 -0.00224 -0.00348 2.04657 A13 1.63131 0.01191 0.00000 0.02355 0.02365 1.65496 A14 1.45033 0.00190 0.00000 0.03668 0.03766 1.48798 A15 1.62794 0.00658 0.00000 0.01730 0.01641 1.64435 A16 2.11396 0.00107 0.00000 -0.03044 -0.03207 2.08189 A17 2.11917 -0.00167 0.00000 0.03124 0.03033 2.14950 A18 2.05005 0.00060 0.00000 -0.00080 -0.00203 2.04802 A19 2.16954 -0.00161 0.00000 -0.03362 -0.03365 2.13589 A20 2.05682 0.00106 0.00000 0.01238 0.01231 2.06913 A21 2.05682 0.00054 0.00000 0.02124 0.02118 2.07801 A22 2.11396 0.00006 0.00000 -0.00073 -0.00057 2.11340 A23 2.11917 -0.00051 0.00000 -0.00584 -0.00592 2.11325 A24 2.05005 0.00045 0.00000 0.00657 0.00644 2.05649 A25 1.50546 0.01275 0.00000 -0.00777 -0.00801 1.49746 A26 1.66366 0.00324 0.00000 0.00199 0.00186 1.66552 A27 1.54565 -0.00752 0.00000 -0.00757 -0.00716 1.53849 A28 1.57006 0.00761 0.00000 0.01502 0.01592 1.58597 A29 1.54747 -0.00803 0.00000 -0.01916 -0.01958 1.52788 A30 1.59482 0.00816 0.00000 -0.00558 -0.00577 1.58905 D1 -3.14159 -0.00639 0.00000 -0.01409 -0.01406 3.12753 D2 0.00000 0.00834 0.00000 -0.00607 -0.00599 -0.00599 D3 0.00000 -0.01688 0.00000 0.00409 0.00423 0.00423 D4 3.14159 -0.00215 0.00000 0.01211 0.01230 -3.12929 D5 -1.67159 0.02393 0.00000 0.01577 0.01599 -1.65560 D6 3.14159 -0.00220 0.00000 -0.04237 -0.04231 3.09928 D7 0.00000 0.02109 0.00000 0.04082 0.04085 0.04085 D8 1.47000 0.00920 0.00000 0.00775 0.00795 1.47795 D9 0.00000 -0.01694 0.00000 -0.05040 -0.05035 -0.05035 D10 -3.14159 0.00635 0.00000 0.03279 0.03282 -3.10878 D11 0.09741 -0.00057 0.00000 -0.03601 -0.03593 0.06148 D12 2.20833 -0.00075 0.00000 -0.06921 -0.06906 2.13927 D13 -2.02795 -0.00084 0.00000 -0.07179 -0.07164 -2.09959 D14 2.21476 -0.00047 0.00000 -0.03296 -0.03302 2.18174 D15 -1.95750 -0.00064 0.00000 -0.06615 -0.06615 -2.02365 D16 0.08939 -0.00074 0.00000 -0.06873 -0.06873 0.02067 D17 -2.02186 0.00054 0.00000 -0.03635 -0.03612 -2.05798 D18 0.08906 0.00037 0.00000 -0.06955 -0.06925 0.01982 D19 2.13596 0.00027 0.00000 -0.07213 -0.07182 2.06413 D20 1.46655 -0.01500 0.00000 -0.01181 -0.01193 1.45461 D21 -1.67504 -0.00017 0.00000 0.00770 0.00739 -1.66765 D22 0.00000 -0.02438 0.00000 -0.06887 -0.06830 -0.06830 D23 -3.14159 -0.00955 0.00000 -0.04937 -0.04898 3.09262 D24 3.14159 -0.00006 0.00000 0.02708 0.02752 -3.11407 D25 0.00000 0.01477 0.00000 0.04659 0.04685 0.04685 D26 0.00000 0.01682 0.00000 0.01027 0.01041 0.01041 D27 -3.14159 0.00740 0.00000 0.02102 0.02089 -3.12070 D28 3.14159 0.00199 0.00000 -0.00924 -0.00902 3.13257 D29 0.00000 -0.00743 0.00000 0.00151 0.00147 0.00147 D30 1.50181 -0.01796 0.00000 -0.01252 -0.01257 1.48924 D31 -1.63978 -0.00323 0.00000 -0.00450 -0.00450 -1.64428 D32 0.08445 0.00007 0.00000 0.02367 0.02378 0.10823 D33 -2.02970 0.00010 0.00000 0.02453 0.02466 -2.00503 D34 2.20378 -0.00012 0.00000 0.01817 0.01819 2.22197 D35 -2.03154 0.00009 0.00000 0.05931 0.05936 -1.97218 D36 2.13750 0.00011 0.00000 0.06017 0.06025 2.19775 D37 0.08779 -0.00010 0.00000 0.05381 0.05378 0.14157 D38 2.20182 0.00014 0.00000 0.05297 0.05302 2.25485 D39 0.08768 0.00016 0.00000 0.05383 0.05391 0.14159 D40 -1.96203 -0.00005 0.00000 0.04747 0.04744 -1.91459 D41 -1.54309 0.02160 0.00000 0.02357 0.02366 -1.51943 D42 1.59850 0.00677 0.00000 0.00406 0.00424 1.60274 Item Value Threshold Converged? Maximum Force 0.046400 0.000450 NO RMS Force 0.011849 0.000300 NO Maximum Displacement 0.091523 0.001800 NO RMS Displacement 0.026647 0.001200 NO Predicted change in Energy=-8.683380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.288449 3.573530 -1.292208 2 6 0 2.187823 4.078960 -0.021766 3 6 0 2.311902 3.346168 1.167909 4 6 0 0.191086 3.054287 1.350843 5 6 0 -0.120423 3.686070 0.134951 6 6 0 -0.061129 3.030735 -1.070885 7 1 0 2.162434 4.229344 -2.131878 8 1 0 1.988681 5.131960 0.075540 9 1 0 -0.397851 4.724598 0.151800 10 1 0 0.220212 1.995830 -1.126324 11 1 0 -0.285058 3.538522 -1.988566 12 1 0 2.474020 2.534728 -1.490391 13 1 0 2.258409 3.820418 2.127978 14 1 0 2.540129 2.297098 1.149616 15 1 0 0.425579 2.006045 1.353299 16 1 0 0.125532 3.546188 2.300558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370988 0.000000 3 C 2.470713 1.402750 0.000000 4 C 3.413835 2.630773 2.148609 0.000000 5 C 2.802163 2.346683 2.664347 1.405198 0.000000 6 C 2.421596 2.693921 3.277648 2.434940 1.373689 7 H 1.072855 2.115616 3.419202 4.170889 3.262682 8 H 2.095066 1.076074 2.118206 3.028939 2.557821 9 H 3.259804 2.670708 3.205512 2.138805 1.075076 10 H 2.606580 3.070989 3.385571 2.693982 2.136296 11 H 2.666285 3.205544 4.092009 3.407763 2.134994 12 H 1.073696 2.150215 2.784112 3.681623 3.270851 13 H 3.429217 2.166386 1.072151 2.337674 3.106292 14 H 2.766790 2.161316 1.073764 2.476254 3.168174 15 H 3.595275 3.048489 2.321318 1.074153 2.145920 16 H 4.193677 3.151203 2.470449 1.071551 2.184013 6 7 8 9 10 6 C 0.000000 7 H 2.739818 0.000000 8 H 3.151374 2.391151 0.000000 9 H 2.116014 3.466341 2.422249 0.000000 10 H 1.073897 3.126012 3.795691 3.076001 0.000000 11 H 1.072441 2.547153 3.459691 2.449625 1.838112 12 H 2.617057 1.838564 3.071370 3.967363 2.345763 13 H 4.029464 4.280515 2.450591 3.431987 4.251336 14 H 3.497912 3.826805 3.081262 3.939558 3.263845 15 H 2.676479 4.483992 3.721196 3.084180 2.488134 16 H 3.415722 4.925663 3.307068 2.505941 3.762459 11 12 13 14 15 11 H 0.000000 12 H 2.977968 0.000000 13 H 4.847125 3.846048 0.000000 14 H 4.401250 2.651505 1.832229 0.000000 15 H 3.744536 3.544318 2.692833 2.144184 0.000000 16 H 4.308738 4.572718 2.157349 2.952147 1.832858 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759950 0.113512 0.135842 2 6 0 -0.867104 -0.746895 -0.449080 3 6 0 0.005183 -1.612884 0.226854 4 6 0 1.637712 -0.217737 0.156606 5 6 0 0.891233 0.807187 -0.449101 6 6 0 0.095799 1.663184 0.273100 7 1 0 -2.370593 0.741100 -0.484050 8 1 0 -0.823774 -0.756552 -1.524238 9 1 0 0.933496 0.910560 -1.518361 10 1 0 0.022896 1.583858 1.341579 11 1 0 -0.480062 2.426405 -0.212707 12 1 0 -1.867746 0.202501 1.200401 13 1 0 0.650153 -2.286258 -0.302380 14 1 0 -0.002662 -1.679602 1.298514 15 1 0 1.640160 -0.303524 1.227325 16 1 0 2.280896 -0.876684 -0.391413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4057300 3.9225619 2.4477174 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 229.9065113087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.560361905 A.U. after 13 cycles Convg = 0.3033D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009092932 0.013302006 0.033752648 2 6 0.086440710 -0.002155132 -0.025506169 3 6 -0.049470606 -0.000704005 -0.002530485 4 6 0.049588289 0.006897333 -0.015645562 5 6 -0.074609326 -0.042105868 -0.017711178 6 6 -0.000909092 0.024204693 0.029182112 7 1 0.002497977 -0.002053002 -0.000800492 8 1 -0.002138285 -0.001582424 -0.000056740 9 1 0.002209942 -0.000543742 -0.000482183 10 1 -0.006696221 -0.000017852 0.000447382 11 1 -0.002869948 -0.002150582 0.000817533 12 1 0.006661773 0.002664914 0.001408183 13 1 0.018390680 0.003811079 -0.002799354 14 1 0.011074089 0.003947453 -0.001104263 15 1 -0.018977778 -0.002227292 0.002842294 16 1 -0.012099271 -0.001287579 -0.001813727 ------------------------------------------------------------------- Cartesian Forces: Max 0.086440710 RMS 0.022814135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040692451 RMS 0.010746747 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 --- -0.00632 -0.02070 0.00603 0.00883 0.01223 Eigenvalues --- 0.02147 0.02303 0.03037 0.03105 0.03546 Eigenvalues --- 0.03906 0.04152 0.04198 0.05082 0.05744 Eigenvalues --- 0.06058 0.06200 0.06232 0.06516 0.06638 Eigenvalues --- 0.07068 0.07779 0.11649 0.13470 0.14524 Eigenvalues --- 0.15171 0.16560 0.21349 0.34775 0.38803 Eigenvalues --- 0.39461 0.39479 0.39635 0.39912 0.40087 Eigenvalues --- 0.40179 0.40239 0.40506 0.40664 0.43217 Eigenvalues --- 0.45049 0.551241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.01039 -0.00137 -0.00114 0.02972 0.00000 R6 R7 R8 R9 R10 1 -0.51233 0.00145 0.00120 0.01276 0.00120 R11 R12 R13 R14 R15 1 0.00145 -0.03442 0.00001 -0.00114 -0.00137 R16 A1 A2 A3 A4 1 0.52821 0.11299 -0.06987 -0.04403 -0.08185 A5 A6 A7 A8 A9 1 0.04524 0.03663 0.11301 -0.06068 0.01195 A10 A11 A12 A13 A14 1 -0.05193 0.00215 0.04312 0.07672 0.01108 A15 A16 A17 A18 A19 1 -0.02621 0.06764 -0.11252 0.04002 0.07155 A20 A21 A22 A23 A24 1 -0.03975 -0.03192 -0.02922 0.07180 -0.04326 A25 A26 A27 A28 A29 1 -0.07050 0.03367 -0.01539 -0.12743 0.00453 A30 D1 D2 D3 D4 1 0.05842 -0.05452 -0.05822 0.00561 0.00191 D5 D6 D7 D8 D9 1 -0.06277 -0.06927 0.01052 -0.05905 -0.06555 D10 D11 D12 D13 D14 1 0.01424 0.09270 0.15752 0.19961 0.02573 D15 D16 D17 D18 D19 1 0.09056 0.13265 0.06609 0.13091 0.17300 D20 D21 D22 D23 D24 1 0.04496 0.05209 -0.01443 -0.00729 0.04465 D25 D26 D27 D28 D29 1 0.05178 -0.01022 0.06730 -0.01746 0.06005 D30 D31 D32 D33 D34 1 -0.04968 -0.05337 -0.08431 -0.06025 -0.01467 D35 D36 D37 D38 D39 1 -0.19203 -0.16798 -0.12240 -0.14687 -0.12281 D40 D41 D42 1 -0.07723 0.06104 0.05380 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01039 -0.01039 0.01565 -0.00632 2 R2 0.00137 -0.00137 -0.00753 -0.02070 3 R3 0.00114 -0.00114 0.00011 0.00603 4 R4 -0.02972 0.02972 -0.01328 0.00883 5 R5 0.00000 0.00000 -0.00296 0.01223 6 R6 0.51233 -0.51233 -0.00003 0.02147 7 R7 -0.00145 0.00145 -0.00035 0.02303 8 R8 -0.00120 0.00120 -0.00010 0.03037 9 R9 -0.01276 0.01276 0.00054 0.03105 10 R10 -0.00120 0.00120 0.00002 0.03546 11 R11 -0.00145 0.00145 0.00012 0.03906 12 R12 0.03442 -0.03442 0.00253 0.04152 13 R13 -0.00001 0.00001 -0.00140 0.04198 14 R14 0.00114 -0.00114 0.00030 0.05082 15 R15 0.00137 -0.00137 -0.00073 0.05744 16 R16 -0.52821 0.52821 -0.00023 0.06058 17 A1 -0.11299 0.11299 -0.00054 0.06200 18 A2 0.06987 -0.06987 -0.00022 0.06232 19 A3 0.04403 -0.04403 0.00099 0.06516 20 A4 0.08185 -0.08185 0.00192 0.06638 21 A5 -0.04524 0.04524 -0.00086 0.07068 22 A6 -0.03663 0.03663 0.00403 0.07779 23 A7 -0.11301 0.11301 -0.00220 0.11649 24 A8 0.06068 -0.06068 -0.00261 0.13470 25 A9 -0.01195 0.01195 0.00420 0.14524 26 A10 0.05193 -0.05193 -0.00310 0.15171 27 A11 -0.00215 0.00215 0.03125 0.16560 28 A12 -0.04312 0.04312 0.01428 0.21349 29 A13 -0.07672 0.07672 0.01664 0.34775 30 A14 -0.01108 0.01108 -0.00021 0.38803 31 A15 0.02621 -0.02621 -0.00038 0.39461 32 A16 -0.06764 0.06764 0.00037 0.39479 33 A17 0.11252 -0.11252 -0.00030 0.39635 34 A18 -0.04002 0.04002 -0.00153 0.39912 35 A19 -0.07155 0.07155 0.00007 0.40087 36 A20 0.03975 -0.03975 -0.00050 0.40179 37 A21 0.03192 -0.03192 -0.00009 0.40239 38 A22 0.02922 -0.02922 -0.00098 0.40506 39 A23 -0.07180 0.07180 -0.00093 0.40664 40 A24 0.04326 -0.04326 -0.00193 0.43217 41 A25 0.07050 -0.07050 -0.00151 0.45049 42 A26 -0.03367 0.03367 -0.02644 0.55124 43 A27 0.01539 -0.01539 0.000001000.00000 44 A28 0.12743 -0.12743 0.000001000.00000 45 A29 -0.00453 0.00453 0.000001000.00000 46 A30 -0.05842 0.05842 0.000001000.00000 47 D1 0.05452 -0.05452 0.000001000.00000 48 D2 0.05822 -0.05822 0.000001000.00000 49 D3 -0.00561 0.00561 0.000001000.00000 50 D4 -0.00191 0.00191 0.000001000.00000 51 D5 0.06277 -0.06277 0.000001000.00000 52 D6 0.06927 -0.06927 0.000001000.00000 53 D7 -0.01052 0.01052 0.000001000.00000 54 D8 0.05905 -0.05905 0.000001000.00000 55 D9 0.06555 -0.06555 0.000001000.00000 56 D10 -0.01424 0.01424 0.000001000.00000 57 D11 -0.09270 0.09270 0.000001000.00000 58 D12 -0.15752 0.15752 0.000001000.00000 59 D13 -0.19961 0.19961 0.000001000.00000 60 D14 -0.02573 0.02573 0.000001000.00000 61 D15 -0.09056 0.09056 0.000001000.00000 62 D16 -0.13265 0.13265 0.000001000.00000 63 D17 -0.06609 0.06609 0.000001000.00000 64 D18 -0.13091 0.13091 0.000001000.00000 65 D19 -0.17300 0.17300 0.000001000.00000 66 D20 -0.04496 0.04496 0.000001000.00000 67 D21 -0.05209 0.05209 0.000001000.00000 68 D22 0.01443 -0.01443 0.000001000.00000 69 D23 0.00729 -0.00729 0.000001000.00000 70 D24 -0.04465 0.04465 0.000001000.00000 71 D25 -0.05178 0.05178 0.000001000.00000 72 D26 0.01022 -0.01022 0.000001000.00000 73 D27 -0.06730 0.06730 0.000001000.00000 74 D28 0.01746 -0.01746 0.000001000.00000 75 D29 -0.06005 0.06005 0.000001000.00000 76 D30 0.04968 -0.04968 0.000001000.00000 77 D31 0.05337 -0.05337 0.000001000.00000 78 D32 0.08431 -0.08431 0.000001000.00000 79 D33 0.06025 -0.06025 0.000001000.00000 80 D34 0.01467 -0.01467 0.000001000.00000 81 D35 0.19203 -0.19203 0.000001000.00000 82 D36 0.16798 -0.16798 0.000001000.00000 83 D37 0.12240 -0.12240 0.000001000.00000 84 D38 0.14687 -0.14687 0.000001000.00000 85 D39 0.12281 -0.12281 0.000001000.00000 86 D40 0.07723 -0.07723 0.000001000.00000 87 D41 -0.06104 0.06104 0.000001000.00000 88 D42 -0.05380 0.05380 0.000001000.00000 RFO step: Lambda0=1.281087973D-02 Lambda=-2.55558220D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.166 Iteration 1 RMS(Cart)= 0.02846374 RMS(Int)= 0.00079399 Iteration 2 RMS(Cart)= 0.00075822 RMS(Int)= 0.00032342 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00032342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59079 -0.03753 0.00000 -0.02616 -0.02648 2.56431 R2 2.02740 -0.00092 0.00000 0.00125 0.00125 2.02866 R3 2.02899 -0.00169 0.00000 -0.00054 -0.00054 2.02845 R4 2.65081 -0.01041 0.00000 0.02268 0.02259 2.67340 R5 2.03349 -0.00116 0.00000 0.00074 0.00074 2.03423 R6 4.06028 0.02498 0.00000 -0.02227 -0.02232 4.03797 R7 2.02607 -0.00174 0.00000 -0.00005 -0.00005 2.02602 R8 2.02912 -0.00148 0.00000 -0.00034 -0.00034 2.02877 R9 2.65544 -0.00659 0.00000 0.02886 0.02895 2.68439 R10 2.02986 -0.00196 0.00000 0.00032 0.00032 2.03017 R11 2.02494 -0.00146 0.00000 -0.00098 -0.00098 2.02396 R12 2.59590 -0.03919 0.00000 -0.02103 -0.02069 2.57520 R13 2.03160 -0.00110 0.00000 -0.00106 -0.00106 2.03054 R14 2.02937 -0.00176 0.00000 -0.00017 -0.00017 2.02920 R15 2.02662 -0.00112 0.00000 0.00043 0.00043 2.02705 R16 4.57615 0.04069 0.00000 -0.02078 -0.02075 4.55541 A1 2.08435 0.00073 0.00000 -0.03716 -0.03711 2.04724 A2 2.14172 -0.00033 0.00000 0.02902 0.02892 2.17064 A3 2.05698 -0.00026 0.00000 0.00794 0.00792 2.06490 A4 2.19793 -0.00057 0.00000 0.03084 0.03086 2.22878 A5 2.04669 0.00031 0.00000 -0.01202 -0.01205 2.03464 A6 2.03854 0.00017 0.00000 -0.01886 -0.01888 2.01966 A7 1.62669 0.01042 0.00000 0.00240 0.00233 1.62902 A8 2.12228 -0.00125 0.00000 0.00337 0.00246 2.12474 A9 2.11149 -0.00080 0.00000 -0.00252 -0.00280 2.10870 A10 1.50535 0.01523 0.00000 0.04489 0.04493 1.55028 A11 1.64941 -0.00656 0.00000 0.01671 0.01664 1.66605 A12 2.04657 0.00049 0.00000 -0.00596 -0.00706 2.03951 A13 1.65496 0.01269 0.00000 0.01796 0.01809 1.67305 A14 1.48798 0.00205 0.00000 0.03407 0.03481 1.52279 A15 1.64435 0.00546 0.00000 0.01840 0.01752 1.66187 A16 2.08189 0.00084 0.00000 -0.03402 -0.03522 2.04667 A17 2.14950 -0.00346 0.00000 0.03244 0.03165 2.18116 A18 2.04802 0.00072 0.00000 -0.00527 -0.00635 2.04166 A19 2.13589 -0.00097 0.00000 -0.03484 -0.03484 2.10105 A20 2.06913 0.00058 0.00000 0.01365 0.01358 2.08271 A21 2.07801 0.00015 0.00000 0.02091 0.02084 2.09885 A22 2.11340 -0.00088 0.00000 -0.00042 -0.00024 2.11316 A23 2.11325 0.00123 0.00000 -0.00740 -0.00743 2.10582 A24 2.05649 -0.00028 0.00000 0.00778 0.00763 2.06412 A25 1.49746 0.01024 0.00000 -0.00497 -0.00518 1.49228 A26 1.66552 0.00418 0.00000 0.00199 0.00191 1.66744 A27 1.53849 -0.00695 0.00000 -0.00558 -0.00523 1.53326 A28 1.58597 0.00625 0.00000 0.02292 0.02375 1.60973 A29 1.52788 -0.00784 0.00000 -0.01882 -0.01913 1.50875 A30 1.58905 0.00846 0.00000 -0.00809 -0.00828 1.58077 D1 3.12753 -0.00685 0.00000 -0.00970 -0.00969 3.11784 D2 -0.00599 0.00696 0.00000 -0.00158 -0.00153 -0.00752 D3 0.00423 -0.01576 0.00000 0.00312 0.00324 0.00747 D4 -3.12929 -0.00195 0.00000 0.01124 0.01141 -3.11789 D5 -1.65560 0.02134 0.00000 0.01788 0.01807 -1.63753 D6 3.09928 -0.00289 0.00000 -0.03641 -0.03631 3.06297 D7 0.04085 0.01991 0.00000 0.03863 0.03864 0.07949 D8 1.47795 0.00759 0.00000 0.00982 0.00999 1.48795 D9 -0.05035 -0.01664 0.00000 -0.04447 -0.04439 -0.09474 D10 -3.10878 0.00616 0.00000 0.03057 0.03056 -3.07822 D11 0.06148 0.00018 0.00000 -0.03733 -0.03723 0.02425 D12 2.13927 0.00052 0.00000 -0.07066 -0.07059 2.06868 D13 -2.09959 0.00102 0.00000 -0.07561 -0.07546 -2.17506 D14 2.18174 -0.00113 0.00000 -0.03291 -0.03297 2.14877 D15 -2.02365 -0.00079 0.00000 -0.06624 -0.06634 -2.08999 D16 0.02067 -0.00029 0.00000 -0.07119 -0.07121 -0.05054 D17 -2.05798 0.00042 0.00000 -0.03699 -0.03672 -2.09469 D18 0.01982 0.00075 0.00000 -0.07032 -0.07008 -0.05027 D19 2.06413 0.00126 0.00000 -0.07526 -0.07495 1.98918 D20 1.45461 -0.01377 0.00000 -0.01465 -0.01480 1.43981 D21 -1.66765 0.00042 0.00000 0.00252 0.00218 -1.66547 D22 -0.06830 -0.02323 0.00000 -0.06181 -0.06130 -0.12960 D23 3.09262 -0.00904 0.00000 -0.04464 -0.04431 3.04830 D24 -3.11407 0.00073 0.00000 0.02548 0.02588 -3.08819 D25 0.04685 0.01492 0.00000 0.04265 0.04286 0.08971 D26 0.01041 0.01611 0.00000 0.01077 0.01085 0.02126 D27 -3.12070 0.00781 0.00000 0.01479 0.01466 -3.10604 D28 3.13257 0.00186 0.00000 -0.00656 -0.00637 3.12620 D29 0.00147 -0.00644 0.00000 -0.00254 -0.00257 -0.00110 D30 1.48924 -0.01736 0.00000 -0.01053 -0.01056 1.47868 D31 -1.64428 -0.00355 0.00000 -0.00241 -0.00240 -1.64668 D32 0.10823 -0.00089 0.00000 0.02710 0.02713 0.13536 D33 -2.00503 0.00018 0.00000 0.02831 0.02844 -1.97659 D34 2.22197 0.00077 0.00000 0.02017 0.02014 2.24212 D35 -1.97218 -0.00219 0.00000 0.06484 0.06485 -1.90732 D36 2.19775 -0.00112 0.00000 0.06605 0.06616 2.26391 D37 0.14157 -0.00053 0.00000 0.05791 0.05786 0.19943 D38 2.25485 -0.00135 0.00000 0.05735 0.05735 2.31219 D39 0.14159 -0.00028 0.00000 0.05855 0.05865 0.20024 D40 -1.91459 0.00031 0.00000 0.05041 0.05036 -1.86424 D41 -1.51943 0.02150 0.00000 0.01893 0.01889 -1.50054 D42 1.60274 0.00724 0.00000 0.00160 0.00166 1.60440 Item Value Threshold Converged? Maximum Force 0.040692 0.000450 NO RMS Force 0.010747 0.000300 NO Maximum Displacement 0.090904 0.001800 NO RMS Displacement 0.028486 0.001200 NO Predicted change in Energy=-5.451623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.287385 3.562203 -1.297576 2 6 0 2.196056 4.058493 -0.037919 3 6 0 2.306208 3.349533 1.181353 4 6 0 0.195897 3.057604 1.346520 5 6 0 -0.136099 3.706273 0.127141 6 6 0 -0.052372 3.034826 -1.055740 7 1 0 2.154713 4.252026 -2.109356 8 1 0 2.003428 5.113835 0.051133 9 1 0 -0.421754 4.742003 0.142721 10 1 0 0.245342 2.003613 -1.087846 11 1 0 -0.270669 3.529593 -1.982112 12 1 0 2.454915 2.527895 -1.530693 13 1 0 2.288738 3.850919 2.128853 14 1 0 2.554733 2.305148 1.189824 15 1 0 0.390894 2.001938 1.305195 16 1 0 0.112380 3.498580 2.318980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356975 0.000000 3 C 2.488106 1.414702 0.000000 4 C 3.408839 2.630415 2.136800 0.000000 5 C 2.814933 2.364371 2.683932 1.420520 0.000000 6 C 2.410617 2.671944 3.265965 2.415163 1.362740 7 H 1.073519 2.080869 3.415583 4.148094 3.247705 8 H 2.075382 1.076468 2.117035 3.028743 2.562145 9 H 3.287220 2.711594 3.234116 2.160515 1.074513 10 H 2.577426 3.021616 3.347825 2.653202 2.126203 11 H 2.648262 3.185020 4.084143 3.394149 2.120914 12 H 1.073408 2.153628 2.837674 3.696229 3.293986 13 H 3.438572 2.178664 1.072124 2.370944 3.147635 14 H 2.799790 2.170305 1.073581 2.480898 3.214502 15 H 3.578480 3.048275 2.345160 1.074320 2.137823 16 H 4.220683 3.195337 2.475740 1.071033 2.215634 6 7 8 9 10 6 C 0.000000 7 H 2.731833 0.000000 8 H 3.126302 2.330948 0.000000 9 H 2.118302 3.456893 2.455230 0.000000 10 H 1.073808 3.121625 3.749883 3.075401 0.000000 11 H 1.072666 2.533886 3.437358 2.451057 1.842442 12 H 2.601739 1.843258 3.064817 3.997225 2.313697 13 H 4.035894 4.259257 2.448118 3.476423 4.234992 14 H 3.517383 3.851615 3.080467 3.986748 3.257605 15 H 2.614834 4.453438 3.722478 3.085401 2.397464 16 H 3.410417 4.934467 3.365745 2.562714 3.722777 11 12 13 14 15 11 H 0.000000 12 H 2.938705 0.000000 13 H 4.853231 3.894905 0.000000 14 H 4.420785 2.731445 1.828097 0.000000 15 H 3.684804 3.546698 2.774699 2.188023 0.000000 16 H 4.318226 4.609737 2.212877 2.943529 1.829007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759834 0.141547 0.139795 2 6 0 -0.888756 -0.725279 -0.435721 3 6 0 -0.004650 -1.620534 0.211005 4 6 0 1.627288 -0.242088 0.160210 5 6 0 0.906967 0.812562 -0.461667 6 6 0 0.121397 1.642246 0.281006 7 1 0 -2.339939 0.763959 -0.514824 8 1 0 -0.851255 -0.727250 -1.511534 9 1 0 0.960867 0.929278 -1.528461 10 1 0 0.046828 1.528542 1.346170 11 1 0 -0.449798 2.419614 -0.188088 12 1 0 -1.883903 0.262105 1.199170 13 1 0 0.595501 -2.317269 -0.340202 14 1 0 -0.014496 -1.727796 1.279169 15 1 0 1.621609 -0.275706 1.233989 16 1 0 2.300111 -0.906199 -0.343154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4132502 3.9185369 2.4477457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 229.9026187711 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.565730111 A.U. after 12 cycles Convg = 0.9913D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004353737 0.013668986 0.025500392 2 6 0.083019057 0.000642186 -0.011243760 3 6 -0.055391876 -0.003529928 -0.006317234 4 6 0.053717267 0.007696600 -0.018875920 5 6 -0.066750438 -0.043068328 -0.005682705 6 6 -0.008346775 0.024694385 0.022199485 7 1 0.002672378 -0.004617170 -0.003312696 8 1 -0.002172171 -0.001296672 0.000086580 9 1 0.002214793 -0.000673763 -0.000631959 10 1 -0.006890424 0.000286646 -0.000276247 11 1 -0.002430897 -0.003470135 -0.000083287 12 1 0.006904547 0.002686329 0.002259932 13 1 0.016422506 0.004485817 -0.003672294 14 1 0.010205941 0.003287084 -0.001390519 15 1 -0.016612252 -0.001782657 0.004148548 16 1 -0.012207919 0.000990619 -0.002708315 ------------------------------------------------------------------- Cartesian Forces: Max 0.083019057 RMS 0.021824571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043527293 RMS 0.009846564 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- -0.00693 -0.00993 0.00537 0.00899 0.01406 Eigenvalues --- 0.02153 0.02380 0.03007 0.03102 0.03536 Eigenvalues --- 0.03742 0.03913 0.04359 0.04748 0.05520 Eigenvalues --- 0.06055 0.06189 0.06218 0.06468 0.06592 Eigenvalues --- 0.07036 0.07865 0.11580 0.13424 0.14584 Eigenvalues --- 0.15151 0.16535 0.21250 0.34655 0.38803 Eigenvalues --- 0.39460 0.39479 0.39634 0.39912 0.40087 Eigenvalues --- 0.40175 0.40239 0.40505 0.40660 0.43236 Eigenvalues --- 0.45027 0.553711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.02565 -0.00134 -0.00107 0.03882 0.00002 R6 R7 R8 R9 R10 1 -0.51131 0.00176 0.00147 0.00804 0.00144 R11 R12 R13 R14 R15 1 0.00180 -0.01693 0.00008 -0.00108 -0.00131 R16 A1 A2 A3 A4 1 0.60299 0.12988 -0.07814 -0.05335 -0.03953 A5 A6 A7 A8 A9 1 0.02403 0.01555 0.12604 -0.02342 -0.03108 A10 A11 A12 A13 A14 1 -0.03974 -0.00730 0.04181 0.08904 0.02308 A15 A16 A17 A18 A19 1 -0.04576 -0.13187 0.08014 0.03848 0.03071 A20 A21 A22 A23 A24 1 -0.01962 -0.01113 -0.04118 0.09152 -0.05109 A25 A26 A27 A28 A29 1 -0.09695 0.04151 0.00163 -0.10673 -0.01717 A30 D1 D2 D3 D4 1 0.06907 -0.05135 -0.05574 0.01108 0.00669 D5 D6 D7 D8 D9 1 -0.04891 -0.07863 0.01504 -0.04448 -0.07420 D10 D11 D12 D13 D14 1 0.01947 0.01835 -0.11224 -0.07145 -0.00583 D15 D16 D17 D18 D19 1 -0.13642 -0.09563 0.03216 -0.09844 -0.05764 D20 D21 D22 D23 D24 1 0.05609 0.05748 -0.00242 -0.00103 0.08311 D25 D26 D27 D28 D29 1 0.08449 -0.00219 0.06004 -0.00375 0.05848 D30 D31 D32 D33 D34 1 -0.04281 -0.04720 -0.07483 -0.03867 0.01665 D35 D36 D37 D38 D39 1 -0.19714 -0.16098 -0.10567 -0.14408 -0.10792 D40 D41 D42 1 -0.05260 0.08244 0.08088 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02565 -0.02565 0.02725 -0.00693 2 R2 0.00134 -0.00134 -0.00622 -0.00993 3 R3 0.00107 -0.00107 0.00170 0.00537 4 R4 -0.03882 0.03882 -0.01281 0.00899 5 R5 -0.00002 0.00002 -0.00279 0.01406 6 R6 0.51131 -0.51131 -0.00020 0.02153 7 R7 -0.00176 0.00176 -0.00141 0.02380 8 R8 -0.00147 0.00147 0.00025 0.03007 9 R9 -0.00804 0.00804 0.00054 0.03102 10 R10 -0.00144 0.00144 -0.00011 0.03536 11 R11 -0.00180 0.00180 0.00163 0.03742 12 R12 0.01693 -0.01693 -0.00079 0.03913 13 R13 -0.00008 0.00008 0.00180 0.04359 14 R14 0.00108 -0.00108 0.00129 0.04748 15 R15 0.00131 -0.00131 0.00195 0.05520 16 R16 -0.60299 0.60299 -0.00043 0.06055 17 A1 -0.12988 0.12988 0.00012 0.06189 18 A2 0.07814 -0.07814 0.00060 0.06218 19 A3 0.05335 -0.05335 -0.00373 0.06468 20 A4 0.03953 -0.03953 -0.00106 0.06592 21 A5 -0.02403 0.02403 0.00431 0.07036 22 A6 -0.01555 0.01555 0.00114 0.07865 23 A7 -0.12604 0.12604 -0.00288 0.11580 24 A8 0.02342 -0.02342 -0.00234 0.13424 25 A9 0.03108 -0.03108 0.00663 0.14584 26 A10 0.03974 -0.03974 -0.00234 0.15151 27 A11 0.00730 -0.00730 0.02831 0.16535 28 A12 -0.04181 0.04181 0.01219 0.21250 29 A13 -0.08904 0.08904 0.01075 0.34655 30 A14 -0.02308 0.02308 -0.00020 0.38803 31 A15 0.04576 -0.04576 -0.00043 0.39460 32 A16 0.13187 -0.13187 0.00031 0.39479 33 A17 -0.08014 0.08014 -0.00028 0.39634 34 A18 -0.03848 0.03848 -0.00148 0.39912 35 A19 -0.03071 0.03071 0.00000 0.40087 36 A20 0.01962 -0.01962 -0.00047 0.40175 37 A21 0.01113 -0.01113 -0.00014 0.40239 38 A22 0.04118 -0.04118 -0.00080 0.40505 39 A23 -0.09152 0.09152 -0.00072 0.40660 40 A24 0.05109 -0.05109 -0.00265 0.43236 41 A25 0.09695 -0.09695 -0.00107 0.45027 42 A26 -0.04151 0.04151 -0.02330 0.55371 43 A27 -0.00163 0.00163 0.000001000.00000 44 A28 0.10673 -0.10673 0.000001000.00000 45 A29 0.01717 -0.01717 0.000001000.00000 46 A30 -0.06907 0.06907 0.000001000.00000 47 D1 0.05135 -0.05135 0.000001000.00000 48 D2 0.05574 -0.05574 0.000001000.00000 49 D3 -0.01108 0.01108 0.000001000.00000 50 D4 -0.00669 0.00669 0.000001000.00000 51 D5 0.04891 -0.04891 0.000001000.00000 52 D6 0.07863 -0.07863 0.000001000.00000 53 D7 -0.01504 0.01504 0.000001000.00000 54 D8 0.04448 -0.04448 0.000001000.00000 55 D9 0.07420 -0.07420 0.000001000.00000 56 D10 -0.01947 0.01947 0.000001000.00000 57 D11 -0.01835 0.01835 0.000001000.00000 58 D12 0.11224 -0.11224 0.000001000.00000 59 D13 0.07145 -0.07145 0.000001000.00000 60 D14 0.00583 -0.00583 0.000001000.00000 61 D15 0.13642 -0.13642 0.000001000.00000 62 D16 0.09563 -0.09563 0.000001000.00000 63 D17 -0.03216 0.03216 0.000001000.00000 64 D18 0.09844 -0.09844 0.000001000.00000 65 D19 0.05764 -0.05764 0.000001000.00000 66 D20 -0.05609 0.05609 0.000001000.00000 67 D21 -0.05748 0.05748 0.000001000.00000 68 D22 0.00242 -0.00242 0.000001000.00000 69 D23 0.00103 -0.00103 0.000001000.00000 70 D24 -0.08311 0.08311 0.000001000.00000 71 D25 -0.08449 0.08449 0.000001000.00000 72 D26 0.00219 -0.00219 0.000001000.00000 73 D27 -0.06004 0.06004 0.000001000.00000 74 D28 0.00375 -0.00375 0.000001000.00000 75 D29 -0.05848 0.05848 0.000001000.00000 76 D30 0.04281 -0.04281 0.000001000.00000 77 D31 0.04720 -0.04720 0.000001000.00000 78 D32 0.07483 -0.07483 0.000001000.00000 79 D33 0.03867 -0.03867 0.000001000.00000 80 D34 -0.01665 0.01665 0.000001000.00000 81 D35 0.19714 -0.19714 0.000001000.00000 82 D36 0.16098 -0.16098 0.000001000.00000 83 D37 0.10567 -0.10567 0.000001000.00000 84 D38 0.14408 -0.14408 0.000001000.00000 85 D39 0.10792 -0.10792 0.000001000.00000 86 D40 0.05260 -0.05260 0.000001000.00000 87 D41 -0.08244 0.08244 0.000001000.00000 88 D42 -0.08088 0.08088 0.000001000.00000 RFO step: Lambda0=2.400155829D-02 Lambda=-1.83332822D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.03613510 RMS(Int)= 0.00077937 Iteration 2 RMS(Cart)= 0.00083581 RMS(Int)= 0.00022957 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00022957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56431 -0.02756 0.00000 -0.00868 -0.00865 2.55566 R2 2.02866 -0.00079 0.00000 0.00100 0.00100 2.02966 R3 2.02845 -0.00200 0.00000 -0.00113 -0.00113 2.02732 R4 2.67340 -0.01400 0.00000 0.00443 0.00436 2.67775 R5 2.03423 -0.00088 0.00000 -0.00016 -0.00016 2.03407 R6 4.03797 0.01495 0.00000 0.04562 0.04563 4.08360 R7 2.02602 -0.00142 0.00000 -0.00007 -0.00007 2.02595 R8 2.02877 -0.00085 0.00000 -0.00046 -0.00046 2.02831 R9 2.68439 -0.00992 0.00000 0.01465 0.01472 2.69911 R10 2.03017 -0.00142 0.00000 -0.00116 -0.00116 2.02901 R11 2.02396 -0.00110 0.00000 0.00046 0.00046 2.02442 R12 2.57520 -0.03102 0.00000 -0.01429 -0.01433 2.56087 R13 2.03054 -0.00125 0.00000 -0.00061 -0.00061 2.02992 R14 2.02920 -0.00218 0.00000 -0.00012 -0.00012 2.02909 R15 2.02705 -0.00103 0.00000 0.00029 0.00029 2.02734 R16 4.55541 0.04353 0.00000 -0.12057 -0.12057 4.43484 A1 2.04724 0.00247 0.00000 -0.04020 -0.04052 2.00673 A2 2.17064 -0.00106 0.00000 0.02736 0.02747 2.19811 A3 2.06490 -0.00120 0.00000 0.01343 0.01342 2.07831 A4 2.22878 -0.00128 0.00000 0.00182 0.00139 2.23018 A5 2.03464 0.00075 0.00000 0.00023 0.00028 2.03492 A6 2.01966 0.00036 0.00000 -0.00242 -0.00238 2.01727 A7 1.62902 0.01092 0.00000 -0.00525 -0.00553 1.62348 A8 2.12474 -0.00383 0.00000 0.00259 0.00240 2.12714 A9 2.10870 0.00006 0.00000 0.00026 -0.00002 2.10867 A10 1.55028 0.01295 0.00000 0.03998 0.04002 1.59030 A11 1.66605 -0.00611 0.00000 0.01236 0.01248 1.67852 A12 2.03951 0.00098 0.00000 -0.00995 -0.01065 2.02886 A13 1.67305 0.01328 0.00000 0.00186 0.00179 1.67484 A14 1.52279 0.00149 0.00000 0.02091 0.02058 1.54337 A15 1.66187 0.00436 0.00000 0.02669 0.02705 1.68892 A16 2.04667 0.00096 0.00000 0.03903 0.03886 2.08553 A17 2.18116 -0.00525 0.00000 -0.03760 -0.03796 2.14320 A18 2.04166 0.00086 0.00000 -0.00957 -0.01021 2.03146 A19 2.10105 -0.00014 0.00000 -0.01091 -0.01075 2.09030 A20 2.08271 0.00016 0.00000 0.00177 0.00153 2.08424 A21 2.09885 -0.00045 0.00000 0.00827 0.00802 2.10687 A22 2.11316 -0.00197 0.00000 0.00552 0.00533 2.11849 A23 2.10582 0.00307 0.00000 -0.01803 -0.01801 2.08781 A24 2.06412 -0.00101 0.00000 0.01275 0.01275 2.07686 A25 1.49228 0.00802 0.00000 0.03567 0.03561 1.52789 A26 1.66744 0.00510 0.00000 0.00681 0.00780 1.67524 A27 1.53326 -0.00616 0.00000 -0.02087 -0.02115 1.51211 A28 1.60973 0.00532 0.00000 0.02424 0.02399 1.63372 A29 1.50875 -0.00761 0.00000 0.00595 0.00599 1.51474 A30 1.58077 0.00882 0.00000 -0.01254 -0.01226 1.56851 D1 3.11784 -0.00705 0.00000 -0.01185 -0.01234 3.10550 D2 -0.00752 0.00603 0.00000 0.01751 0.01710 0.00959 D3 0.00747 -0.01501 0.00000 -0.03484 -0.03498 -0.02751 D4 -3.11789 -0.00193 0.00000 -0.00547 -0.00554 -3.12343 D5 -1.63753 0.01908 0.00000 0.03591 0.03591 -1.60162 D6 3.06297 -0.00269 0.00000 -0.00810 -0.00802 3.05495 D7 0.07949 0.01860 0.00000 0.04724 0.04717 0.12666 D8 1.48795 0.00610 0.00000 0.00678 0.00674 1.49469 D9 -0.09474 -0.01567 0.00000 -0.03723 -0.03719 -0.13193 D10 -3.07822 0.00562 0.00000 0.01811 0.01800 -3.06022 D11 0.02425 0.00109 0.00000 0.01873 0.01846 0.04271 D12 2.06868 0.00218 0.00000 0.05986 0.05956 2.12824 D13 -2.17506 0.00313 0.00000 0.05167 0.05161 -2.12345 D14 2.14877 -0.00189 0.00000 0.02350 0.02328 2.17204 D15 -2.08999 -0.00081 0.00000 0.06462 0.06438 -2.02561 D16 -0.05054 0.00014 0.00000 0.05644 0.05642 0.00588 D17 -2.09469 0.00019 0.00000 0.01768 0.01775 -2.07695 D18 -0.05027 0.00128 0.00000 0.05880 0.05885 0.00858 D19 1.98918 0.00223 0.00000 0.05062 0.05089 2.04007 D20 1.43981 -0.01293 0.00000 -0.03872 -0.03862 1.40119 D21 -1.66547 0.00071 0.00000 -0.01143 -0.01133 -1.67679 D22 -0.12960 -0.02156 0.00000 -0.06728 -0.06739 -0.19699 D23 3.04830 -0.00791 0.00000 -0.03999 -0.04010 3.00821 D24 -3.08819 0.00096 0.00000 -0.01303 -0.01323 -3.10142 D25 0.08971 0.01460 0.00000 0.01426 0.01406 0.10378 D26 0.02126 0.01577 0.00000 0.02156 0.02159 0.04285 D27 -3.10604 0.00786 0.00000 0.00125 0.00143 -3.10461 D28 3.12620 0.00201 0.00000 -0.00613 -0.00620 3.12000 D29 -0.00110 -0.00590 0.00000 -0.02644 -0.02637 -0.02747 D30 1.47868 -0.01680 0.00000 -0.03954 -0.03923 1.43945 D31 -1.64668 -0.00371 0.00000 -0.01017 -0.00979 -1.65647 D32 0.13536 -0.00190 0.00000 0.03119 0.03148 0.16684 D33 -1.97659 0.00039 0.00000 0.02680 0.02691 -1.94968 D34 2.24212 0.00181 0.00000 0.01334 0.01350 2.25562 D35 -1.90732 -0.00474 0.00000 0.06942 0.06942 -1.83791 D36 2.26391 -0.00245 0.00000 0.06503 0.06485 2.32876 D37 0.19943 -0.00103 0.00000 0.05157 0.05144 0.25087 D38 2.31219 -0.00302 0.00000 0.05774 0.05781 2.37000 D39 0.20024 -0.00073 0.00000 0.05335 0.05324 0.25348 D40 -1.86424 0.00069 0.00000 0.03988 0.03983 -1.82441 D41 -1.50054 0.02147 0.00000 -0.00002 -0.00008 -1.50062 D42 1.60440 0.00771 0.00000 -0.02770 -0.02787 1.57653 Item Value Threshold Converged? Maximum Force 0.043527 0.000450 NO RMS Force 0.009847 0.000300 NO Maximum Displacement 0.114490 0.001800 NO RMS Displacement 0.036106 0.001200 NO Predicted change in Energy=-1.656373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252800 3.566087 -1.295920 2 6 0 2.208480 4.056053 -0.036180 3 6 0 2.319528 3.336563 1.179514 4 6 0 0.182691 3.059494 1.343375 5 6 0 -0.145045 3.700637 0.109847 6 6 0 -0.017350 3.021676 -1.055978 7 1 0 2.111637 4.295568 -2.071490 8 1 0 2.029345 5.112703 0.063812 9 1 0 -0.433907 4.735253 0.113419 10 1 0 0.289734 1.992921 -1.073133 11 1 0 -0.231426 3.516030 -1.983734 12 1 0 2.405274 2.539423 -1.567273 13 1 0 2.349323 3.831890 2.129846 14 1 0 2.571550 2.293233 1.179956 15 1 0 0.351187 1.999215 1.359571 16 1 0 0.065972 3.537736 2.294845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352397 0.000000 3 C 2.486948 1.417007 0.000000 4 C 3.392325 2.645774 2.160947 0.000000 5 C 2.782795 2.384685 2.711246 1.428309 0.000000 6 C 2.346814 2.657864 3.249243 2.407975 1.355154 7 H 1.074047 2.051642 3.395870 4.112179 3.194494 8 H 2.071430 1.076382 2.117468 3.043531 2.593072 9 H 3.251397 2.732380 3.267154 2.168214 1.074190 10 H 2.525493 3.002227 3.316603 2.643586 2.122444 11 H 2.578172 3.168238 4.067643 3.383722 2.103480 12 H 1.072810 2.164057 2.861403 3.698949 3.265774 13 H 3.437418 2.182144 1.072086 2.430931 3.212397 14 H 2.802092 2.172174 1.073337 2.514062 3.241266 15 H 3.622548 3.102940 2.386480 1.073706 2.168615 16 H 4.204356 3.208218 2.522489 1.071276 2.201199 6 7 8 9 10 6 C 0.000000 7 H 2.680793 0.000000 8 H 3.132935 2.287792 0.000000 9 H 2.115976 3.383334 2.492497 0.000000 10 H 1.073746 3.101327 3.748590 3.074401 0.000000 11 H 1.072821 2.470896 3.442803 2.434247 1.849503 12 H 2.522518 1.850542 3.069778 3.963250 2.240167 13 H 4.050563 4.233523 2.451809 3.553648 4.228805 14 H 3.497490 3.846136 3.080450 4.016682 3.220758 15 H 2.648797 4.488274 3.766831 3.107277 2.433489 16 H 3.391353 4.880977 3.363460 2.538216 3.712115 11 12 13 14 15 11 H 0.000000 12 H 2.842427 0.000000 13 H 4.866372 3.916924 0.000000 14 H 4.400096 2.763246 1.821851 0.000000 15 H 3.717238 3.616285 2.818611 2.246936 0.000000 16 H 4.288957 4.624384 2.308126 3.011592 1.822946 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.735340 -0.139479 0.134395 2 6 0 0.886323 0.748051 -0.431677 3 6 0 -0.010820 1.629208 0.221474 4 6 0 -1.638888 0.210247 0.146419 5 6 0 -0.890129 -0.842538 -0.462736 6 6 0 -0.079535 -1.618428 0.297116 7 1 0 2.300981 -0.732325 -0.559983 8 1 0 0.854883 0.766041 -1.507448 9 1 0 -0.931978 -0.971553 -1.528329 10 1 0 -0.014617 -1.485620 1.360638 11 1 0 0.507777 -2.386410 -0.167872 12 1 0 1.874674 -0.294530 1.186758 13 1 0 -0.588482 2.352453 -0.319441 14 1 0 0.001510 1.734314 1.289582 15 1 0 -1.697774 0.266018 1.217058 16 1 0 -2.320720 0.829247 -0.400917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4115496 3.9389147 2.4580549 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0565253049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.567361372 A.U. after 14 cycles Convg = 0.9871D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003234053 0.017181199 0.018302324 2 6 0.080710581 -0.003737177 0.002696338 3 6 -0.052093907 -0.000119654 -0.009792489 4 6 0.046490359 0.016781500 -0.019906922 5 6 -0.059637579 -0.048321303 0.010293285 6 6 -0.010561784 0.023681863 0.011814145 7 1 0.003282996 -0.007385872 -0.006784131 8 1 -0.002087989 -0.001209360 0.000047884 9 1 0.002233759 -0.000876679 -0.000221454 10 1 -0.007924136 0.000498183 -0.000672395 11 1 -0.002862955 -0.005906914 -0.001527039 12 1 0.008150530 0.003172471 0.003049749 13 1 0.012341324 0.004420780 -0.003757688 14 1 0.008071684 0.002197738 -0.002118724 15 1 -0.014134591 -0.000795287 0.000022941 16 1 -0.008744240 0.000418512 -0.001445825 ------------------------------------------------------------------- Cartesian Forces: Max 0.080710581 RMS 0.020661853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045609280 RMS 0.009267003 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- -0.00490 -0.00914 0.00397 0.01005 0.01291 Eigenvalues --- 0.02136 0.02316 0.03043 0.03106 0.03540 Eigenvalues --- 0.03671 0.03887 0.04210 0.04767 0.05379 Eigenvalues --- 0.06055 0.06187 0.06254 0.06579 0.06808 Eigenvalues --- 0.07058 0.07812 0.11614 0.13400 0.14476 Eigenvalues --- 0.15130 0.16366 0.21248 0.34716 0.38802 Eigenvalues --- 0.39460 0.39479 0.39634 0.39911 0.40087 Eigenvalues --- 0.40177 0.40239 0.40506 0.40663 0.43227 Eigenvalues --- 0.45010 0.554081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 -0.01685 -0.00137 -0.00107 0.03418 0.00002 R6 R7 R8 R9 R10 1 -0.51842 0.00174 0.00145 0.01153 0.00144 R11 R12 R13 R14 R15 1 0.00176 -0.02609 0.00008 -0.00110 -0.00133 R16 A1 A2 A3 A4 1 0.60412 0.13028 -0.07861 -0.05207 -0.06128 A5 A6 A7 A8 A9 1 0.03428 0.02716 0.12231 0.00246 0.01653 A10 A11 A12 A13 A14 1 -0.04905 -0.00345 -0.03447 0.08897 0.00275 A15 A16 A17 A18 A19 1 -0.03789 0.05352 0.04754 -0.11506 0.05429 A20 A21 A22 A23 A24 1 -0.03037 -0.02409 -0.03796 0.08876 -0.05045 A25 A26 A27 A28 A29 1 -0.08106 0.03709 -0.00769 -0.12614 -0.00422 A30 D1 D2 D3 D4 1 0.06871 -0.04724 -0.05265 0.00892 0.00351 D5 D6 D7 D8 D9 1 -0.05991 -0.07875 0.01339 -0.05436 -0.07319 D10 D11 D12 D13 D14 1 0.01894 0.06958 0.12615 0.00949 0.07525 D15 D16 D17 D18 D19 1 0.13181 0.01516 0.03381 0.09037 -0.02628 D20 D21 D22 D23 D24 1 0.04794 0.05185 -0.01225 -0.00834 0.07412 D25 D26 D27 D28 D29 1 0.07803 -0.00720 0.06177 -0.01134 0.05763 D30 D31 D32 D33 D34 1 -0.05074 -0.05615 -0.07542 -0.04065 0.01426 D35 D36 D37 D38 D39 1 -0.19871 -0.16394 -0.10902 -0.14533 -0.11056 D40 D41 D42 1 -0.05565 0.07626 0.07212 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.01685 -0.01685 0.03209 -0.00490 2 R2 0.00137 -0.00137 -0.00320 -0.00914 3 R3 0.00107 -0.00107 -0.00004 0.00397 4 R4 -0.03418 0.03418 0.01097 0.01005 5 R5 -0.00002 0.00002 -0.00703 0.01291 6 R6 0.51842 -0.51842 0.00080 0.02136 7 R7 -0.00174 0.00174 -0.00177 0.02316 8 R8 -0.00145 0.00145 0.00000 0.03043 9 R9 -0.01153 0.01153 0.00050 0.03106 10 R10 -0.00144 0.00144 -0.00008 0.03540 11 R11 -0.00176 0.00176 0.00424 0.03671 12 R12 0.02609 -0.02609 0.00040 0.03887 13 R13 -0.00008 0.00008 -0.00137 0.04210 14 R14 0.00110 -0.00110 0.00000 0.04767 15 R15 0.00133 -0.00133 0.00217 0.05379 16 R16 -0.60412 0.60412 -0.00172 0.06055 17 A1 -0.13028 0.13028 0.00258 0.06187 18 A2 0.07861 -0.07861 -0.00265 0.06254 19 A3 0.05207 -0.05207 -0.00104 0.06579 20 A4 0.06128 -0.06128 -0.00233 0.06808 21 A5 -0.03428 0.03428 0.00112 0.07058 22 A6 -0.02716 0.02716 0.00101 0.07812 23 A7 -0.12231 0.12231 -0.00384 0.11614 24 A8 -0.00246 0.00246 -0.00204 0.13400 25 A9 -0.01653 0.01653 -0.00715 0.14476 26 A10 0.04905 -0.04905 -0.00234 0.15130 27 A11 0.00345 -0.00345 0.02690 0.16366 28 A12 0.03447 -0.03447 0.01265 0.21248 29 A13 -0.08897 0.08897 0.00175 0.34716 30 A14 -0.00275 0.00275 -0.00018 0.38802 31 A15 0.03789 -0.03789 -0.00065 0.39460 32 A16 -0.05352 0.05352 0.00040 0.39479 33 A17 -0.04754 0.04754 -0.00032 0.39634 34 A18 0.11506 -0.11506 -0.00132 0.39911 35 A19 -0.05429 0.05429 0.00027 0.40087 36 A20 0.03037 -0.03037 -0.00080 0.40177 37 A21 0.02409 -0.02409 -0.00015 0.40239 38 A22 0.03796 -0.03796 -0.00042 0.40506 39 A23 -0.08876 0.08876 -0.00019 0.40663 40 A24 0.05045 -0.05045 -0.00180 0.43227 41 A25 0.08106 -0.08106 -0.00034 0.45010 42 A26 -0.03709 0.03709 -0.02072 0.55408 43 A27 0.00769 -0.00769 0.000001000.00000 44 A28 0.12614 -0.12614 0.000001000.00000 45 A29 0.00422 -0.00422 0.000001000.00000 46 A30 -0.06871 0.06871 0.000001000.00000 47 D1 0.04724 -0.04724 0.000001000.00000 48 D2 0.05265 -0.05265 0.000001000.00000 49 D3 -0.00892 0.00892 0.000001000.00000 50 D4 -0.00351 0.00351 0.000001000.00000 51 D5 0.05991 -0.05991 0.000001000.00000 52 D6 0.07875 -0.07875 0.000001000.00000 53 D7 -0.01339 0.01339 0.000001000.00000 54 D8 0.05436 -0.05436 0.000001000.00000 55 D9 0.07319 -0.07319 0.000001000.00000 56 D10 -0.01894 0.01894 0.000001000.00000 57 D11 -0.06958 0.06958 0.000001000.00000 58 D12 -0.12615 0.12615 0.000001000.00000 59 D13 -0.00949 0.00949 0.000001000.00000 60 D14 -0.07525 0.07525 0.000001000.00000 61 D15 -0.13181 0.13181 0.000001000.00000 62 D16 -0.01516 0.01516 0.000001000.00000 63 D17 -0.03381 0.03381 0.000001000.00000 64 D18 -0.09037 0.09037 0.000001000.00000 65 D19 0.02628 -0.02628 0.000001000.00000 66 D20 -0.04794 0.04794 0.000001000.00000 67 D21 -0.05185 0.05185 0.000001000.00000 68 D22 0.01225 -0.01225 0.000001000.00000 69 D23 0.00834 -0.00834 0.000001000.00000 70 D24 -0.07412 0.07412 0.000001000.00000 71 D25 -0.07803 0.07803 0.000001000.00000 72 D26 0.00720 -0.00720 0.000001000.00000 73 D27 -0.06177 0.06177 0.000001000.00000 74 D28 0.01134 -0.01134 0.000001000.00000 75 D29 -0.05763 0.05763 0.000001000.00000 76 D30 0.05074 -0.05074 0.000001000.00000 77 D31 0.05615 -0.05615 0.000001000.00000 78 D32 0.07542 -0.07542 0.000001000.00000 79 D33 0.04065 -0.04065 0.000001000.00000 80 D34 -0.01426 0.01426 0.000001000.00000 81 D35 0.19871 -0.19871 0.000001000.00000 82 D36 0.16394 -0.16394 0.000001000.00000 83 D37 0.10902 -0.10902 0.000001000.00000 84 D38 0.14533 -0.14533 0.000001000.00000 85 D39 0.11056 -0.11056 0.000001000.00000 86 D40 0.05565 -0.05565 0.000001000.00000 87 D41 -0.07626 0.07626 0.000001000.00000 88 D42 -0.07212 0.07212 0.000001000.00000 RFO step: Lambda0=2.972778846D-02 Lambda=-1.51394812D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.250 Iteration 1 RMS(Cart)= 0.03457271 RMS(Int)= 0.00080585 Iteration 2 RMS(Cart)= 0.00088474 RMS(Int)= 0.00024384 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00024384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55566 -0.01690 0.00000 -0.00349 -0.00368 2.55198 R2 2.02966 -0.00055 0.00000 0.00097 0.00097 2.03062 R3 2.02732 -0.00265 0.00000 -0.00089 -0.00089 2.02643 R4 2.67775 -0.01951 0.00000 0.00074 0.00046 2.67822 R5 2.03407 -0.00084 0.00000 0.00004 0.00004 2.03410 R6 4.08360 0.01067 0.00000 0.07052 0.07049 4.15409 R7 2.02595 -0.00095 0.00000 -0.00039 -0.00039 2.02556 R8 2.02831 -0.00024 0.00000 -0.00061 -0.00061 2.02770 R9 2.69911 -0.01821 0.00000 0.01066 0.01094 2.71005 R10 2.02901 -0.00143 0.00000 -0.00085 -0.00085 2.02816 R11 2.02442 -0.00014 0.00000 -0.00070 -0.00070 2.02371 R12 2.56087 -0.01913 0.00000 -0.00188 -0.00173 2.55914 R13 2.02992 -0.00145 0.00000 -0.00084 -0.00084 2.02909 R14 2.02909 -0.00273 0.00000 -0.00035 -0.00035 2.02874 R15 2.02734 -0.00083 0.00000 0.00021 0.00021 2.02755 R16 4.43484 0.04561 0.00000 -0.14034 -0.14029 4.29455 A1 2.00673 0.00494 0.00000 -0.03734 -0.03761 1.96912 A2 2.19811 -0.00251 0.00000 0.02661 0.02657 2.22468 A3 2.07831 -0.00237 0.00000 0.01094 0.01090 2.08921 A4 2.23018 -0.00183 0.00000 0.01641 0.01620 2.24638 A5 2.03492 0.00085 0.00000 -0.00779 -0.00786 2.02706 A6 2.01727 0.00052 0.00000 -0.00971 -0.00979 2.00748 A7 1.62348 0.01117 0.00000 -0.01046 -0.01091 1.61258 A8 2.12714 -0.00415 0.00000 -0.01449 -0.01465 2.11249 A9 2.10867 -0.00050 0.00000 -0.00869 -0.00881 2.09986 A10 1.59030 0.00973 0.00000 0.04248 0.04273 1.63303 A11 1.67852 -0.00642 0.00000 0.01044 0.01057 1.68910 A12 2.02886 0.00156 0.00000 0.01463 0.01387 2.04273 A13 1.67484 0.01338 0.00000 0.00422 0.00479 1.67963 A14 1.54337 -0.00066 0.00000 0.02531 0.02546 1.56883 A15 1.68892 0.00302 0.00000 0.02388 0.02392 1.71284 A16 2.08553 -0.00222 0.00000 -0.03439 -0.03483 2.05070 A17 2.14320 -0.00298 0.00000 -0.01941 -0.01990 2.12330 A18 2.03146 0.00149 0.00000 0.04195 0.04101 2.07246 A19 2.09030 0.00082 0.00000 -0.03009 -0.03007 2.06023 A20 2.08424 -0.00091 0.00000 0.01318 0.01296 2.09720 A21 2.10687 -0.00065 0.00000 0.01519 0.01496 2.12183 A22 2.11849 -0.00341 0.00000 0.00020 -0.00021 2.11828 A23 2.08781 0.00535 0.00000 -0.01319 -0.01330 2.07452 A24 2.07686 -0.00199 0.00000 0.01279 0.01265 2.08952 A25 1.52789 0.00712 0.00000 0.02772 0.02744 1.55533 A26 1.67524 0.00585 0.00000 0.00426 0.00498 1.68022 A27 1.51211 -0.00554 0.00000 -0.00458 -0.00489 1.50722 A28 1.63372 0.00450 0.00000 0.04548 0.04592 1.67964 A29 1.51474 -0.00647 0.00000 -0.00322 -0.00322 1.51152 A30 1.56851 0.00934 0.00000 -0.00827 -0.00817 1.56034 D1 3.10550 -0.00701 0.00000 -0.00724 -0.00763 3.09787 D2 0.00959 0.00583 0.00000 0.02360 0.02331 0.03289 D3 -0.02751 -0.01542 0.00000 -0.03622 -0.03640 -0.06391 D4 -3.12343 -0.00258 0.00000 -0.00539 -0.00545 -3.12888 D5 -1.60162 0.01738 0.00000 0.04355 0.04354 -1.55808 D6 3.05495 -0.00073 0.00000 0.00119 0.00140 3.05635 D7 0.12666 0.01662 0.00000 0.04812 0.04805 0.17471 D8 1.49469 0.00467 0.00000 0.01301 0.01293 1.50762 D9 -0.13193 -0.01345 0.00000 -0.02935 -0.02922 -0.16115 D10 -3.06022 0.00391 0.00000 0.01758 0.01743 -3.04279 D11 0.04271 0.00254 0.00000 -0.01888 -0.01893 0.02378 D12 2.12824 0.00061 0.00000 -0.05072 -0.05090 2.07734 D13 -2.12345 0.00212 0.00000 -0.00477 -0.00467 -2.12812 D14 2.17204 -0.00027 0.00000 -0.03084 -0.03103 2.14101 D15 -2.02561 -0.00220 0.00000 -0.06267 -0.06300 -2.08861 D16 0.00588 -0.00069 0.00000 -0.01673 -0.01677 -0.01088 D17 -2.07695 0.00209 0.00000 -0.00974 -0.00955 -2.08650 D18 0.00858 0.00016 0.00000 -0.04158 -0.04152 -0.03294 D19 2.04007 0.00167 0.00000 0.00437 0.00472 2.04479 D20 1.40119 -0.01277 0.00000 -0.03962 -0.03962 1.36157 D21 -1.67679 0.00045 0.00000 -0.00950 -0.00961 -1.68641 D22 -0.19699 -0.01935 0.00000 -0.06713 -0.06691 -0.26390 D23 3.00821 -0.00613 0.00000 -0.03701 -0.03690 2.97130 D24 -3.10142 -0.00071 0.00000 -0.01248 -0.01252 -3.11394 D25 0.10378 0.01251 0.00000 0.01764 0.01749 0.12126 D26 0.04285 0.01580 0.00000 0.03595 0.03591 0.07876 D27 -3.10461 0.00703 0.00000 -0.00331 -0.00329 -3.10790 D28 3.12000 0.00240 0.00000 0.00533 0.00535 3.12534 D29 -0.02747 -0.00637 0.00000 -0.03393 -0.03385 -0.06132 D30 1.43945 -0.01677 0.00000 -0.02474 -0.02460 1.41485 D31 -1.65647 -0.00394 0.00000 0.00610 0.00634 -1.65012 D32 0.16684 -0.00218 0.00000 0.03056 0.03049 0.19733 D33 -1.94968 0.00162 0.00000 0.03174 0.03162 -1.91806 D34 2.25562 0.00401 0.00000 0.01827 0.01824 2.27385 D35 -1.83791 -0.00783 0.00000 0.06546 0.06538 -1.77253 D36 2.32876 -0.00404 0.00000 0.06663 0.06651 2.39526 D37 0.25087 -0.00165 0.00000 0.05316 0.05312 0.30400 D38 2.37000 -0.00491 0.00000 0.05489 0.05490 2.42490 D39 0.25348 -0.00112 0.00000 0.05607 0.05603 0.30951 D40 -1.82441 0.00127 0.00000 0.04260 0.04265 -1.78176 D41 -1.50062 0.02081 0.00000 0.01205 0.01175 -1.48887 D42 1.57653 0.00740 0.00000 -0.01857 -0.01881 1.55772 Item Value Threshold Converged? Maximum Force 0.045609 0.000450 NO RMS Force 0.009267 0.000300 NO Maximum Displacement 0.110592 0.001800 NO RMS Displacement 0.034602 0.001200 NO Predicted change in Energy= 1.005826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.219007 3.551702 -1.295526 2 6 0 2.223652 4.040471 -0.036640 3 6 0 2.340995 3.335653 1.187314 4 6 0 0.165946 3.057041 1.341720 5 6 0 -0.162714 3.709956 0.107896 6 6 0 0.022900 3.023669 -1.044720 7 1 0 2.072256 4.314329 -2.038184 8 1 0 2.052149 5.098538 0.061942 9 1 0 -0.461753 4.741220 0.106229 10 1 0 0.336199 1.996851 -1.039468 11 1 0 -0.189006 3.510387 -1.977130 12 1 0 2.358614 2.533102 -1.600286 13 1 0 2.407846 3.857370 2.121265 14 1 0 2.602490 2.294994 1.190082 15 1 0 0.302719 1.992798 1.318059 16 1 0 0.018496 3.536401 2.287926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350448 0.000000 3 C 2.495206 1.417251 0.000000 4 C 3.378582 2.664801 2.198250 0.000000 5 C 2.768978 2.413478 2.752054 1.434098 0.000000 6 C 2.272578 2.625532 3.233090 2.390956 1.354240 7 H 1.074559 2.025857 3.381400 4.079037 3.156901 8 H 2.064767 1.076400 2.111316 3.059951 2.614554 9 H 3.250592 2.779004 3.316588 2.181033 1.073747 10 H 2.455217 2.957114 3.281791 2.612095 2.121341 11 H 2.502962 3.141243 4.055260 3.368423 2.094720 12 H 1.072341 2.176089 2.900881 3.706440 3.264960 13 H 3.435631 2.173479 1.071878 2.504862 3.268512 14 H 2.811516 2.166807 1.073014 2.557431 3.289316 15 H 3.596272 3.117396 2.444365 1.073256 2.151686 16 H 4.205189 3.243518 2.577916 1.070903 2.194422 6 7 8 9 10 6 C 0.000000 7 H 2.617754 0.000000 8 H 3.106064 2.241856 0.000000 9 H 2.123571 3.346931 2.539555 0.000000 10 H 1.073563 3.063010 3.711879 3.079108 0.000000 11 H 1.072934 2.400699 3.420937 2.435102 1.856298 12 H 2.450483 1.856481 3.072195 3.967675 2.166158 13 H 4.050492 4.197911 2.430603 3.616098 4.212302 14 H 3.489927 3.844550 3.071715 4.067966 3.193095 15 H 2.593013 4.448049 3.779412 3.099480 2.357768 16 H 3.371860 4.851632 3.395736 2.538115 3.680040 11 12 13 14 15 11 H 0.000000 12 H 2.754535 0.000000 13 H 4.864245 3.950450 0.000000 14 H 4.393274 2.811108 1.829210 0.000000 15 H 3.661030 3.610453 2.924608 2.323068 0.000000 16 H 4.270179 4.647683 2.416567 3.069752 1.845030 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700093 -0.256393 0.130953 2 6 0 0.931976 0.705349 -0.424708 3 6 0 0.088503 1.646635 0.216491 4 6 0 -1.634984 0.283590 0.153219 5 6 0 -0.946012 -0.809956 -0.468159 6 6 0 -0.141140 -1.577077 0.304934 7 1 0 2.207757 -0.858534 -0.600060 8 1 0 0.901432 0.725341 -1.500489 9 1 0 -1.005793 -0.951236 -1.530891 10 1 0 -0.072750 -1.423310 1.365224 11 1 0 0.404959 -2.379383 -0.152524 12 1 0 1.851932 -0.447764 1.175097 13 1 0 -0.411294 2.412096 -0.343147 14 1 0 0.118891 1.762961 1.282748 15 1 0 -1.680881 0.295248 1.225430 16 1 0 -2.304860 0.911690 -0.397771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4228617 3.9427376 2.4645757 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1747105870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.566256000 A.U. after 14 cycles Convg = 0.6080D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005013946 0.018389769 0.011735242 2 6 0.077908536 -0.006052041 0.018071956 3 6 -0.046030781 0.003581907 -0.018643490 4 6 0.034615162 0.024710109 -0.029243636 5 6 -0.050326157 -0.051593188 0.024864962 6 6 -0.011745289 0.025263533 0.002758252 7 1 0.003964621 -0.009700731 -0.010102835 8 1 -0.002010706 -0.000943541 -0.000134612 9 1 0.002376516 -0.000988422 -0.000481815 10 1 -0.009490658 0.000544870 -0.001241452 11 1 -0.003723526 -0.008260091 -0.002686310 12 1 0.010188507 0.003641366 0.003616808 13 1 0.008404193 0.002295465 -0.002756225 14 1 0.005901301 0.001298402 -0.000421428 15 1 -0.009512146 0.000182607 0.004320393 16 1 -0.005505628 -0.002370015 0.000344189 ------------------------------------------------------------------- Cartesian Forces: Max 0.077908536 RMS 0.020142391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046078472 RMS 0.009089354 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 --- -0.06633 0.00301 0.00595 0.01391 0.01547 Eigenvalues --- 0.02180 0.02370 0.03046 0.03132 0.03535 Eigenvalues --- 0.03867 0.04205 0.04448 0.05364 0.06050 Eigenvalues --- 0.06167 0.06204 0.06363 0.06574 0.07016 Eigenvalues --- 0.07064 0.07792 0.11679 0.13315 0.14657 Eigenvalues --- 0.15079 0.16384 0.21226 0.35903 0.38800 Eigenvalues --- 0.39458 0.39479 0.39634 0.39911 0.40087 Eigenvalues --- 0.40179 0.40239 0.40507 0.40663 0.43207 Eigenvalues --- 0.44972 0.553711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12901 -0.00292 -0.00151 -0.16603 -0.00032 R6 R7 R8 R9 R10 1 0.58612 0.00046 0.00184 -0.15723 -0.00049 R11 R12 R13 R14 R15 1 0.00124 0.13412 0.00025 -0.00262 -0.00202 R16 A1 A2 A3 A4 1 -0.49296 0.00131 -0.01442 0.01027 -0.00206 A5 A6 A7 A8 A9 1 -0.02217 0.02303 -0.11676 0.02822 0.03549 A10 A11 A12 A13 A14 1 -0.07147 -0.05290 -0.00222 -0.07248 -0.13337 A15 A16 A17 A18 A19 1 -0.02850 0.03857 0.02770 0.00065 -0.00545 A20 A21 A22 A23 A24 1 0.02489 -0.01994 -0.01599 -0.00327 0.01218 A25 A26 A27 A28 A29 1 0.09741 -0.01590 0.05253 0.11007 0.03730 A30 D1 D2 D3 D4 1 0.01054 0.08485 0.10412 -0.08171 -0.06244 D5 D6 D7 D8 D9 1 0.04727 0.19921 -0.07952 0.02654 0.17848 D10 D11 D12 D13 D14 1 -0.10025 -0.01469 0.00387 -0.01935 -0.00399 D15 D16 D17 D18 D19 1 0.01456 -0.00865 -0.02524 -0.00669 -0.02990 D20 D21 D22 D23 D24 1 -0.07070 -0.06370 0.11367 0.12067 -0.14565 D25 D26 D27 D28 D29 1 -0.13865 0.07509 -0.10712 0.07053 -0.11168 D30 D31 D32 D33 D34 1 0.06098 0.08025 0.01202 0.02503 0.01532 D35 D36 D37 D38 D39 1 0.00019 0.01321 0.00349 -0.01506 -0.00204 D40 D41 D42 1 -0.01176 -0.03413 -0.03869 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02806 0.12901 -0.01714 -0.06633 2 R2 0.00142 -0.00292 -0.00006 0.00301 3 R3 0.00112 -0.00151 -0.01158 0.00595 4 R4 -0.04106 -0.16603 -0.00597 0.01391 5 R5 -0.00001 -0.00032 -0.02026 0.01547 6 R6 0.53070 0.58612 0.00139 0.02180 7 R7 -0.00168 0.00046 -0.00482 0.02370 8 R8 -0.00140 0.00184 0.00059 0.03046 9 R9 -0.00537 -0.15723 0.00293 0.03132 10 R10 -0.00140 -0.00049 -0.00058 0.03535 11 R11 -0.00170 0.00124 0.00078 0.03867 12 R12 0.01161 0.13412 -0.00324 0.04205 13 R13 -0.00007 0.00025 0.00662 0.04448 14 R14 0.00114 -0.00262 0.00527 0.05364 15 R15 0.00139 -0.00202 -0.00252 0.06050 16 R16 -0.58921 -0.49296 -0.00124 0.06167 17 A1 -0.12888 0.00131 -0.00522 0.06204 18 A2 0.07725 -0.01442 -0.01361 0.06363 19 A3 0.05057 0.01027 -0.00199 0.06574 20 A4 0.03539 -0.00206 -0.00520 0.07016 21 A5 -0.01990 -0.02217 0.01607 0.07064 22 A6 -0.01577 0.02303 0.00037 0.07792 23 A7 -0.13016 -0.11676 -0.01021 0.11679 24 A8 0.03314 0.02822 -0.00410 0.13315 25 A9 0.03262 0.03549 0.01651 0.14657 26 A10 0.03933 -0.07147 -0.00460 0.15079 27 A11 0.00960 -0.05290 0.05361 0.16384 28 A12 -0.04404 -0.00222 0.02810 0.21226 29 A13 -0.08591 -0.07248 -0.01952 0.35903 30 A14 -0.02706 -0.13337 -0.00035 0.38800 31 A15 0.04400 -0.02850 -0.00176 0.39458 32 A16 0.12371 0.03857 0.00084 0.39479 33 A17 -0.06302 0.02770 -0.00071 0.39634 34 A18 -0.03889 0.00065 -0.00279 0.39911 35 A19 -0.03348 -0.00545 0.00032 0.40087 36 A20 0.02038 0.02489 -0.00264 0.40179 37 A21 0.01311 -0.01994 -0.00044 0.40239 38 A22 0.03281 -0.01599 0.00013 0.40507 39 A23 -0.08387 -0.00327 -0.00030 0.40663 40 A24 0.04852 0.01218 -0.00450 0.43207 41 A25 0.09540 0.09741 -0.00058 0.44972 42 A26 -0.02867 -0.01590 -0.03563 0.55371 43 A27 -0.00773 0.05253 0.000001000.00000 44 A28 0.10579 0.11007 0.000001000.00000 45 A29 0.01972 0.03730 0.000001000.00000 46 A30 -0.06470 0.01054 0.000001000.00000 47 D1 0.04504 0.08485 0.000001000.00000 48 D2 0.05064 0.10412 0.000001000.00000 49 D3 -0.01710 -0.08171 0.000001000.00000 50 D4 -0.01149 -0.06244 0.000001000.00000 51 D5 0.04548 0.04727 0.000001000.00000 52 D6 0.07529 0.19921 0.000001000.00000 53 D7 -0.01681 -0.07952 0.000001000.00000 54 D8 0.03975 0.02654 0.000001000.00000 55 D9 0.06956 0.17848 0.000001000.00000 56 D10 -0.02255 -0.10025 0.000001000.00000 57 D11 -0.01489 -0.01469 0.000001000.00000 58 D12 0.10170 0.00387 0.000001000.00000 59 D13 0.06130 -0.01935 0.000001000.00000 60 D14 0.00904 -0.00399 0.000001000.00000 61 D15 0.12564 0.01456 0.000001000.00000 62 D16 0.08524 -0.00865 0.000001000.00000 63 D17 -0.02783 -0.02524 0.000001000.00000 64 D18 0.08876 -0.00669 0.000001000.00000 65 D19 0.04836 -0.02990 0.000001000.00000 66 D20 -0.05984 -0.07070 0.000001000.00000 67 D21 -0.06056 -0.06370 0.000001000.00000 68 D22 -0.00087 0.11367 0.000001000.00000 69 D23 -0.00158 0.12067 0.000001000.00000 70 D24 -0.08010 -0.14565 0.000001000.00000 71 D25 -0.08082 -0.13865 0.000001000.00000 72 D26 0.00368 0.07509 0.000001000.00000 73 D27 -0.06062 -0.10712 0.000001000.00000 74 D28 0.00477 0.07053 0.000001000.00000 75 D29 -0.05953 -0.11168 0.000001000.00000 76 D30 0.04004 0.06098 0.000001000.00000 77 D31 0.04564 0.08025 0.000001000.00000 78 D32 0.08401 0.01202 0.000001000.00000 79 D33 0.04953 0.02503 0.000001000.00000 80 D34 -0.00303 0.01532 0.000001000.00000 81 D35 0.20381 0.00019 0.000001000.00000 82 D36 0.16933 0.01321 0.000001000.00000 83 D37 0.11677 0.00349 0.000001000.00000 84 D38 0.15332 -0.01506 0.000001000.00000 85 D39 0.11884 -0.00204 0.000001000.00000 86 D40 0.06628 -0.01176 0.000001000.00000 87 D41 -0.08749 -0.03413 0.000001000.00000 88 D42 -0.08640 -0.03869 0.000001000.00000 RFO step: Lambda0=4.168248659D-03 Lambda=-3.99686646D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.03320315 RMS(Int)= 0.00127835 Iteration 2 RMS(Cart)= 0.00112118 RMS(Int)= 0.00059823 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00059823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55198 -0.00642 0.00000 0.02154 0.02171 2.57368 R2 2.03062 -0.00044 0.00000 -0.00149 -0.00149 2.02913 R3 2.02643 -0.00316 0.00000 -0.00188 -0.00188 2.02455 R4 2.67822 -0.02566 0.00000 -0.04462 -0.04432 2.63390 R5 2.03410 -0.00062 0.00000 -0.00064 -0.00064 2.03346 R6 4.15409 0.00810 0.00000 0.06394 0.06396 4.21805 R7 2.02556 -0.00076 0.00000 0.00018 0.00018 2.02573 R8 2.02770 0.00018 0.00000 -0.00006 -0.00006 2.02764 R9 2.71005 -0.02500 0.00000 -0.04263 -0.04292 2.66713 R10 2.02816 -0.00149 0.00000 -0.00126 -0.00126 2.02690 R11 2.02371 0.00000 0.00000 0.00059 0.00059 2.02430 R12 2.55914 -0.00927 0.00000 0.01959 0.01947 2.57861 R13 2.02909 -0.00161 0.00000 -0.00033 -0.00033 2.02876 R14 2.02874 -0.00330 0.00000 -0.00185 -0.00185 2.02689 R15 2.02755 -0.00068 0.00000 -0.00156 -0.00156 2.02599 R16 4.29455 0.04608 0.00000 -0.01493 -0.01498 4.27957 A1 1.96912 0.00708 0.00000 0.03601 0.03424 2.00336 A2 2.22468 -0.00377 0.00000 -0.02522 -0.02688 2.19780 A3 2.08921 -0.00347 0.00000 -0.01253 -0.01356 2.07566 A4 2.24638 -0.00191 0.00000 -0.02896 -0.02927 2.21711 A5 2.02706 0.00055 0.00000 0.00791 0.00720 2.03425 A6 2.00748 0.00063 0.00000 0.01718 0.01650 2.02399 A7 1.61258 0.01068 0.00000 0.01906 0.02044 1.63302 A8 2.11249 -0.00437 0.00000 -0.00770 -0.00803 2.10447 A9 2.09986 0.00088 0.00000 0.00549 0.00553 2.10539 A10 1.63303 0.00680 0.00000 0.01095 0.01060 1.64364 A11 1.68910 -0.00652 0.00000 -0.01940 -0.01999 1.66911 A12 2.04273 0.00062 0.00000 -0.00068 -0.00057 2.04216 A13 1.67963 0.01336 0.00000 0.03037 0.03072 1.71035 A14 1.56883 -0.00274 0.00000 -0.01569 -0.01592 1.55292 A15 1.71284 0.00155 0.00000 0.00097 0.00074 1.71358 A16 2.05070 -0.00108 0.00000 0.00314 0.00317 2.05387 A17 2.12330 -0.00120 0.00000 0.00114 0.00094 2.12424 A18 2.07246 -0.00132 0.00000 -0.00909 -0.00912 2.06335 A19 2.06023 0.00217 0.00000 -0.00229 -0.00282 2.05740 A20 2.09720 -0.00155 0.00000 0.00337 0.00295 2.10016 A21 2.12183 -0.00167 0.00000 -0.00570 -0.00611 2.11572 A22 2.11828 -0.00486 0.00000 -0.02428 -0.02545 2.09282 A23 2.07452 0.00730 0.00000 0.02922 0.02679 2.10131 A24 2.08952 -0.00284 0.00000 -0.00924 -0.01083 2.07868 A25 1.55533 0.00620 0.00000 0.04810 0.04868 1.60401 A26 1.68022 0.00621 0.00000 0.02486 0.02311 1.70332 A27 1.50722 -0.00405 0.00000 0.01188 0.01288 1.52010 A28 1.67964 0.00368 0.00000 0.03383 0.03350 1.71315 A29 1.51152 -0.00506 0.00000 0.01377 0.01444 1.52597 A30 1.56034 0.01002 0.00000 0.04661 0.04547 1.60581 D1 3.09787 -0.00629 0.00000 -0.00364 -0.00273 3.09514 D2 0.03289 0.00595 0.00000 0.06061 0.06113 0.09402 D3 -0.06391 -0.01586 0.00000 -0.10632 -0.10566 -0.16957 D4 -3.12888 -0.00362 0.00000 -0.04206 -0.04180 3.11250 D5 -1.55808 0.01541 0.00000 0.06896 0.06895 -1.48913 D6 3.05635 0.00138 0.00000 0.04531 0.04511 3.10146 D7 0.17471 0.01432 0.00000 0.05851 0.05872 0.23343 D8 1.50762 0.00328 0.00000 0.00499 0.00509 1.51270 D9 -0.16115 -0.01074 0.00000 -0.01866 -0.01875 -0.17990 D10 -3.04279 0.00219 0.00000 -0.00546 -0.00514 -3.04793 D11 0.02378 0.00370 0.00000 0.01519 0.01529 0.03907 D12 2.07734 0.00301 0.00000 0.01810 0.01801 2.09534 D13 -2.12812 0.00135 0.00000 0.00642 0.00631 -2.12181 D14 2.14101 0.00095 0.00000 0.01027 0.01055 2.15156 D15 -2.08861 0.00026 0.00000 0.01319 0.01326 -2.07536 D16 -0.01088 -0.00140 0.00000 0.00150 0.00156 -0.00932 D17 -2.08650 0.00184 0.00000 0.00883 0.00898 -2.07752 D18 -0.03294 0.00115 0.00000 0.01175 0.01169 -0.02125 D19 2.04479 -0.00051 0.00000 0.00006 -0.00001 2.04479 D20 1.36157 -0.01233 0.00000 -0.05771 -0.05783 1.30374 D21 -1.68641 0.00020 0.00000 -0.00247 -0.00251 -1.68892 D22 -0.26390 -0.01612 0.00000 -0.05633 -0.05648 -0.32038 D23 2.97130 -0.00358 0.00000 -0.00109 -0.00116 2.97015 D24 -3.11394 -0.00196 0.00000 -0.03618 -0.03614 3.13310 D25 0.12126 0.01058 0.00000 0.01906 0.01918 0.14044 D26 0.07876 0.01598 0.00000 0.09531 0.09483 0.17358 D27 -3.10790 0.00564 0.00000 -0.01529 -0.01573 -3.12363 D28 3.12534 0.00327 0.00000 0.03977 0.03950 -3.11834 D29 -0.06132 -0.00707 0.00000 -0.07084 -0.07105 -0.13237 D30 1.41485 -0.01587 0.00000 -0.05206 -0.05218 1.36267 D31 -1.65012 -0.00363 0.00000 0.01220 0.01168 -1.63844 D32 0.19733 -0.00281 0.00000 -0.01451 -0.01458 0.18275 D33 -1.91806 0.00255 0.00000 0.00875 0.00894 -1.90912 D34 2.27385 0.00591 0.00000 0.02211 0.02242 2.29628 D35 -1.77253 -0.01082 0.00000 -0.05692 -0.05732 -1.82985 D36 2.39526 -0.00545 0.00000 -0.03365 -0.03380 2.36147 D37 0.30400 -0.00209 0.00000 -0.02029 -0.02032 0.28368 D38 2.42490 -0.00689 0.00000 -0.04510 -0.04510 2.37980 D39 0.30951 -0.00152 0.00000 -0.02184 -0.02158 0.28793 D40 -1.78176 0.00183 0.00000 -0.00848 -0.00810 -1.78986 D41 -1.48887 0.02021 0.00000 0.06112 0.06144 -1.42743 D42 1.55772 0.00750 0.00000 0.00557 0.00611 1.56383 Item Value Threshold Converged? Maximum Force 0.046078 0.000450 NO RMS Force 0.009089 0.000300 NO Maximum Displacement 0.128452 0.001800 NO RMS Displacement 0.033162 0.001200 NO Predicted change in Energy=-1.412262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213493 3.554798 -1.281084 2 6 0 2.272957 4.062940 -0.018894 3 6 0 2.360168 3.344190 1.172101 4 6 0 0.151556 3.059456 1.324425 5 6 0 -0.212324 3.698418 0.119715 6 6 0 0.021303 3.035637 -1.049949 7 1 0 2.104408 4.288832 -2.057151 8 1 0 2.116147 5.122830 0.080854 9 1 0 -0.529727 4.723988 0.124396 10 1 0 0.317108 2.004827 -1.030707 11 1 0 -0.224170 3.490191 -1.989384 12 1 0 2.371027 2.531002 -1.554595 13 1 0 2.438152 3.853682 2.112026 14 1 0 2.600792 2.298575 1.163226 15 1 0 0.305961 1.998350 1.298688 16 1 0 0.002945 3.526764 2.276809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361935 0.000000 3 C 2.466573 1.393798 0.000000 4 C 3.359408 2.704039 2.232094 0.000000 5 C 2.804898 2.515692 2.801911 1.411384 0.000000 6 C 2.264652 2.681114 3.240833 2.378063 1.364542 7 H 1.073772 2.057651 3.374289 4.093904 3.233355 8 H 2.079201 1.076061 2.100934 3.108633 2.729879 9 H 3.296609 2.883150 3.369424 2.162148 1.073574 10 H 2.461986 3.014123 3.289430 2.585787 2.114715 11 H 2.539304 3.232107 4.085964 3.362741 2.119386 12 H 1.071347 2.171365 2.845393 3.673427 3.292397 13 H 3.413649 2.147533 1.071972 2.545512 3.319402 14 H 2.775382 2.148922 1.072981 2.569763 3.310905 15 H 3.566010 3.141278 2.459081 1.072590 2.132797 16 H 4.188784 3.272719 2.609639 1.071213 2.174594 6 7 8 9 10 6 C 0.000000 7 H 2.631403 0.000000 8 H 3.165986 2.294942 0.000000 9 H 2.129142 3.447778 2.676121 0.000000 10 H 1.072586 3.076476 3.767500 3.073309 0.000000 11 H 1.072107 2.462660 3.525405 2.466512 1.848878 12 H 2.455714 1.847597 3.075261 4.005318 2.184010 13 H 4.063059 4.205090 2.416626 3.676467 4.218277 14 H 3.477811 3.818160 3.063139 4.094135 3.180383 15 H 2.583232 4.443239 3.810809 3.083251 2.329430 16 H 3.362865 4.876485 3.440242 2.519915 3.654402 11 12 13 14 15 11 H 0.000000 12 H 2.800738 0.000000 13 H 4.903228 3.898474 0.000000 14 H 4.397648 2.737401 1.828942 0.000000 15 H 3.649390 3.562224 2.941091 2.318347 0.000000 16 H 4.272391 4.612918 2.462572 3.081772 1.839725 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473626 -0.858522 0.128181 2 6 0 1.170310 0.344178 -0.434293 3 6 0 0.717409 1.487396 0.221915 4 6 0 -1.420058 0.847777 0.155803 5 6 0 -1.230647 -0.406336 -0.463333 6 6 0 -0.714454 -1.419137 0.291488 7 1 0 1.763851 -1.621360 -0.569554 8 1 0 1.163604 0.384334 -1.509583 9 1 0 -1.357904 -0.511997 -1.524088 10 1 0 -0.616339 -1.298754 1.352771 11 1 0 -0.538558 -2.383648 -0.142323 12 1 0 1.547602 -1.060863 1.177643 13 1 0 0.544008 2.395236 -0.321115 14 1 0 0.772020 1.561922 1.290911 15 1 0 -1.441631 0.875992 1.227804 16 1 0 -1.813761 1.687002 -0.381037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4648334 3.8272709 2.4294941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 229.3759290957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.580381771 A.U. after 14 cycles Convg = 0.9521D-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 -0.013158079 0.014790813 0.010927363 2 6 0.056735846 -0.007083369 0.007631770 3 6 -0.033094475 0.004531506 -0.009944800 4 6 0.021863321 0.019980093 -0.020554788 5 6 -0.031821451 -0.040988358 0.016945937 6 6 -0.002425371 0.021945319 0.001050022 7 1 0.003020343 -0.007444083 -0.007139956 8 1 -0.001155138 -0.000480915 -0.000477812 9 1 0.001861909 -0.000503594 -0.000522614 10 1 -0.007692569 -0.000473381 -0.002510687 11 1 -0.003499986 -0.005722705 -0.001538617 12 1 0.009374960 0.002377550 0.002761941 13 1 0.006067055 0.000561489 -0.001322462 14 1 0.004363916 0.000857126 -0.000156030 15 1 -0.006527741 -0.000276232 0.004424218 16 1 -0.003912539 -0.002071259 0.000426514 ------------------------------------------------------------------- Cartesian Forces: Max 0.056735846 RMS 0.014647048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026606399 RMS 0.006049697 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 --- -0.06992 0.00282 0.00446 0.01366 0.01849 Eigenvalues --- 0.02187 0.02540 0.03049 0.03282 0.03526 Eigenvalues --- 0.03860 0.04190 0.04439 0.05407 0.06031 Eigenvalues --- 0.06184 0.06199 0.06361 0.06565 0.07001 Eigenvalues --- 0.07190 0.07787 0.11620 0.13305 0.14536 Eigenvalues --- 0.14997 0.16453 0.20780 0.35885 0.38801 Eigenvalues --- 0.39453 0.39479 0.39633 0.39910 0.40087 Eigenvalues --- 0.40178 0.40239 0.40507 0.40663 0.43228 Eigenvalues --- 0.44983 0.552141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12198 -0.00273 -0.00090 -0.16274 0.00050 R6 R7 R8 R9 R10 1 0.59257 0.00060 0.00208 -0.16675 0.00027 R11 R12 R13 R14 R15 1 0.00125 0.12864 0.00098 -0.00166 -0.00162 R16 A1 A2 A3 A4 1 -0.49931 -0.00741 -0.01897 0.00805 0.00877 A5 A6 A7 A8 A9 1 -0.02921 0.01738 -0.11047 0.02791 0.03844 A10 A11 A12 A13 A14 1 -0.05782 -0.06118 -0.00486 -0.07601 -0.12779 A15 A16 A17 A18 A19 1 -0.02211 0.04115 0.03100 -0.00369 0.01521 A20 A21 A22 A23 A24 1 0.01527 -0.03062 -0.01904 -0.00943 0.00412 A25 A26 A27 A28 A29 1 0.11036 -0.01932 0.05339 0.10076 0.04397 A30 D1 D2 D3 D4 1 0.01278 0.07569 0.10194 -0.10006 -0.07380 D5 D6 D7 D8 D9 1 0.06747 0.19791 -0.06556 0.03811 0.16855 D10 D11 D12 D13 D14 1 -0.09492 -0.00930 0.00912 -0.01552 -0.00143 D15 D16 D17 D18 D19 1 0.01700 -0.00764 -0.02322 -0.00479 -0.02943 D20 D21 D22 D23 D24 1 -0.06646 -0.06275 0.11299 0.11671 -0.13517 D25 D26 D27 D28 D29 1 -0.13145 0.07172 -0.10928 0.07213 -0.10886 D30 D31 D32 D33 D34 1 0.04565 0.07191 0.00714 0.01717 0.01278 D35 D36 D37 D38 D39 1 -0.00143 0.00861 0.00422 -0.01588 -0.00585 D40 D41 D42 1 -0.01024 -0.03486 -0.03444 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02794 0.12198 -0.00746 -0.06992 2 R2 0.00141 -0.00273 0.00428 0.00282 3 R3 0.00110 -0.00090 -0.01359 0.00446 4 R4 -0.04128 -0.16274 0.00024 0.01366 5 R5 -0.00002 0.00050 -0.01253 0.01849 6 R6 0.53215 0.59257 -0.00200 0.02187 7 R7 -0.00167 0.00060 -0.00828 0.02540 8 R8 -0.00140 0.00208 0.00052 0.03049 9 R9 -0.00572 -0.16675 0.00553 0.03282 10 R10 -0.00141 0.00027 -0.00003 0.03526 11 R11 -0.00169 0.00125 0.00037 0.03860 12 R12 0.01185 0.12864 -0.00244 0.04190 13 R13 -0.00007 0.00098 0.00497 0.04439 14 R14 0.00112 -0.00166 -0.00333 0.05407 15 R15 0.00137 -0.00162 -0.00223 0.06031 16 R16 -0.58879 -0.49931 -0.00226 0.06184 17 A1 -0.12977 -0.00741 -0.00380 0.06199 18 A2 0.07319 -0.01897 -0.00916 0.06361 19 A3 0.04979 0.00805 -0.00085 0.06565 20 A4 0.03330 0.00877 0.00329 0.07001 21 A5 -0.01651 -0.02921 0.01153 0.07190 22 A6 -0.01732 0.01738 -0.00004 0.07787 23 A7 -0.13211 -0.11047 -0.00808 0.11620 24 A8 0.03356 0.02791 -0.00430 0.13305 25 A9 0.03314 0.03844 -0.01028 0.14536 26 A10 0.03969 -0.05782 -0.00441 0.14997 27 A11 0.01056 -0.06118 0.03650 0.16453 28 A12 -0.04381 -0.00486 0.01563 0.20780 29 A13 -0.08711 -0.07601 -0.01069 0.35885 30 A14 -0.02574 -0.12779 -0.00028 0.38801 31 A15 0.04431 -0.02211 -0.00138 0.39453 32 A16 0.12237 0.04115 0.00043 0.39479 33 A17 -0.06040 0.03100 -0.00046 0.39633 34 A18 -0.03874 -0.00369 -0.00168 0.39910 35 A19 -0.03426 0.01521 0.00039 0.40087 36 A20 0.02014 0.01527 -0.00148 0.40178 37 A21 0.01407 -0.03062 -0.00024 0.40239 38 A22 0.02855 -0.01904 0.00022 0.40507 39 A23 -0.08566 -0.00943 -0.00013 0.40663 40 A24 0.04793 0.00412 -0.00148 0.43228 41 A25 0.09674 0.11036 -0.00116 0.44983 42 A26 -0.02849 -0.01932 -0.02227 0.55214 43 A27 -0.00576 0.05339 0.000001000.00000 44 A28 0.10443 0.10076 0.000001000.00000 45 A29 0.02484 0.04397 0.000001000.00000 46 A30 -0.06344 0.01278 0.000001000.00000 47 D1 0.04223 0.07569 0.000001000.00000 48 D2 0.04880 0.10194 0.000001000.00000 49 D3 -0.02117 -0.10006 0.000001000.00000 50 D4 -0.01460 -0.07380 0.000001000.00000 51 D5 0.04640 0.06747 0.000001000.00000 52 D6 0.07510 0.19791 0.000001000.00000 53 D7 -0.01652 -0.06556 0.000001000.00000 54 D8 0.03989 0.03811 0.000001000.00000 55 D9 0.06859 0.16855 0.000001000.00000 56 D10 -0.02303 -0.09492 0.000001000.00000 57 D11 -0.01237 -0.00930 0.000001000.00000 58 D12 0.10284 0.00912 0.000001000.00000 59 D13 0.06223 -0.01552 0.000001000.00000 60 D14 0.00994 -0.00143 0.000001000.00000 61 D15 0.12515 0.01700 0.000001000.00000 62 D16 0.08453 -0.00764 0.000001000.00000 63 D17 -0.02711 -0.02322 0.000001000.00000 64 D18 0.08810 -0.00479 0.000001000.00000 65 D19 0.04748 -0.02943 0.000001000.00000 66 D20 -0.05705 -0.06646 0.000001000.00000 67 D21 -0.05782 -0.06275 0.000001000.00000 68 D22 -0.00189 0.11299 0.000001000.00000 69 D23 -0.00266 0.11671 0.000001000.00000 70 D24 -0.08074 -0.13517 0.000001000.00000 71 D25 -0.08151 -0.13145 0.000001000.00000 72 D26 0.00433 0.07172 0.000001000.00000 73 D27 -0.05983 -0.10928 0.000001000.00000 74 D28 0.00560 0.07213 0.000001000.00000 75 D29 -0.05856 -0.10886 0.000001000.00000 76 D30 0.04212 0.04565 0.000001000.00000 77 D31 0.04869 0.07191 0.000001000.00000 78 D32 0.08431 0.00714 0.000001000.00000 79 D33 0.04880 0.01717 0.000001000.00000 80 D34 -0.00157 0.01278 0.000001000.00000 81 D35 0.20292 -0.00143 0.000001000.00000 82 D36 0.16742 0.00861 0.000001000.00000 83 D37 0.11704 0.00422 0.000001000.00000 84 D38 0.15384 -0.01588 0.000001000.00000 85 D39 0.11833 -0.00585 0.000001000.00000 86 D40 0.06795 -0.01024 0.000001000.00000 87 D41 -0.08975 -0.03486 0.000001000.00000 88 D42 -0.08848 -0.03444 0.000001000.00000 RFO step: Lambda0=7.874180095D-04 Lambda=-2.59754531D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.02852838 RMS(Int)= 0.00116189 Iteration 2 RMS(Cart)= 0.00098836 RMS(Int)= 0.00056866 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00056866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57368 -0.00569 0.00000 0.00593 0.00637 2.58006 R2 2.02913 -0.00024 0.00000 -0.00095 -0.00095 2.02819 R3 2.02455 -0.00160 0.00000 -0.00025 -0.00025 2.02431 R4 2.63390 -0.01446 0.00000 -0.01787 -0.01736 2.61654 R5 2.03346 -0.00035 0.00000 -0.00006 -0.00006 2.03340 R6 4.21805 0.00605 0.00000 0.00604 0.00595 4.22400 R7 2.02573 -0.00045 0.00000 0.00047 0.00047 2.02620 R8 2.02764 0.00014 0.00000 -0.00013 -0.00013 2.02751 R9 2.66713 -0.01692 0.00000 -0.03104 -0.03157 2.63556 R10 2.02690 -0.00077 0.00000 0.00022 0.00022 2.02712 R11 2.02430 0.00002 0.00000 0.00039 0.00039 2.02469 R12 2.57861 -0.00629 0.00000 0.00270 0.00232 2.58093 R13 2.02876 -0.00103 0.00000 0.00094 0.00094 2.02970 R14 2.02689 -0.00171 0.00000 0.00036 0.00036 2.02725 R15 2.02599 -0.00028 0.00000 -0.00056 -0.00056 2.02543 R16 4.27957 0.02661 0.00000 -0.02619 -0.02613 4.25344 A1 2.00336 0.00432 0.00000 0.02320 0.02154 2.02490 A2 2.19780 -0.00284 0.00000 -0.02376 -0.02556 2.17224 A3 2.07566 -0.00236 0.00000 -0.00976 -0.01056 2.06510 A4 2.21711 0.00017 0.00000 -0.02648 -0.02760 2.18951 A5 2.03425 -0.00093 0.00000 0.00665 0.00614 2.04039 A6 2.02399 -0.00026 0.00000 0.01189 0.01145 2.03543 A7 1.63302 0.00699 0.00000 0.03465 0.03596 1.66898 A8 2.10447 -0.00290 0.00000 -0.00870 -0.00970 2.09477 A9 2.10539 0.00078 0.00000 0.00093 0.00060 2.10599 A10 1.64364 0.00538 0.00000 0.03140 0.03107 1.67471 A11 1.66911 -0.00470 0.00000 -0.02234 -0.02279 1.64631 A12 2.04216 0.00003 0.00000 -0.00406 -0.00399 2.03817 A13 1.71035 0.00858 0.00000 0.01769 0.01731 1.72767 A14 1.55292 -0.00174 0.00000 0.00811 0.00796 1.56087 A15 1.71358 0.00141 0.00000 0.01025 0.01055 1.72413 A16 2.05387 -0.00045 0.00000 0.00308 0.00307 2.05694 A17 2.12424 -0.00070 0.00000 -0.00052 -0.00101 2.12323 A18 2.06335 -0.00148 0.00000 -0.01385 -0.01403 2.04932 A19 2.05740 0.00405 0.00000 0.02217 0.02247 2.07988 A20 2.10016 -0.00245 0.00000 -0.01087 -0.01133 2.08882 A21 2.11572 -0.00271 0.00000 -0.01645 -0.01695 2.09877 A22 2.09282 -0.00344 0.00000 -0.01458 -0.01492 2.07790 A23 2.10131 0.00474 0.00000 0.01730 0.01602 2.11732 A24 2.07868 -0.00242 0.00000 -0.01426 -0.01570 2.06298 A25 1.60401 0.00559 0.00000 0.05998 0.06082 1.66483 A26 1.70332 0.00382 0.00000 0.01750 0.01576 1.71909 A27 1.52010 -0.00221 0.00000 0.00490 0.00585 1.52595 A28 1.71315 0.00197 0.00000 0.00680 0.00611 1.71925 A29 1.52597 -0.00226 0.00000 0.02572 0.02605 1.55202 A30 1.60581 0.00707 0.00000 0.04051 0.04042 1.64624 D1 3.09514 -0.00429 0.00000 -0.02298 -0.02212 3.07302 D2 0.09402 0.00485 0.00000 0.04653 0.04696 0.14098 D3 -0.16957 -0.01294 0.00000 -0.12260 -0.12188 -0.29145 D4 3.11250 -0.00380 0.00000 -0.05309 -0.05281 3.05969 D5 -1.48913 0.01170 0.00000 0.08673 0.08652 -1.40260 D6 3.10146 0.00159 0.00000 0.03029 0.03009 3.13155 D7 0.23343 0.01057 0.00000 0.08177 0.08183 0.31526 D8 1.51270 0.00256 0.00000 0.01723 0.01727 1.52997 D9 -0.17990 -0.00755 0.00000 -0.03921 -0.03916 -0.21906 D10 -3.04793 0.00143 0.00000 0.01227 0.01257 -3.03535 D11 0.03907 0.00271 0.00000 0.02106 0.02022 0.05929 D12 2.09534 0.00247 0.00000 0.02633 0.02572 2.12106 D13 -2.12181 0.00078 0.00000 0.01415 0.01346 -2.10835 D14 2.15156 0.00128 0.00000 0.02019 0.02041 2.17196 D15 -2.07536 0.00103 0.00000 0.02546 0.02590 -2.04945 D16 -0.00932 -0.00066 0.00000 0.01328 0.01365 0.00432 D17 -2.07752 0.00148 0.00000 0.01777 0.01754 -2.05998 D18 -0.02125 0.00123 0.00000 0.02305 0.02303 0.00178 D19 2.04479 -0.00045 0.00000 0.01087 0.01078 2.05556 D20 1.30374 -0.00857 0.00000 -0.03114 -0.03155 1.27219 D21 -1.68892 -0.00002 0.00000 0.00870 0.00852 -1.68040 D22 -0.32038 -0.01108 0.00000 -0.05034 -0.05051 -0.37089 D23 2.97015 -0.00253 0.00000 -0.01051 -0.01045 2.95970 D24 3.13310 -0.00127 0.00000 -0.00688 -0.00720 3.12591 D25 0.14044 0.00728 0.00000 0.03296 0.03287 0.17331 D26 0.17358 0.01147 0.00000 0.07341 0.07324 0.24683 D27 -3.12363 0.00293 0.00000 -0.01386 -0.01371 -3.13734 D28 -3.11834 0.00288 0.00000 0.03374 0.03347 -3.08487 D29 -0.13237 -0.00566 0.00000 -0.05353 -0.05348 -0.18585 D30 1.36267 -0.01164 0.00000 -0.07326 -0.07322 1.28945 D31 -1.63844 -0.00250 0.00000 -0.00375 -0.00415 -1.64259 D32 0.18275 -0.00257 0.00000 -0.02320 -0.02256 0.16019 D33 -1.90912 0.00116 0.00000 -0.01226 -0.01165 -1.92078 D34 2.29628 0.00384 0.00000 0.00292 0.00314 2.29941 D35 -1.82985 -0.00824 0.00000 -0.05825 -0.05828 -1.88813 D36 2.36147 -0.00451 0.00000 -0.04731 -0.04738 2.31409 D37 0.28368 -0.00183 0.00000 -0.03213 -0.03259 0.25109 D38 2.37980 -0.00564 0.00000 -0.04928 -0.04876 2.33104 D39 0.28793 -0.00191 0.00000 -0.03834 -0.03786 0.25007 D40 -1.78986 0.00077 0.00000 -0.02316 -0.02307 -1.81292 D41 -1.42743 0.01351 0.00000 0.04186 0.04206 -1.38538 D42 1.56383 0.00492 0.00000 0.00219 0.00229 1.56612 Item Value Threshold Converged? Maximum Force 0.026606 0.000450 NO RMS Force 0.006050 0.000300 NO Maximum Displacement 0.141596 0.001800 NO RMS Displacement 0.028615 0.001200 NO Predicted change in Energy=-9.973863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197521 3.564003 -1.263803 2 6 0 2.320020 4.087321 -0.008734 3 6 0 2.360718 3.355554 1.166006 4 6 0 0.150546 3.056618 1.314615 5 6 0 -0.233017 3.670664 0.122580 6 6 0 0.018006 3.039320 -1.062209 7 1 0 2.116235 4.274378 -2.064222 8 1 0 2.191076 5.151022 0.090026 9 1 0 -0.556884 4.694700 0.132039 10 1 0 0.289564 2.001531 -1.052238 11 1 0 -0.258484 3.481539 -1.998570 12 1 0 2.372293 2.536666 -1.511871 13 1 0 2.468585 3.857571 2.107283 14 1 0 2.583413 2.306137 1.149538 15 1 0 0.304232 1.995026 1.304702 16 1 0 -0.014030 3.522430 2.265336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365308 0.000000 3 C 2.444188 1.384613 0.000000 4 C 3.331033 2.742302 2.235242 0.000000 5 C 2.800169 2.590144 2.813449 1.394676 0.000000 6 C 2.250826 2.739961 3.248576 2.380579 1.365771 7 H 1.073271 2.074018 3.367252 4.094315 3.265817 8 H 2.086031 1.076030 2.100051 3.170159 2.840554 9 H 3.288403 2.943689 3.372655 2.140621 1.074072 10 H 2.475152 3.092277 3.323201 2.595097 2.106963 11 H 2.564887 3.312870 4.109822 3.365273 2.129717 12 H 1.071216 2.160251 2.800309 3.632565 3.277959 13 H 3.394683 2.133631 1.072221 2.577431 3.357474 14 H 2.748700 2.140931 1.072912 2.551335 3.293759 15 H 3.555763 3.188451 2.469699 1.072705 2.119861 16 H 4.165034 3.307308 2.622175 1.071418 2.159012 6 7 8 9 10 6 C 0.000000 7 H 2.632862 0.000000 8 H 3.241785 2.326992 0.000000 9 H 2.120616 3.485082 2.785907 0.000000 10 H 1.072777 3.086531 3.852248 3.061397 0.000000 11 H 1.071810 2.504435 3.626259 2.469878 1.840197 12 H 2.448984 1.841277 3.071444 3.992446 2.198952 13 H 4.089077 4.207058 2.412333 3.708886 4.263283 14 H 3.465644 3.797431 3.061023 4.074555 3.194110 15 H 2.602833 4.452915 3.872458 3.066741 2.356994 16 H 3.362585 4.883496 3.499540 2.493965 3.662186 11 12 13 14 15 11 H 0.000000 12 H 2.837366 0.000000 13 H 4.943312 3.853872 0.000000 14 H 4.400969 2.679703 1.826857 0.000000 15 H 3.665784 3.536005 2.966081 2.305544 0.000000 16 H 4.271104 4.575320 2.510115 3.077512 1.832232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292648 -1.075964 0.132597 2 6 0 1.263940 0.167313 -0.430880 3 6 0 0.951128 1.342221 0.231609 4 6 0 -1.264419 1.058752 0.146143 5 6 0 -1.300153 -0.198175 -0.457164 6 6 0 -0.943014 -1.296695 0.271560 7 1 0 1.491243 -1.891518 -0.536240 8 1 0 1.307374 0.216264 -1.504918 9 1 0 -1.434957 -0.274319 -1.520018 10 1 0 -0.864849 -1.211520 1.338089 11 1 0 -0.954171 -2.278295 -0.158687 12 1 0 1.328286 -1.263001 1.186756 13 1 0 0.964281 2.275493 -0.296111 14 1 0 0.985088 1.392098 1.302823 15 1 0 -1.300499 1.101715 1.217380 16 1 0 -1.522569 1.948369 -0.392259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4944522 3.7691816 2.4079703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 229.0401310376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.590171921 A.U. after 14 cycles Convg = 0.4749D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012647618 0.011175329 0.006047895 2 6 0.038659060 -0.006801077 0.004325888 3 6 -0.024028788 0.005266971 -0.004348007 4 6 0.017367799 0.012153102 -0.012096802 5 6 -0.025074125 -0.025628002 0.011227636 6 6 0.002956251 0.014319503 -0.000687949 7 1 0.002376494 -0.006038244 -0.005694317 8 1 -0.000299077 -0.000299202 -0.000239384 9 1 0.001352865 -0.000030184 -0.000467256 10 1 -0.005652332 -0.000687311 -0.002944741 11 1 -0.002754508 -0.003337223 -0.000644692 12 1 0.007469387 0.001716957 0.001805746 13 1 0.003973711 -0.000684300 -0.000219020 14 1 0.003193740 0.000509630 -0.000177860 15 1 -0.004145112 -0.000454794 0.003858367 16 1 -0.002747745 -0.001181154 0.000254497 ------------------------------------------------------------------- Cartesian Forces: Max 0.038659060 RMS 0.010199654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016097358 RMS 0.003898837 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 --- -0.06948 0.00284 0.01017 0.01368 0.01927 Eigenvalues --- 0.02243 0.02413 0.03042 0.03236 0.03513 Eigenvalues --- 0.03847 0.04214 0.04407 0.05415 0.06021 Eigenvalues --- 0.06155 0.06211 0.06279 0.06541 0.06986 Eigenvalues --- 0.07091 0.07788 0.11728 0.13312 0.14346 Eigenvalues --- 0.14910 0.16011 0.20521 0.35822 0.38801 Eigenvalues --- 0.39448 0.39479 0.39634 0.39909 0.40086 Eigenvalues --- 0.40178 0.40239 0.40507 0.40663 0.43223 Eigenvalues --- 0.44966 0.555011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12439 -0.00247 -0.00072 -0.16146 0.00055 R6 R7 R8 R9 R10 1 0.59573 0.00065 0.00239 -0.16416 0.00034 R11 R12 R13 R14 R15 1 0.00155 0.13219 0.00084 -0.00171 -0.00147 R16 A1 A2 A3 A4 1 -0.49371 -0.00949 -0.02645 0.00340 0.01408 A5 A6 A7 A8 A9 1 -0.03165 0.01398 -0.11090 0.03768 0.04038 A10 A11 A12 A13 A14 1 -0.06356 -0.06171 -0.00303 -0.07299 -0.13342 A15 A16 A17 A18 A19 1 -0.02250 0.04675 0.03233 -0.00065 0.01009 A20 A21 A22 A23 A24 1 0.01764 -0.02827 -0.02181 -0.01599 0.00066 A25 A26 A27 A28 A29 1 0.10354 -0.01982 0.05924 0.10489 0.03801 A30 D1 D2 D3 D4 1 0.01198 0.07921 0.09882 -0.09087 -0.07125 D5 D6 D7 D8 D9 1 0.06154 0.19548 -0.07165 0.03708 0.17102 D10 D11 D12 D13 D14 1 -0.09611 -0.01219 0.00669 -0.01813 -0.00509 D15 D16 D17 D18 D19 1 0.01379 -0.01103 -0.02673 -0.00785 -0.03267 D20 D21 D22 D23 D24 1 -0.07183 -0.06547 0.11164 0.11800 -0.13846 D25 D26 D27 D28 D29 1 -0.13210 0.07190 -0.10538 0.07061 -0.10667 D30 D31 D32 D33 D34 1 0.04971 0.06933 0.00898 0.01844 0.01467 D35 D36 D37 D38 D39 1 -0.00011 0.00935 0.00559 -0.01158 -0.00212 D40 D41 D42 1 -0.00589 -0.02747 -0.02877 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01443 0.12439 -0.00476 -0.06948 2 R2 0.00131 -0.00247 -0.00282 0.00284 3 R3 0.00101 -0.00072 -0.00805 0.01017 4 R4 -0.03406 -0.16146 -0.00110 0.01368 5 R5 -0.00002 0.00055 -0.01344 0.01927 6 R6 0.50170 0.59573 -0.00675 0.02243 7 R7 -0.00161 0.00065 -0.00250 0.02413 8 R8 -0.00136 0.00239 0.00019 0.03042 9 R9 -0.00974 -0.16416 0.00391 0.03236 10 R10 -0.00136 0.00034 0.00051 0.03513 11 R11 -0.00163 0.00155 0.00042 0.03847 12 R12 0.02455 0.13219 -0.00180 0.04214 13 R13 -0.00007 0.00084 0.00385 0.04407 14 R14 0.00105 -0.00171 -0.00235 0.05415 15 R15 0.00127 -0.00147 -0.00216 0.06021 16 R16 -0.56908 -0.49371 -0.00383 0.06155 17 A1 -0.12439 -0.00949 0.00177 0.06211 18 A2 0.06682 -0.02645 -0.00642 0.06279 19 A3 0.04652 0.00340 -0.00020 0.06541 20 A4 0.05194 0.01408 0.00221 0.06986 21 A5 -0.02433 -0.03165 -0.00742 0.07091 22 A6 -0.02874 0.01398 0.00044 0.07788 23 A7 -0.12091 -0.11090 -0.00398 0.11728 24 A8 0.08010 0.03768 -0.00207 0.13312 25 A9 0.05987 0.04038 -0.00796 0.14346 26 A10 0.03525 -0.06356 -0.00200 0.14910 27 A11 -0.00413 -0.06171 0.02315 0.16011 28 A12 -0.11091 -0.00303 0.00920 0.20521 29 A13 -0.08065 -0.07299 -0.00645 0.35822 30 A14 -0.03022 -0.13342 -0.00001 0.38801 31 A15 0.01624 -0.02250 -0.00093 0.39448 32 A16 0.09963 0.04675 0.00021 0.39479 33 A17 0.10697 0.03233 -0.00008 0.39634 34 A18 -0.17730 -0.00065 -0.00100 0.39909 35 A19 -0.05535 0.01009 0.00018 0.40086 36 A20 0.02695 0.01764 -0.00073 0.40178 37 A21 0.02847 -0.02827 -0.00004 0.40239 38 A22 0.02349 -0.02181 0.00020 0.40507 39 A23 -0.08625 -0.01599 0.00002 0.40663 40 A24 0.04695 0.00066 -0.00090 0.43223 41 A25 0.07859 0.10354 0.00022 0.44966 42 A26 -0.02420 -0.01982 -0.00960 0.55501 43 A27 0.00416 0.05924 0.000001000.00000 44 A28 0.12298 0.10489 0.000001000.00000 45 A29 0.00842 0.03801 0.000001000.00000 46 A30 -0.05977 0.01198 0.000001000.00000 47 D1 0.03164 0.07921 0.000001000.00000 48 D2 0.04242 0.09882 0.000001000.00000 49 D3 -0.02255 -0.09087 0.000001000.00000 50 D4 -0.01177 -0.07125 0.000001000.00000 51 D5 0.05789 0.06154 0.000001000.00000 52 D6 0.07333 0.19548 0.000001000.00000 53 D7 -0.00999 -0.07165 0.000001000.00000 54 D8 0.04757 0.03708 0.000001000.00000 55 D9 0.06302 0.17102 0.000001000.00000 56 D10 -0.02031 -0.09611 0.000001000.00000 57 D11 -0.05783 -0.01219 0.000001000.00000 58 D12 0.03213 0.00669 0.000001000.00000 59 D13 -0.15169 -0.01813 0.000001000.00000 60 D14 0.00832 -0.00509 0.000001000.00000 61 D15 0.09828 0.01379 0.000001000.00000 62 D16 -0.08553 -0.01103 0.000001000.00000 63 D17 -0.09998 -0.02673 0.000001000.00000 64 D18 -0.01002 -0.00785 0.000001000.00000 65 D19 -0.19384 -0.03267 0.000001000.00000 66 D20 -0.05126 -0.07183 0.000001000.00000 67 D21 -0.05476 -0.06547 0.000001000.00000 68 D22 0.00748 0.11164 0.000001000.00000 69 D23 0.00398 0.11800 0.000001000.00000 70 D24 -0.05007 -0.13846 0.000001000.00000 71 D25 -0.05357 -0.13210 0.000001000.00000 72 D26 0.01202 0.07190 0.000001000.00000 73 D27 -0.05663 -0.10538 0.000001000.00000 74 D28 0.01530 0.07061 0.000001000.00000 75 D29 -0.05335 -0.10667 0.000001000.00000 76 D30 0.04329 0.04971 0.000001000.00000 77 D31 0.05407 0.06933 0.000001000.00000 78 D32 0.07304 0.00898 0.000001000.00000 79 D33 0.04024 0.01844 0.000001000.00000 80 D34 -0.00634 0.01467 0.000001000.00000 81 D35 0.18825 -0.00011 0.000001000.00000 82 D36 0.15545 0.00935 0.000001000.00000 83 D37 0.10887 0.00559 0.000001000.00000 84 D38 0.14130 -0.01158 0.000001000.00000 85 D39 0.10850 -0.00212 0.000001000.00000 86 D40 0.06192 -0.00589 0.000001000.00000 87 D41 -0.07164 -0.02747 0.000001000.00000 88 D42 -0.06836 -0.02877 0.000001000.00000 RFO step: Lambda0=3.252246713D-04 Lambda=-1.59200787D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.02742472 RMS(Int)= 0.00103328 Iteration 2 RMS(Cart)= 0.00098298 RMS(Int)= 0.00049012 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00049012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58006 -0.00106 0.00000 0.00918 0.00948 2.58954 R2 2.02819 0.00007 0.00000 -0.00044 -0.00044 2.02775 R3 2.02431 -0.00085 0.00000 0.00094 0.00094 2.02525 R4 2.61654 -0.00712 0.00000 -0.00938 -0.00900 2.60754 R5 2.03340 -0.00028 0.00000 -0.00001 -0.00001 2.03339 R6 4.22400 0.00292 0.00000 -0.01804 -0.01805 4.20594 R7 2.02620 -0.00011 0.00000 0.00056 0.00056 2.02677 R8 2.02751 0.00017 0.00000 0.00062 0.00062 2.02813 R9 2.63556 -0.00784 0.00000 -0.01713 -0.01752 2.61804 R10 2.02712 -0.00018 0.00000 0.00048 0.00048 2.02760 R11 2.02469 0.00013 0.00000 0.00117 0.00117 2.02585 R12 2.58093 -0.00122 0.00000 0.01070 0.01043 2.59136 R13 2.02970 -0.00044 0.00000 0.00065 0.00065 2.03035 R14 2.02725 -0.00079 0.00000 0.00044 0.00044 2.02769 R15 2.02543 -0.00010 0.00000 0.00018 0.00018 2.02560 R16 4.25344 0.01610 0.00000 -0.03987 -0.03988 4.21357 A1 2.02490 0.00320 0.00000 0.02657 0.02524 2.05015 A2 2.17224 -0.00245 0.00000 -0.03052 -0.03231 2.13993 A3 2.06510 -0.00199 0.00000 -0.01447 -0.01539 2.04971 A4 2.18951 0.00032 0.00000 -0.02074 -0.02143 2.16808 A5 2.04039 -0.00075 0.00000 0.00447 0.00404 2.04443 A6 2.03543 -0.00066 0.00000 0.00626 0.00592 2.04135 A7 1.66898 0.00525 0.00000 0.03623 0.03702 1.70600 A8 2.09477 -0.00144 0.00000 0.00014 -0.00086 2.09391 A9 2.10599 -0.00002 0.00000 -0.00579 -0.00599 2.09999 A10 1.67471 0.00342 0.00000 0.02587 0.02540 1.70010 A11 1.64631 -0.00337 0.00000 -0.01990 -0.02013 1.62619 A12 2.03817 -0.00025 0.00000 -0.00796 -0.00792 2.03025 A13 1.72767 0.00565 0.00000 0.02607 0.02569 1.75335 A14 1.56087 -0.00155 0.00000 -0.00175 -0.00189 1.55898 A15 1.72413 0.00133 0.00000 0.01456 0.01485 1.73898 A16 2.05694 0.00025 0.00000 0.00786 0.00779 2.06473 A17 2.12323 -0.00103 0.00000 -0.00691 -0.00749 2.11573 A18 2.04932 -0.00118 0.00000 -0.01480 -0.01495 2.03437 A19 2.07988 0.00222 0.00000 0.00849 0.00840 2.08827 A20 2.08882 -0.00145 0.00000 -0.00593 -0.00639 2.08243 A21 2.09877 -0.00177 0.00000 -0.01055 -0.01102 2.08775 A22 2.07790 -0.00195 0.00000 -0.00671 -0.00712 2.07078 A23 2.11732 0.00252 0.00000 0.00475 0.00314 2.12046 A24 2.06298 -0.00187 0.00000 -0.01535 -0.01619 2.04679 A25 1.66483 0.00356 0.00000 0.04592 0.04631 1.71115 A26 1.71909 0.00263 0.00000 0.01294 0.01159 1.73068 A27 1.52595 -0.00079 0.00000 0.02097 0.02203 1.54798 A28 1.71925 0.00193 0.00000 0.02581 0.02505 1.74431 A29 1.55202 -0.00155 0.00000 0.00715 0.00744 1.55946 A30 1.64624 0.00470 0.00000 0.03772 0.03772 1.68396 D1 3.07302 -0.00285 0.00000 -0.01636 -0.01578 3.05724 D2 0.14098 0.00353 0.00000 0.04069 0.04099 0.18197 D3 -0.29145 -0.00955 0.00000 -0.11421 -0.11344 -0.40490 D4 3.05969 -0.00316 0.00000 -0.05716 -0.05667 3.00302 D5 -1.40260 0.00825 0.00000 0.07664 0.07663 -1.32598 D6 3.13155 0.00136 0.00000 0.02435 0.02414 -3.12749 D7 0.31526 0.00750 0.00000 0.07436 0.07435 0.38961 D8 1.52997 0.00187 0.00000 0.01956 0.01975 1.54972 D9 -0.21906 -0.00502 0.00000 -0.03273 -0.03274 -0.25180 D10 -3.03535 0.00112 0.00000 0.01728 0.01747 -3.01788 D11 0.05929 0.00099 0.00000 0.00323 0.00270 0.06199 D12 2.12106 0.00139 0.00000 0.01282 0.01234 2.13340 D13 -2.10835 0.00002 0.00000 -0.00148 -0.00212 -2.11046 D14 2.17196 0.00108 0.00000 0.01452 0.01486 2.18682 D15 -2.04945 0.00147 0.00000 0.02411 0.02449 -2.02496 D16 0.00432 0.00010 0.00000 0.00982 0.01004 0.01436 D17 -2.05998 0.00077 0.00000 0.00693 0.00689 -2.05310 D18 0.00178 0.00117 0.00000 0.01652 0.01652 0.01831 D19 2.05556 -0.00020 0.00000 0.00223 0.00207 2.05763 D20 1.27219 -0.00641 0.00000 -0.04743 -0.04765 1.22454 D21 -1.68040 -0.00021 0.00000 0.00124 0.00122 -1.67918 D22 -0.37089 -0.00774 0.00000 -0.06109 -0.06124 -0.43212 D23 2.95970 -0.00154 0.00000 -0.01242 -0.01236 2.94734 D24 3.12591 -0.00124 0.00000 -0.01405 -0.01437 3.11153 D25 0.17331 0.00496 0.00000 0.03462 0.03450 0.20782 D26 0.24683 0.00839 0.00000 0.08310 0.08293 0.32975 D27 -3.13734 0.00191 0.00000 -0.00172 -0.00147 -3.13881 D28 -3.08487 0.00219 0.00000 0.03467 0.03442 -3.05044 D29 -0.18585 -0.00429 0.00000 -0.05015 -0.04997 -0.23582 D30 1.28945 -0.00832 0.00000 -0.06022 -0.06048 1.22897 D31 -1.64259 -0.00193 0.00000 -0.00318 -0.00370 -1.64630 D32 0.16019 -0.00146 0.00000 -0.02404 -0.02398 0.13621 D33 -1.92078 0.00065 0.00000 -0.02000 -0.01990 -1.94068 D34 2.29941 0.00255 0.00000 -0.00587 -0.00560 2.29381 D35 -1.88813 -0.00599 0.00000 -0.06369 -0.06381 -1.95194 D36 2.31409 -0.00389 0.00000 -0.05965 -0.05973 2.25436 D37 0.25109 -0.00199 0.00000 -0.04551 -0.04543 0.20566 D38 2.33104 -0.00395 0.00000 -0.05248 -0.05220 2.27884 D39 0.25007 -0.00184 0.00000 -0.04844 -0.04812 0.20195 D40 -1.81292 0.00006 0.00000 -0.03431 -0.03382 -1.84675 D41 -1.38538 0.00946 0.00000 0.06145 0.06161 -1.32377 D42 1.56612 0.00326 0.00000 0.01302 0.01310 1.57922 Item Value Threshold Converged? Maximum Force 0.016097 0.000450 NO RMS Force 0.003899 0.000300 NO Maximum Displacement 0.129320 0.001800 NO RMS Displacement 0.027391 0.001200 NO Predicted change in Energy=-6.560901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183479 3.564981 -1.254089 2 6 0 2.359657 4.101953 -0.005722 3 6 0 2.353719 3.367936 1.162682 4 6 0 0.155172 3.053465 1.308250 5 6 0 -0.262862 3.650562 0.130085 6 6 0 0.021031 3.053114 -1.071122 7 1 0 2.128548 4.245194 -2.082159 8 1 0 2.259510 5.169191 0.088098 9 1 0 -0.604838 4.668923 0.148961 10 1 0 0.279392 2.011705 -1.079345 11 1 0 -0.285906 3.490382 -2.000403 12 1 0 2.383479 2.535171 -1.473329 13 1 0 2.485643 3.861071 2.105927 14 1 0 2.563063 2.315506 1.142451 15 1 0 0.319818 1.993217 1.310658 16 1 0 -0.029110 3.512112 2.259535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370327 0.000000 3 C 2.430758 1.379849 0.000000 4 C 3.307757 2.772292 2.225689 0.000000 5 C 2.812089 2.664545 2.827124 1.385407 0.000000 6 C 2.229723 2.775664 3.245061 2.383150 1.371290 7 H 1.073037 2.094163 3.368869 4.099915 3.311563 8 H 2.093021 1.076025 2.099554 3.223865 2.944547 9 H 3.310884 3.022187 3.387220 2.128679 1.074413 10 H 2.463483 3.138360 3.341987 2.607931 2.107750 11 H 2.580778 3.369239 4.121616 3.366398 2.136625 12 H 1.071715 2.146914 2.764586 3.601550 3.289096 13 H 3.386544 2.129075 1.072520 2.592221 3.391540 14 H 2.729226 2.133324 1.073240 2.523888 3.285287 15 H 3.538587 3.215676 2.459371 1.072959 2.116616 16 H 4.152577 3.344475 2.627118 1.072035 2.146710 6 7 8 9 10 6 C 0.000000 7 H 2.623905 0.000000 8 H 3.291255 2.362402 0.000000 9 H 2.119235 3.553708 2.908343 0.000000 10 H 1.073009 3.068140 3.905574 3.058007 0.000000 11 H 1.071904 2.531010 3.695860 2.471931 1.831501 12 H 2.451774 1.832987 3.064553 4.014320 2.203729 13 H 4.101310 4.220798 2.415357 3.746120 4.293443 14 H 3.450492 3.782937 3.057340 4.069545 3.200598 15 H 2.624029 4.455796 3.917126 3.060055 2.390416 16 H 3.362509 4.903387 3.563541 2.474711 3.673487 11 12 13 14 15 11 H 0.000000 12 H 2.883722 0.000000 13 H 4.967981 3.818314 0.000000 14 H 4.401646 2.631123 1.822924 0.000000 15 H 3.683955 3.507563 2.968523 2.272513 0.000000 16 H 4.267726 4.550744 2.543492 3.065796 1.824599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214481 -1.139708 0.135984 2 6 0 1.314545 0.104461 -0.429547 3 6 0 1.019860 1.281518 0.227477 4 6 0 -1.198695 1.122528 0.147314 5 6 0 -1.340435 -0.120349 -0.448101 6 6 0 -1.009342 -1.250685 0.254149 7 1 0 1.394403 -1.987084 -0.497255 8 1 0 1.395801 0.151250 -1.501479 9 1 0 -1.493535 -0.180614 -1.509841 10 1 0 -0.943296 -1.191073 1.323464 11 1 0 -1.104977 -2.226765 -0.178401 12 1 0 1.254125 -1.297517 1.195276 13 1 0 1.109986 2.218818 -0.285986 14 1 0 1.037776 1.322613 1.299780 15 1 0 -1.228788 1.179903 1.218315 16 1 0 -1.423990 2.023879 -0.387537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5178714 3.7232648 2.3880533 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.6654925769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.596665152 A.U. after 12 cycles Convg = 0.7300D-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 -0.010991435 0.007004098 0.003625986 2 6 0.023613715 -0.004885595 0.002255971 3 6 -0.015890615 0.004325384 -0.001670536 4 6 0.011978649 0.007560258 -0.005446975 5 6 -0.015406049 -0.017173206 0.005074442 6 6 0.005028588 0.010177960 -0.000504747 7 1 0.002078520 -0.004126098 -0.003691786 8 1 0.000043619 -0.000114356 -0.000147822 9 1 0.000734704 0.000067142 -0.000367194 10 1 -0.004398087 -0.000673419 -0.002555194 11 1 -0.001972691 -0.001763579 -0.000280612 12 1 0.004851149 0.001098440 0.000789178 13 1 0.002460557 -0.000799411 0.000096182 14 1 0.002161502 0.000343290 -0.000051376 15 1 -0.002746579 -0.000364605 0.002650127 16 1 -0.001545549 -0.000676303 0.000224355 ------------------------------------------------------------------- Cartesian Forces: Max 0.023613715 RMS 0.006590093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007792765 RMS 0.002321456 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 --- -0.06929 0.00322 0.01056 0.01374 0.01903 Eigenvalues --- 0.02277 0.02424 0.03051 0.03190 0.03486 Eigenvalues --- 0.03824 0.04182 0.04388 0.05385 0.06000 Eigenvalues --- 0.06142 0.06200 0.06236 0.06509 0.06950 Eigenvalues --- 0.07083 0.07766 0.11654 0.13260 0.14148 Eigenvalues --- 0.14766 0.16004 0.20189 0.35764 0.38800 Eigenvalues --- 0.39440 0.39479 0.39633 0.39908 0.40086 Eigenvalues --- 0.40176 0.40239 0.40507 0.40663 0.43218 Eigenvalues --- 0.44941 0.555891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12499 -0.00234 -0.00070 -0.16028 0.00062 R6 R7 R8 R9 R10 1 0.59767 0.00070 0.00236 -0.16347 0.00037 R11 R12 R13 R14 R15 1 0.00156 0.13175 0.00094 -0.00168 -0.00139 R16 A1 A2 A3 A4 1 -0.49389 -0.01421 -0.03219 -0.00004 0.01615 A5 A6 A7 A8 A9 1 -0.03298 0.01257 -0.10991 0.04365 0.04390 A10 A11 A12 A13 A14 1 -0.06514 -0.06355 -0.00042 -0.07405 -0.13231 A15 A16 A17 A18 A19 1 -0.02441 0.05003 0.03634 0.00258 0.01118 A20 A21 A22 A23 A24 1 0.01690 -0.02859 -0.02561 -0.02151 -0.00264 A25 A26 A27 A28 A29 1 0.10200 -0.01883 0.06098 0.10214 0.03975 A30 D1 D2 D3 D4 1 0.01279 0.08085 0.09849 -0.08555 -0.06791 D5 D6 D7 D8 D9 1 0.06065 0.19456 -0.07169 0.03669 0.17061 D10 D11 D12 D13 D14 1 -0.09564 -0.00972 0.00788 -0.01565 -0.00618 D15 D16 D17 D18 D19 1 0.01141 -0.01212 -0.02608 -0.00848 -0.03201 D20 D21 D22 D23 D24 1 -0.07066 -0.06428 0.11231 0.11869 -0.13820 D25 D26 D27 D28 D29 1 -0.13182 0.07099 -0.10433 0.07085 -0.10447 D30 D31 D32 D33 D34 1 0.04813 0.06577 0.00839 0.01817 0.01539 D35 D36 D37 D38 D39 1 0.00090 0.01068 0.00790 -0.00832 0.00146 D40 D41 D42 1 -0.00133 -0.02696 -0.02710 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00790 0.12499 -0.00267 -0.06929 2 R2 0.00144 -0.00234 -0.00107 0.00322 3 R3 0.00121 -0.00070 -0.00588 0.01056 4 R4 -0.03405 -0.16028 -0.00004 0.01374 5 R5 0.00000 0.00062 -0.00963 0.01903 6 R6 0.53447 0.59767 -0.00518 0.02277 7 R7 -0.00138 0.00070 -0.00372 0.02424 8 R8 -0.00115 0.00236 -0.00087 0.03051 9 R9 -0.00502 -0.16347 0.00170 0.03190 10 R10 -0.00115 0.00037 -0.00006 0.03486 11 R11 -0.00138 0.00156 0.00029 0.03824 12 R12 0.03079 0.13175 -0.00117 0.04182 13 R13 0.00001 0.00094 0.00232 0.04388 14 R14 0.00121 -0.00168 -0.00147 0.05385 15 R15 0.00145 -0.00139 -0.00171 0.06000 16 R16 -0.52045 -0.49389 -0.00230 0.06142 17 A1 -0.11730 -0.01421 0.00135 0.06200 18 A2 0.06124 -0.03219 -0.00357 0.06236 19 A3 0.03888 -0.00004 0.00003 0.06509 20 A4 0.07411 0.01615 0.00133 0.06950 21 A5 -0.03275 -0.03298 -0.00418 0.07083 22 A6 -0.04193 0.01257 0.00022 0.07766 23 A7 -0.12586 -0.10991 -0.00253 0.11654 24 A8 0.07906 0.04365 -0.00095 0.13260 25 A9 -0.00705 0.04390 -0.00415 0.14148 26 A10 0.04928 -0.06514 -0.00118 0.14766 27 A11 -0.00030 -0.06355 0.01267 0.16004 28 A12 -0.04377 -0.00042 0.00585 0.20189 29 A13 -0.07316 -0.07405 -0.00295 0.35764 30 A14 -0.01230 -0.13231 -0.00003 0.38800 31 A15 0.01680 -0.02441 -0.00066 0.39440 32 A16 -0.05777 0.05003 0.00009 0.39479 33 A17 0.11861 0.03634 -0.00011 0.39633 34 A18 -0.03871 0.00258 -0.00056 0.39908 35 A19 -0.07106 0.01118 0.00004 0.40086 36 A20 0.03282 0.01690 -0.00046 0.40176 37 A21 0.03978 -0.02859 -0.00010 0.40239 38 A22 0.00838 -0.02561 0.00019 0.40507 39 A23 -0.07304 -0.02151 0.00011 0.40663 40 A24 0.04065 -0.00264 -0.00120 0.43218 41 A25 0.06989 0.10200 -0.00022 0.44941 42 A26 -0.01170 -0.01883 -0.00338 0.55589 43 A27 0.00527 0.06098 0.000001000.00000 44 A28 0.12884 0.10214 0.000001000.00000 45 A29 0.00516 0.03975 0.000001000.00000 46 A30 -0.05464 0.01279 0.000001000.00000 47 D1 0.03292 0.08085 0.000001000.00000 48 D2 0.04295 0.09849 0.000001000.00000 49 D3 -0.02335 -0.08555 0.000001000.00000 50 D4 -0.01332 -0.06791 0.000001000.00000 51 D5 0.06462 0.06065 0.000001000.00000 52 D6 0.06296 0.19456 0.000001000.00000 53 D7 -0.01419 -0.07169 0.000001000.00000 54 D8 0.05584 0.03669 0.000001000.00000 55 D9 0.05419 0.17061 0.000001000.00000 56 D10 -0.02296 -0.09564 0.000001000.00000 57 D11 -0.07971 -0.00972 0.000001000.00000 58 D12 -0.14759 0.00788 0.000001000.00000 59 D13 -0.18800 -0.01565 0.000001000.00000 60 D14 -0.01574 -0.00618 0.000001000.00000 61 D15 -0.08362 0.01141 0.000001000.00000 62 D16 -0.12403 -0.01212 0.000001000.00000 63 D17 -0.05395 -0.02608 0.000001000.00000 64 D18 -0.12182 -0.00848 0.000001000.00000 65 D19 -0.16223 -0.03201 0.000001000.00000 66 D20 -0.04394 -0.07066 0.000001000.00000 67 D21 -0.05675 -0.06428 0.000001000.00000 68 D22 0.02440 0.11231 0.000001000.00000 69 D23 0.01159 0.11869 0.000001000.00000 70 D24 -0.02773 -0.13820 0.000001000.00000 71 D25 -0.04054 -0.13182 0.000001000.00000 72 D26 0.00910 0.07099 0.000001000.00000 73 D27 -0.06726 -0.10433 0.000001000.00000 74 D28 0.02093 0.07085 0.000001000.00000 75 D29 -0.05543 -0.10447 0.000001000.00000 76 D30 0.03954 0.04813 0.000001000.00000 77 D31 0.04958 0.06577 0.000001000.00000 78 D32 0.08526 0.00839 0.000001000.00000 79 D33 0.06487 0.01817 0.000001000.00000 80 D34 0.02580 0.01539 0.000001000.00000 81 D35 0.19214 0.00090 0.000001000.00000 82 D36 0.17176 0.01068 0.000001000.00000 83 D37 0.13269 0.00790 0.000001000.00000 84 D38 0.15249 -0.00832 0.000001000.00000 85 D39 0.13210 0.00146 0.000001000.00000 86 D40 0.09304 -0.00133 0.000001000.00000 87 D41 -0.07124 -0.02696 0.000001000.00000 88 D42 -0.05941 -0.02710 0.000001000.00000 RFO step: Lambda0=1.024471181D-04 Lambda=-8.68196441D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.02645574 RMS(Int)= 0.00095584 Iteration 2 RMS(Cart)= 0.00091010 RMS(Int)= 0.00047806 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00047806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58954 0.00059 0.00000 0.01060 0.01098 2.60052 R2 2.02775 0.00013 0.00000 0.00025 0.00025 2.02800 R3 2.02525 -0.00031 0.00000 0.00123 0.00123 2.02648 R4 2.60754 -0.00317 0.00000 -0.00182 -0.00146 2.60608 R5 2.03339 -0.00013 0.00000 0.00024 0.00024 2.03363 R6 4.20594 0.00075 0.00000 -0.03718 -0.03720 4.16875 R7 2.02677 0.00002 0.00000 0.00072 0.00072 2.02749 R8 2.02813 0.00009 0.00000 0.00038 0.00038 2.02850 R9 2.61804 -0.00258 0.00000 -0.00805 -0.00843 2.60961 R10 2.02760 -0.00006 0.00000 0.00083 0.00083 2.02843 R11 2.02585 0.00018 0.00000 0.00105 0.00105 2.02691 R12 2.59136 -0.00047 0.00000 0.00565 0.00530 2.59666 R13 2.03035 -0.00018 0.00000 0.00126 0.00126 2.03161 R14 2.02769 -0.00039 0.00000 0.00078 0.00078 2.02848 R15 2.02560 0.00009 0.00000 0.00082 0.00082 2.02642 R16 4.21357 0.00779 0.00000 -0.05813 -0.05812 4.15545 A1 2.05015 0.00163 0.00000 0.01452 0.01286 2.06301 A2 2.13993 -0.00143 0.00000 -0.02382 -0.02519 2.11475 A3 2.04971 -0.00146 0.00000 -0.01636 -0.01714 2.03256 A4 2.16808 0.00072 0.00000 -0.01923 -0.02002 2.14806 A5 2.04443 -0.00083 0.00000 0.00287 0.00266 2.04709 A6 2.04135 -0.00076 0.00000 0.00491 0.00474 2.04609 A7 1.70600 0.00332 0.00000 0.04057 0.04107 1.74707 A8 2.09391 -0.00093 0.00000 -0.00162 -0.00278 2.09114 A9 2.09999 -0.00005 0.00000 -0.00804 -0.00833 2.09166 A10 1.70010 0.00222 0.00000 0.02847 0.02796 1.72807 A11 1.62619 -0.00219 0.00000 -0.02165 -0.02162 1.60457 A12 2.03025 -0.00027 0.00000 -0.00814 -0.00814 2.02211 A13 1.75335 0.00290 0.00000 0.01673 0.01616 1.76951 A14 1.55898 -0.00063 0.00000 0.00748 0.00740 1.56638 A15 1.73898 0.00094 0.00000 0.01398 0.01443 1.75341 A16 2.06473 0.00009 0.00000 0.00514 0.00514 2.06988 A17 2.11573 -0.00056 0.00000 -0.00739 -0.00788 2.10786 A18 2.03437 -0.00083 0.00000 -0.01283 -0.01306 2.02131 A19 2.08827 0.00240 0.00000 0.01779 0.01787 2.10615 A20 2.08243 -0.00146 0.00000 -0.01204 -0.01247 2.06996 A21 2.08775 -0.00172 0.00000 -0.01480 -0.01527 2.07248 A22 2.07078 -0.00116 0.00000 -0.00393 -0.00442 2.06636 A23 2.12046 0.00124 0.00000 -0.00352 -0.00470 2.11576 A24 2.04679 -0.00133 0.00000 -0.01577 -0.01688 2.02991 A25 1.71115 0.00232 0.00000 0.04917 0.04938 1.76052 A26 1.73068 0.00180 0.00000 0.02176 0.02064 1.75132 A27 1.54798 -0.00032 0.00000 0.00781 0.00853 1.55651 A28 1.74431 0.00096 0.00000 0.01705 0.01625 1.76055 A29 1.55946 -0.00032 0.00000 0.02220 0.02242 1.58187 A30 1.68396 0.00301 0.00000 0.03254 0.03291 1.71686 D1 3.05724 -0.00140 0.00000 -0.00693 -0.00655 3.05069 D2 0.18197 0.00258 0.00000 0.04306 0.04318 0.22515 D3 -0.40490 -0.00615 0.00000 -0.10159 -0.10095 -0.50585 D4 3.00302 -0.00217 0.00000 -0.05160 -0.05122 2.95180 D5 -1.32598 0.00544 0.00000 0.08159 0.08147 -1.24451 D6 -3.12749 0.00099 0.00000 0.02291 0.02274 -3.10475 D7 0.38961 0.00488 0.00000 0.07903 0.07889 0.46849 D8 1.54972 0.00146 0.00000 0.03140 0.03148 1.58120 D9 -0.25180 -0.00299 0.00000 -0.02728 -0.02725 -0.27905 D10 -3.01788 0.00089 0.00000 0.02884 0.02890 -2.98899 D11 0.06199 0.00060 0.00000 0.00173 0.00086 0.06285 D12 2.13340 0.00081 0.00000 0.00996 0.00929 2.14269 D13 -2.11046 -0.00008 0.00000 -0.00069 -0.00143 -2.11189 D14 2.18682 0.00095 0.00000 0.01651 0.01674 2.20356 D15 -2.02496 0.00116 0.00000 0.02474 0.02518 -1.99978 D16 0.01436 0.00027 0.00000 0.01409 0.01446 0.02882 D17 -2.05310 0.00058 0.00000 0.00813 0.00791 -2.04518 D18 0.01831 0.00080 0.00000 0.01636 0.01635 0.03465 D19 2.05763 -0.00010 0.00000 0.00571 0.00563 2.06326 D20 1.22454 -0.00396 0.00000 -0.03773 -0.03808 1.18646 D21 -1.67918 -0.00004 0.00000 0.00713 0.00704 -1.67214 D22 -0.43212 -0.00486 0.00000 -0.05690 -0.05704 -0.48917 D23 2.94734 -0.00094 0.00000 -0.01203 -0.01193 2.93541 D24 3.11153 -0.00100 0.00000 -0.01172 -0.01214 3.09940 D25 0.20782 0.00292 0.00000 0.03315 0.03298 0.24080 D26 0.32975 0.00573 0.00000 0.08708 0.08694 0.41669 D27 -3.13881 0.00110 0.00000 0.00258 0.00304 -3.13577 D28 -3.05044 0.00184 0.00000 0.04247 0.04215 -3.00829 D29 -0.23582 -0.00280 0.00000 -0.04203 -0.04175 -0.27757 D30 1.22897 -0.00528 0.00000 -0.06459 -0.06472 1.16425 D31 -1.64630 -0.00130 0.00000 -0.01460 -0.01499 -1.66129 D32 0.13621 -0.00115 0.00000 -0.02587 -0.02533 0.11089 D33 -1.94068 0.00001 0.00000 -0.02761 -0.02717 -1.96785 D34 2.29381 0.00125 0.00000 -0.01594 -0.01556 2.27825 D35 -1.95194 -0.00392 0.00000 -0.05965 -0.05976 -2.01170 D36 2.25436 -0.00276 0.00000 -0.06139 -0.06160 2.19276 D37 0.20566 -0.00152 0.00000 -0.04971 -0.05000 0.15566 D38 2.27884 -0.00249 0.00000 -0.04565 -0.04528 2.23356 D39 0.20195 -0.00133 0.00000 -0.04739 -0.04712 0.15483 D40 -1.84675 -0.00009 0.00000 -0.03571 -0.03552 -1.88227 D41 -1.32377 0.00583 0.00000 0.05258 0.05275 -1.27101 D42 1.57922 0.00193 0.00000 0.00797 0.00796 1.58719 Item Value Threshold Converged? Maximum Force 0.007793 0.000450 NO RMS Force 0.002321 0.000300 NO Maximum Displacement 0.135377 0.001800 NO RMS Displacement 0.026422 0.001200 NO Predicted change in Energy=-3.858854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.162553 3.567231 -1.244863 2 6 0 2.394472 4.115408 -0.004109 3 6 0 2.339782 3.384211 1.163889 4 6 0 0.164564 3.046002 1.307072 5 6 0 -0.278884 3.623036 0.133448 6 6 0 0.028387 3.062664 -1.082983 7 1 0 2.141488 4.223795 -2.093494 8 1 0 2.331148 5.186247 0.081861 9 1 0 -0.632856 4.637812 0.160585 10 1 0 0.261061 2.015358 -1.118348 11 1 0 -0.306846 3.506212 -1.999930 12 1 0 2.375598 2.535340 -1.444312 13 1 0 2.496385 3.872142 2.106502 14 1 0 2.539178 2.329647 1.143753 15 1 0 0.335368 1.986449 1.326089 16 1 0 -0.041605 3.502929 2.255316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376138 0.000000 3 C 2.422188 1.379079 0.000000 4 C 3.282684 2.799164 2.206005 0.000000 5 C 2.804188 2.721798 2.824227 1.380945 0.000000 6 C 2.198968 2.805459 3.239502 2.393990 1.374095 7 H 1.073171 2.107435 3.369684 4.106005 3.343409 8 H 2.099960 1.076150 2.101951 3.282664 3.042788 9 H 3.306923 3.076482 3.378566 2.117586 1.075083 10 H 2.457638 3.194242 3.376898 2.637082 2.107880 11 H 2.582980 3.413436 4.126654 3.371985 2.136757 12 H 1.072365 2.138026 2.743097 3.566449 3.273940 13 H 3.381724 2.127027 1.072903 2.599805 3.414251 14 H 2.716421 2.127785 1.073438 2.485685 3.261141 15 H 3.528069 3.246814 2.449025 1.073400 2.116156 16 H 4.136871 3.378551 2.622272 1.072593 2.138469 6 7 8 9 10 6 C 0.000000 7 H 2.614298 0.000000 8 H 3.342032 2.386306 0.000000 9 H 2.113005 3.598508 3.015344 0.000000 10 H 1.073423 3.060083 3.972442 3.051560 0.000000 11 H 1.072337 2.553041 3.757045 2.460614 1.822731 12 H 2.432700 1.824040 3.059165 4.005855 2.201794 13 H 4.113281 4.229607 2.419369 3.763641 4.340965 14 H 3.435075 3.771700 3.054678 4.044261 3.225786 15 H 2.656333 4.467811 3.971140 3.053782 2.445737 16 H 3.367933 4.919115 3.631450 2.454677 3.699471 11 12 13 14 15 11 H 0.000000 12 H 2.906339 0.000000 13 H 4.985458 3.796039 0.000000 14 H 4.400784 2.601374 1.818794 0.000000 15 H 3.712751 3.484098 2.972352 2.237814 0.000000 16 H 4.263506 4.523975 2.569018 3.045095 1.818045 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.148126 -1.177958 0.142527 2 6 0 1.358714 0.060102 -0.420159 3 6 0 1.053624 1.241034 0.223409 4 6 0 -1.149718 1.166380 0.144848 5 6 0 -1.360042 -0.067107 -0.439345 6 6 0 -1.048469 -1.223814 0.233774 7 1 0 1.334155 -2.046827 -0.459267 8 1 0 1.491650 0.100923 -1.487286 9 1 0 -1.516034 -0.113359 -1.502044 10 1 0 -1.016367 -1.197353 1.306390 11 1 0 -1.203203 -2.186091 -0.213425 12 1 0 1.179841 -1.317179 1.205343 13 1 0 1.208029 2.177005 -0.277828 14 1 0 1.050361 1.279383 1.296157 15 1 0 -1.185650 1.240808 1.215061 16 1 0 -1.356192 2.070866 -0.393418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5278288 3.7105893 2.3756212 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.4877612580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.600476565 A.U. after 13 cycles Convg = 0.2875D-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 -0.007449964 0.003875028 0.001838897 2 6 0.011306901 -0.004125836 0.001639530 3 6 -0.008371149 0.003680744 -0.001261468 4 6 0.007328765 0.003732636 -0.002897055 5 6 -0.009840014 -0.008575410 0.003846471 6 6 0.005668851 0.005458710 -0.000879033 7 1 0.001187874 -0.002733581 -0.002443714 8 1 0.000225566 -0.000097952 -0.000029263 9 1 0.000316466 0.000153217 -0.000211588 10 1 -0.002550131 -0.000491959 -0.002041762 11 1 -0.001127599 -0.000538098 -0.000021616 12 1 0.003083387 0.000619587 0.000345702 13 1 0.001114118 -0.000802354 0.000370461 14 1 0.001289787 0.000189260 0.000076736 15 1 -0.001512569 -0.000233173 0.001586321 16 1 -0.000670292 -0.000110820 0.000081382 ------------------------------------------------------------------- Cartesian Forces: Max 0.011306901 RMS 0.003756101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003410757 RMS 0.001224403 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 --- -0.06956 0.00275 0.01228 0.01372 0.01818 Eigenvalues --- 0.02236 0.02459 0.03044 0.03166 0.03447 Eigenvalues --- 0.03799 0.04185 0.04364 0.05359 0.05981 Eigenvalues --- 0.06118 0.06193 0.06200 0.06475 0.06906 Eigenvalues --- 0.07022 0.07731 0.11631 0.13188 0.13943 Eigenvalues --- 0.14610 0.15989 0.19821 0.35688 0.38798 Eigenvalues --- 0.39432 0.39478 0.39632 0.39906 0.40086 Eigenvalues --- 0.40174 0.40239 0.40507 0.40663 0.43194 Eigenvalues --- 0.44907 0.556001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12589 -0.00224 -0.00048 -0.15925 0.00061 R6 R7 R8 R9 R10 1 0.59243 0.00080 0.00242 -0.16357 0.00042 R11 R12 R13 R14 R15 1 0.00171 0.13234 0.00105 -0.00154 -0.00124 R16 A1 A2 A3 A4 1 -0.50201 -0.01674 -0.04084 -0.00530 0.01512 A5 A6 A7 A8 A9 1 -0.03306 0.01183 -0.10565 0.05123 0.04583 A10 A11 A12 A13 A14 1 -0.06463 -0.06558 0.00143 -0.07221 -0.13051 A15 A16 A17 A18 A19 1 -0.02445 0.05417 0.03802 0.00472 0.01093 A20 A21 A22 A23 A24 1 0.01630 -0.02898 -0.02967 -0.02737 -0.00760 A25 A26 A27 A28 A29 1 0.10436 -0.01725 0.06516 0.10242 0.04081 A30 D1 D2 D3 D4 1 0.01734 0.07945 0.10022 -0.09203 -0.07126 D5 D6 D7 D8 D9 1 0.06581 0.19429 -0.06363 0.03749 0.16596 D10 D11 D12 D13 D14 1 -0.09195 -0.00851 0.00952 -0.01435 -0.00641 D15 D16 D17 D18 D19 1 0.01162 -0.01225 -0.02525 -0.00722 -0.03109 D20 D21 D22 D23 D24 1 -0.07395 -0.06225 0.10555 0.11725 -0.13889 D25 D26 D27 D28 D29 1 -0.12719 0.07812 -0.10153 0.07362 -0.10603 D30 D31 D32 D33 D34 1 0.04097 0.06174 0.00535 0.01430 0.01357 D35 D36 D37 D38 D39 1 -0.00559 0.00336 0.00262 -0.01173 -0.00278 D40 D41 D42 1 -0.00352 -0.01988 -0.02438 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00631 0.12589 -0.00020 -0.06956 2 R2 0.00144 -0.00224 -0.00184 0.00275 3 R3 0.00120 -0.00048 -0.00273 0.01228 4 R4 -0.03417 -0.15925 -0.00124 0.01372 5 R5 0.00000 0.00061 -0.00670 0.01818 6 R6 0.53448 0.59243 0.00242 0.02236 7 R7 -0.00140 0.00080 0.00146 0.02459 8 R8 -0.00116 0.00242 -0.00049 0.03044 9 R9 -0.00385 -0.16357 0.00096 0.03166 10 R10 -0.00116 0.00042 0.00006 0.03447 11 R11 -0.00140 0.00171 0.00015 0.03799 12 R12 0.03137 0.13234 -0.00046 0.04185 13 R13 0.00001 0.00105 0.00124 0.04364 14 R14 0.00120 -0.00154 -0.00072 0.05359 15 R15 0.00144 -0.00124 -0.00104 0.05981 16 R16 -0.52384 -0.50201 -0.00128 0.06118 17 A1 -0.11921 -0.01674 -0.00131 0.06193 18 A2 0.05875 -0.04084 0.00138 0.06200 19 A3 0.03787 -0.00530 0.00010 0.06475 20 A4 0.07235 0.01512 0.00091 0.06906 21 A5 -0.02945 -0.03306 -0.00187 0.07022 22 A6 -0.04393 0.01183 0.00001 0.07731 23 A7 -0.12884 -0.10565 -0.00040 0.11631 24 A8 0.07995 0.05123 -0.00004 0.13188 25 A9 -0.00435 0.04583 -0.00194 0.13943 26 A10 0.04959 -0.06463 -0.00011 0.14610 27 A11 -0.00090 -0.06558 0.00579 0.15989 28 A12 -0.04270 0.00143 0.00288 0.19821 29 A13 -0.07264 -0.07221 -0.00234 0.35688 30 A14 -0.01014 -0.13051 0.00004 0.38798 31 A15 0.01338 -0.02445 -0.00033 0.39432 32 A16 -0.05694 0.05417 0.00004 0.39478 33 A17 0.11973 0.03802 0.00003 0.39632 34 A18 -0.03803 0.00472 -0.00014 0.39906 35 A19 -0.07257 0.01093 -0.00004 0.40086 36 A20 0.03161 0.01630 -0.00021 0.40174 37 A21 0.04265 -0.02898 0.00008 0.40239 38 A22 0.00331 -0.02967 0.00033 0.40507 39 A23 -0.07525 -0.02737 0.00015 0.40663 40 A24 0.04083 -0.00760 -0.00031 0.43194 41 A25 0.07089 0.10436 -0.00079 0.44907 42 A26 -0.00893 -0.01725 -0.00053 0.55600 43 A27 0.00461 0.06516 0.000001000.00000 44 A28 0.12917 0.10242 0.000001000.00000 45 A29 0.00536 0.04081 0.000001000.00000 46 A30 -0.05294 0.01734 0.000001000.00000 47 D1 0.02616 0.07945 0.000001000.00000 48 D2 0.03892 0.10022 0.000001000.00000 49 D3 -0.02748 -0.09203 0.000001000.00000 50 D4 -0.01472 -0.07126 0.000001000.00000 51 D5 0.06645 0.06581 0.000001000.00000 52 D6 0.06198 0.19429 0.000001000.00000 53 D7 -0.01371 -0.06363 0.000001000.00000 54 D8 0.05612 0.03749 0.000001000.00000 55 D9 0.05165 0.16596 0.000001000.00000 56 D10 -0.02404 -0.09195 0.000001000.00000 57 D11 -0.07852 -0.00851 0.000001000.00000 58 D12 -0.14703 0.00952 0.000001000.00000 59 D13 -0.18675 -0.01435 0.000001000.00000 60 D14 -0.01723 -0.00641 0.000001000.00000 61 D15 -0.08574 0.01162 0.000001000.00000 62 D16 -0.12546 -0.01225 0.000001000.00000 63 D17 -0.05512 -0.02525 0.000001000.00000 64 D18 -0.12363 -0.00722 0.000001000.00000 65 D19 -0.16335 -0.03109 0.000001000.00000 66 D20 -0.04101 -0.07395 0.000001000.00000 67 D21 -0.05504 -0.06225 0.000001000.00000 68 D22 0.02699 0.10555 0.000001000.00000 69 D23 0.01296 0.11725 0.000001000.00000 70 D24 -0.02456 -0.13889 0.000001000.00000 71 D25 -0.03859 -0.12719 0.000001000.00000 72 D26 0.00965 0.07812 0.000001000.00000 73 D27 -0.06593 -0.10153 0.000001000.00000 74 D28 0.02191 0.07362 0.000001000.00000 75 D29 -0.05367 -0.10603 0.000001000.00000 76 D30 0.03736 0.04097 0.000001000.00000 77 D31 0.05012 0.06174 0.000001000.00000 78 D32 0.08243 0.00535 0.000001000.00000 79 D33 0.06237 0.01430 0.000001000.00000 80 D34 0.02461 0.01357 0.000001000.00000 81 D35 0.18957 -0.00559 0.000001000.00000 82 D36 0.16951 0.00336 0.000001000.00000 83 D37 0.13175 0.00262 0.000001000.00000 84 D38 0.15074 -0.01173 0.000001000.00000 85 D39 0.13068 -0.00278 0.000001000.00000 86 D40 0.09292 -0.00352 0.000001000.00000 87 D41 -0.07067 -0.01988 0.000001000.00000 88 D42 -0.05842 -0.02438 0.000001000.00000 RFO step: Lambda0=5.624622267D-07 Lambda=-3.91054694D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.02836110 RMS(Int)= 0.00067106 Iteration 2 RMS(Cart)= 0.00074406 RMS(Int)= 0.00030039 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00030039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60052 0.00096 0.00000 0.00365 0.00366 2.60418 R2 2.02800 0.00024 0.00000 0.00046 0.00046 2.02846 R3 2.02648 -0.00005 0.00000 0.00227 0.00227 2.02875 R4 2.60608 -0.00199 0.00000 -0.00063 -0.00049 2.60559 R5 2.03363 -0.00011 0.00000 0.00024 0.00024 2.03387 R6 4.16875 -0.00015 0.00000 -0.06400 -0.06395 4.10480 R7 2.02749 0.00012 0.00000 0.00072 0.00072 2.02821 R8 2.02850 0.00005 0.00000 0.00075 0.00075 2.02926 R9 2.60961 -0.00093 0.00000 0.00139 0.00127 2.61088 R10 2.02843 0.00002 0.00000 0.00043 0.00043 2.02886 R11 2.02691 0.00015 0.00000 0.00126 0.00126 2.02817 R12 2.59666 0.00137 0.00000 0.00992 0.00990 2.60656 R13 2.03161 0.00004 0.00000 0.00078 0.00078 2.03239 R14 2.02848 -0.00001 0.00000 0.00038 0.00038 2.02886 R15 2.02642 0.00015 0.00000 0.00148 0.00148 2.02790 R16 4.15545 0.00254 0.00000 -0.05771 -0.05777 4.09768 A1 2.06301 0.00108 0.00000 0.02101 0.02059 2.08360 A2 2.11475 -0.00096 0.00000 -0.02629 -0.02702 2.08773 A3 2.03256 -0.00105 0.00000 -0.01873 -0.01931 2.01325 A4 2.14806 0.00073 0.00000 -0.00502 -0.00510 2.14296 A5 2.04709 -0.00055 0.00000 -0.00127 -0.00145 2.04564 A6 2.04609 -0.00068 0.00000 -0.00134 -0.00146 2.04462 A7 1.74707 0.00174 0.00000 0.02738 0.02719 1.77426 A8 2.09114 -0.00012 0.00000 0.00094 0.00009 2.09123 A9 2.09166 -0.00030 0.00000 -0.00924 -0.00934 2.08232 A10 1.72807 0.00085 0.00000 0.02226 0.02222 1.75029 A11 1.60457 -0.00094 0.00000 -0.00623 -0.00615 1.59842 A12 2.02211 -0.00030 0.00000 -0.01052 -0.01069 2.01142 A13 1.76951 0.00140 0.00000 0.02684 0.02635 1.79587 A14 1.56638 -0.00040 0.00000 0.00624 0.00635 1.57273 A15 1.75341 0.00061 0.00000 0.01337 0.01363 1.76704 A16 2.06988 0.00032 0.00000 0.00129 0.00083 2.07070 A17 2.10786 -0.00059 0.00000 -0.01066 -0.01103 2.09682 A18 2.02131 -0.00043 0.00000 -0.01101 -0.01131 2.01000 A19 2.10615 0.00086 0.00000 0.00036 -0.00039 2.10576 A20 2.06996 -0.00061 0.00000 -0.00480 -0.00500 2.06496 A21 2.07248 -0.00081 0.00000 -0.00742 -0.00755 2.06493 A22 2.06636 -0.00038 0.00000 0.00505 0.00471 2.07107 A23 2.11576 0.00029 0.00000 -0.01476 -0.01587 2.09989 A24 2.02991 -0.00081 0.00000 -0.01354 -0.01387 2.01604 A25 1.76052 0.00089 0.00000 0.01657 0.01614 1.77666 A26 1.75132 0.00083 0.00000 0.00508 0.00493 1.75625 A27 1.55651 0.00042 0.00000 0.03429 0.03485 1.59136 A28 1.76055 0.00085 0.00000 0.03588 0.03530 1.79585 A29 1.58187 -0.00023 0.00000 -0.00726 -0.00721 1.57466 A30 1.71686 0.00151 0.00000 0.02817 0.02861 1.74547 D1 3.05069 -0.00060 0.00000 0.00169 0.00163 3.05232 D2 0.22515 0.00134 0.00000 0.02983 0.02983 0.25498 D3 -0.50585 -0.00337 0.00000 -0.06743 -0.06707 -0.57292 D4 2.95180 -0.00143 0.00000 -0.03929 -0.03887 2.91293 D5 -1.24451 0.00263 0.00000 0.05028 0.05053 -1.19398 D6 -3.10475 0.00051 0.00000 0.00526 0.00542 -3.09933 D7 0.46849 0.00249 0.00000 0.05706 0.05703 0.52552 D8 1.58120 0.00071 0.00000 0.02217 0.02236 1.60355 D9 -0.27905 -0.00141 0.00000 -0.02285 -0.02276 -0.30181 D10 -2.98899 0.00057 0.00000 0.02895 0.02885 -2.96013 D11 0.06285 -0.00022 0.00000 -0.02478 -0.02479 0.03807 D12 2.14269 0.00017 0.00000 -0.01915 -0.01923 2.12347 D13 -2.11189 -0.00031 0.00000 -0.02796 -0.02819 -2.14007 D14 2.20356 0.00045 0.00000 -0.00853 -0.00820 2.19537 D15 -1.99978 0.00083 0.00000 -0.00290 -0.00264 -2.00242 D16 0.02882 0.00036 0.00000 -0.01171 -0.01160 0.01722 D17 -2.04518 0.00006 0.00000 -0.01786 -0.01775 -2.06293 D18 0.03465 0.00044 0.00000 -0.01223 -0.01219 0.02247 D19 2.06326 -0.00004 0.00000 -0.02104 -0.02115 2.04211 D20 1.18646 -0.00244 0.00000 -0.04685 -0.04686 1.13960 D21 -1.67214 -0.00007 0.00000 0.00179 0.00190 -1.67025 D22 -0.48917 -0.00285 0.00000 -0.06976 -0.06968 -0.55885 D23 2.93541 -0.00047 0.00000 -0.02111 -0.02092 2.91449 D24 3.09940 -0.00096 0.00000 -0.01594 -0.01620 3.08320 D25 0.24080 0.00142 0.00000 0.03271 0.03256 0.27336 D26 0.41669 0.00341 0.00000 0.08949 0.08943 0.50612 D27 -3.13577 0.00074 0.00000 0.02250 0.02294 -3.11284 D28 -3.00829 0.00106 0.00000 0.04120 0.04108 -2.96721 D29 -0.27757 -0.00161 0.00000 -0.02579 -0.02541 -0.30299 D30 1.16425 -0.00255 0.00000 -0.02269 -0.02301 1.14124 D31 -1.66129 -0.00061 0.00000 0.00545 0.00519 -1.65610 D32 0.11089 -0.00049 0.00000 -0.03908 -0.03952 0.07137 D33 -1.96785 -0.00015 0.00000 -0.04691 -0.04708 -2.01492 D34 2.27825 0.00058 0.00000 -0.03437 -0.03417 2.24407 D35 -2.01170 -0.00222 0.00000 -0.06881 -0.06905 -2.08075 D36 2.19276 -0.00188 0.00000 -0.07664 -0.07661 2.11615 D37 0.15566 -0.00115 0.00000 -0.06410 -0.06371 0.09195 D38 2.23356 -0.00129 0.00000 -0.05686 -0.05705 2.17651 D39 0.15483 -0.00095 0.00000 -0.06469 -0.06461 0.09022 D40 -1.88227 -0.00023 0.00000 -0.05216 -0.05171 -1.93397 D41 -1.27101 0.00330 0.00000 0.07631 0.07630 -1.19471 D42 1.58719 0.00095 0.00000 0.02802 0.02795 1.61514 Item Value Threshold Converged? Maximum Force 0.003411 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.089318 0.001800 NO RMS Displacement 0.028152 0.001200 NO Predicted change in Energy=-1.880450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.151985 3.552418 -1.241878 2 6 0 2.407598 4.113110 -0.009249 3 6 0 2.320697 3.400150 1.167731 4 6 0 0.183207 3.038859 1.305239 5 6 0 -0.301118 3.608178 0.143269 6 6 0 0.039098 3.089582 -1.088750 7 1 0 2.155107 4.176530 -2.115201 8 1 0 2.362885 5.186089 0.062091 9 1 0 -0.677281 4.614808 0.186735 10 1 0 0.259044 2.041378 -1.163350 11 1 0 -0.318791 3.551908 -1.988615 12 1 0 2.388412 2.519491 -1.414233 13 1 0 2.492191 3.894291 2.104937 14 1 0 2.528454 2.346626 1.160690 15 1 0 0.361254 1.980270 1.324278 16 1 0 -0.042947 3.480792 2.256783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378074 0.000000 3 C 2.420302 1.378819 0.000000 4 C 3.260005 2.798179 2.172166 0.000000 5 C 2.817703 2.759594 2.822536 1.381619 0.000000 6 C 2.168400 2.796913 3.223950 2.398859 1.379333 7 H 1.073414 2.121982 3.377547 4.108782 3.384782 8 H 2.100879 1.076278 2.100904 3.302576 3.097305 9 H 3.342806 3.131548 3.380181 2.115445 1.075496 10 H 2.423351 3.200047 3.395675 2.663578 2.115631 11 H 2.581153 3.415558 4.117335 3.371156 2.132699 12 H 1.073566 2.124611 2.728861 3.539520 3.293117 13 H 3.381388 2.127162 1.073285 2.588954 3.425284 14 H 2.714405 2.122222 1.073837 2.449543 3.260849 15 H 3.501931 3.242657 2.424868 1.073627 2.117452 16 H 4.130798 3.397043 2.603720 1.073260 2.133031 6 7 8 9 10 6 C 0.000000 7 H 2.590860 0.000000 8 H 3.334631 2.408938 0.000000 9 H 2.113380 3.676060 3.095885 0.000000 10 H 1.073625 3.009974 3.977066 3.053191 0.000000 11 H 1.073120 2.554672 3.750643 2.447533 1.815669 12 H 2.439307 1.814267 3.048103 4.043752 2.196757 13 H 4.106684 4.242976 2.420472 3.774149 4.370575 14 H 3.436402 3.770862 3.049079 4.045983 3.262600 15 H 2.675268 4.457744 3.984585 3.051778 2.490476 16 H 3.369328 4.942645 3.675968 2.444069 3.722958 11 12 13 14 15 11 H 0.000000 12 H 2.953769 0.000000 13 H 4.977550 3.779603 0.000000 14 H 4.413347 2.584516 1.813334 0.000000 15 H 3.729312 3.449575 2.968804 2.204027 0.000000 16 H 4.254944 4.506880 2.573123 3.016597 1.812322 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144378 -1.167907 0.151701 2 6 0 1.370802 0.065854 -0.418959 3 6 0 1.030502 1.249201 0.201550 4 6 0 -1.139368 1.158478 0.159856 5 6 0 -1.385484 -0.069103 -0.424387 6 6 0 -1.022047 -1.236913 0.213338 7 1 0 1.354704 -2.056059 -0.413249 8 1 0 1.520133 0.095267 -1.484421 9 1 0 -1.569444 -0.102266 -1.483515 10 1 0 -0.995227 -1.250766 1.286539 11 1 0 -1.191854 -2.186390 -0.257029 12 1 0 1.200304 -1.277515 1.218191 13 1 0 1.192999 2.182403 -0.303096 14 1 0 1.037403 1.301256 1.274102 15 1 0 -1.165144 1.233277 1.230563 16 1 0 -1.376572 2.063129 -0.366670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359497 3.7265937 2.3747737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.6023387958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.602212437 A.U. after 12 cycles Convg = 0.8080D-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 -0.004060561 0.000157780 0.000926488 2 6 0.005665151 0.000925913 0.000783446 3 6 -0.003821331 0.000720456 -0.000636816 4 6 0.002433536 0.002082333 -0.000962064 5 6 -0.001899214 -0.005603220 0.000915575 6 6 0.002213545 0.003143798 -0.000526451 7 1 0.000982472 -0.000676239 -0.000584081 8 1 -0.000074489 0.000150807 0.000103036 9 1 0.000089829 0.000013944 -0.000108216 10 1 -0.002024109 -0.000357866 -0.000836368 11 1 -0.000156911 -0.000282783 -0.000294104 12 1 0.000277257 -0.000001881 -0.000079747 13 1 0.000182210 -0.000204820 0.000186648 14 1 0.000854619 0.000040914 0.000140864 15 1 -0.000690567 -0.000148206 0.000748679 16 1 0.000028563 0.000039072 0.000223109 ------------------------------------------------------------------- Cartesian Forces: Max 0.005665151 RMS 0.001692779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001709176 RMS 0.000610965 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 --- -0.06942 0.00372 0.00930 0.01418 0.01816 Eigenvalues --- 0.02247 0.02556 0.03089 0.03159 0.03484 Eigenvalues --- 0.03768 0.04154 0.04354 0.05335 0.05951 Eigenvalues --- 0.06092 0.06175 0.06193 0.06444 0.06858 Eigenvalues --- 0.07012 0.07693 0.11639 0.13115 0.13758 Eigenvalues --- 0.14451 0.16003 0.19510 0.35607 0.38796 Eigenvalues --- 0.39425 0.39478 0.39631 0.39905 0.40085 Eigenvalues --- 0.40173 0.40239 0.40507 0.40663 0.43177 Eigenvalues --- 0.44862 0.555921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12600 -0.00220 -0.00048 -0.15813 0.00063 R6 R7 R8 R9 R10 1 0.59274 0.00084 0.00242 -0.16388 0.00047 R11 R12 R13 R14 R15 1 0.00173 0.13215 0.00108 -0.00149 -0.00122 R16 A1 A2 A3 A4 1 -0.50419 -0.01955 -0.04575 -0.00777 0.01551 A5 A6 A7 A8 A9 1 -0.03353 0.01118 -0.10395 0.05600 0.04958 A10 A11 A12 A13 A14 1 -0.06543 -0.06735 0.00457 -0.07303 -0.12929 A15 A16 A17 A18 A19 1 -0.02655 0.05839 0.04233 0.00817 0.01039 A20 A21 A22 A23 A24 1 0.01605 -0.02854 -0.03293 -0.03205 -0.01043 A25 A26 A27 A28 A29 1 0.10404 -0.01679 0.06668 0.10079 0.04130 A30 D1 D2 D3 D4 1 0.01958 0.07914 0.10031 -0.09058 -0.06940 D5 D6 D7 D8 D9 1 0.06654 0.19389 -0.06087 0.03715 0.16450 D10 D11 D12 D13 D14 1 -0.09026 -0.00592 0.01072 -0.01217 -0.00638 D15 D16 D17 D18 D19 1 0.01026 -0.01263 -0.02401 -0.00738 -0.03026 D20 D21 D22 D23 D24 1 -0.07242 -0.05992 0.10473 0.11723 -0.13764 D25 D26 D27 D28 D29 1 -0.12514 0.07852 -0.09961 0.07430 -0.10383 D30 D31 D32 D33 D34 1 0.03806 0.05923 0.00300 0.01260 0.01328 D35 D36 D37 D38 D39 1 -0.00717 0.00242 0.00310 -0.01189 -0.00229 D40 D41 D42 1 -0.00161 -0.01880 -0.02303 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02111 0.12600 -0.00001 -0.06942 2 R2 0.00134 -0.00220 -0.00125 0.00372 3 R3 0.00108 -0.00048 0.00304 0.00930 4 R4 -0.03774 -0.15813 0.00085 0.01418 5 R5 -0.00002 0.00063 0.00237 0.01816 6 R6 0.52039 0.59274 -0.00109 0.02247 7 R7 -0.00179 0.00084 0.00010 0.02556 8 R8 -0.00151 0.00242 -0.00022 0.03089 9 R9 -0.00884 -0.16388 0.00049 0.03159 10 R10 -0.00152 0.00047 0.00052 0.03484 11 R11 -0.00179 0.00173 0.00029 0.03768 12 R12 0.01914 0.13215 -0.00040 0.04154 13 R13 -0.00005 0.00108 0.00025 0.04354 14 R14 0.00108 -0.00149 -0.00079 0.05335 15 R15 0.00133 -0.00122 -0.00074 0.05951 16 R16 -0.63443 -0.50419 -0.00047 0.06092 17 A1 -0.13733 -0.01955 0.00079 0.06175 18 A2 0.05674 -0.04575 0.00002 0.06193 19 A3 0.04889 -0.00777 -0.00027 0.06444 20 A4 0.02754 0.01551 0.00024 0.06858 21 A5 -0.00700 -0.03353 -0.00021 0.07012 22 A6 -0.02379 0.01118 -0.00001 0.07693 23 A7 -0.14021 -0.10395 -0.00221 0.11639 24 A8 -0.05798 0.05600 0.00052 0.13115 25 A9 0.05878 0.04958 -0.00057 0.13758 26 A10 0.05141 -0.06543 -0.00068 0.14451 27 A11 0.01833 -0.06735 0.00149 0.16003 28 A12 0.03860 0.00457 0.00133 0.19510 29 A13 -0.09409 -0.07303 -0.00084 0.35607 30 A14 -0.00510 -0.12929 -0.00016 0.38796 31 A15 0.04138 -0.02655 -0.00006 0.39425 32 A16 0.04379 0.05839 0.00003 0.39478 33 A17 -0.05236 0.04233 -0.00018 0.39631 34 A18 0.04265 0.00817 -0.00002 0.39905 35 A19 -0.03745 0.01039 0.00002 0.40085 36 A20 0.01652 0.01605 -0.00005 0.40173 37 A21 0.01941 -0.02854 -0.00018 0.40239 38 A22 0.02070 -0.03293 0.00019 0.40507 39 A23 -0.10161 -0.03205 0.00021 0.40663 40 A24 0.04822 -0.01043 -0.00068 0.43177 41 A25 0.10025 0.10404 0.00032 0.44862 42 A26 -0.03077 -0.01679 0.00029 0.55592 43 A27 0.00880 0.06668 0.000001000.00000 44 A28 0.10913 0.10079 0.000001000.00000 45 A29 0.03033 0.04130 0.000001000.00000 46 A30 -0.05917 0.01958 0.000001000.00000 47 D1 0.02312 0.07914 0.000001000.00000 48 D2 0.03897 0.10031 0.000001000.00000 49 D3 -0.03645 -0.09058 0.000001000.00000 50 D4 -0.02059 -0.06940 0.000001000.00000 51 D5 0.04033 0.06654 0.000001000.00000 52 D6 0.09665 0.19389 0.000001000.00000 53 D7 -0.00468 -0.06087 0.000001000.00000 54 D8 0.02757 0.03715 0.000001000.00000 55 D9 0.08388 0.16450 0.000001000.00000 56 D10 -0.01745 -0.09026 0.000001000.00000 57 D11 -0.00678 -0.00592 0.000001000.00000 58 D12 0.02478 0.01072 0.000001000.00000 59 D13 0.07139 -0.01217 0.000001000.00000 60 D14 -0.10029 -0.00638 0.000001000.00000 61 D15 -0.06873 0.01026 0.000001000.00000 62 D16 -0.02212 -0.01263 0.000001000.00000 63 D17 -0.05070 -0.02401 0.000001000.00000 64 D18 -0.01914 -0.00738 0.000001000.00000 65 D19 0.02746 -0.03026 0.000001000.00000 66 D20 -0.04695 -0.07242 0.000001000.00000 67 D21 -0.04575 -0.05992 0.000001000.00000 68 D22 0.00046 0.10473 0.000001000.00000 69 D23 0.00166 0.11723 0.000001000.00000 70 D24 -0.08709 -0.13764 0.000001000.00000 71 D25 -0.08589 -0.12514 0.000001000.00000 72 D26 0.01405 0.07852 0.000001000.00000 73 D27 -0.04843 -0.09961 0.000001000.00000 74 D28 0.01231 0.07430 0.000001000.00000 75 D29 -0.05016 -0.10383 0.000001000.00000 76 D30 0.05124 0.03806 0.000001000.00000 77 D31 0.06709 0.05923 0.000001000.00000 78 D32 0.07077 0.00300 0.000001000.00000 79 D33 0.02666 0.01260 0.000001000.00000 80 D34 -0.02316 0.01328 0.000001000.00000 81 D35 0.19482 -0.00717 0.000001000.00000 82 D36 0.15071 0.00242 0.000001000.00000 83 D37 0.10089 0.00310 0.000001000.00000 84 D38 0.14636 -0.01189 0.000001000.00000 85 D39 0.10226 -0.00229 0.000001000.00000 86 D40 0.05243 -0.00161 0.000001000.00000 87 D41 -0.09140 -0.01880 0.000001000.00000 88 D42 -0.09314 -0.02303 0.000001000.00000 RFO step: Lambda0=1.010203636D-09 Lambda=-1.64755396D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.03381559 RMS(Int)= 0.00096094 Iteration 2 RMS(Cart)= 0.00093773 RMS(Int)= 0.00037235 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00037235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60418 0.00130 0.00000 0.01246 0.01291 2.61709 R2 2.02846 0.00008 0.00000 0.00119 0.00119 2.02965 R3 2.02875 0.00008 0.00000 0.00062 0.00062 2.02936 R4 2.60559 -0.00027 0.00000 0.00698 0.00721 2.61280 R5 2.03387 0.00016 0.00000 -0.00001 -0.00001 2.03386 R6 4.10480 -0.00036 0.00000 -0.05498 -0.05502 4.04978 R7 2.02821 0.00010 0.00000 0.00090 0.00090 2.02912 R8 2.02926 0.00012 0.00000 0.00011 0.00011 2.02936 R9 2.61088 -0.00041 0.00000 -0.00444 -0.00470 2.60618 R10 2.02886 0.00004 0.00000 0.00162 0.00162 2.03048 R11 2.02817 0.00021 0.00000 0.00081 0.00081 2.02897 R12 2.60656 -0.00004 0.00000 -0.00334 -0.00378 2.60278 R13 2.03239 -0.00002 0.00000 0.00172 0.00172 2.03411 R14 2.02886 -0.00001 0.00000 0.00142 0.00142 2.03028 R15 2.02790 0.00018 0.00000 0.00124 0.00124 2.02915 R16 4.09768 0.00050 0.00000 -0.05359 -0.05354 4.04414 A1 2.08360 -0.00048 0.00000 -0.00532 -0.00652 2.07708 A2 2.08773 0.00032 0.00000 -0.00497 -0.00491 2.08282 A3 2.01325 -0.00026 0.00000 -0.00912 -0.00907 2.00418 A4 2.14296 -0.00040 0.00000 -0.03256 -0.03316 2.10980 A5 2.04564 0.00000 0.00000 0.00893 0.00893 2.05458 A6 2.04462 0.00010 0.00000 0.01285 0.01283 2.05746 A7 1.77426 0.00073 0.00000 0.04200 0.04252 1.81678 A8 2.09123 -0.00044 0.00000 -0.00247 -0.00313 2.08809 A9 2.08232 0.00023 0.00000 -0.01101 -0.01146 2.07086 A10 1.75029 0.00046 0.00000 0.01442 0.01380 1.76409 A11 1.59842 -0.00047 0.00000 -0.01571 -0.01553 1.58289 A12 2.01142 -0.00012 0.00000 -0.00677 -0.00685 2.00456 A13 1.79587 0.00026 0.00000 -0.00366 -0.00386 1.79201 A14 1.57273 0.00034 0.00000 0.02228 0.02199 1.59472 A15 1.76704 -0.00019 0.00000 -0.00050 -0.00011 1.76693 A16 2.07070 -0.00018 0.00000 0.00325 0.00358 2.07429 A17 2.09682 0.00024 0.00000 -0.00386 -0.00422 2.09260 A18 2.01000 -0.00027 0.00000 -0.00755 -0.00762 2.00238 A19 2.10576 0.00149 0.00000 0.02901 0.02949 2.13525 A20 2.06496 -0.00088 0.00000 -0.01880 -0.01906 2.04590 A21 2.06493 -0.00079 0.00000 -0.01785 -0.01831 2.04662 A22 2.07107 -0.00061 0.00000 0.00052 0.00071 2.07178 A23 2.09989 0.00066 0.00000 -0.00408 -0.00427 2.09563 A24 2.01604 -0.00053 0.00000 -0.01405 -0.01465 2.00139 A25 1.77666 0.00107 0.00000 0.05170 0.05211 1.82877 A26 1.75625 0.00048 0.00000 0.01937 0.01865 1.77490 A27 1.59136 -0.00066 0.00000 -0.03280 -0.03260 1.55876 A28 1.79585 -0.00054 0.00000 -0.01306 -0.01373 1.78212 A29 1.57466 0.00091 0.00000 0.04501 0.04529 1.61996 A30 1.74547 0.00061 0.00000 0.00812 0.00826 1.75373 D1 3.05232 -0.00001 0.00000 0.00786 0.00814 3.06047 D2 0.25498 0.00099 0.00000 0.04081 0.04076 0.29574 D3 -0.57292 -0.00106 0.00000 -0.03915 -0.03891 -0.61183 D4 2.91293 -0.00006 0.00000 -0.00620 -0.00629 2.90663 D5 -1.19398 0.00155 0.00000 0.08083 0.08061 -1.11336 D6 -3.09933 0.00069 0.00000 0.03568 0.03539 -3.06394 D7 0.52552 0.00150 0.00000 0.08415 0.08388 0.60940 D8 1.60355 0.00054 0.00000 0.04718 0.04721 1.65076 D9 -0.30181 -0.00033 0.00000 0.00203 0.00199 -0.29982 D10 -2.96013 0.00048 0.00000 0.05050 0.05047 -2.90966 D11 0.03807 0.00051 0.00000 -0.01258 -0.01353 0.02454 D12 2.12347 0.00044 0.00000 -0.00381 -0.00447 2.11900 D13 -2.14007 0.00022 0.00000 -0.00665 -0.00731 -2.14738 D14 2.19537 0.00045 0.00000 0.00497 0.00489 2.20026 D15 -2.00242 0.00039 0.00000 0.01374 0.01395 -1.98847 D16 0.01722 0.00017 0.00000 0.01089 0.01111 0.02834 D17 -2.06293 0.00028 0.00000 -0.00362 -0.00397 -2.06690 D18 0.02247 0.00022 0.00000 0.00515 0.00510 0.02756 D19 2.04211 0.00000 0.00000 0.00230 0.00225 2.04437 D20 1.13960 -0.00039 0.00000 0.00643 0.00586 1.14546 D21 -1.67025 0.00041 0.00000 0.03586 0.03550 -1.63475 D22 -0.55885 -0.00089 0.00000 -0.01869 -0.01895 -0.57781 D23 2.91449 -0.00009 0.00000 0.01074 0.01068 2.92517 D24 3.08320 -0.00034 0.00000 0.00137 0.00102 3.08422 D25 0.27336 0.00046 0.00000 0.03080 0.03066 0.30401 D26 0.50612 0.00171 0.00000 0.07419 0.07411 0.58023 D27 -3.11284 0.00045 0.00000 0.02951 0.02973 -3.08311 D28 -2.96721 0.00090 0.00000 0.04458 0.04432 -2.92289 D29 -0.30299 -0.00037 0.00000 -0.00010 -0.00006 -0.30304 D30 1.14124 -0.00111 0.00000 -0.04828 -0.04786 1.09338 D31 -1.65610 -0.00011 0.00000 -0.01533 -0.01525 -1.67134 D32 0.07137 -0.00098 0.00000 -0.04577 -0.04483 0.02653 D33 -2.01492 -0.00052 0.00000 -0.05651 -0.05567 -2.07059 D34 2.24407 -0.00021 0.00000 -0.05184 -0.05133 2.19275 D35 -2.08075 -0.00102 0.00000 -0.06593 -0.06609 -2.14684 D36 2.11615 -0.00056 0.00000 -0.07667 -0.07693 2.03922 D37 0.09195 -0.00025 0.00000 -0.07200 -0.07258 0.01937 D38 2.17651 -0.00067 0.00000 -0.05164 -0.05145 2.12506 D39 0.09022 -0.00021 0.00000 -0.06237 -0.06229 0.02793 D40 -1.93397 0.00010 0.00000 -0.05770 -0.05794 -1.99192 D41 -1.19471 0.00113 0.00000 0.02855 0.02847 -1.16624 D42 1.61514 0.00032 0.00000 -0.00106 -0.00131 1.61382 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.117093 0.001800 NO RMS Displacement 0.033790 0.001200 NO Predicted change in Energy=-8.550760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127678 3.550130 -1.225368 2 6 0 2.431692 4.135870 -0.007809 3 6 0 2.300010 3.428257 1.172710 4 6 0 0.200844 3.017017 1.303255 5 6 0 -0.289759 3.575654 0.141688 6 6 0 0.040595 3.092414 -1.105065 7 1 0 2.168218 4.149015 -2.116023 8 1 0 2.424847 5.210765 0.046202 9 1 0 -0.655525 4.586460 0.197698 10 1 0 0.210998 2.038023 -1.221286 11 1 0 -0.319260 3.588168 -1.986955 12 1 0 2.334674 2.506857 -1.373624 13 1 0 2.472017 3.922715 2.110203 14 1 0 2.519060 2.376946 1.170052 15 1 0 0.383767 1.958620 1.332502 16 1 0 -0.040061 3.457571 2.252296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384906 0.000000 3 C 2.407350 1.382636 0.000000 4 C 3.223481 2.819114 2.143049 0.000000 5 C 2.777318 2.782533 2.791350 1.379131 0.000000 6 C 2.140068 2.830214 3.225834 2.414822 1.377334 7 H 1.074045 2.124654 3.369366 4.104076 3.386393 8 H 2.112560 1.076273 2.112330 3.367329 3.170456 9 H 3.293222 3.126687 3.320733 2.102088 1.076406 10 H 2.441341 3.287091 3.468132 2.707736 2.114891 11 H 2.562999 3.432889 4.107265 3.379674 2.128884 12 H 1.073893 2.128038 2.708135 3.461094 3.213432 13 H 3.373934 2.129093 1.073764 2.574817 3.409239 14 H 2.695846 2.118680 1.073893 2.408642 3.222406 15 H 3.480924 3.275798 2.420197 1.074486 2.118130 16 H 4.099001 3.417270 2.577266 1.073687 2.128605 6 7 8 9 10 6 C 0.000000 7 H 2.581709 0.000000 8 H 3.390794 2.422476 0.000000 9 H 2.100939 3.676709 3.146649 0.000000 10 H 1.074376 3.014557 4.071111 3.042845 0.000000 11 H 1.073777 2.553185 3.781094 2.425359 1.808417 12 H 2.382813 1.809847 3.055349 3.966747 2.180140 13 H 4.115721 4.243170 2.433392 3.725554 4.445569 14 H 3.439599 3.749882 3.049992 3.988159 3.340735 15 H 2.710164 4.458074 4.049324 3.045234 2.560857 16 H 3.378123 4.943360 3.743837 2.423749 3.760840 11 12 13 14 15 11 H 0.000000 12 H 2.930660 0.000000 13 H 4.968888 3.763053 0.000000 14 H 4.414727 2.553657 1.809834 0.000000 15 H 3.764103 3.380787 2.970400 2.181940 0.000000 16 H 4.250442 4.437400 2.558727 2.981292 1.809007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032453 -1.228186 0.172149 2 6 0 1.408948 -0.026482 -0.404154 3 6 0 1.092644 1.178293 0.195973 4 6 0 -1.049406 1.232818 0.159818 5 6 0 -1.373028 0.025751 -0.423502 6 6 0 -1.107063 -1.181190 0.184449 7 1 0 1.227075 -2.142796 -0.356230 8 1 0 1.623215 -0.022504 -1.458875 9 1 0 -1.523020 0.018485 -1.489381 10 1 0 -1.155021 -1.240814 1.256097 11 1 0 -1.325576 -2.100361 -0.325820 12 1 0 1.023685 -1.318639 1.242189 13 1 0 1.330853 2.098771 -0.302971 14 1 0 1.088953 1.234049 1.268411 15 1 0 -1.090990 1.319110 1.230026 16 1 0 -1.226461 2.148676 -0.371840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5410230 3.7535294 2.3795943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.8484925195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.602516176 A.U. after 13 cycles Convg = 0.4601D-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 0.001186791 0.001347378 -0.000064625 2 6 -0.003262926 -0.004143070 -0.001045283 3 6 0.001051270 0.001349179 -0.000027867 4 6 0.001820886 -0.001294201 -0.000113439 5 6 -0.004462455 0.002551709 0.002271859 6 6 0.002089634 0.000024460 -0.001527212 7 1 -0.000316785 -0.000828827 -0.000742095 8 1 -0.000138782 -0.000272692 0.000042226 9 1 -0.000093587 0.000174524 0.000006535 10 1 0.000779500 0.000094662 -0.000325873 11 1 -0.000493689 0.000300227 0.000443690 12 1 0.001880026 0.000526140 0.000409325 13 1 0.000183041 -0.000270810 0.000331225 14 1 0.000211376 0.000001645 0.000298029 15 1 -0.000470511 0.000036500 0.000236192 16 1 0.000036211 0.000403177 -0.000192687 ------------------------------------------------------------------- Cartesian Forces: Max 0.004462455 RMS 0.001337615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002698504 RMS 0.000765075 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 --- -0.06929 -0.00201 0.01113 0.01651 0.01715 Eigenvalues --- 0.02228 0.02831 0.03087 0.03173 0.03594 Eigenvalues --- 0.03899 0.04232 0.04426 0.05316 0.05973 Eigenvalues --- 0.06074 0.06153 0.06222 0.06434 0.06816 Eigenvalues --- 0.06957 0.07679 0.11977 0.13027 0.13618 Eigenvalues --- 0.14367 0.15977 0.19212 0.35540 0.38794 Eigenvalues --- 0.39419 0.39477 0.39630 0.39904 0.40084 Eigenvalues --- 0.40172 0.40242 0.40507 0.40663 0.43197 Eigenvalues --- 0.44866 0.555841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12683 -0.00217 -0.00045 -0.15761 0.00062 R6 R7 R8 R9 R10 1 0.59153 0.00087 0.00242 -0.16372 0.00050 R11 R12 R13 R14 R15 1 0.00177 0.13134 0.00112 -0.00146 -0.00118 R16 A1 A2 A3 A4 1 -0.50724 -0.02362 -0.04750 -0.01002 0.01657 A5 A6 A7 A8 A9 1 -0.03425 0.00974 -0.10334 0.06209 0.05270 A10 A11 A12 A13 A14 1 -0.06628 -0.06838 0.00655 -0.07245 -0.12837 A15 A16 A17 A18 A19 1 -0.02714 0.06040 0.04254 0.00966 0.00860 A20 A21 A22 A23 A24 1 0.01659 -0.02783 -0.03692 -0.03233 -0.01326 A25 A26 A27 A28 A29 1 0.10553 -0.01572 0.06613 0.09866 0.04234 A30 D1 D2 D3 D4 1 0.02161 0.07827 0.09990 -0.09136 -0.06973 D5 D6 D7 D8 D9 1 0.06740 0.19326 -0.05716 0.03655 0.16241 D10 D11 D12 D13 D14 1 -0.08801 -0.00475 0.01137 -0.01175 -0.00755 D15 D16 D17 D18 D19 1 0.00857 -0.01455 -0.02314 -0.00703 -0.03014 D20 D21 D22 D23 D24 1 -0.07256 -0.05861 0.10340 0.11735 -0.13753 D25 D26 D27 D28 D29 1 -0.12359 0.08018 -0.09782 0.07487 -0.10312 D30 D31 D32 D33 D34 1 0.03516 0.05679 0.00158 0.01031 0.01112 D35 D36 D37 D38 D39 1 -0.01033 -0.00161 -0.00080 -0.01350 -0.00478 D40 D41 D42 1 -0.00397 -0.01689 -0.02219 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02576 0.12683 0.00022 -0.06929 2 R2 0.00173 -0.00217 -0.00156 -0.00201 3 R3 0.00144 -0.00045 0.00038 0.01113 4 R4 -0.02471 -0.15761 -0.00111 0.01651 5 R5 0.00000 0.00062 0.00047 0.01715 6 R6 0.63369 0.59153 -0.00045 0.02228 7 R7 -0.00173 0.00087 0.00147 0.02831 8 R8 -0.00144 0.00242 -0.00046 0.03087 9 R9 -0.02549 -0.16372 -0.00073 0.03173 10 R10 -0.00144 0.00050 -0.00115 0.03594 11 R11 -0.00173 0.00177 -0.00175 0.03899 12 R12 0.02441 0.13134 -0.00120 0.04232 13 R13 0.00000 0.00112 0.00257 0.04426 14 R14 0.00144 -0.00146 -0.00052 0.05316 15 R15 0.00173 -0.00118 0.00056 0.05973 16 R16 -0.63306 -0.50724 -0.00009 0.06074 17 A1 0.02618 -0.02362 -0.00042 0.06153 18 A2 -0.03855 -0.04750 0.00116 0.06222 19 A3 -0.02931 -0.01002 0.00077 0.06434 20 A4 -0.00095 0.01657 0.00082 0.06816 21 A5 0.00350 -0.03425 -0.00019 0.06957 22 A6 -0.00249 0.00974 0.00068 0.07679 23 A7 -0.12284 -0.10334 0.00387 0.11977 24 A8 -0.02612 0.06209 -0.00077 0.13027 25 A9 0.03871 0.05270 0.00010 0.13618 26 A10 0.06081 -0.06628 0.00161 0.14367 27 A11 -0.00779 -0.06838 0.00013 0.15977 28 A12 0.02863 0.00655 0.00066 0.19212 29 A13 -0.12224 -0.07245 -0.00026 0.35540 30 A14 -0.00872 -0.12837 0.00013 0.38794 31 A15 0.06152 -0.02714 -0.00018 0.39419 32 A16 0.03992 0.06040 0.00013 0.39477 33 A17 -0.02822 0.04254 0.00017 0.39630 34 A18 0.02817 0.00966 -0.00015 0.39904 35 A19 0.00100 0.00860 -0.00005 0.40084 36 A20 -0.00273 0.01659 -0.00018 0.40172 37 A21 0.00171 -0.02783 0.00049 0.40242 38 A22 -0.04073 -0.03692 0.00001 0.40507 39 A23 0.02904 -0.03233 0.00008 0.40663 40 A24 -0.02781 -0.01326 0.00194 0.43197 41 A25 0.12336 0.10553 -0.00204 0.44866 42 A26 -0.06098 -0.01572 0.00099 0.55584 43 A27 0.00695 0.06613 0.000001000.00000 44 A28 0.12144 0.09866 0.000001000.00000 45 A29 0.00894 0.04234 0.000001000.00000 46 A30 -0.06070 0.02161 0.000001000.00000 47 D1 0.08616 0.07827 0.000001000.00000 48 D2 0.08649 0.09990 0.000001000.00000 49 D3 -0.00811 -0.09136 0.000001000.00000 50 D4 -0.00778 -0.06973 0.000001000.00000 51 D5 0.06067 0.06740 0.000001000.00000 52 D6 0.08500 0.19326 0.000001000.00000 53 D7 -0.00814 -0.05716 0.000001000.00000 54 D8 0.06159 0.03655 0.000001000.00000 55 D9 0.08592 0.16241 0.000001000.00000 56 D10 -0.00722 -0.08801 0.000001000.00000 57 D11 -0.00119 -0.00475 0.000001000.00000 58 D12 0.01857 0.01137 0.000001000.00000 59 D13 0.05295 -0.01175 0.000001000.00000 60 D14 -0.05395 -0.00755 0.000001000.00000 61 D15 -0.03419 0.00857 0.000001000.00000 62 D16 0.00019 -0.01455 0.000001000.00000 63 D17 -0.01986 -0.02314 0.000001000.00000 64 D18 -0.00010 -0.00703 0.000001000.00000 65 D19 0.03429 -0.03014 0.000001000.00000 66 D20 -0.06277 -0.07256 0.000001000.00000 67 D21 -0.06303 -0.05861 0.000001000.00000 68 D22 0.00744 0.10340 0.000001000.00000 69 D23 0.00718 0.11735 0.000001000.00000 70 D24 -0.08530 -0.13753 0.000001000.00000 71 D25 -0.08556 -0.12359 0.000001000.00000 72 D26 0.00739 0.08018 0.000001000.00000 73 D27 -0.08436 -0.09782 0.000001000.00000 74 D28 0.00679 0.07487 0.000001000.00000 75 D29 -0.08496 -0.10312 0.000001000.00000 76 D30 0.06139 0.03516 0.000001000.00000 77 D31 0.06172 0.05679 0.000001000.00000 78 D32 0.00172 0.00158 0.000001000.00000 79 D33 0.01951 0.01031 0.000001000.00000 80 D34 0.05475 0.01112 0.000001000.00000 81 D35 -0.05280 -0.01033 0.000001000.00000 82 D36 -0.03501 -0.00161 0.000001000.00000 83 D37 0.00023 -0.00080 0.000001000.00000 84 D38 -0.01918 -0.01350 0.000001000.00000 85 D39 -0.00139 -0.00478 0.000001000.00000 86 D40 0.03385 -0.00397 0.000001000.00000 87 D41 -0.06251 -0.01689 0.000001000.00000 88 D42 -0.06312 -0.02219 0.000001000.00000 RFO step: Lambda0=7.163168727D-07 Lambda=-3.04117563D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.198 Iteration 1 RMS(Cart)= 0.03650955 RMS(Int)= 0.00058840 Iteration 2 RMS(Cart)= 0.00072326 RMS(Int)= 0.00019615 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00019615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61709 -0.00156 0.00000 -0.00497 -0.00507 2.61202 R2 2.02965 0.00014 0.00000 -0.00032 -0.00032 2.02933 R3 2.02936 -0.00021 0.00000 0.00157 0.00157 2.03093 R4 2.61280 -0.00037 0.00000 -0.00072 -0.00065 2.61215 R5 2.03386 -0.00027 0.00000 0.00015 0.00015 2.03401 R6 4.04978 0.00014 0.00000 -0.03859 -0.03847 4.01131 R7 2.02912 0.00019 0.00000 0.00057 0.00057 2.02969 R8 2.02936 0.00004 0.00000 0.00061 0.00061 2.02997 R9 2.60618 0.00101 0.00000 0.00468 0.00467 2.61085 R10 2.03048 -0.00011 0.00000 0.00007 0.00007 2.03055 R11 2.02897 -0.00001 0.00000 0.00064 0.00064 2.02961 R12 2.60278 0.00270 0.00000 0.00908 0.00912 2.61191 R13 2.03411 0.00020 0.00000 0.00026 0.00026 2.03437 R14 2.03028 0.00007 0.00000 -0.00076 -0.00076 2.02952 R15 2.02915 -0.00006 0.00000 0.00093 0.00093 2.03008 R16 4.04414 0.00022 0.00000 -0.02608 -0.02619 4.01795 A1 2.07708 0.00131 0.00000 0.01897 0.01901 2.09609 A2 2.08282 -0.00110 0.00000 -0.02060 -0.02046 2.06237 A3 2.00418 -0.00040 0.00000 -0.00739 -0.00751 1.99667 A4 2.10980 0.00218 0.00000 0.01081 0.01058 2.12038 A5 2.05458 -0.00072 0.00000 -0.00363 -0.00352 2.05105 A6 2.05746 -0.00118 0.00000 -0.00538 -0.00533 2.05213 A7 1.81678 -0.00055 0.00000 -0.00021 -0.00067 1.81611 A8 2.08809 0.00087 0.00000 -0.00072 -0.00073 2.08736 A9 2.07086 -0.00056 0.00000 -0.00122 -0.00114 2.06972 A10 1.76409 -0.00049 0.00000 0.00593 0.00614 1.77023 A11 1.58289 0.00098 0.00000 0.00937 0.00949 1.59238 A12 2.00456 -0.00031 0.00000 -0.00578 -0.00587 1.99869 A13 1.79201 0.00011 0.00000 0.01365 0.01310 1.80511 A14 1.59472 -0.00027 0.00000 0.00589 0.00618 1.60090 A15 1.76693 0.00044 0.00000 -0.00100 -0.00086 1.76607 A16 2.07429 0.00077 0.00000 -0.00240 -0.00255 2.07174 A17 2.09260 -0.00094 0.00000 -0.00383 -0.00371 2.08889 A18 2.00238 0.00007 0.00000 -0.00321 -0.00329 1.99909 A19 2.13525 -0.00116 0.00000 -0.00755 -0.00802 2.12723 A20 2.04590 0.00065 0.00000 0.00130 0.00128 2.04718 A21 2.04662 0.00029 0.00000 -0.00154 -0.00140 2.04522 A22 2.07178 0.00050 0.00000 0.01181 0.01196 2.08374 A23 2.09563 -0.00079 0.00000 -0.01978 -0.02006 2.07556 A24 2.00139 0.00022 0.00000 -0.00247 -0.00244 1.99896 A25 1.82877 -0.00157 0.00000 -0.01803 -0.01861 1.81016 A26 1.77490 -0.00025 0.00000 -0.00730 -0.00681 1.76809 A27 1.55876 0.00216 0.00000 0.04242 0.04256 1.60132 A28 1.78212 0.00105 0.00000 0.02666 0.02619 1.80831 A29 1.61996 -0.00107 0.00000 -0.02257 -0.02266 1.59730 A30 1.75373 0.00014 0.00000 0.01610 0.01669 1.77042 D1 3.06047 0.00018 0.00000 0.02310 0.02280 3.08326 D2 0.29574 -0.00039 0.00000 0.01906 0.01890 0.31464 D3 -0.61183 -0.00033 0.00000 0.00242 0.00240 -0.60942 D4 2.90663 -0.00089 0.00000 -0.00163 -0.00150 2.90513 D5 -1.11336 -0.00136 0.00000 0.01059 0.01071 -1.10266 D6 -3.06394 -0.00078 0.00000 0.00366 0.00384 -3.06010 D7 0.60940 -0.00071 0.00000 0.02119 0.02121 0.63061 D8 1.65076 -0.00069 0.00000 0.01502 0.01499 1.66575 D9 -0.29982 -0.00012 0.00000 0.00809 0.00813 -0.29169 D10 -2.90966 -0.00004 0.00000 0.02562 0.02549 -2.88417 D11 0.02454 -0.00126 0.00000 -0.05137 -0.05126 -0.02673 D12 2.11900 -0.00052 0.00000 -0.05010 -0.04999 2.06901 D13 -2.14738 -0.00046 0.00000 -0.05215 -0.05205 -2.19943 D14 2.20026 -0.00074 0.00000 -0.04964 -0.04963 2.15062 D15 -1.98847 0.00001 0.00000 -0.04837 -0.04836 -2.03683 D16 0.02834 0.00007 0.00000 -0.05042 -0.05042 -0.02208 D17 -2.06690 -0.00089 0.00000 -0.05284 -0.05280 -2.11970 D18 0.02756 -0.00014 0.00000 -0.05157 -0.05153 -0.02396 D19 2.04437 -0.00008 0.00000 -0.05362 -0.05358 1.99079 D20 1.14546 -0.00098 0.00000 -0.01116 -0.01109 1.13437 D21 -1.63475 -0.00035 0.00000 0.01353 0.01372 -1.62103 D22 -0.57781 -0.00097 0.00000 -0.02547 -0.02537 -0.60318 D23 2.92517 -0.00034 0.00000 -0.00078 -0.00056 2.92461 D24 3.08422 -0.00079 0.00000 -0.00458 -0.00468 3.07954 D25 0.30401 -0.00017 0.00000 0.02012 0.02012 0.32414 D26 0.58023 0.00011 0.00000 0.05159 0.05170 0.63193 D27 -3.08311 0.00003 0.00000 0.02900 0.02938 -3.05373 D28 -2.92289 -0.00045 0.00000 0.02744 0.02744 -2.89545 D29 -0.30304 -0.00053 0.00000 0.00485 0.00512 -0.29792 D30 1.09338 0.00093 0.00000 0.03527 0.03506 1.12844 D31 -1.67134 0.00037 0.00000 0.03122 0.03115 -1.64019 D32 0.02653 0.00075 0.00000 -0.05662 -0.05670 -0.03017 D33 -2.07059 0.00034 0.00000 -0.06749 -0.06732 -2.13791 D34 2.19275 0.00034 0.00000 -0.06210 -0.06179 2.13096 D35 -2.14684 0.00007 0.00000 -0.06671 -0.06695 -2.21379 D36 2.03922 -0.00034 0.00000 -0.07758 -0.07756 1.96166 D37 0.01937 -0.00034 0.00000 -0.07219 -0.07203 -0.05266 D38 2.12506 0.00003 0.00000 -0.06799 -0.06828 2.05678 D39 0.02793 -0.00039 0.00000 -0.07886 -0.07889 -0.05096 D40 -1.99192 -0.00039 0.00000 -0.07347 -0.07336 -2.06528 D41 -1.16624 0.00059 0.00000 0.05872 0.05894 -1.10731 D42 1.61382 0.00003 0.00000 0.03457 0.03468 1.64850 Item Value Threshold Converged? Maximum Force 0.002699 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.133472 0.001800 NO RMS Displacement 0.036444 0.001200 NO Predicted change in Energy=-6.800094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129724 3.519178 -1.226341 2 6 0 2.418384 4.124713 -0.017812 3 6 0 2.288935 3.445594 1.179173 4 6 0 0.216646 3.001510 1.298443 5 6 0 -0.300851 3.575504 0.153215 6 6 0 0.043400 3.126765 -1.107934 7 1 0 2.186391 4.083220 -2.138401 8 1 0 2.403620 5.200451 0.015466 9 1 0 -0.677098 4.581103 0.231684 10 1 0 0.202753 2.076885 -1.268491 11 1 0 -0.322499 3.658798 -1.966489 12 1 0 2.353540 2.473776 -1.336186 13 1 0 2.448494 3.966716 2.104691 14 1 0 2.538126 2.401053 1.207055 15 1 0 0.410313 1.944598 1.303754 16 1 0 -0.030084 3.414618 2.258649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382223 0.000000 3 C 2.411899 1.382292 0.000000 4 C 3.209733 2.800314 2.122691 0.000000 5 C 2.795361 2.779409 2.788630 1.381600 0.000000 6 C 2.126207 2.797287 3.221014 2.415854 1.382162 7 H 1.073876 2.133646 3.379849 4.106323 3.419891 8 H 2.108028 1.076354 2.108765 3.356222 3.158099 9 H 3.336431 3.138877 3.314283 2.105200 1.076544 10 H 2.407323 3.266010 3.495222 2.728420 2.126200 11 H 2.565290 3.395123 4.093927 3.373795 2.121451 12 H 1.074721 2.113743 2.697338 3.433088 3.236960 13 H 3.376045 2.128588 1.074063 2.561797 3.394142 14 H 2.708950 2.117933 1.074215 2.399618 3.248030 15 H 3.440503 3.245271 2.407848 1.074521 2.118808 16 H 4.101324 3.417821 2.558139 1.074025 2.128861 6 7 8 9 10 6 C 0.000000 7 H 2.563021 0.000000 8 H 3.336590 2.436091 0.000000 9 H 2.104469 3.750301 3.149788 0.000000 10 H 1.073974 2.952447 4.031008 3.048896 0.000000 11 H 1.074272 2.550337 3.706287 2.410052 1.807081 12 H 2.411481 1.806045 3.043719 4.010462 2.188148 13 H 4.100116 4.252776 2.426721 3.695261 4.471372 14 H 3.479869 3.761048 3.045423 4.005200 3.418681 15 H 2.710790 4.424544 4.029086 3.046794 2.583994 16 H 3.379665 4.969289 3.760848 2.426499 3.779478 11 12 13 14 15 11 H 0.000000 12 H 2.993785 0.000000 13 H 4.934341 3.752003 0.000000 14 H 4.453817 2.550968 1.806954 0.000000 15 H 3.764305 3.320459 2.980712 2.178369 0.000000 16 H 4.242278 4.414712 2.543985 2.954465 1.807410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.050737 -1.211505 0.191029 2 6 0 1.391643 -0.014928 -0.411072 3 6 0 1.070399 1.200167 0.164323 4 6 0 -1.052099 1.213462 0.189716 5 6 0 -1.387600 0.015561 -0.411358 6 6 0 -1.075267 -1.202135 0.163131 7 1 0 1.263610 -2.141892 -0.301183 8 1 0 1.587684 -0.028849 -1.469330 9 1 0 -1.561589 0.027962 -1.473677 10 1 0 -1.118209 -1.307552 1.231056 11 1 0 -1.285126 -2.103222 -0.382818 12 1 0 1.069225 -1.262662 1.264373 13 1 0 1.282577 2.110364 -0.364953 14 1 0 1.106932 1.287851 1.234330 15 1 0 -1.071225 1.275826 1.262256 16 1 0 -1.260756 2.138439 -0.314674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5357953 3.7850659 2.3886780 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 229.1010652809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.602686086 A.U. after 12 cycles Convg = 0.8710D-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 0.002140202 -0.001369264 0.000770391 2 6 -0.000125908 0.001511030 -0.000823014 3 6 0.001355690 -0.000688060 0.000058495 4 6 -0.000740447 -0.000849839 -0.000126780 5 6 0.000030471 0.000329728 0.000034199 6 6 -0.001247666 0.000781118 -0.000422192 7 1 -0.000243438 0.000770692 0.000425952 8 1 -0.000646271 0.000066183 0.000118236 9 1 -0.000115585 -0.000078544 0.000113341 10 1 0.000125657 -0.000175372 0.000743621 11 1 0.000220901 -0.000461749 -0.000428124 12 1 -0.000621395 -0.000124485 -0.000434007 13 1 0.000195412 0.000146353 -0.000115655 14 1 -0.000169211 -0.000174110 0.000142853 15 1 -0.000275068 0.000023675 0.000042192 16 1 0.000116656 0.000292644 -0.000099509 ------------------------------------------------------------------- Cartesian Forces: Max 0.002140202 RMS 0.000635082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001050723 RMS 0.000266023 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 --- -0.06921 0.00070 0.01181 0.01651 0.01859 Eigenvalues --- 0.02232 0.02820 0.03086 0.03172 0.03603 Eigenvalues --- 0.03930 0.04219 0.04521 0.05307 0.05966 Eigenvalues --- 0.06068 0.06157 0.06227 0.06452 0.06810 Eigenvalues --- 0.06964 0.07666 0.12184 0.13037 0.13547 Eigenvalues --- 0.14349 0.15971 0.19206 0.35526 0.38792 Eigenvalues --- 0.39419 0.39477 0.39630 0.39904 0.40084 Eigenvalues --- 0.40173 0.40243 0.40507 0.40663 0.43211 Eigenvalues --- 0.44839 0.555661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12647 -0.00217 -0.00052 -0.15719 0.00061 R6 R7 R8 R9 R10 1 0.59380 0.00085 0.00240 -0.16401 0.00048 R11 R12 R13 R14 R15 1 0.00174 0.13142 0.00110 -0.00144 -0.00123 R16 A1 A2 A3 A4 1 -0.50611 -0.02434 -0.04862 -0.01036 0.01915 A5 A6 A7 A8 A9 1 -0.03551 0.00867 -0.10282 0.06201 0.05514 A10 A11 A12 A13 A14 1 -0.06673 -0.06931 0.00843 -0.07363 -0.12822 A15 A16 A17 A18 A19 1 -0.02819 0.06191 0.04507 0.01097 0.00617 A20 A21 A22 A23 A24 1 0.01763 -0.02627 -0.03830 -0.03383 -0.01370 A25 A26 A27 A28 A29 1 0.10494 -0.01573 0.06649 0.09805 0.04175 A30 D1 D2 D3 D4 1 0.02216 0.07732 0.09905 -0.09029 -0.06857 D5 D6 D7 D8 D9 1 0.06650 0.19266 -0.05801 0.03575 0.16190 D10 D11 D12 D13 D14 1 -0.08877 -0.00047 0.01373 -0.00851 -0.00429 D15 D16 D17 D18 D19 1 0.00990 -0.01234 -0.01981 -0.00562 -0.02786 D20 D21 D22 D23 D24 1 -0.07100 -0.05816 0.10448 0.11732 -0.13651 D25 D26 D27 D28 D29 1 -0.12367 0.07747 -0.09836 0.07382 -0.10201 D30 D31 D32 D33 D34 1 0.03327 0.05500 0.00181 0.01221 0.01364 D35 D36 D37 D38 D39 1 -0.00791 0.00248 0.00391 -0.01091 -0.00052 D40 D41 D42 1 0.00091 -0.01950 -0.02315 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02305 0.12647 -0.00010 -0.06921 2 R2 0.00154 -0.00217 0.00054 0.00070 3 R3 0.00127 -0.00052 -0.00061 0.01181 4 R4 -0.01483 -0.15719 0.00046 0.01651 5 R5 -0.00001 0.00061 -0.00087 0.01859 6 R6 0.57526 0.59380 -0.00009 0.02232 7 R7 -0.00178 0.00085 0.00049 0.02820 8 R8 -0.00150 0.00240 0.00016 0.03086 9 R9 -0.03368 -0.16401 -0.00020 0.03172 10 R10 -0.00149 0.00048 0.00023 0.03603 11 R11 -0.00178 0.00174 0.00012 0.03930 12 R12 0.02239 0.13142 -0.00028 0.04219 13 R13 -0.00001 0.00110 -0.00006 0.04521 14 R14 0.00126 -0.00144 -0.00048 0.05307 15 R15 0.00154 -0.00123 -0.00011 0.05966 16 R16 -0.64595 -0.50611 0.00019 0.06068 17 A1 -0.04807 -0.02434 0.00000 0.06157 18 A2 -0.04431 -0.04862 0.00013 0.06227 19 A3 0.04774 -0.01036 -0.00064 0.06452 20 A4 -0.02111 0.01915 0.00021 0.06810 21 A5 0.01251 -0.03551 0.00042 0.06964 22 A6 0.00758 0.00867 0.00043 0.07666 23 A7 -0.10652 -0.10282 -0.00082 0.12184 24 A8 -0.04172 0.06201 0.00037 0.13037 25 A9 0.04394 0.05514 0.00012 0.13547 26 A10 0.04928 -0.06673 0.00021 0.14349 27 A11 -0.00571 -0.06931 0.00088 0.15971 28 A12 0.03746 0.00843 -0.00090 0.19206 29 A13 -0.13642 -0.07363 0.00055 0.35526 30 A14 0.00811 -0.12822 -0.00014 0.38792 31 A15 0.05745 -0.02819 0.00014 0.39419 32 A16 0.05333 0.06191 0.00010 0.39477 33 A17 -0.04399 0.04507 -0.00013 0.39630 34 A18 0.03472 0.01097 0.00004 0.39904 35 A19 0.01514 0.00617 -0.00001 0.40084 36 A20 -0.01625 0.01763 0.00011 0.40173 37 A21 -0.00143 -0.02627 -0.00001 0.40243 38 A22 0.04870 -0.03830 0.00004 0.40507 39 A23 -0.06665 -0.03383 -0.00001 0.40663 40 A24 -0.01817 -0.01370 0.00040 0.43211 41 A25 0.11535 0.10494 0.00012 0.44839 42 A26 -0.05687 -0.01573 -0.00008 0.55566 43 A27 0.02777 0.06649 0.000001000.00000 44 A28 0.11365 0.09805 0.000001000.00000 45 A29 0.00281 0.04175 0.000001000.00000 46 A30 -0.04695 0.02216 0.000001000.00000 47 D1 0.06468 0.07732 0.000001000.00000 48 D2 0.06584 0.09905 0.000001000.00000 49 D3 -0.00862 -0.09029 0.000001000.00000 50 D4 -0.00745 -0.06857 0.000001000.00000 51 D5 0.05218 0.06650 0.000001000.00000 52 D6 0.08746 0.19266 0.000001000.00000 53 D7 -0.00272 -0.05801 0.000001000.00000 54 D8 0.05201 0.03575 0.000001000.00000 55 D9 0.08729 0.16190 0.000001000.00000 56 D10 -0.00289 -0.08877 0.000001000.00000 57 D11 0.00335 -0.00047 0.000001000.00000 58 D12 0.03772 0.01373 0.000001000.00000 59 D13 0.08260 -0.00851 0.000001000.00000 60 D14 -0.06586 -0.00429 0.000001000.00000 61 D15 -0.03149 0.00990 0.000001000.00000 62 D16 0.01339 -0.01234 0.000001000.00000 63 D17 -0.02283 -0.01981 0.000001000.00000 64 D18 0.01154 -0.00562 0.000001000.00000 65 D19 0.05642 -0.02786 0.000001000.00000 66 D20 -0.04913 -0.07100 0.000001000.00000 67 D21 -0.04111 -0.05816 0.000001000.00000 68 D22 0.00464 0.10448 0.000001000.00000 69 D23 0.01266 0.11732 0.000001000.00000 70 D24 -0.09494 -0.13651 0.000001000.00000 71 D25 -0.08692 -0.12367 0.000001000.00000 72 D26 0.03030 0.07747 0.000001000.00000 73 D27 -0.04763 -0.09836 0.000001000.00000 74 D28 0.01919 0.07382 0.000001000.00000 75 D29 -0.05875 -0.10201 0.000001000.00000 76 D30 0.07666 0.03327 0.000001000.00000 77 D31 0.07782 0.05500 0.000001000.00000 78 D32 -0.03782 0.00181 0.000001000.00000 79 D33 -0.10937 0.01221 0.000001000.00000 80 D34 -0.08547 0.01364 0.000001000.00000 81 D35 -0.00747 -0.00791 0.000001000.00000 82 D36 -0.07902 0.00248 0.000001000.00000 83 D37 -0.05512 0.00391 0.000001000.00000 84 D38 -0.05578 -0.01091 0.000001000.00000 85 D39 -0.12733 -0.00052 0.000001000.00000 86 D40 -0.10343 0.00091 0.000001000.00000 87 D41 -0.05929 -0.01950 0.000001000.00000 88 D42 -0.07041 -0.02315 0.000001000.00000 RFO step: Lambda0=1.528526768D-07 Lambda=-4.01167271D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.03730553 RMS(Int)= 0.00059674 Iteration 2 RMS(Cart)= 0.00074620 RMS(Int)= 0.00014787 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00014787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61202 -0.00037 0.00000 -0.00352 -0.00349 2.60853 R2 2.02933 0.00003 0.00000 -0.00001 -0.00001 2.02932 R3 2.03093 0.00004 0.00000 -0.00068 -0.00068 2.03025 R4 2.61215 0.00047 0.00000 -0.00299 -0.00294 2.60921 R5 2.03401 0.00008 0.00000 0.00018 0.00018 2.03419 R6 4.01131 0.00105 0.00000 0.02857 0.02855 4.03985 R7 2.02969 0.00000 0.00000 -0.00061 -0.00061 2.02907 R8 2.02997 0.00013 0.00000 0.00045 0.00045 2.03042 R9 2.61085 0.00006 0.00000 0.00170 0.00164 2.61249 R10 2.03055 -0.00007 0.00000 -0.00088 -0.00088 2.02967 R11 2.02961 0.00000 0.00000 -0.00003 -0.00003 2.02958 R12 2.61191 -0.00005 0.00000 0.00000 -0.00001 2.61189 R13 2.03437 -0.00002 0.00000 -0.00056 -0.00056 2.03382 R14 2.02952 0.00008 0.00000 0.00014 0.00014 2.02966 R15 2.03008 0.00004 0.00000 -0.00070 -0.00070 2.02938 R16 4.01795 0.00082 0.00000 0.02400 0.02402 4.04197 A1 2.09609 -0.00039 0.00000 -0.00529 -0.00518 2.09091 A2 2.06237 0.00040 0.00000 0.00692 0.00694 2.06931 A3 1.99667 0.00018 0.00000 0.00123 0.00118 1.99784 A4 2.12038 -0.00061 0.00000 0.01247 0.01217 2.13256 A5 2.05105 0.00034 0.00000 -0.00426 -0.00418 2.04687 A6 2.05213 0.00025 0.00000 -0.00589 -0.00573 2.04640 A7 1.81611 -0.00013 0.00000 -0.01414 -0.01444 1.80167 A8 2.08736 -0.00019 0.00000 0.00736 0.00733 2.09469 A9 2.06972 0.00020 0.00000 -0.00100 -0.00099 2.06873 A10 1.77023 0.00010 0.00000 -0.00649 -0.00622 1.76401 A11 1.59238 0.00002 0.00000 0.00790 0.00788 1.60026 A12 1.99869 0.00000 0.00000 0.00059 0.00057 1.99926 A13 1.80511 0.00011 0.00000 0.00436 0.00390 1.80901 A14 1.60090 0.00017 0.00000 -0.01160 -0.01155 1.58935 A15 1.76607 -0.00018 0.00000 0.00495 0.00526 1.77133 A16 2.07174 0.00001 0.00000 0.00509 0.00515 2.07689 A17 2.08889 -0.00013 0.00000 -0.00565 -0.00561 2.08328 A18 1.99909 0.00007 0.00000 0.00175 0.00173 2.00081 A19 2.12723 -0.00035 0.00000 -0.00780 -0.00802 2.11921 A20 2.04718 0.00010 0.00000 0.00491 0.00501 2.05218 A21 2.04522 0.00025 0.00000 0.00568 0.00573 2.05094 A22 2.08374 -0.00036 0.00000 -0.00917 -0.00909 2.07466 A23 2.07556 0.00038 0.00000 0.00923 0.00930 2.08487 A24 1.99896 0.00004 0.00000 0.00365 0.00359 2.00254 A25 1.81016 0.00023 0.00000 -0.00997 -0.01051 1.79965 A26 1.76809 -0.00033 0.00000 0.00161 0.00172 1.76981 A27 1.60132 -0.00022 0.00000 0.00441 0.00465 1.60596 A28 1.80831 -0.00007 0.00000 0.00248 0.00188 1.81019 A29 1.59730 0.00005 0.00000 -0.00351 -0.00333 1.59397 A30 1.77042 -0.00014 0.00000 -0.00717 -0.00693 1.76349 D1 3.08326 -0.00003 0.00000 -0.02005 -0.02013 3.06313 D2 0.31464 -0.00003 0.00000 -0.02564 -0.02564 0.28899 D3 -0.60942 0.00040 0.00000 -0.01396 -0.01388 -0.62331 D4 2.90513 0.00040 0.00000 -0.01954 -0.01939 2.88574 D5 -1.10266 -0.00021 0.00000 -0.04070 -0.04046 -1.14312 D6 -3.06010 -0.00015 0.00000 -0.02614 -0.02596 -3.08606 D7 0.63061 -0.00019 0.00000 -0.04004 -0.03998 0.59062 D8 1.66575 -0.00020 0.00000 -0.03478 -0.03464 1.63111 D9 -0.29169 -0.00013 0.00000 -0.02022 -0.02014 -0.31183 D10 -2.88417 -0.00017 0.00000 -0.03412 -0.03416 -2.91833 D11 -0.02673 0.00005 0.00000 0.04844 0.04836 0.02164 D12 2.06901 0.00014 0.00000 0.05110 0.05100 2.12001 D13 -2.19943 0.00023 0.00000 0.05081 0.05072 -2.14871 D14 2.15062 -0.00017 0.00000 0.04781 0.04786 2.19849 D15 -2.03683 -0.00008 0.00000 0.05047 0.05050 -1.98633 D16 -0.02208 0.00001 0.00000 0.05019 0.05022 0.02814 D17 -2.11970 -0.00015 0.00000 0.04949 0.04952 -2.07018 D18 -0.02396 -0.00006 0.00000 0.05215 0.05215 0.02819 D19 1.99079 0.00003 0.00000 0.05187 0.05187 2.04266 D20 1.13437 0.00013 0.00000 -0.02270 -0.02297 1.11140 D21 -1.62103 0.00007 0.00000 -0.03219 -0.03232 -1.65335 D22 -0.60318 -0.00015 0.00000 -0.01322 -0.01328 -0.61645 D23 2.92461 -0.00021 0.00000 -0.02271 -0.02262 2.90199 D24 3.07954 -0.00008 0.00000 -0.01616 -0.01638 3.06316 D25 0.32414 -0.00014 0.00000 -0.02565 -0.02572 0.29842 D26 0.63193 -0.00013 0.00000 -0.03670 -0.03671 0.59522 D27 -3.05373 0.00001 0.00000 -0.02813 -0.02795 -3.08168 D28 -2.89545 -0.00010 0.00000 -0.02737 -0.02752 -2.92296 D29 -0.29792 0.00003 0.00000 -0.01880 -0.01877 -0.31669 D30 1.12844 0.00041 0.00000 -0.01222 -0.01225 1.11619 D31 -1.64019 0.00041 0.00000 -0.01781 -0.01775 -1.65794 D32 -0.03017 -0.00030 0.00000 0.06116 0.06123 0.03106 D33 -2.13791 0.00008 0.00000 0.07133 0.07138 -2.06654 D34 2.13096 0.00004 0.00000 0.06931 0.06931 2.20027 D35 -2.21379 0.00018 0.00000 0.07047 0.07054 -2.14324 D36 1.96166 0.00055 0.00000 0.08065 0.08069 2.04234 D37 -0.05266 0.00052 0.00000 0.07863 0.07863 0.02596 D38 2.05678 0.00009 0.00000 0.06797 0.06800 2.12479 D39 -0.05096 0.00047 0.00000 0.07814 0.07815 0.02719 D40 -2.06528 0.00043 0.00000 0.07612 0.07609 -1.98919 D41 -1.10731 -0.00002 0.00000 -0.03089 -0.03079 -1.13809 D42 1.64850 0.00000 0.00000 -0.02157 -0.02160 1.62691 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.118634 0.001800 NO RMS Displacement 0.037360 0.001200 NO Predicted change in Energy=-1.867728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.136341 3.543048 -1.236061 2 6 0 2.416523 4.117119 -0.012390 3 6 0 2.299942 3.417446 1.172217 4 6 0 0.202288 3.027236 1.305486 5 6 0 -0.307368 3.584247 0.147378 6 6 0 0.047271 3.104746 -1.099482 7 1 0 2.169819 4.142003 -2.126751 8 1 0 2.392466 5.191743 0.045474 9 1 0 -0.688476 4.589191 0.203585 10 1 0 0.234636 2.053697 -1.216818 11 1 0 -0.323888 3.596020 -1.979340 12 1 0 2.382338 2.508077 -1.386295 13 1 0 2.477408 3.912669 2.108260 14 1 0 2.527555 2.367379 1.172536 15 1 0 0.381037 1.968696 1.339229 16 1 0 -0.038097 3.471166 2.253450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380373 0.000000 3 C 2.417094 1.380734 0.000000 4 C 3.235133 2.797763 2.137797 0.000000 5 C 2.808436 2.780119 2.806454 1.382470 0.000000 6 C 2.138919 2.796430 3.214486 2.411205 1.382154 7 H 1.073870 2.128851 3.380104 4.110247 3.408696 8 H 2.103836 1.076449 2.103863 3.327101 3.143808 9 H 3.338650 3.148097 3.352891 2.108874 1.076250 10 H 2.415578 3.235582 3.439882 2.703857 2.120704 11 H 2.570602 3.413252 4.104715 3.374975 2.126815 12 H 1.074360 2.116081 2.716564 3.502546 3.277928 13 H 3.381927 2.131352 1.073740 2.569944 3.421681 14 H 2.708614 2.116121 1.074452 2.420734 3.250924 15 H 3.491675 3.253582 2.410179 1.074056 2.122361 16 H 4.112181 3.402418 2.576505 1.074009 2.126226 6 7 8 9 10 6 C 0.000000 7 H 2.576119 0.000000 8 H 3.341619 2.422826 0.000000 9 H 2.107815 3.714874 3.143290 0.000000 10 H 1.074047 2.988968 4.012099 3.049330 0.000000 11 H 1.073899 2.557030 3.744967 2.425793 1.808909 12 H 2.427099 1.806421 3.041731 4.035920 2.201773 13 H 4.104621 4.252355 2.428647 3.756100 4.420627 14 H 3.443484 3.763318 3.043936 4.027179 3.326392 15 H 2.710963 4.464977 4.013437 3.049679 2.561647 16 H 3.373975 4.950866 3.707179 2.423824 3.758506 11 12 13 14 15 11 H 0.000000 12 H 2.976404 0.000000 13 H 4.965481 3.767470 0.000000 14 H 4.424320 2.566807 1.807212 0.000000 15 H 3.762712 3.424122 2.960610 2.189582 0.000000 16 H 4.244264 4.475912 2.558079 2.994877 1.808007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111919 -1.177752 0.163247 2 6 0 1.384787 0.046497 -0.413111 3 6 0 1.028304 1.237779 0.187052 4 6 0 -1.108486 1.175090 0.167705 5 6 0 -1.393753 -0.047186 -0.411854 6 6 0 -1.026045 -1.234577 0.192499 7 1 0 1.341051 -2.081461 -0.369673 8 1 0 1.562921 0.063307 -1.474586 9 1 0 -1.577742 -0.065135 -1.472109 10 1 0 -1.034664 -1.295084 1.264805 11 1 0 -1.213985 -2.164015 -0.311568 12 1 0 1.166677 -1.265699 1.232601 13 1 0 1.211820 2.168588 -0.315773 14 1 0 1.048485 1.298243 1.259612 15 1 0 -1.140722 1.264221 1.237571 16 1 0 -1.344195 2.077926 -0.364107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338253 3.7602353 2.3792849 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.8283113563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.602718037 A.U. after 12 cycles Convg = 0.7829D-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 0.000262901 -0.001989474 0.000193812 2 6 0.001214721 0.003561449 0.000947281 3 6 0.000338591 -0.001662371 -0.000759532 4 6 -0.000646986 0.000541797 0.000006791 5 6 0.001525669 -0.001241359 -0.000282813 6 6 -0.000911180 0.000636754 -0.000117462 7 1 0.000025586 0.000472775 0.000311685 8 1 -0.000478456 0.000204314 0.000130132 9 1 -0.000053235 -0.000062782 0.000050845 10 1 -0.000182630 -0.000148047 0.000041127 11 1 0.000358106 -0.000086908 -0.000341557 12 1 -0.001295770 -0.000520844 -0.000188724 13 1 -0.000177284 0.000656924 -0.000295547 14 1 -0.000199528 -0.000189539 0.000311185 15 1 -0.000068319 -0.000023759 -0.000252762 16 1 0.000287815 -0.000148929 0.000245539 ------------------------------------------------------------------- Cartesian Forces: Max 0.003561449 RMS 0.000821048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001461316 RMS 0.000410442 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 9 10 11 12 13 Eigenvalues --- -0.06922 0.00304 0.01132 0.01531 0.01829 Eigenvalues --- 0.02229 0.02800 0.03067 0.03176 0.03605 Eigenvalues --- 0.03956 0.04204 0.04948 0.05351 0.05982 Eigenvalues --- 0.06072 0.06161 0.06304 0.06516 0.06836 Eigenvalues --- 0.07001 0.07747 0.12907 0.13471 0.13597 Eigenvalues --- 0.14859 0.16072 0.19455 0.35587 0.38798 Eigenvalues --- 0.39427 0.39477 0.39636 0.39912 0.40085 Eigenvalues --- 0.40177 0.40254 0.40509 0.40664 0.43400 Eigenvalues --- 0.45006 0.555971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12535 -0.00218 -0.00044 -0.15724 0.00064 R6 R7 R8 R9 R10 1 0.59115 0.00080 0.00253 -0.16348 0.00042 R11 R12 R13 R14 R15 1 0.00182 0.13250 0.00109 -0.00148 -0.00120 R16 A1 A2 A3 A4 1 -0.50793 -0.02179 -0.05103 -0.01149 0.01776 A5 A6 A7 A8 A9 1 -0.03473 0.00935 -0.10299 0.06188 0.05225 A10 A11 A12 A13 A14 1 -0.06539 -0.06762 0.00672 -0.07185 -0.12813 A15 A16 A17 A18 A19 1 -0.02697 0.06283 0.04288 0.01025 0.00833 A20 A21 A22 A23 A24 1 0.01621 -0.02784 -0.03706 -0.03581 -0.01359 A25 A26 A27 A28 A29 1 0.10318 -0.01512 0.07096 0.10178 0.04120 A30 D1 D2 D3 D4 1 0.02278 0.07717 0.09923 -0.09500 -0.07294 D5 D6 D7 D8 D9 1 0.06559 0.19107 -0.05810 0.03479 0.16027 D10 D11 D12 D13 D14 1 -0.08890 -0.00138 0.01498 -0.00762 -0.00200 D15 D16 D17 D18 D19 1 0.01436 -0.00824 -0.01891 -0.00256 -0.02515 D20 D21 D22 D23 D24 1 -0.07626 -0.06053 0.09846 0.11420 -0.13953 D25 D26 D27 D28 D29 1 -0.12380 0.08164 -0.09837 0.07500 -0.10501 D30 D31 D32 D33 D34 1 0.03338 0.05544 0.00509 0.01438 0.01625 D35 D36 D37 D38 D39 1 -0.00633 0.00296 0.00483 -0.00950 -0.00021 D40 D41 D42 1 0.00166 -0.01585 -0.02249 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02542 0.12535 0.00010 -0.06922 2 R2 0.00173 -0.00218 -0.00039 0.00304 3 R3 0.00144 -0.00044 0.00006 0.01132 4 R4 -0.02481 -0.15724 0.00008 0.01531 5 R5 0.00000 0.00064 0.00037 0.01829 6 R6 0.63341 0.59115 -0.00003 0.02229 7 R7 -0.00173 0.00080 0.00002 0.02800 8 R8 -0.00144 0.00253 0.00002 0.03067 9 R9 -0.02536 -0.16348 -0.00003 0.03176 10 R10 -0.00144 0.00042 0.00017 0.03605 11 R11 -0.00173 0.00182 0.00019 0.03956 12 R12 0.02475 0.13250 -0.00022 0.04204 13 R13 0.00000 0.00109 -0.00091 0.04948 14 R14 0.00144 -0.00148 0.00020 0.05351 15 R15 0.00173 -0.00120 -0.00018 0.05982 16 R16 -0.63358 -0.50793 0.00012 0.06072 17 A1 0.02768 -0.02179 0.00002 0.06161 18 A2 -0.04122 -0.05103 -0.00027 0.06304 19 A3 -0.02818 -0.01149 -0.00062 0.06516 20 A4 -0.00196 0.01776 -0.00008 0.06836 21 A5 0.00349 -0.03473 0.00047 0.07001 22 A6 -0.00156 0.00935 -0.00038 0.07747 23 A7 -0.12241 -0.10299 0.00084 0.12907 24 A8 -0.02684 0.06188 -0.00176 0.13471 25 A9 0.03956 0.05225 0.00063 0.13597 26 A10 0.06107 -0.06539 -0.00208 0.14859 27 A11 -0.00826 -0.06762 -0.00042 0.16072 28 A12 0.02828 0.00672 -0.00137 0.19455 29 A13 -0.12248 -0.07185 -0.00046 0.35587 30 A14 -0.00791 -0.12813 -0.00019 0.38798 31 A15 0.06089 -0.02697 0.00023 0.39427 32 A16 0.04047 0.06283 0.00005 0.39477 33 A17 -0.02744 0.04288 -0.00023 0.39636 34 A18 0.02858 0.01025 0.00024 0.39912 35 A19 0.00196 0.00833 -0.00006 0.40085 36 A20 -0.00377 0.01621 0.00018 0.40177 37 A21 0.00184 -0.02784 -0.00026 0.40254 38 A22 -0.03953 -0.03706 0.00018 0.40509 39 A23 0.02657 -0.03581 0.00010 0.40664 40 A24 -0.02842 -0.01359 -0.00089 0.43400 41 A25 0.12200 0.10318 0.00085 0.45006 42 A26 -0.06100 -0.01512 0.00015 0.55597 43 A27 0.00858 0.07096 0.000001000.00000 44 A28 0.12290 0.10178 0.000001000.00000 45 A29 0.00772 0.04120 0.000001000.00000 46 A30 -0.06073 0.02278 0.000001000.00000 47 D1 0.08511 0.07717 0.000001000.00000 48 D2 0.08549 0.09923 0.000001000.00000 49 D3 -0.00717 -0.09500 0.000001000.00000 50 D4 -0.00679 -0.07294 0.000001000.00000 51 D5 0.06129 0.06559 0.000001000.00000 52 D6 0.08494 0.19107 0.000001000.00000 53 D7 -0.00770 -0.05810 0.000001000.00000 54 D8 0.06192 0.03479 0.000001000.00000 55 D9 0.08557 0.16027 0.000001000.00000 56 D10 -0.00707 -0.08890 0.000001000.00000 57 D11 -0.00157 -0.00138 0.000001000.00000 58 D12 0.01833 0.01498 0.000001000.00000 59 D13 0.05296 -0.00762 0.000001000.00000 60 D14 -0.05450 -0.00200 0.000001000.00000 61 D15 -0.03461 0.01436 0.000001000.00000 62 D16 0.00003 -0.00824 0.000001000.00000 63 D17 -0.01970 -0.01891 0.000001000.00000 64 D18 0.00019 -0.00256 0.000001000.00000 65 D19 0.03483 -0.02515 0.000001000.00000 66 D20 -0.06180 -0.07626 0.000001000.00000 67 D21 -0.06224 -0.06053 0.000001000.00000 68 D22 0.00755 0.09846 0.000001000.00000 69 D23 0.00712 0.11420 0.000001000.00000 70 D24 -0.08541 -0.13953 0.000001000.00000 71 D25 -0.08584 -0.12380 0.000001000.00000 72 D26 0.00795 0.08164 0.000001000.00000 73 D27 -0.08490 -0.09837 0.000001000.00000 74 D28 0.00722 0.07500 0.000001000.00000 75 D29 -0.08563 -0.10501 0.000001000.00000 76 D30 0.06164 0.03338 0.000001000.00000 77 D31 0.06202 0.05544 0.000001000.00000 78 D32 0.00121 0.00509 0.000001000.00000 79 D33 0.01942 0.01438 0.000001000.00000 80 D34 0.05404 0.01625 0.000001000.00000 81 D35 -0.05308 -0.00633 0.000001000.00000 82 D36 -0.03487 0.00296 0.000001000.00000 83 D37 -0.00025 0.00483 0.000001000.00000 84 D38 -0.01790 -0.00950 0.000001000.00000 85 D39 0.00030 -0.00021 0.000001000.00000 86 D40 0.03492 0.00166 0.000001000.00000 87 D41 -0.06148 -0.01585 0.000001000.00000 88 D42 -0.06221 -0.02249 0.000001000.00000 RFO step: Lambda0=1.349690456D-07 Lambda=-1.65047940D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01654890 RMS(Int)= 0.00011966 Iteration 2 RMS(Cart)= 0.00014878 RMS(Int)= 0.00003153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60853 0.00121 0.00000 0.00254 0.00254 2.61107 R2 2.02932 0.00001 0.00000 0.00022 0.00022 2.02954 R3 2.03025 0.00023 0.00000 -0.00007 -0.00007 2.03018 R4 2.60921 0.00003 0.00000 0.00117 0.00118 2.61039 R5 2.03419 0.00022 0.00000 -0.00029 -0.00029 2.03390 R6 4.03985 0.00005 0.00000 0.00095 0.00094 4.04079 R7 2.02907 0.00002 0.00000 0.00040 0.00040 2.02947 R8 2.03042 0.00014 0.00000 -0.00036 -0.00036 2.03006 R9 2.61249 -0.00033 0.00000 -0.00149 -0.00150 2.61100 R10 2.02967 0.00000 0.00000 0.00037 0.00037 2.03004 R11 2.02958 0.00009 0.00000 -0.00017 -0.00017 2.02941 R12 2.61189 -0.00052 0.00000 -0.00133 -0.00133 2.61056 R13 2.03382 -0.00004 0.00000 0.00016 0.00016 2.03398 R14 2.02966 0.00011 0.00000 0.00030 0.00030 2.02995 R15 2.02938 0.00012 0.00000 0.00007 0.00007 2.02944 R16 4.04197 -0.00029 0.00000 0.00052 0.00052 4.04249 A1 2.09091 -0.00077 0.00000 -0.00273 -0.00271 2.08819 A2 2.06931 0.00078 0.00000 0.00582 0.00582 2.07513 A3 1.99784 0.00024 0.00000 0.00347 0.00339 2.00124 A4 2.13256 -0.00146 0.00000 -0.00825 -0.00830 2.12426 A5 2.04687 0.00062 0.00000 0.00257 0.00257 2.04944 A6 2.04640 0.00071 0.00000 0.00357 0.00359 2.04999 A7 1.80167 0.00022 0.00000 0.00296 0.00290 1.80457 A8 2.09469 -0.00069 0.00000 -0.00708 -0.00707 2.08763 A9 2.06873 0.00058 0.00000 0.00581 0.00582 2.07455 A10 1.76401 0.00015 0.00000 0.00142 0.00148 1.76549 A11 1.60026 -0.00043 0.00000 -0.00510 -0.00511 1.59515 A12 1.99926 0.00017 0.00000 0.00188 0.00188 2.00114 A13 1.80901 0.00000 0.00000 -0.00358 -0.00366 1.80536 A14 1.58935 0.00028 0.00000 0.00580 0.00581 1.59516 A15 1.77133 -0.00042 0.00000 -0.00674 -0.00667 1.76466 A16 2.07689 -0.00039 0.00000 -0.00391 -0.00390 2.07298 A17 2.08328 0.00047 0.00000 0.00559 0.00558 2.08887 A18 2.00081 -0.00002 0.00000 0.00058 0.00058 2.00140 A19 2.11921 0.00036 0.00000 0.00293 0.00286 2.12208 A20 2.05218 -0.00027 0.00000 -0.00145 -0.00142 2.05076 A21 2.05094 -0.00003 0.00000 -0.00011 -0.00009 2.05085 A22 2.07466 -0.00030 0.00000 -0.00082 -0.00081 2.07384 A23 2.08487 0.00058 0.00000 0.00335 0.00336 2.08823 A24 2.00254 -0.00014 0.00000 -0.00098 -0.00099 2.00155 A25 1.79965 0.00083 0.00000 0.00475 0.00464 1.80429 A26 1.76981 -0.00023 0.00000 -0.00553 -0.00549 1.76432 A27 1.60596 -0.00106 0.00000 -0.01189 -0.01185 1.59411 A28 1.81019 -0.00054 0.00000 -0.00514 -0.00526 1.80494 A29 1.59397 0.00033 0.00000 0.00256 0.00260 1.59657 A30 1.76349 -0.00008 0.00000 -0.00044 -0.00039 1.76310 D1 3.06313 -0.00003 0.00000 0.00706 0.00703 3.07016 D2 0.28899 0.00020 0.00000 0.01269 0.01268 0.30167 D3 -0.62331 0.00055 0.00000 0.02127 0.02129 -0.60202 D4 2.88574 0.00077 0.00000 0.02690 0.02693 2.91267 D5 -1.14312 0.00036 0.00000 0.01298 0.01303 -1.13009 D6 -3.08606 0.00034 0.00000 0.01248 0.01252 -3.07354 D7 0.59062 0.00017 0.00000 0.01059 0.01061 0.60123 D8 1.63111 0.00011 0.00000 0.00715 0.00718 1.63829 D9 -0.31183 0.00010 0.00000 0.00666 0.00667 -0.30516 D10 -2.91833 -0.00007 0.00000 0.00476 0.00476 -2.91357 D11 0.02164 0.00067 0.00000 -0.02093 -0.02092 0.00072 D12 2.12001 0.00035 0.00000 -0.02389 -0.02389 2.09611 D13 -2.14871 0.00034 0.00000 -0.02273 -0.02274 -2.17146 D14 2.19849 0.00006 0.00000 -0.02695 -0.02693 2.17156 D15 -1.98633 -0.00027 0.00000 -0.02991 -0.02991 -2.01623 D16 0.02814 -0.00028 0.00000 -0.02875 -0.02876 -0.00062 D17 -2.07018 0.00016 0.00000 -0.02601 -0.02599 -2.09617 D18 0.02819 -0.00017 0.00000 -0.02897 -0.02897 -0.00078 D19 2.04266 -0.00018 0.00000 -0.02781 -0.02782 2.01484 D20 1.11140 0.00042 0.00000 0.01817 0.01812 1.12952 D21 -1.65335 0.00025 0.00000 0.01418 0.01416 -1.63919 D22 -0.61645 0.00021 0.00000 0.01471 0.01469 -0.60176 D23 2.90199 0.00004 0.00000 0.01072 0.01073 2.91272 D24 3.06316 0.00012 0.00000 0.00997 0.00993 3.07309 D25 0.29842 -0.00005 0.00000 0.00598 0.00596 0.30438 D26 0.59522 -0.00007 0.00000 0.00661 0.00660 0.60183 D27 -3.08168 0.00017 0.00000 0.00945 0.00949 -3.07220 D28 -2.92296 0.00005 0.00000 0.01032 0.01029 -2.91267 D29 -0.31669 0.00029 0.00000 0.01316 0.01318 -0.30351 D30 1.11619 0.00004 0.00000 0.01190 0.01189 1.12809 D31 -1.65794 0.00026 0.00000 0.01752 0.01754 -1.64040 D32 0.03106 -0.00075 0.00000 -0.02785 -0.02785 0.00322 D33 -2.06654 -0.00045 0.00000 -0.02688 -0.02687 -2.09341 D34 2.20027 -0.00037 0.00000 -0.02640 -0.02641 2.17386 D35 -2.14324 -0.00015 0.00000 -0.02443 -0.02440 -2.16764 D36 2.04234 0.00016 0.00000 -0.02346 -0.02343 2.01891 D37 0.02596 0.00024 0.00000 -0.02298 -0.02296 0.00300 D38 2.12479 -0.00010 0.00000 -0.02440 -0.02442 2.10037 D39 0.02719 0.00021 0.00000 -0.02343 -0.02345 0.00374 D40 -1.98919 0.00028 0.00000 -0.02295 -0.02298 -2.01217 D41 -1.13809 -0.00003 0.00000 0.00692 0.00692 -1.13117 D42 1.62691 0.00009 0.00000 0.01063 0.01061 1.63752 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.051844 0.001800 NO RMS Displacement 0.016551 0.001200 NO Predicted change in Energy=-8.378173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137082 3.531906 -1.230075 2 6 0 2.419102 4.122804 -0.013337 3 6 0 2.300537 3.429355 1.175453 4 6 0 0.206496 3.015017 1.300472 5 6 0 -0.302650 3.583431 0.148642 6 6 0 0.042925 3.113925 -1.103773 7 1 0 2.176573 4.119818 -2.127985 8 1 0 2.390628 5.197672 0.034193 9 1 0 -0.680378 4.589077 0.215713 10 1 0 0.216883 2.061753 -1.232559 11 1 0 -0.320324 3.618847 -1.979240 12 1 0 2.362367 2.490297 -1.365976 13 1 0 2.467426 3.938922 2.105968 14 1 0 2.535515 2.381207 1.190045 15 1 0 0.390182 1.956718 1.317289 16 1 0 -0.032569 3.443731 2.255645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381719 0.000000 3 C 2.413255 1.381358 0.000000 4 C 3.224593 2.801591 2.138296 0.000000 5 C 2.802821 2.779406 2.802617 1.381679 0.000000 6 C 2.139195 2.802340 3.223536 2.411832 1.381449 7 H 1.073985 2.128513 3.377101 4.105619 3.408414 8 H 2.106523 1.076296 2.106546 3.337346 3.142073 9 H 3.338562 3.142715 3.339448 2.107348 1.076337 10 H 2.418371 3.253337 3.465612 2.706486 2.119701 11 H 2.570535 3.409282 4.105716 3.376191 2.128250 12 H 1.074324 2.120832 2.710076 3.468869 3.254432 13 H 3.376976 2.127816 1.073950 2.571814 3.410398 14 H 2.709213 2.120103 1.074263 2.416245 3.253466 15 H 3.467267 3.252539 2.416243 1.074253 2.119421 16 H 4.106751 3.408828 2.571071 1.073920 2.128831 6 7 8 9 10 6 C 0.000000 7 H 2.571631 0.000000 8 H 3.338964 2.425408 0.000000 9 H 2.107198 3.724956 3.135988 0.000000 10 H 1.074203 2.979564 4.020425 3.047939 0.000000 11 H 1.073935 2.550998 3.727716 2.426686 1.808498 12 H 2.416087 1.808457 3.048139 4.020562 2.191929 13 H 4.106247 4.247785 2.425407 3.728865 4.442349 14 H 3.465759 3.763101 3.047862 4.020694 3.368548 15 H 2.705783 4.442984 4.018943 3.047766 2.557888 16 H 3.376413 4.955161 3.725995 2.427508 3.760273 11 12 13 14 15 11 H 0.000000 12 H 2.974315 0.000000 13 H 4.956099 3.763501 0.000000 14 H 4.442064 2.564200 1.808322 0.000000 15 H 3.759600 3.372556 2.977597 2.190625 0.000000 16 H 4.248261 4.445323 2.552957 2.976495 1.808435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070250 1.206461 0.177379 2 6 0 -1.389625 -0.000995 -0.413549 3 6 0 -1.068651 -1.206792 0.179055 4 6 0 1.069644 -1.205770 0.177574 5 6 0 1.389780 0.000814 -0.414630 6 6 0 1.068944 1.206062 0.179376 7 1 0 -1.276140 2.123308 -0.342664 8 1 0 -1.567973 -0.001623 -1.474965 9 1 0 1.568013 0.001658 -1.476107 10 1 0 1.095643 1.278702 1.250788 11 1 0 1.274853 2.124563 -0.337629 12 1 0 -1.096280 1.283132 1.248647 13 1 0 -1.276341 -2.124475 -0.338721 14 1 0 -1.094036 -1.281066 1.250447 15 1 0 1.096587 -1.279185 1.248976 16 1 0 1.276616 -2.123696 -0.339994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354839 3.7606507 2.3811526 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.8555276147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.602801021 A.U. after 13 cycles Convg = 0.5961D-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 0.000039461 -0.000025564 0.000239569 2 6 0.000106906 -0.000072431 -0.000536350 3 6 0.000044960 -0.000102970 0.000127556 4 6 -0.000091031 -0.000030055 -0.000009948 5 6 0.000056411 -0.000180575 0.000056035 6 6 -0.000306348 0.000203911 -0.000039260 7 1 0.000040773 0.000018937 0.000058789 8 1 -0.000036075 0.000054918 0.000035378 9 1 0.000066190 0.000018167 -0.000014897 10 1 0.000106919 -0.000014905 -0.000020250 11 1 -0.000032448 -0.000007029 -0.000006144 12 1 0.000052084 0.000069594 0.000078869 13 1 -0.000080960 0.000007795 0.000021495 14 1 0.000038949 0.000013794 -0.000040495 15 1 0.000011770 -0.000012609 0.000065750 16 1 -0.000017560 0.000059024 -0.000016096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536350 RMS 0.000115478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000340790 RMS 0.000056936 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Eigenvalues --- -0.06930 0.00284 0.01154 0.01588 0.01772 Eigenvalues --- 0.02228 0.02857 0.03075 0.03190 0.03622 Eigenvalues --- 0.03974 0.04223 0.04951 0.05329 0.05987 Eigenvalues --- 0.06074 0.06160 0.06299 0.06524 0.06833 Eigenvalues --- 0.07001 0.07741 0.12896 0.13443 0.13582 Eigenvalues --- 0.14848 0.16066 0.19479 0.35581 0.38797 Eigenvalues --- 0.39427 0.39477 0.39637 0.39912 0.40085 Eigenvalues --- 0.40177 0.40254 0.40509 0.40664 0.43392 Eigenvalues --- 0.44991 0.555871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12615 -0.00214 -0.00038 -0.15729 0.00064 R6 R7 R8 R9 R10 1 0.58942 0.00080 0.00256 -0.16351 0.00041 R11 R12 R13 R14 R15 1 0.00183 0.13216 0.00113 -0.00148 -0.00117 R16 A1 A2 A3 A4 1 -0.50961 -0.02176 -0.05016 -0.01122 0.01852 A5 A6 A7 A8 A9 1 -0.03512 0.00892 -0.10164 0.06230 0.05135 A10 A11 A12 A13 A14 1 -0.06571 -0.06768 0.00629 -0.07209 -0.12853 A15 A16 A17 A18 A19 1 -0.02593 0.06289 0.04207 0.00966 0.00748 A20 A21 A22 A23 A24 1 0.01665 -0.02766 -0.03689 -0.03534 -0.01366 A25 A26 A27 A28 A29 1 0.10556 -0.01392 0.06888 0.10058 0.04317 A30 D1 D2 D3 D4 1 0.02202 0.07654 0.09827 -0.09839 -0.07666 D5 D6 D7 D8 D9 1 0.06735 0.19091 -0.05681 0.03666 0.16022 D10 D11 D12 D13 D14 1 -0.08749 0.00153 0.01774 -0.00492 0.00163 D15 D16 D17 D18 D19 1 0.01784 -0.00482 -0.01543 0.00078 -0.02188 D20 D21 D22 D23 D24 1 -0.07689 -0.06048 0.09786 0.11427 -0.13991 D25 D26 D27 D28 D29 1 -0.12349 0.08154 -0.09884 0.07415 -0.10623 D30 D31 D32 D33 D34 1 0.03001 0.05174 0.00648 0.01544 0.01693 D35 D36 D37 D38 D39 1 -0.00588 0.00308 0.00457 -0.00843 0.00053 D40 D41 D42 1 0.00202 -0.01754 -0.02493 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02517 0.12615 -0.00009 -0.06930 2 R2 0.00173 -0.00214 -0.00004 0.00284 3 R3 0.00144 -0.00038 0.00006 0.01154 4 R4 -0.02511 -0.15729 -0.00003 0.01588 5 R5 0.00000 0.00064 0.00011 0.01772 6 R6 0.63337 0.58942 -0.00001 0.02228 7 R7 -0.00173 0.00080 -0.00009 0.02857 8 R8 -0.00144 0.00256 -0.00007 0.03075 9 R9 -0.02508 -0.16351 0.00004 0.03190 10 R10 -0.00144 0.00041 -0.00006 0.03622 11 R11 -0.00173 0.00183 0.00005 0.03974 12 R12 0.02501 0.13216 -0.00003 0.04223 13 R13 0.00000 0.00113 0.00011 0.04951 14 R14 0.00144 -0.00148 -0.00014 0.05329 15 R15 0.00173 -0.00117 0.00004 0.05987 16 R16 -0.63348 -0.50961 0.00000 0.06074 17 A1 0.02742 -0.02176 -0.00005 0.06160 18 A2 -0.03988 -0.05016 -0.00001 0.06299 19 A3 -0.02838 -0.01122 -0.00004 0.06524 20 A4 -0.00011 0.01852 0.00006 0.06833 21 A5 0.00273 -0.03512 0.00000 0.07001 22 A6 -0.00263 0.00892 -0.00001 0.07741 23 A7 -0.12248 -0.10164 0.00003 0.12896 24 A8 -0.02727 0.06230 -0.00014 0.13443 25 A9 0.03992 0.05135 0.00002 0.13582 26 A10 0.06089 -0.06571 0.00001 0.14848 27 A11 -0.00802 -0.06768 0.00006 0.16066 28 A12 0.02840 0.00629 0.00014 0.19479 29 A13 -0.12240 -0.07209 0.00023 0.35581 30 A14 -0.00827 -0.12853 -0.00007 0.38797 31 A15 0.06105 -0.02593 0.00003 0.39427 32 A16 0.04010 0.06289 0.00002 0.39477 33 A17 -0.02747 0.04207 0.00004 0.39637 34 A18 0.02842 0.00966 -0.00003 0.39912 35 A19 0.00013 0.00748 0.00002 0.40085 36 A20 -0.00271 0.01665 0.00000 0.40177 37 A21 0.00258 -0.02766 -0.00004 0.40254 38 A22 -0.04007 -0.03689 -0.00003 0.40509 39 A23 0.02746 -0.03534 0.00002 0.40664 40 A24 -0.02835 -0.01366 0.00026 0.43392 41 A25 0.12243 0.10556 -0.00005 0.44991 42 A26 -0.06093 -0.01392 -0.00013 0.55587 43 A27 0.00804 0.06888 0.000001000.00000 44 A28 0.12238 0.10058 0.000001000.00000 45 A29 0.00822 0.04317 0.000001000.00000 46 A30 -0.06095 0.02202 0.000001000.00000 47 D1 0.08510 0.07654 0.000001000.00000 48 D2 0.08563 0.09827 0.000001000.00000 49 D3 -0.00773 -0.09839 0.000001000.00000 50 D4 -0.00719 -0.07666 0.000001000.00000 51 D5 0.06174 0.06735 0.000001000.00000 52 D6 0.08508 0.19091 0.000001000.00000 53 D7 -0.00771 -0.05681 0.000001000.00000 54 D8 0.06230 0.03666 0.000001000.00000 55 D9 0.08563 0.16022 0.000001000.00000 56 D10 -0.00715 -0.08749 0.000001000.00000 57 D11 -0.00012 0.00153 0.000001000.00000 58 D12 0.01887 0.01774 0.000001000.00000 59 D13 0.05350 -0.00492 0.000001000.00000 60 D14 -0.05365 0.00163 0.000001000.00000 61 D15 -0.03466 0.01784 0.000001000.00000 62 D16 -0.00003 -0.00482 0.000001000.00000 63 D17 -0.01899 -0.01543 0.000001000.00000 64 D18 0.00001 0.00078 0.000001000.00000 65 D19 0.03464 -0.02188 0.000001000.00000 66 D20 -0.06182 -0.07689 0.000001000.00000 67 D21 -0.06234 -0.06048 0.000001000.00000 68 D22 0.00755 0.09786 0.000001000.00000 69 D23 0.00703 0.11427 0.000001000.00000 70 D24 -0.08522 -0.13991 0.000001000.00000 71 D25 -0.08574 -0.12349 0.000001000.00000 72 D26 0.00762 0.08154 0.000001000.00000 73 D27 -0.08509 -0.09884 0.000001000.00000 74 D28 0.00706 0.07415 0.000001000.00000 75 D29 -0.08565 -0.10623 0.000001000.00000 76 D30 0.06180 0.03001 0.000001000.00000 77 D31 0.06234 0.05174 0.000001000.00000 78 D32 0.00010 0.00648 0.000001000.00000 79 D33 0.01887 0.01544 0.000001000.00000 80 D34 0.05348 0.01693 0.000001000.00000 81 D35 -0.05342 -0.00588 0.000001000.00000 82 D36 -0.03465 0.00308 0.000001000.00000 83 D37 -0.00003 0.00457 0.000001000.00000 84 D38 -0.01888 -0.00843 0.000001000.00000 85 D39 -0.00011 0.00053 0.000001000.00000 86 D40 0.03451 0.00202 0.000001000.00000 87 D41 -0.06187 -0.01754 0.000001000.00000 88 D42 -0.06243 -0.02493 0.000001000.00000 RFO step: Lambda0=1.091185301D-07 Lambda=-3.71972466D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202697 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61107 -0.00034 0.00000 -0.00070 -0.00071 2.61037 R2 2.02954 -0.00004 0.00000 -0.00013 -0.00013 2.02941 R3 2.03018 -0.00007 0.00000 -0.00018 -0.00018 2.03000 R4 2.61039 0.00017 0.00000 0.00049 0.00049 2.61088 R5 2.03390 0.00006 0.00000 0.00013 0.00013 2.03403 R6 4.04079 0.00005 0.00000 0.00157 0.00157 4.04237 R7 2.02947 0.00001 0.00000 -0.00001 -0.00001 2.02946 R8 2.03006 -0.00001 0.00000 0.00000 0.00000 2.03006 R9 2.61100 -0.00002 0.00000 -0.00053 -0.00053 2.61046 R10 2.03004 0.00002 0.00000 0.00005 0.00005 2.03009 R11 2.02941 0.00001 0.00000 0.00004 0.00004 2.02946 R12 2.61056 -0.00004 0.00000 -0.00013 -0.00013 2.61043 R13 2.03398 -0.00001 0.00000 0.00006 0.00006 2.03404 R14 2.02995 0.00003 0.00000 0.00010 0.00010 2.03005 R15 2.02944 0.00001 0.00000 0.00004 0.00004 2.02948 R16 4.04249 0.00015 0.00000 0.00184 0.00184 4.04434 A1 2.08819 -0.00007 0.00000 -0.00041 -0.00041 2.08778 A2 2.07513 -0.00001 0.00000 -0.00125 -0.00125 2.07388 A3 2.00124 0.00004 0.00000 0.00066 0.00066 2.00189 A4 2.12426 0.00003 0.00000 -0.00067 -0.00067 2.12358 A5 2.04944 0.00000 0.00000 0.00044 0.00044 2.04988 A6 2.04999 -0.00004 0.00000 -0.00008 -0.00008 2.04991 A7 1.80457 0.00001 0.00000 0.00006 0.00006 1.80463 A8 2.08763 0.00001 0.00000 0.00068 0.00067 2.08830 A9 2.07455 -0.00001 0.00000 -0.00029 -0.00029 2.07426 A10 1.76549 -0.00006 0.00000 -0.00207 -0.00207 1.76342 A11 1.59515 0.00003 0.00000 0.00048 0.00048 1.59563 A12 2.00114 0.00001 0.00000 0.00039 0.00039 2.00153 A13 1.80536 -0.00004 0.00000 -0.00099 -0.00099 1.80437 A14 1.59516 0.00000 0.00000 -0.00004 -0.00004 1.59512 A15 1.76466 0.00003 0.00000 -0.00070 -0.00070 1.76396 A16 2.07298 0.00004 0.00000 0.00120 0.00120 2.07418 A17 2.08887 -0.00003 0.00000 -0.00060 -0.00060 2.08826 A18 2.00140 0.00000 0.00000 0.00037 0.00037 2.00177 A19 2.12208 0.00011 0.00000 0.00167 0.00167 2.12375 A20 2.05076 -0.00003 0.00000 -0.00064 -0.00064 2.05012 A21 2.05085 -0.00008 0.00000 -0.00086 -0.00086 2.04999 A22 2.07384 -0.00001 0.00000 0.00110 0.00109 2.07494 A23 2.08823 0.00004 0.00000 -0.00025 -0.00025 2.08798 A24 2.00155 0.00000 0.00000 0.00003 0.00003 2.00159 A25 1.80429 0.00003 0.00000 0.00018 0.00018 1.80447 A26 1.76432 0.00002 0.00000 -0.00009 -0.00009 1.76423 A27 1.59411 0.00004 0.00000 0.00198 0.00198 1.59609 A28 1.80494 -0.00005 0.00000 -0.00113 -0.00113 1.80380 A29 1.59657 -0.00005 0.00000 -0.00206 -0.00206 1.59451 A30 1.76310 0.00004 0.00000 0.00149 0.00149 1.76460 D1 3.07016 0.00001 0.00000 0.00215 0.00215 3.07231 D2 0.30167 0.00005 0.00000 0.00310 0.00310 0.30477 D3 -0.60202 -0.00006 0.00000 0.00028 0.00028 -0.60174 D4 2.91267 -0.00002 0.00000 0.00123 0.00123 2.91390 D5 -1.13009 0.00000 0.00000 0.00058 0.00059 -1.12950 D6 -3.07354 0.00006 0.00000 0.00279 0.00280 -3.07074 D7 0.60123 0.00004 0.00000 0.00109 0.00109 0.60233 D8 1.63829 -0.00003 0.00000 -0.00026 -0.00026 1.63803 D9 -0.30516 0.00003 0.00000 0.00195 0.00195 -0.30321 D10 -2.91357 0.00001 0.00000 0.00025 0.00025 -2.91333 D11 0.00072 0.00000 0.00000 -0.00194 -0.00194 -0.00122 D12 2.09611 0.00003 0.00000 -0.00087 -0.00087 2.09525 D13 -2.17146 0.00003 0.00000 -0.00058 -0.00058 -2.17203 D14 2.17156 -0.00002 0.00000 -0.00204 -0.00204 2.16952 D15 -2.01623 0.00002 0.00000 -0.00097 -0.00097 -2.01720 D16 -0.00062 0.00002 0.00000 -0.00069 -0.00069 -0.00130 D17 -2.09617 0.00000 0.00000 -0.00178 -0.00178 -2.09795 D18 -0.00078 0.00004 0.00000 -0.00071 -0.00071 -0.00149 D19 2.01484 0.00003 0.00000 -0.00043 -0.00043 2.01441 D20 1.12952 -0.00002 0.00000 0.00202 0.00202 1.13154 D21 -1.63919 0.00000 0.00000 0.00170 0.00170 -1.63749 D22 -0.60176 -0.00001 0.00000 0.00225 0.00225 -0.59951 D23 2.91272 0.00001 0.00000 0.00194 0.00194 2.91465 D24 3.07309 -0.00003 0.00000 0.00016 0.00016 3.07325 D25 0.30438 0.00000 0.00000 -0.00015 -0.00015 0.30423 D26 0.60183 -0.00007 0.00000 -0.00185 -0.00185 0.59998 D27 -3.07220 -0.00001 0.00000 -0.00003 -0.00003 -3.07223 D28 -2.91267 -0.00008 0.00000 -0.00148 -0.00148 -2.91415 D29 -0.30351 -0.00003 0.00000 0.00033 0.00033 -0.30318 D30 1.12809 0.00000 0.00000 0.00233 0.00233 1.13042 D31 -1.64040 0.00004 0.00000 0.00328 0.00328 -1.63712 D32 0.00322 -0.00008 0.00000 -0.00414 -0.00414 -0.00092 D33 -2.09341 -0.00005 0.00000 -0.00450 -0.00450 -2.09791 D34 2.17386 -0.00004 0.00000 -0.00424 -0.00424 2.16962 D35 -2.16764 -0.00002 0.00000 -0.00372 -0.00372 -2.17137 D36 2.01891 0.00001 0.00000 -0.00408 -0.00408 2.01484 D37 0.00300 0.00002 0.00000 -0.00382 -0.00382 -0.00082 D38 2.10037 -0.00007 0.00000 -0.00484 -0.00484 2.09553 D39 0.00374 -0.00004 0.00000 -0.00519 -0.00519 -0.00145 D40 -2.01217 -0.00003 0.00000 -0.00494 -0.00494 -2.01711 D41 -1.13117 0.00002 0.00000 0.00091 0.00091 -1.13025 D42 1.63752 0.00001 0.00000 0.00128 0.00128 1.63880 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006621 0.001800 NO RMS Displacement 0.002027 0.001200 NO Predicted change in Energy=-1.805419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137234 3.530341 -1.229637 2 6 0 2.419064 4.122990 -0.014130 3 6 0 2.300899 3.430275 1.175428 4 6 0 0.206478 3.013544 1.300373 5 6 0 -0.302055 3.582950 0.149101 6 6 0 0.041441 3.115227 -1.104475 7 1 0 2.178206 4.116847 -2.128318 8 1 0 2.389151 5.197923 0.032559 9 1 0 -0.678733 4.588939 0.217410 10 1 0 0.215896 2.063433 -1.236063 11 1 0 -0.322399 3.622276 -1.978491 12 1 0 2.363358 2.488650 -1.362751 13 1 0 2.464838 3.940674 2.106006 14 1 0 2.537534 2.382511 1.190763 15 1 0 0.391333 1.955424 1.317194 16 1 0 -0.032449 3.442479 2.255507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381346 0.000000 3 C 2.412703 1.381617 0.000000 4 C 3.224259 2.802557 2.139130 0.000000 5 C 2.802466 2.778989 2.802148 1.381397 0.000000 6 C 2.140171 2.803128 3.225269 2.412648 1.381378 7 H 1.073917 2.127872 3.376562 4.106204 3.409308 8 H 2.106521 1.076362 2.106778 3.338102 3.140750 9 H 3.338299 3.141189 3.337440 2.106722 1.076366 10 H 2.417313 3.254050 3.468542 2.708562 2.120350 11 H 2.572747 3.409552 4.106794 3.376569 2.128052 12 H 1.074231 2.119658 2.707935 3.466970 3.253862 13 H 3.376716 2.128453 1.073945 2.570759 3.407807 14 H 2.708521 2.120158 1.074263 2.417445 3.254133 15 H 3.466248 3.253069 2.416966 1.074277 2.119922 16 H 4.106272 3.409437 2.571232 1.073942 2.128231 6 7 8 9 10 6 C 0.000000 7 H 2.572404 0.000000 8 H 3.337994 2.425410 0.000000 9 H 2.106622 3.726582 3.133200 0.000000 10 H 1.074254 2.977128 4.019635 3.048134 0.000000 11 H 1.073956 2.553444 3.725518 2.425570 1.808578 12 H 2.418802 1.808701 3.047576 4.020254 2.192819 13 H 4.106264 4.247670 2.426023 3.724122 4.444232 14 H 3.469217 3.762092 3.047949 4.019964 3.373618 15 H 2.707775 4.442546 4.019373 3.047944 2.561555 16 H 3.376689 4.955773 3.726556 2.426086 3.762247 11 12 13 14 15 11 H 0.000000 12 H 2.979519 0.000000 13 H 4.955117 3.761775 0.000000 14 H 4.445267 2.561647 1.808542 0.000000 15 H 3.761562 3.369765 2.977056 2.191932 0.000000 16 H 4.247721 4.443138 2.550880 2.976915 1.808688 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.068344 -1.207455 0.178827 2 6 0 1.389691 -0.001857 -0.413952 3 6 0 1.071076 1.205246 0.177867 4 6 0 -1.068052 1.207429 0.178883 5 6 0 -1.389295 0.001816 -0.414041 6 6 0 -1.071826 -1.205216 0.177983 7 1 0 1.274028 -2.125276 -0.339433 8 1 0 1.566582 -0.002549 -1.475680 9 1 0 -1.566614 0.002413 -1.475701 10 1 0 -1.097803 -1.280476 1.249283 11 1 0 -1.279413 -2.122148 -0.341176 12 1 0 1.095015 -1.281209 1.250191 13 1 0 1.277356 2.122392 -0.341413 14 1 0 1.098337 1.280436 1.249149 15 1 0 -1.093595 1.281076 1.250328 16 1 0 -1.273521 2.125569 -0.338952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351128 3.7597831 2.3807339 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.8456712869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.602802093 A.U. after 13 cycles Convg = 0.7890D-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 0.000262129 0.000094346 0.000012480 2 6 -0.000030430 -0.000000920 0.000072929 3 6 -0.000063898 0.000009360 0.000003804 4 6 0.000160645 -0.000029163 0.000071682 5 6 -0.000178569 -0.000098766 -0.000136186 6 6 -0.000014421 0.000048689 0.000019608 7 1 -0.000039645 -0.000024497 -0.000038804 8 1 -0.000006905 0.000007712 0.000010956 9 1 0.000006218 -0.000004542 0.000003780 10 1 -0.000034005 0.000007095 0.000044422 11 1 0.000038400 0.000003294 0.000002380 12 1 -0.000095378 -0.000040373 -0.000046530 13 1 0.000071325 0.000016109 -0.000031299 14 1 -0.000009143 0.000002330 -0.000001812 15 1 -0.000065730 0.000010743 0.000023061 16 1 -0.000000592 -0.000001417 -0.000010470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262129 RMS 0.000067111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106345 RMS 0.000029087 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 Eigenvalues --- -0.06863 0.00031 0.01127 0.01596 0.01785 Eigenvalues --- 0.02228 0.02998 0.03091 0.03250 0.03736 Eigenvalues --- 0.04010 0.04218 0.05088 0.05507 0.05988 Eigenvalues --- 0.06082 0.06153 0.06315 0.06521 0.06826 Eigenvalues --- 0.07001 0.07750 0.12890 0.13392 0.13582 Eigenvalues --- 0.14842 0.16106 0.19491 0.35568 0.38795 Eigenvalues --- 0.39427 0.39477 0.39640 0.39913 0.40086 Eigenvalues --- 0.40177 0.40257 0.40510 0.40666 0.43509 Eigenvalues --- 0.44993 0.555931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12721 -0.00176 0.00005 -0.15810 0.00078 R6 R7 R8 R9 R10 1 0.58430 0.00084 0.00255 -0.16143 0.00021 R11 R12 R13 R14 R15 1 0.00179 0.13252 0.00096 -0.00162 -0.00131 R16 A1 A2 A3 A4 1 -0.51837 -0.02038 -0.04643 -0.01455 0.02120 A5 A6 A7 A8 A9 1 -0.03614 0.00845 -0.10018 0.05943 0.05160 A10 A11 A12 A13 A14 1 -0.05818 -0.06974 0.00499 -0.06925 -0.12781 A15 A16 A17 A18 A19 1 -0.02236 0.05989 0.04292 0.00756 0.00345 A20 A21 A22 A23 A24 1 0.01772 -0.02631 -0.04100 -0.03470 -0.01383 A25 A26 A27 A28 A29 1 0.10654 -0.01247 0.06186 0.10542 0.05097 A30 D1 D2 D3 D4 1 0.01699 0.06805 0.08626 -0.10326 -0.08505 D5 D6 D7 D8 D9 1 0.06698 0.18157 -0.05862 0.03968 0.15426 D10 D11 D12 D13 D14 1 -0.08593 0.01079 0.02469 0.00057 0.01178 D15 D16 D17 D18 D19 1 0.02568 0.00156 -0.00601 0.00789 -0.01622 D20 D21 D22 D23 D24 1 -0.08740 -0.06644 0.08601 0.10697 -0.14349 D25 D26 D27 D28 D29 1 -0.12253 0.09031 -0.09842 0.07829 -0.11043 D30 D31 D32 D33 D34 1 0.01843 0.03664 0.02180 0.03236 0.03286 D35 D36 D37 D38 D39 1 0.00693 0.01750 0.01800 0.00920 0.01977 D40 D41 D42 1 0.02027 -0.01970 -0.03172 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02508 0.12721 -0.00009 -0.06863 2 R2 0.00173 -0.00176 -0.00001 0.00031 3 R3 0.00144 0.00005 0.00001 0.01127 4 R4 -0.02510 -0.15810 0.00000 0.01596 5 R5 0.00000 0.00078 -0.00001 0.01785 6 R6 0.63336 0.58430 -0.00001 0.02228 7 R7 -0.00173 0.00084 0.00005 0.02998 8 R8 -0.00144 0.00255 0.00002 0.03091 9 R9 -0.02508 -0.16143 -0.00005 0.03250 10 R10 -0.00144 0.00021 0.00006 0.03736 11 R11 -0.00173 0.00179 -0.00004 0.04010 12 R12 0.02510 0.13252 -0.00004 0.04218 13 R13 0.00000 0.00096 0.00007 0.05088 14 R14 0.00144 -0.00162 -0.00009 0.05507 15 R15 0.00173 -0.00131 0.00000 0.05988 16 R16 -0.63354 -0.51837 -0.00003 0.06082 17 A1 0.02736 -0.02038 -0.00002 0.06153 18 A2 -0.04000 -0.04643 0.00004 0.06315 19 A3 -0.02834 -0.01455 -0.00004 0.06521 20 A4 0.00007 0.02120 0.00004 0.06826 21 A5 0.00266 -0.03614 0.00001 0.07001 22 A6 -0.00273 0.00845 0.00004 0.07750 23 A7 -0.12240 -0.10018 0.00004 0.12890 24 A8 -0.02756 0.05943 0.00002 0.13392 25 A9 0.04006 0.05160 0.00000 0.13582 26 A10 0.06091 -0.05818 -0.00001 0.14842 27 A11 -0.00811 -0.06974 0.00011 0.16106 28 A12 0.02840 0.00499 0.00003 0.19491 29 A13 -0.12246 -0.06925 0.00005 0.35568 30 A14 -0.00810 -0.12781 -0.00001 0.38795 31 A15 0.06093 -0.02236 0.00000 0.39427 32 A16 0.03996 0.05989 0.00000 0.39477 33 A17 -0.02748 0.04292 -0.00002 0.39640 34 A18 0.02840 0.00756 0.00001 0.39913 35 A19 -0.00008 0.00345 -0.00001 0.40086 36 A20 -0.00262 0.01772 -0.00001 0.40177 37 A21 0.00270 -0.02631 0.00002 0.40257 38 A22 -0.03990 -0.04100 0.00000 0.40510 39 A23 0.02743 -0.03470 -0.00002 0.40666 40 A24 -0.02836 -0.01383 -0.00012 0.43509 41 A25 0.12244 0.10654 -0.00002 0.44993 42 A26 -0.06089 -0.01247 0.00003 0.55593 43 A27 0.00813 0.06186 0.000001000.00000 44 A28 0.12240 0.10542 0.000001000.00000 45 A29 0.00809 0.05097 0.000001000.00000 46 A30 -0.06092 0.01699 0.000001000.00000 47 D1 0.08503 0.06805 0.000001000.00000 48 D2 0.08560 0.08626 0.000001000.00000 49 D3 -0.00768 -0.10326 0.000001000.00000 50 D4 -0.00711 -0.08505 0.000001000.00000 51 D5 0.06179 0.06698 0.000001000.00000 52 D6 0.08513 0.18157 0.000001000.00000 53 D7 -0.00764 -0.05862 0.000001000.00000 54 D8 0.06231 0.03968 0.000001000.00000 55 D9 0.08566 0.15426 0.000001000.00000 56 D10 -0.00712 -0.08593 0.000001000.00000 57 D11 0.00005 0.01079 0.000001000.00000 58 D12 0.01898 0.02469 0.000001000.00000 59 D13 0.05360 0.00057 0.000001000.00000 60 D14 -0.05350 0.01178 0.000001000.00000 61 D15 -0.03458 0.02568 0.000001000.00000 62 D16 0.00004 0.00156 0.000001000.00000 63 D17 -0.01888 -0.00601 0.000001000.00000 64 D18 0.00005 0.00789 0.000001000.00000 65 D19 0.03467 -0.01622 0.000001000.00000 66 D20 -0.06179 -0.08740 0.000001000.00000 67 D21 -0.06232 -0.06644 0.000001000.00000 68 D22 0.00766 0.08601 0.000001000.00000 69 D23 0.00714 0.10697 0.000001000.00000 70 D24 -0.08513 -0.14349 0.000001000.00000 71 D25 -0.08566 -0.12253 0.000001000.00000 72 D26 0.00772 0.09031 0.000001000.00000 73 D27 -0.08506 -0.09842 0.000001000.00000 74 D28 0.00716 0.07829 0.000001000.00000 75 D29 -0.08562 -0.11043 0.000001000.00000 76 D30 0.06177 0.01843 0.000001000.00000 77 D31 0.06234 0.03664 0.000001000.00000 78 D32 -0.00007 0.02180 0.000001000.00000 79 D33 0.01891 0.03236 0.000001000.00000 80 D34 0.05346 0.03286 0.000001000.00000 81 D35 -0.05351 0.00693 0.000001000.00000 82 D36 -0.03453 0.01750 0.000001000.00000 83 D37 0.00002 0.01800 0.000001000.00000 84 D38 -0.01888 0.00920 0.000001000.00000 85 D39 0.00009 0.01977 0.000001000.00000 86 D40 0.03464 0.02027 0.000001000.00000 87 D41 -0.06183 -0.01970 0.000001000.00000 88 D42 -0.06239 -0.03172 0.000001000.00000 RFO step: Lambda0=1.176907263D-07 Lambda=-9.72404553D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262206 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61037 0.00004 0.00000 0.00025 0.00025 2.61061 R2 2.02941 0.00002 0.00000 0.00006 0.00006 2.02947 R3 2.03000 0.00002 0.00000 0.00014 0.00014 2.03014 R4 2.61088 -0.00002 0.00000 -0.00045 -0.00045 2.61043 R5 2.03403 0.00001 0.00000 0.00005 0.00005 2.03408 R6 4.04237 0.00002 0.00000 0.00162 0.00162 4.04399 R7 2.02946 -0.00001 0.00000 0.00001 0.00001 2.02947 R8 2.03006 0.00000 0.00000 -0.00005 -0.00005 2.03002 R9 2.61046 0.00011 0.00000 -0.00004 -0.00004 2.61042 R10 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R11 2.02946 -0.00001 0.00000 -0.00001 -0.00001 2.02944 R12 2.61043 -0.00006 0.00000 0.00040 0.00040 2.61083 R13 2.03404 -0.00001 0.00000 0.00000 0.00000 2.03403 R14 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02997 R15 2.02948 -0.00001 0.00000 -0.00007 -0.00007 2.02942 R16 4.04434 0.00008 0.00000 -0.00199 -0.00199 4.04234 A1 2.08778 0.00004 0.00000 0.00148 0.00148 2.08927 A2 2.07388 0.00004 0.00000 0.00044 0.00044 2.07432 A3 2.00189 -0.00002 0.00000 -0.00061 -0.00062 2.00128 A4 2.12358 0.00001 0.00000 0.00010 0.00010 2.12368 A5 2.04988 0.00001 0.00000 0.00006 0.00006 2.04994 A6 2.04991 -0.00001 0.00000 -0.00002 -0.00002 2.04989 A7 1.80463 0.00003 0.00000 0.00002 0.00002 1.80465 A8 2.08830 -0.00004 0.00000 -0.00090 -0.00090 2.08740 A9 2.07426 0.00001 0.00000 0.00051 0.00051 2.07478 A10 1.76342 0.00005 0.00000 0.00106 0.00106 1.76448 A11 1.59563 -0.00003 0.00000 -0.00075 -0.00075 1.59488 A12 2.00153 0.00001 0.00000 0.00025 0.00025 2.00178 A13 1.80437 -0.00001 0.00000 -0.00017 -0.00017 1.80420 A14 1.59512 0.00003 0.00000 0.00080 0.00080 1.59592 A15 1.76396 0.00001 0.00000 -0.00085 -0.00085 1.76311 A16 2.07418 0.00000 0.00000 0.00024 0.00024 2.07442 A17 2.08826 -0.00001 0.00000 0.00005 0.00005 2.08832 A18 2.00177 -0.00001 0.00000 -0.00016 -0.00016 2.00161 A19 2.12375 0.00000 0.00000 -0.00011 -0.00011 2.12363 A20 2.05012 -0.00001 0.00000 -0.00045 -0.00045 2.04967 A21 2.04999 0.00000 0.00000 -0.00018 -0.00018 2.04981 A22 2.07494 -0.00003 0.00000 -0.00079 -0.00079 2.07415 A23 2.08798 0.00001 0.00000 -0.00057 -0.00057 2.08741 A24 2.00159 0.00001 0.00000 0.00007 0.00007 2.00166 A25 1.80447 -0.00002 0.00000 -0.00048 -0.00048 1.80399 A26 1.76423 -0.00001 0.00000 -0.00113 -0.00113 1.76311 A27 1.59609 -0.00007 0.00000 -0.00111 -0.00111 1.59498 A28 1.80380 0.00003 0.00000 0.00165 0.00165 1.80545 A29 1.59451 0.00001 0.00000 0.00083 0.00083 1.59535 A30 1.76460 -0.00003 0.00000 0.00001 0.00001 1.76461 D1 3.07231 -0.00003 0.00000 0.00138 0.00138 3.07369 D2 0.30477 -0.00003 0.00000 0.00096 0.00096 0.30573 D3 -0.60174 0.00006 0.00000 0.00387 0.00387 -0.59787 D4 2.91390 0.00006 0.00000 0.00346 0.00346 2.91736 D5 -1.12950 0.00001 0.00000 0.00146 0.00146 -1.12804 D6 -3.07074 -0.00005 0.00000 0.00055 0.00055 -3.07019 D7 0.60233 0.00000 0.00000 0.00075 0.00075 0.60307 D8 1.63803 0.00002 0.00000 0.00189 0.00189 1.63992 D9 -0.30321 -0.00004 0.00000 0.00098 0.00098 -0.30223 D10 -2.91333 0.00001 0.00000 0.00118 0.00118 -2.91214 D11 -0.00122 0.00000 0.00000 -0.00361 -0.00361 -0.00482 D12 2.09525 0.00001 0.00000 -0.00315 -0.00315 2.09210 D13 -2.17203 0.00001 0.00000 -0.00324 -0.00324 -2.17527 D14 2.16952 -0.00001 0.00000 -0.00414 -0.00414 2.16538 D15 -2.01720 0.00000 0.00000 -0.00368 -0.00368 -2.02089 D16 -0.00130 0.00000 0.00000 -0.00377 -0.00377 -0.00507 D17 -2.09795 0.00000 0.00000 -0.00393 -0.00393 -2.10188 D18 -0.00149 0.00000 0.00000 -0.00347 -0.00347 -0.00496 D19 2.01441 0.00000 0.00000 -0.00356 -0.00356 2.01085 D20 1.13154 -0.00003 0.00000 0.00004 0.00004 1.13158 D21 -1.63749 0.00001 0.00000 0.00234 0.00234 -1.63515 D22 -0.59951 -0.00006 0.00000 -0.00089 -0.00089 -0.60039 D23 2.91465 -0.00002 0.00000 0.00142 0.00142 2.91607 D24 3.07325 -0.00002 0.00000 -0.00111 -0.00111 3.07214 D25 0.30423 0.00001 0.00000 0.00119 0.00119 0.30542 D26 0.59998 0.00005 0.00000 0.00488 0.00487 0.60485 D27 -3.07223 0.00004 0.00000 0.00225 0.00226 -3.06997 D28 -2.91415 0.00001 0.00000 0.00252 0.00252 -2.91164 D29 -0.30318 0.00000 0.00000 -0.00010 -0.00010 -0.30328 D30 1.13042 -0.00002 0.00000 0.00241 0.00241 1.13283 D31 -1.63712 -0.00002 0.00000 0.00199 0.00199 -1.63513 D32 -0.00092 0.00000 0.00000 -0.00436 -0.00436 -0.00529 D33 -2.09791 0.00002 0.00000 -0.00405 -0.00405 -2.10196 D34 2.16962 0.00001 0.00000 -0.00432 -0.00432 2.16530 D35 -2.17137 -0.00003 0.00000 -0.00533 -0.00533 -2.17670 D36 2.01484 0.00000 0.00000 -0.00502 -0.00502 2.00981 D37 -0.00082 -0.00001 0.00000 -0.00529 -0.00529 -0.00611 D38 2.09553 0.00002 0.00000 -0.00431 -0.00431 2.09122 D39 -0.00145 0.00004 0.00000 -0.00400 -0.00400 -0.00546 D40 -2.01711 0.00003 0.00000 -0.00427 -0.00427 -2.02138 D41 -1.13025 0.00003 0.00000 0.00316 0.00316 -1.12709 D42 1.63880 -0.00001 0.00000 0.00080 0.00080 1.63960 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.009168 0.001800 NO RMS Displacement 0.002622 0.001200 NO Predicted change in Energy=-4.272530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137636 3.528676 -1.229279 2 6 0 2.418902 4.123190 -0.014404 3 6 0 2.301096 3.432208 1.175921 4 6 0 0.206551 3.011393 1.299823 5 6 0 -0.302612 3.582245 0.149572 6 6 0 0.042115 3.117396 -1.104969 7 1 0 2.179174 4.112450 -2.129752 8 1 0 2.388644 5.198201 0.030821 9 1 0 -0.678841 4.588268 0.219764 10 1 0 0.213727 2.065440 -1.238664 11 1 0 -0.320845 3.627128 -1.977745 12 1 0 2.361018 2.486043 -1.360225 13 1 0 2.464249 3.944983 2.105335 14 1 0 2.538999 2.384791 1.193471 15 1 0 0.392436 1.953460 1.315110 16 1 0 -0.032453 3.438610 2.255700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381477 0.000000 3 C 2.412677 1.381379 0.000000 4 C 3.223822 2.803174 2.139990 0.000000 5 C 2.803374 2.779595 2.802712 1.381375 0.000000 6 C 2.139115 2.801798 3.225610 2.412737 1.381590 7 H 1.073950 2.128917 3.377139 4.106770 3.411113 8 H 2.106697 1.076388 2.106574 3.339765 3.141381 9 H 3.339910 3.141201 3.336276 2.106415 1.076364 10 H 2.417141 3.255141 3.472086 2.709021 2.120024 11 H 2.571774 3.406905 4.105871 3.376349 2.127869 12 H 1.074305 2.120103 2.707555 3.463175 3.252087 13 H 3.376335 2.127699 1.073950 2.572478 3.407654 14 H 2.709111 2.120239 1.074238 2.417489 3.255514 15 H 3.464238 3.252984 2.418481 1.074249 2.120027 16 H 4.106394 3.410449 2.571266 1.073935 2.128237 6 7 8 9 10 6 C 0.000000 7 H 2.570474 0.000000 8 H 3.335561 2.427099 0.000000 9 H 2.106693 3.730265 3.133238 0.000000 10 H 1.074215 2.974435 4.019459 3.047680 0.000000 11 H 1.073920 2.551222 3.720745 2.425077 1.808556 12 H 2.416832 1.808436 3.048209 4.019510 2.191470 13 H 4.105811 4.247973 2.424846 3.721318 4.447455 14 H 3.471882 3.762724 3.047891 4.019690 3.379963 15 H 2.708183 4.440805 4.020273 3.047890 2.562467 16 H 3.376808 4.957574 3.729337 2.425813 3.762549 11 12 13 14 15 11 H 0.000000 12 H 2.979227 0.000000 13 H 4.952709 3.761551 0.000000 14 H 4.447327 2.561892 1.808669 0.000000 15 H 3.762025 3.363983 2.980441 2.192846 0.000000 16 H 4.247442 4.439707 2.551968 2.975101 1.808566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067985 1.207280 0.180707 2 6 0 -1.389584 0.002549 -0.414001 3 6 0 -1.071848 -1.205390 0.176030 4 6 0 1.068135 -1.207264 0.180771 5 6 0 1.390006 -0.002615 -0.413718 6 6 0 1.071124 1.205466 0.175895 7 1 0 -1.273626 2.126821 -0.334585 8 1 0 -1.566390 0.004839 -1.475766 9 1 0 1.566832 -0.005100 -1.475455 10 1 0 1.099970 1.282937 1.246924 11 1 0 1.277566 2.121193 -0.345766 12 1 0 -1.091490 1.278958 1.252360 13 1 0 -1.278206 -2.121135 -0.345693 14 1 0 -1.100157 -1.282914 1.247093 15 1 0 1.092680 -1.279514 1.252306 16 1 0 1.273737 -2.126235 -0.335520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350778 3.7595807 2.3805594 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.8424796078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.602801202 A.U. after 14 cycles Convg = 0.8355D-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 -0.000214018 -0.000119696 -0.000048471 2 6 0.000038779 0.000004469 -0.000051237 3 6 0.000088074 0.000042962 0.000017791 4 6 -0.000150514 0.000028384 0.000020602 5 6 0.000158934 0.000062237 0.000071490 6 6 -0.000082369 -0.000034155 -0.000018752 7 1 0.000032367 0.000072887 0.000078302 8 1 0.000023108 -0.000014256 -0.000022317 9 1 -0.000025515 0.000003040 0.000003653 10 1 0.000050077 -0.000019179 -0.000025484 11 1 -0.000014526 -0.000031449 -0.000042839 12 1 0.000114966 0.000056631 0.000020504 13 1 0.000003411 -0.000049668 0.000023816 14 1 -0.000035595 -0.000002269 -0.000012514 15 1 0.000026765 -0.000004113 -0.000009376 16 1 -0.000013944 0.000004173 -0.000005169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214018 RMS 0.000062303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088533 RMS 0.000029159 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Eigenvalues --- -0.06824 0.00189 0.01154 0.01589 0.01743 Eigenvalues --- 0.02235 0.03036 0.03094 0.03270 0.03826 Eigenvalues --- 0.04023 0.04252 0.05143 0.05548 0.05990 Eigenvalues --- 0.06080 0.06170 0.06335 0.06522 0.06831 Eigenvalues --- 0.07003 0.07754 0.12882 0.13351 0.13576 Eigenvalues --- 0.14836 0.16122 0.19504 0.35564 0.38795 Eigenvalues --- 0.39427 0.39478 0.39643 0.39913 0.40086 Eigenvalues --- 0.40178 0.40261 0.40510 0.40667 0.43577 Eigenvalues --- 0.44992 0.555931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12774 -0.00165 0.00036 -0.15788 0.00082 R6 R7 R8 R9 R10 1 0.57997 0.00088 0.00249 -0.16033 0.00010 R11 R12 R13 R14 R15 1 0.00176 0.13342 0.00112 -0.00159 -0.00116 R16 A1 A2 A3 A4 1 -0.52567 -0.01819 -0.04789 -0.01607 0.02052 A5 A6 A7 A8 A9 1 -0.03593 0.00844 -0.09764 0.05753 0.05177 A10 A11 A12 A13 A14 1 -0.05367 -0.07130 0.00393 -0.06777 -0.12405 A15 A16 A17 A18 A19 1 -0.02270 0.05933 0.04210 0.00643 0.00401 A20 A21 A22 A23 A24 1 0.01611 -0.02747 -0.04121 -0.03697 -0.01536 A25 A26 A27 A28 A29 1 0.10769 -0.01310 0.06337 0.10944 0.05215 A30 D1 D2 D3 D4 1 0.01868 0.07174 0.09141 -0.10284 -0.08318 D5 D6 D7 D8 D9 1 0.07445 0.18242 -0.05151 0.04575 0.15372 D10 D11 D12 D13 D14 1 -0.08021 0.00231 0.01685 -0.00755 0.00400 D15 D16 D17 D18 D19 1 0.01855 -0.00585 -0.01473 -0.00019 -0.02458 D20 D21 D22 D23 D24 1 -0.08973 -0.06193 0.07856 0.10637 -0.14559 D25 D26 D27 D28 D29 1 -0.11779 0.10572 -0.09044 0.08682 -0.10934 D30 D31 D32 D33 D34 1 0.02090 0.04056 0.00940 0.01887 0.02042 D35 D36 D37 D38 D39 1 -0.00797 0.00150 0.00305 -0.00432 0.00515 D40 D41 D42 1 0.00670 -0.00792 -0.02682 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02500 0.12774 0.00008 -0.06824 2 R2 0.00173 -0.00165 0.00006 0.00189 3 R3 0.00144 0.00036 -0.00001 0.01154 4 R4 -0.02517 -0.15788 0.00001 0.01589 5 R5 0.00000 0.00082 0.00000 0.01743 6 R6 0.63353 0.57997 0.00001 0.02235 7 R7 -0.00173 0.00088 -0.00005 0.03036 8 R8 -0.00144 0.00249 0.00001 0.03094 9 R9 -0.02501 -0.16033 0.00004 0.03270 10 R10 -0.00144 0.00010 -0.00009 0.03826 11 R11 -0.00173 0.00176 -0.00004 0.04023 12 R12 0.02519 0.13342 -0.00007 0.04252 13 R13 0.00000 0.00112 -0.00008 0.05143 14 R14 0.00144 -0.00159 0.00010 0.05548 15 R15 0.00173 -0.00116 -0.00002 0.05990 16 R16 -0.63337 -0.52567 -0.00001 0.06080 17 A1 0.02747 -0.01819 0.00005 0.06170 18 A2 -0.03983 -0.04789 -0.00006 0.06335 19 A3 -0.02839 -0.01607 0.00004 0.06522 20 A4 0.00033 0.02052 -0.00004 0.06831 21 A5 0.00252 -0.03593 -0.00003 0.07003 22 A6 -0.00284 0.00844 0.00000 0.07754 23 A7 -0.12244 -0.09764 -0.00003 0.12882 24 A8 -0.02750 0.05753 0.00002 0.13351 25 A9 0.04007 0.05177 -0.00001 0.13576 26 A10 0.06092 -0.05367 -0.00005 0.14836 27 A11 -0.00811 -0.07130 0.00000 0.16122 28 A12 0.02837 0.00393 0.00002 0.19504 29 A13 -0.12240 -0.06777 -0.00001 0.35564 30 A14 -0.00807 -0.12405 0.00001 0.38795 31 A15 0.06086 -0.02270 -0.00001 0.39427 32 A16 0.03987 0.05933 0.00001 0.39478 33 A17 -0.02737 0.04210 0.00002 0.39643 34 A18 0.02834 0.00643 0.00000 0.39913 35 A19 -0.00032 0.00401 0.00001 0.40086 36 A20 -0.00255 0.01611 0.00000 0.40178 37 A21 0.00288 -0.02747 -0.00003 0.40261 38 A22 -0.04017 -0.04121 0.00000 0.40510 39 A23 0.02751 -0.03697 0.00000 0.40667 40 A24 -0.02841 -0.01536 0.00012 0.43577 41 A25 0.12239 0.10769 -0.00002 0.44992 42 A26 -0.06093 -0.01310 0.00003 0.55593 43 A27 0.00809 0.06337 0.000001000.00000 44 A28 0.12248 0.10944 0.000001000.00000 45 A29 0.00810 0.05215 0.000001000.00000 46 A30 -0.06092 0.01868 0.000001000.00000 47 D1 0.08509 0.07174 0.000001000.00000 48 D2 0.08566 0.09141 0.000001000.00000 49 D3 -0.00772 -0.10284 0.000001000.00000 50 D4 -0.00715 -0.08318 0.000001000.00000 51 D5 0.06186 0.07445 0.000001000.00000 52 D6 0.08512 0.18242 0.000001000.00000 53 D7 -0.00766 -0.05151 0.000001000.00000 54 D8 0.06238 0.04575 0.000001000.00000 55 D9 0.08564 0.15372 0.000001000.00000 56 D10 -0.00714 -0.08021 0.000001000.00000 57 D11 0.00025 0.00231 0.000001000.00000 58 D12 0.01898 0.01685 0.000001000.00000 59 D13 0.05356 -0.00755 0.000001000.00000 60 D14 -0.05336 0.00400 0.000001000.00000 61 D15 -0.03463 0.01855 0.000001000.00000 62 D16 -0.00004 -0.00585 0.000001000.00000 63 D17 -0.01877 -0.01473 0.000001000.00000 64 D18 -0.00004 -0.00019 0.000001000.00000 65 D19 0.03454 -0.02458 0.000001000.00000 66 D20 -0.06173 -0.08973 0.000001000.00000 67 D21 -0.06234 -0.06193 0.000001000.00000 68 D22 0.00775 0.07856 0.000001000.00000 69 D23 0.00714 0.10637 0.000001000.00000 70 D24 -0.08499 -0.14559 0.000001000.00000 71 D25 -0.08560 -0.11779 0.000001000.00000 72 D26 0.00760 0.10572 0.000001000.00000 73 D27 -0.08518 -0.09044 0.000001000.00000 74 D28 0.00710 0.08682 0.000001000.00000 75 D29 -0.08568 -0.10934 0.000001000.00000 76 D30 0.06175 0.02090 0.000001000.00000 77 D31 0.06232 0.04056 0.000001000.00000 78 D32 -0.00025 0.00940 0.000001000.00000 79 D33 0.01877 0.01887 0.000001000.00000 80 D34 0.05344 0.02042 0.000001000.00000 81 D35 -0.05367 -0.00797 0.000001000.00000 82 D36 -0.03465 0.00150 0.000001000.00000 83 D37 0.00002 0.00305 0.000001000.00000 84 D38 -0.01909 -0.00432 0.000001000.00000 85 D39 -0.00007 0.00515 0.000001000.00000 86 D40 0.03459 0.00670 0.000001000.00000 87 D41 -0.06179 -0.00792 0.000001000.00000 88 D42 -0.06229 -0.02682 0.000001000.00000 RFO step: Lambda0=8.602662815D-08 Lambda=-2.77541430D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00391415 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 -0.00003 0.00000 -0.00003 -0.00003 2.61058 R2 2.02947 -0.00002 0.00000 0.00000 0.00000 2.02948 R3 2.03014 -0.00003 0.00000 -0.00007 -0.00007 2.03007 R4 2.61043 0.00003 0.00000 0.00007 0.00007 2.61050 R5 2.03408 -0.00002 0.00000 -0.00002 -0.00002 2.03406 R6 4.04399 0.00006 0.00000 -0.00054 -0.00054 4.04346 R7 2.02947 0.00000 0.00000 -0.00002 -0.00002 2.02945 R8 2.03002 -0.00001 0.00000 0.00005 0.00005 2.03006 R9 2.61042 -0.00004 0.00000 0.00006 0.00006 2.61048 R10 2.03004 0.00001 0.00000 0.00000 0.00000 2.03004 R11 2.02944 0.00000 0.00000 0.00002 0.00002 2.02946 R12 2.61083 0.00009 0.00000 -0.00032 -0.00032 2.61050 R13 2.03403 0.00001 0.00000 -0.00003 -0.00003 2.03400 R14 2.02997 0.00003 0.00000 0.00003 0.00003 2.03000 R15 2.02942 0.00002 0.00000 -0.00001 -0.00001 2.02941 R16 4.04234 -0.00001 0.00000 0.00112 0.00111 4.04346 A1 2.08927 -0.00006 0.00000 -0.00097 -0.00097 2.08830 A2 2.07432 -0.00004 0.00000 0.00054 0.00054 2.07486 A3 2.00128 0.00004 0.00000 0.00013 0.00013 2.00141 A4 2.12368 0.00001 0.00000 0.00023 0.00022 2.12391 A5 2.04994 -0.00001 0.00000 -0.00016 -0.00016 2.04978 A6 2.04989 0.00001 0.00000 -0.00007 -0.00007 2.04982 A7 1.80465 -0.00003 0.00000 -0.00025 -0.00025 1.80439 A8 2.08740 0.00003 0.00000 0.00077 0.00077 2.08817 A9 2.07478 0.00001 0.00000 -0.00049 -0.00049 2.07429 A10 1.76448 0.00000 0.00000 -0.00093 -0.00093 1.76356 A11 1.59488 -0.00001 0.00000 0.00077 0.00077 1.59565 A12 2.00178 -0.00001 0.00000 -0.00009 -0.00009 2.00169 A13 1.80420 0.00001 0.00000 0.00031 0.00030 1.80450 A14 1.59592 -0.00002 0.00000 -0.00112 -0.00112 1.59480 A15 1.76311 0.00001 0.00000 0.00089 0.00089 1.76400 A16 2.07442 -0.00002 0.00000 0.00010 0.00010 2.07452 A17 2.08832 0.00001 0.00000 -0.00017 -0.00017 2.08815 A18 2.00161 0.00001 0.00000 0.00000 0.00000 2.00160 A19 2.12363 0.00003 0.00000 -0.00030 -0.00031 2.12333 A20 2.04967 -0.00001 0.00000 0.00047 0.00047 2.05014 A21 2.04981 -0.00001 0.00000 0.00030 0.00031 2.05011 A22 2.07415 0.00003 0.00000 -0.00008 -0.00008 2.07407 A23 2.08741 0.00001 0.00000 0.00073 0.00073 2.08814 A24 2.00166 -0.00002 0.00000 0.00012 0.00012 2.00178 A25 1.80399 0.00005 0.00000 0.00033 0.00033 1.80432 A26 1.76311 0.00002 0.00000 0.00082 0.00082 1.76393 A27 1.59498 0.00006 0.00000 -0.00049 -0.00049 1.59449 A28 1.80545 -0.00005 0.00000 -0.00087 -0.00088 1.80457 A29 1.59535 -0.00001 0.00000 -0.00005 -0.00004 1.59530 A30 1.76461 0.00002 0.00000 -0.00060 -0.00059 1.76401 D1 3.07369 0.00003 0.00000 -0.00263 -0.00263 3.07105 D2 0.30573 0.00002 0.00000 -0.00261 -0.00261 0.30312 D3 -0.59787 -0.00009 0.00000 -0.00321 -0.00321 -0.60108 D4 2.91736 -0.00009 0.00000 -0.00319 -0.00319 2.91417 D5 -1.12804 0.00000 0.00000 -0.00251 -0.00251 -1.13055 D6 -3.07019 0.00001 0.00000 -0.00155 -0.00154 -3.07174 D7 0.60307 -0.00003 0.00000 -0.00190 -0.00190 0.60117 D8 1.63992 0.00000 0.00000 -0.00255 -0.00255 1.63737 D9 -0.30223 0.00000 0.00000 -0.00159 -0.00159 -0.30381 D10 -2.91214 -0.00003 0.00000 -0.00195 -0.00195 -2.91409 D11 -0.00482 0.00002 0.00000 0.00560 0.00560 0.00078 D12 2.09210 0.00000 0.00000 0.00544 0.00544 2.09753 D13 -2.17527 0.00000 0.00000 0.00529 0.00529 -2.16998 D14 2.16538 0.00004 0.00000 0.00596 0.00596 2.17134 D15 -2.02089 0.00002 0.00000 0.00579 0.00579 -2.01509 D16 -0.00507 0.00002 0.00000 0.00565 0.00565 0.00058 D17 -2.10188 0.00002 0.00000 0.00593 0.00593 -2.09595 D18 -0.00496 0.00000 0.00000 0.00576 0.00576 0.00080 D19 2.01085 0.00001 0.00000 0.00562 0.00562 2.01647 D20 1.13158 0.00001 0.00000 -0.00175 -0.00175 1.12982 D21 -1.63515 -0.00003 0.00000 -0.00324 -0.00324 -1.63838 D22 -0.60039 0.00003 0.00000 -0.00064 -0.00064 -0.60103 D23 2.91607 0.00000 0.00000 -0.00213 -0.00212 2.91395 D24 3.07214 0.00003 0.00000 -0.00051 -0.00051 3.07163 D25 0.30542 -0.00001 0.00000 -0.00199 -0.00199 0.30342 D26 0.60485 -0.00005 0.00000 -0.00448 -0.00448 0.60038 D27 -3.06997 -0.00002 0.00000 -0.00287 -0.00286 -3.07283 D28 -2.91164 -0.00002 0.00000 -0.00296 -0.00296 -2.91460 D29 -0.30328 0.00001 0.00000 -0.00135 -0.00135 -0.30463 D30 1.13283 -0.00001 0.00000 -0.00342 -0.00343 1.12940 D31 -1.63513 -0.00001 0.00000 -0.00340 -0.00340 -1.63853 D32 -0.00529 0.00001 0.00000 0.00677 0.00677 0.00149 D33 -2.10196 -0.00001 0.00000 0.00701 0.00701 -2.09495 D34 2.16530 0.00001 0.00000 0.00697 0.00697 2.17227 D35 -2.17670 0.00005 0.00000 0.00736 0.00736 -2.16933 D36 2.00981 0.00003 0.00000 0.00760 0.00760 2.01741 D37 -0.00611 0.00005 0.00000 0.00756 0.00756 0.00145 D38 2.09122 0.00000 0.00000 0.00725 0.00724 2.09847 D39 -0.00546 -0.00003 0.00000 0.00748 0.00748 0.00203 D40 -2.02138 0.00000 0.00000 0.00745 0.00745 -2.01393 D41 -1.12709 -0.00002 0.00000 -0.00388 -0.00387 -1.13097 D42 1.63960 0.00001 0.00000 -0.00236 -0.00236 1.63724 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.013314 0.001800 NO RMS Displacement 0.003914 0.001200 NO Predicted change in Energy=-1.345061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137362 3.531533 -1.229942 2 6 0 2.419140 4.122930 -0.013684 3 6 0 2.301155 3.429374 1.175170 4 6 0 0.205842 3.014320 1.300613 5 6 0 -0.302425 3.582869 0.148788 6 6 0 0.042478 3.114424 -1.104176 7 1 0 2.177032 4.118872 -2.128181 8 1 0 2.389472 5.197844 0.033984 9 1 0 -0.679133 4.588884 0.216244 10 1 0 0.217247 2.062485 -1.233992 11 1 0 -0.321344 3.620082 -1.978958 12 1 0 2.362651 2.489870 -1.364966 13 1 0 2.466033 3.938955 2.106020 14 1 0 2.536864 2.381385 1.189455 15 1 0 0.390208 1.956165 1.318833 16 1 0 -0.032787 3.444488 2.255269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381460 0.000000 3 C 2.412846 1.381417 0.000000 4 C 3.225211 2.802692 2.139706 0.000000 5 C 2.802872 2.779385 2.802794 1.381407 0.000000 6 C 2.139705 2.802638 3.224319 2.412409 1.381419 7 H 1.073953 2.128316 3.376824 4.106367 3.408753 8 H 2.106576 1.076379 2.106560 3.337719 3.141280 9 H 3.337977 3.141541 3.338581 2.106725 1.076348 10 H 2.417635 3.253140 3.466283 2.707461 2.119837 11 H 2.571789 3.409605 4.106384 3.376456 2.128155 12 H 1.074266 2.120387 2.709010 3.468744 3.254033 13 H 3.376782 2.128189 1.073937 2.571399 3.409093 14 H 2.708491 2.119996 1.074264 2.417980 3.253939 15 H 3.468513 3.253773 2.417168 1.074251 2.120121 16 H 4.106558 3.408867 2.571795 1.073944 2.128172 6 7 8 9 10 6 C 0.000000 7 H 2.571736 0.000000 8 H 3.338328 2.425751 0.000000 9 H 2.106719 3.724906 3.133750 0.000000 10 H 1.074231 2.978096 4.019552 3.047848 0.000000 11 H 1.073918 2.552046 3.726901 2.426005 1.808635 12 H 2.416874 1.808480 3.048099 4.019768 2.191476 13 H 4.105950 4.247864 2.425695 3.726357 4.442281 14 H 3.466995 3.762320 3.047832 4.020303 3.369780 15 H 2.708035 4.444316 4.019500 3.048016 2.560886 16 H 3.376459 4.955071 3.725011 2.425908 3.761302 11 12 13 14 15 11 H 0.000000 12 H 2.976271 0.000000 13 H 4.955622 3.762748 0.000000 14 H 4.443260 2.562652 1.808626 0.000000 15 H 3.761695 3.373151 2.976603 2.192187 0.000000 16 H 4.247678 4.444718 2.551641 2.978129 1.808574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071323 1.205447 0.177772 2 6 0 -1.389692 -0.001645 -0.413839 3 6 0 -1.068439 -1.207397 0.178844 4 6 0 1.071266 -1.205216 0.177923 5 6 0 1.389691 0.001611 -0.414074 6 6 0 1.068380 1.207192 0.178930 7 1 0 -1.277920 2.122505 -0.341553 8 1 0 -1.566810 -0.002318 -1.475546 9 1 0 1.566937 0.002278 -1.475727 10 1 0 1.094064 1.280696 1.250335 11 1 0 1.274124 2.125293 -0.338814 12 1 0 -1.097411 1.281086 1.249054 13 1 0 -1.273458 -2.125356 -0.339478 14 1 0 -1.094598 -1.281564 1.250225 15 1 0 1.097589 -1.280188 1.249231 16 1 0 1.278181 -2.122383 -0.341062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352387 3.7594497 2.3805938 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.8434537335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.602802281 A.U. after 10 cycles Convg = 0.5857D-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 -0.000059016 -0.000045471 -0.000026109 2 6 0.000029112 0.000027045 -0.000049905 3 6 0.000022205 -0.000004959 0.000018819 4 6 0.000039460 0.000007722 0.000084173 5 6 -0.000001129 -0.000058478 -0.000020745 6 6 -0.000079430 0.000033890 -0.000018606 7 1 0.000033937 0.000017511 0.000030134 8 1 -0.000001580 -0.000004002 -0.000002905 9 1 -0.000007734 0.000004146 0.000002810 10 1 -0.000007199 -0.000010438 -0.000024862 11 1 0.000012272 0.000004778 -0.000019625 12 1 0.000053004 0.000026828 0.000042492 13 1 0.000027536 0.000001426 -0.000010271 14 1 -0.000019974 0.000003483 0.000010639 15 1 -0.000030680 0.000003098 -0.000011618 16 1 -0.000010784 -0.000006579 -0.000004419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084173 RMS 0.000030047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058212 RMS 0.000018731 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 Eigenvalues --- -0.06511 0.00300 0.01061 0.01518 0.01701 Eigenvalues --- 0.02218 0.03019 0.03190 0.03295 0.03841 Eigenvalues --- 0.04149 0.04381 0.05113 0.05667 0.05981 Eigenvalues --- 0.06092 0.06166 0.06381 0.06516 0.06799 Eigenvalues --- 0.06997 0.07785 0.12856 0.13294 0.13579 Eigenvalues --- 0.14889 0.16114 0.19485 0.35518 0.38792 Eigenvalues --- 0.39427 0.39478 0.39645 0.39913 0.40087 Eigenvalues --- 0.40181 0.40265 0.40510 0.40668 0.43628 Eigenvalues --- 0.45026 0.556341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12747 -0.00204 -0.00016 -0.15762 0.00106 R6 R7 R8 R9 R10 1 0.57412 0.00130 0.00205 -0.15515 -0.00019 R11 R12 R13 R14 R15 1 0.00133 0.13409 0.00127 -0.00134 -0.00083 R16 A1 A2 A3 A4 1 -0.53069 -0.02460 -0.05164 -0.01428 0.02530 A5 A6 A7 A8 A9 1 -0.03771 0.00687 -0.09764 0.04938 0.05798 A10 A11 A12 A13 A14 1 -0.03979 -0.07757 0.00212 -0.06584 -0.11802 A15 A16 A17 A18 A19 1 -0.01759 0.04787 0.04732 0.00567 0.00266 A20 A21 A22 A23 A24 1 0.01672 -0.02619 -0.04592 -0.03241 -0.01774 A25 A26 A27 A28 A29 1 0.10931 -0.00598 0.07160 0.10988 0.06387 A30 D1 D2 D3 D4 1 0.01187 0.07364 0.08943 -0.11741 -0.10161 D5 D6 D7 D8 D9 1 0.08071 0.17537 -0.05059 0.05583 0.15050 D10 D11 D12 D13 D14 1 -0.07546 -0.00234 0.00245 -0.02077 -0.00365 D15 D16 D17 D18 D19 1 0.00115 -0.02208 -0.02397 -0.01918 -0.04240 D20 D21 D22 D23 D24 1 -0.08968 -0.06376 0.07407 0.10000 -0.13534 D25 D26 D27 D28 D29 1 -0.10941 0.11943 -0.08342 0.10224 -0.10060 D30 D31 D32 D33 D34 1 0.01593 0.03173 0.01360 0.02464 0.02681 D35 D36 D37 D38 D39 1 -0.00043 0.01060 0.01278 -0.00139 0.00964 D40 D41 D42 1 0.01182 -0.00683 -0.02401 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02512 0.12747 -0.00002 -0.06511 2 R2 0.00173 -0.00204 -0.00002 0.00300 3 R3 0.00144 -0.00016 0.00001 0.01061 4 R4 -0.02509 -0.15762 0.00000 0.01518 5 R5 0.00000 0.00106 -0.00001 0.01701 6 R6 0.63345 0.57412 -0.00001 0.02218 7 R7 -0.00173 0.00130 -0.00001 0.03019 8 R8 -0.00144 0.00205 0.00001 0.03190 9 R9 -0.02509 -0.15515 0.00002 0.03295 10 R10 -0.00144 -0.00019 -0.00003 0.03841 11 R11 -0.00173 0.00133 -0.00003 0.04149 12 R12 0.02507 0.13409 -0.00005 0.04381 13 R13 0.00000 0.00127 0.00000 0.05113 14 R14 0.00144 -0.00134 0.00007 0.05667 15 R15 0.00173 -0.00083 -0.00001 0.05981 16 R16 -0.63344 -0.53069 -0.00001 0.06092 17 A1 0.02749 -0.02460 0.00003 0.06166 18 A2 -0.03993 -0.05164 0.00004 0.06381 19 A3 -0.02839 -0.01428 0.00001 0.06516 20 A4 -0.00007 0.02530 0.00001 0.06799 21 A5 0.00272 -0.03771 0.00001 0.06997 22 A6 -0.00265 0.00687 0.00003 0.07785 23 A7 -0.12244 -0.09764 0.00001 0.12856 24 A8 -0.02745 0.04938 0.00004 0.13294 25 A9 0.03997 0.05798 0.00000 0.13579 26 A10 0.06090 -0.03979 -0.00006 0.14889 27 A11 -0.00809 -0.07757 0.00004 0.16114 28 A12 0.02837 0.00212 0.00004 0.19485 29 A13 -0.12241 -0.06584 0.00004 0.35518 30 A14 -0.00811 -0.11802 0.00000 0.38792 31 A15 0.06093 -0.01759 0.00000 0.39427 32 A16 0.03997 0.04787 0.00001 0.39478 33 A17 -0.02749 0.04732 0.00000 0.39645 34 A18 0.02839 0.00567 -0.00001 0.39913 35 A19 0.00007 0.00266 0.00000 0.40087 36 A20 -0.00271 0.01672 -0.00002 0.40181 37 A21 0.00264 -0.02619 -0.00002 0.40265 38 A22 -0.03997 -0.04592 0.00000 0.40510 39 A23 0.02743 -0.03241 -0.00001 0.40668 40 A24 -0.02838 -0.01774 0.00003 0.43628 41 A25 0.12240 0.10931 -0.00005 0.45026 42 A26 -0.06092 -0.00598 0.00004 0.55634 43 A27 0.00807 0.07160 0.000001000.00000 44 A28 0.12245 0.10988 0.000001000.00000 45 A29 0.00812 0.06387 0.000001000.00000 46 A30 -0.06093 0.01187 0.000001000.00000 47 D1 0.08511 0.07364 0.000001000.00000 48 D2 0.08565 0.08943 0.000001000.00000 49 D3 -0.00771 -0.11741 0.000001000.00000 50 D4 -0.00716 -0.10161 0.000001000.00000 51 D5 0.06177 0.08071 0.000001000.00000 52 D6 0.08507 0.17537 0.000001000.00000 53 D7 -0.00769 -0.05059 0.000001000.00000 54 D8 0.06232 0.05583 0.000001000.00000 55 D9 0.08563 0.15050 0.000001000.00000 56 D10 -0.00714 -0.07546 0.000001000.00000 57 D11 -0.00008 -0.00234 0.000001000.00000 58 D12 0.01888 0.00245 0.000001000.00000 59 D13 0.05346 -0.02077 0.000001000.00000 60 D14 -0.05355 -0.00365 0.000001000.00000 61 D15 -0.03458 0.00115 0.000001000.00000 62 D16 0.00000 -0.02208 0.000001000.00000 63 D17 -0.01894 -0.02397 0.000001000.00000 64 D18 0.00003 -0.01918 0.000001000.00000 65 D19 0.03460 -0.04240 0.000001000.00000 66 D20 -0.06182 -0.08968 0.000001000.00000 67 D21 -0.06236 -0.06376 0.000001000.00000 68 D22 0.00767 0.07407 0.000001000.00000 69 D23 0.00713 0.10000 0.000001000.00000 70 D24 -0.08512 -0.13534 0.000001000.00000 71 D25 -0.08566 -0.10941 0.000001000.00000 72 D26 0.00767 0.11943 0.000001000.00000 73 D27 -0.08510 -0.08342 0.000001000.00000 74 D28 0.00712 0.10224 0.000001000.00000 75 D29 -0.08565 -0.10060 0.000001000.00000 76 D30 0.06179 0.01593 0.000001000.00000 77 D31 0.06233 0.03173 0.000001000.00000 78 D32 0.00005 0.01360 0.000001000.00000 79 D33 0.01894 0.02464 0.000001000.00000 80 D34 0.05355 0.02681 0.000001000.00000 81 D35 -0.05348 -0.00043 0.000001000.00000 82 D36 -0.03459 0.01060 0.000001000.00000 83 D37 0.00001 0.01278 0.000001000.00000 84 D38 -0.01892 -0.00139 0.000001000.00000 85 D39 -0.00003 0.00964 0.000001000.00000 86 D40 0.03457 0.01182 0.000001000.00000 87 D41 -0.06179 -0.00683 0.000001000.00000 88 D42 -0.06234 -0.02401 0.000001000.00000 RFO step: Lambda0=3.536423765D-09 Lambda=-4.70925036D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081022 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00002 0.00000 -0.00001 -0.00001 2.61057 R2 2.02948 -0.00001 0.00000 -0.00005 -0.00005 2.02943 R3 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R4 2.61050 0.00003 0.00000 0.00005 0.00005 2.61055 R5 2.03406 0.00000 0.00000 -0.00001 -0.00001 2.03405 R6 4.04346 0.00004 0.00000 0.00052 0.00052 4.04398 R7 2.02945 0.00000 0.00000 0.00001 0.00001 2.02946 R8 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R9 2.61048 0.00006 0.00000 0.00004 0.00004 2.61052 R10 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R11 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R12 2.61050 0.00003 0.00000 0.00009 0.00009 2.61059 R13 2.03400 0.00001 0.00000 0.00004 0.00004 2.03405 R14 2.03000 0.00001 0.00000 0.00004 0.00004 2.03005 R15 2.02941 0.00001 0.00000 0.00004 0.00004 2.02945 R16 4.04346 0.00005 0.00000 0.00040 0.00040 4.04386 A1 2.08830 -0.00003 0.00000 -0.00031 -0.00031 2.08798 A2 2.07486 -0.00002 0.00000 -0.00065 -0.00065 2.07421 A3 2.00141 0.00002 0.00000 0.00032 0.00032 2.00173 A4 2.12391 0.00001 0.00000 -0.00008 -0.00008 2.12383 A5 2.04978 -0.00001 0.00000 0.00008 0.00008 2.04986 A6 2.04982 -0.00001 0.00000 0.00000 0.00000 2.04981 A7 1.80439 0.00000 0.00000 -0.00001 -0.00001 1.80438 A8 2.08817 -0.00001 0.00000 -0.00022 -0.00022 2.08795 A9 2.07429 0.00001 0.00000 0.00030 0.00030 2.07458 A10 1.76356 0.00002 0.00000 0.00040 0.00040 1.76396 A11 1.59565 -0.00002 0.00000 -0.00061 -0.00061 1.59504 A12 2.00169 0.00000 0.00000 0.00004 0.00004 2.00173 A13 1.80450 -0.00001 0.00000 -0.00018 -0.00018 1.80432 A14 1.59480 0.00002 0.00000 0.00054 0.00054 1.59534 A15 1.76400 0.00001 0.00000 -0.00011 -0.00011 1.76389 A16 2.07452 -0.00002 0.00000 -0.00021 -0.00021 2.07431 A17 2.08815 0.00000 0.00000 -0.00002 -0.00002 2.08813 A18 2.00160 0.00000 0.00000 0.00012 0.00012 2.00173 A19 2.12333 0.00004 0.00000 0.00045 0.00045 2.12378 A20 2.05014 -0.00003 0.00000 -0.00026 -0.00026 2.04988 A21 2.05011 -0.00002 0.00000 -0.00020 -0.00020 2.04991 A22 2.07407 0.00000 0.00000 0.00025 0.00025 2.07432 A23 2.08814 0.00002 0.00000 0.00008 0.00008 2.08822 A24 2.00178 -0.00001 0.00000 -0.00017 -0.00017 2.00161 A25 1.80432 0.00003 0.00000 0.00010 0.00010 1.80441 A26 1.76393 0.00001 0.00000 0.00032 0.00033 1.76426 A27 1.59449 0.00003 0.00000 0.00089 0.00089 1.59538 A28 1.80457 -0.00004 0.00000 -0.00024 -0.00024 1.80433 A29 1.59530 0.00001 0.00000 -0.00001 -0.00001 1.59530 A30 1.76401 0.00001 0.00000 -0.00005 -0.00005 1.76397 D1 3.07105 0.00003 0.00000 0.00111 0.00111 3.07217 D2 0.30312 0.00002 0.00000 0.00112 0.00112 0.30424 D3 -0.60108 -0.00004 0.00000 -0.00011 -0.00011 -0.60119 D4 2.91417 -0.00004 0.00000 -0.00011 -0.00011 2.91406 D5 -1.13055 0.00001 0.00000 0.00044 0.00044 -1.13011 D6 -3.07174 -0.00001 0.00000 0.00006 0.00006 -3.07168 D7 0.60117 -0.00001 0.00000 -0.00019 -0.00019 0.60098 D8 1.63737 0.00001 0.00000 0.00046 0.00046 1.63783 D9 -0.30381 -0.00001 0.00000 0.00007 0.00007 -0.30374 D10 -2.91409 -0.00001 0.00000 -0.00017 -0.00017 -2.91427 D11 0.00078 0.00001 0.00000 -0.00093 -0.00093 -0.00015 D12 2.09753 0.00000 0.00000 -0.00103 -0.00103 2.09651 D13 -2.16998 0.00001 0.00000 -0.00079 -0.00079 -2.17077 D14 2.17134 0.00001 0.00000 -0.00101 -0.00101 2.17033 D15 -2.01509 -0.00001 0.00000 -0.00111 -0.00111 -2.01620 D16 0.00058 0.00000 0.00000 -0.00087 -0.00087 -0.00030 D17 -2.09595 0.00000 0.00000 -0.00106 -0.00106 -2.09701 D18 0.00080 -0.00001 0.00000 -0.00116 -0.00116 -0.00036 D19 2.01647 0.00000 0.00000 -0.00092 -0.00092 2.01555 D20 1.12982 0.00000 0.00000 0.00058 0.00058 1.13041 D21 -1.63838 0.00000 0.00000 0.00067 0.00067 -1.63771 D22 -0.60103 -0.00002 0.00000 0.00013 0.00013 -0.60091 D23 2.91395 -0.00001 0.00000 0.00022 0.00022 2.91416 D24 3.07163 0.00001 0.00000 0.00031 0.00031 3.07194 D25 0.30342 0.00001 0.00000 0.00040 0.00040 0.30382 D26 0.60038 0.00000 0.00000 0.00055 0.00055 0.60093 D27 -3.07283 0.00002 0.00000 0.00082 0.00082 -3.07202 D28 -2.91460 0.00000 0.00000 0.00045 0.00045 -2.91415 D29 -0.30463 0.00001 0.00000 0.00072 0.00072 -0.30391 D30 1.12940 0.00000 0.00000 0.00079 0.00079 1.13019 D31 -1.63853 0.00000 0.00000 0.00079 0.00079 -1.63774 D32 0.00149 -0.00002 0.00000 -0.00148 -0.00148 0.00000 D33 -2.09495 -0.00001 0.00000 -0.00170 -0.00170 -2.09665 D34 2.17227 0.00000 0.00000 -0.00151 -0.00151 2.17076 D35 -2.16933 0.00000 0.00000 -0.00131 -0.00131 -2.17065 D36 2.01741 0.00000 0.00000 -0.00153 -0.00153 2.01588 D37 0.00145 0.00002 0.00000 -0.00135 -0.00135 0.00011 D38 2.09847 -0.00003 0.00000 -0.00189 -0.00189 2.09658 D39 0.00203 -0.00003 0.00000 -0.00210 -0.00210 -0.00007 D40 -2.01393 -0.00001 0.00000 -0.00192 -0.00192 -2.01585 D41 -1.13097 0.00001 0.00000 0.00062 0.00062 -1.13034 D42 1.63724 0.00001 0.00000 0.00053 0.00053 1.63777 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002595 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-2.337085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137282 3.530961 -1.229839 2 6 0 2.419078 4.123032 -0.013920 3 6 0 2.301333 3.429958 1.175268 4 6 0 0.205967 3.013715 1.300621 5 6 0 -0.302411 3.582587 0.148979 6 6 0 0.041960 3.114847 -1.104445 7 1 0 2.177822 4.117863 -2.128295 8 1 0 2.389218 5.197954 0.033288 9 1 0 -0.678918 4.588665 0.216983 10 1 0 0.216153 2.062922 -1.235331 11 1 0 -0.321531 3.621455 -1.978838 12 1 0 2.363101 2.489290 -1.363733 13 1 0 2.466189 3.940195 2.105769 14 1 0 2.537006 2.381989 1.190260 15 1 0 0.390308 1.955552 1.318300 16 1 0 -0.032763 3.443496 2.255412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381454 0.000000 3 C 2.412810 1.381442 0.000000 4 C 3.225019 2.802938 2.139984 0.000000 5 C 2.802839 2.779410 2.802863 1.381427 0.000000 6 C 2.139918 2.802922 3.225081 2.412771 1.381464 7 H 1.073928 2.128101 3.376684 4.106680 3.409407 8 H 2.106616 1.076373 2.106574 3.338206 3.141284 9 H 3.338115 3.141291 3.338084 2.106599 1.076371 10 H 2.417831 3.254040 3.468104 2.708350 2.120049 11 H 2.571955 3.409314 4.106637 3.376752 2.128259 12 H 1.074243 2.119962 2.708356 3.468001 3.254005 13 H 3.376674 2.128081 1.073942 2.572009 3.409113 14 H 2.708651 2.120185 1.074246 2.417644 3.253919 15 H 3.467974 3.254026 2.417922 1.074245 2.120003 16 H 4.106546 3.409276 2.571945 1.073932 2.128172 6 7 8 9 10 6 C 0.000000 7 H 2.572201 0.000000 8 H 3.338172 2.425639 0.000000 9 H 2.106650 3.725983 3.133438 0.000000 10 H 1.074254 2.977972 4.019954 3.047908 0.000000 11 H 1.073937 2.552553 3.725878 2.425871 1.808572 12 H 2.417901 1.808628 3.047821 4.019940 2.192638 13 H 4.106526 4.247590 2.425502 3.725549 4.444070 14 H 3.468142 3.762324 3.047964 4.019808 3.372188 15 H 2.708321 4.444077 4.019959 3.047856 2.561813 16 H 3.376719 4.955638 3.725850 2.425721 3.762078 11 12 13 14 15 11 H 0.000000 12 H 2.977818 0.000000 13 H 4.955501 3.762073 0.000000 14 H 4.444175 2.562155 1.808639 0.000000 15 H 3.762056 3.371957 2.977952 2.192387 0.000000 16 H 4.247815 4.443972 2.552228 2.977425 1.808631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069939 1.206391 0.178393 2 6 0 -1.389747 -0.000008 -0.413840 3 6 0 -1.069964 -1.206418 0.178354 4 6 0 1.070020 -1.206351 0.178397 5 6 0 1.389662 -0.000002 -0.413963 6 6 0 1.069979 1.206420 0.178314 7 1 0 -1.276438 2.123801 -0.340297 8 1 0 -1.566804 -0.000019 -1.475551 9 1 0 1.566634 -0.000058 -1.475686 10 1 0 1.096335 1.280993 1.249653 11 1 0 1.276115 2.123950 -0.340327 12 1 0 -1.096303 1.280882 1.249726 13 1 0 -1.276083 -2.123788 -0.340587 14 1 0 -1.096027 -1.281272 1.249672 15 1 0 1.096360 -1.280820 1.249734 16 1 0 1.276145 -2.123865 -0.340265 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348732 3.7589672 2.3802772 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.8338874960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.602802462 A.U. after 10 cycles Convg = 0.4854D-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 0.000017999 -0.000005410 0.000015095 2 6 -0.000006975 -0.000006143 0.000028068 3 6 0.000005227 0.000030030 -0.000002429 4 6 -0.000024643 0.000008461 -0.000016910 5 6 -0.000020406 0.000002012 0.000001085 6 6 0.000031602 -0.000002161 -0.000002339 7 1 -0.000015767 -0.000007064 -0.000011929 8 1 0.000011052 -0.000000183 -0.000000915 9 1 -0.000003586 -0.000001258 -0.000002999 10 1 0.000004510 0.000001056 -0.000001907 11 1 -0.000007024 0.000005433 0.000010750 12 1 -0.000014979 -0.000009511 -0.000017635 13 1 0.000005338 -0.000015816 0.000002413 14 1 0.000009223 0.000005381 -0.000009209 15 1 0.000012985 -0.000001012 0.000008949 16 1 -0.000004557 -0.000003813 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031602 RMS 0.000012064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023825 RMS 0.000007772 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.06792 0.00107 0.00890 0.01533 0.01759 Eigenvalues --- 0.02231 0.03026 0.03174 0.03303 0.03856 Eigenvalues --- 0.04206 0.04462 0.05266 0.05910 0.05990 Eigenvalues --- 0.06082 0.06189 0.06525 0.06563 0.06826 Eigenvalues --- 0.07013 0.07765 0.12865 0.13284 0.13581 Eigenvalues --- 0.14866 0.15901 0.19484 0.35513 0.38793 Eigenvalues --- 0.39427 0.39479 0.39646 0.39914 0.40088 Eigenvalues --- 0.40181 0.40267 0.40510 0.40665 0.43643 Eigenvalues --- 0.45019 0.556291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12911 -0.00195 -0.00004 -0.15915 0.00072 R6 R7 R8 R9 R10 1 0.59243 0.00058 0.00099 -0.15352 -0.00026 R11 R12 R13 R14 R15 1 0.00098 0.13500 0.00187 -0.00077 -0.00072 R16 A1 A2 A3 A4 1 -0.51960 -0.02481 -0.05090 -0.01239 0.02434 A5 A6 A7 A8 A9 1 -0.03626 0.00837 -0.10048 0.04895 0.05750 A10 A11 A12 A13 A14 1 -0.03063 -0.08441 0.00320 -0.06595 -0.11581 A15 A16 A17 A18 A19 1 -0.01658 0.04807 0.04497 0.00644 0.00605 A20 A21 A22 A23 A24 1 0.01378 -0.02815 -0.04217 -0.03392 -0.01700 A25 A26 A27 A28 A29 1 0.10817 -0.00905 0.07084 0.11070 0.05788 A30 D1 D2 D3 D4 1 0.01131 0.08137 0.09083 -0.10347 -0.09402 D5 D6 D7 D8 D9 1 0.07913 0.16456 -0.06220 0.06059 0.14602 D10 D11 D12 D13 D14 1 -0.08074 -0.00735 -0.00177 -0.02360 -0.00645 D15 D16 D17 D18 D19 1 -0.00086 -0.02270 -0.02612 -0.02053 -0.04237 D20 D21 D22 D23 D24 1 -0.08984 -0.05893 0.07126 0.10217 -0.13543 D25 D26 D27 D28 D29 1 -0.10452 0.12387 -0.07280 0.10150 -0.09518 D30 D31 D32 D33 D34 1 0.02843 0.03788 -0.00102 0.00773 0.01060 D35 D36 D37 D38 D39 1 -0.01311 -0.00436 -0.00149 -0.01551 -0.00676 D40 D41 D42 1 -0.00390 0.00296 -0.01942 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02509 0.12911 0.00003 -0.06792 2 R2 0.00173 -0.00195 0.00000 0.00107 3 R3 0.00144 -0.00004 0.00001 0.00890 4 R4 -0.02510 -0.15915 0.00000 0.01533 5 R5 0.00000 0.00072 -0.00001 0.01759 6 R6 0.63347 0.59243 0.00000 0.02231 7 R7 -0.00173 0.00058 0.00000 0.03026 8 R8 -0.00144 0.00099 0.00000 0.03174 9 R9 -0.02509 -0.15352 -0.00001 0.03303 10 R10 -0.00144 -0.00026 0.00001 0.03856 11 R11 -0.00173 0.00098 0.00001 0.04206 12 R12 0.02509 0.13500 0.00002 0.04462 13 R13 0.00000 0.00187 -0.00002 0.05266 14 R14 0.00144 -0.00077 -0.00002 0.05910 15 R15 0.00173 -0.00072 0.00001 0.05990 16 R16 -0.63345 -0.51960 0.00000 0.06082 17 A1 0.02743 -0.02481 0.00000 0.06189 18 A2 -0.03999 -0.05090 -0.00002 0.06525 19 A3 -0.02838 -0.01239 0.00002 0.06563 20 A4 0.00000 0.02434 -0.00001 0.06826 21 A5 0.00269 -0.03626 0.00002 0.07013 22 A6 -0.00269 0.00837 -0.00001 0.07765 23 A7 -0.12243 -0.10048 -0.00001 0.12865 24 A8 -0.02746 0.04895 -0.00001 0.13284 25 A9 0.03996 0.05750 0.00000 0.13581 26 A10 0.06089 -0.03063 0.00000 0.14866 27 A11 -0.00808 -0.08441 0.00002 0.15901 28 A12 0.02838 0.00320 -0.00001 0.19484 29 A13 -0.12242 -0.06595 -0.00001 0.35513 30 A14 -0.00811 -0.11581 0.00000 0.38793 31 A15 0.06090 -0.01658 0.00000 0.39427 32 A16 0.03998 0.04807 0.00000 0.39479 33 A17 -0.02746 0.04497 0.00000 0.39646 34 A18 0.02837 0.00644 0.00001 0.39914 35 A19 0.00000 0.00605 0.00000 0.40088 36 A20 -0.00268 0.01378 0.00001 0.40181 37 A21 0.00268 -0.02815 0.00000 0.40267 38 A22 -0.03998 -0.04217 0.00000 0.40510 39 A23 0.02747 -0.03392 0.00000 0.40665 40 A24 -0.02838 -0.01700 -0.00002 0.43643 41 A25 0.12244 0.10817 0.00001 0.45019 42 A26 -0.06090 -0.00905 0.00000 0.55629 43 A27 0.00810 0.07084 0.000001000.00000 44 A28 0.12242 0.11070 0.000001000.00000 45 A29 0.00810 0.05788 0.000001000.00000 46 A30 -0.06091 0.01131 0.000001000.00000 47 D1 0.08509 0.08137 0.000001000.00000 48 D2 0.08563 0.09083 0.000001000.00000 49 D3 -0.00768 -0.10347 0.000001000.00000 50 D4 -0.00713 -0.09402 0.000001000.00000 51 D5 0.06179 0.07913 0.000001000.00000 52 D6 0.08508 0.16456 0.000001000.00000 53 D7 -0.00770 -0.06220 0.000001000.00000 54 D8 0.06233 0.06059 0.000001000.00000 55 D9 0.08563 0.14602 0.000001000.00000 56 D10 -0.00715 -0.08074 0.000001000.00000 57 D11 0.00000 -0.00735 0.000001000.00000 58 D12 0.01891 -0.00177 0.000001000.00000 59 D13 0.05351 -0.02360 0.000001000.00000 60 D14 -0.05351 -0.00645 0.000001000.00000 61 D15 -0.03460 -0.00086 0.000001000.00000 62 D16 0.00000 -0.02270 0.000001000.00000 63 D17 -0.01892 -0.02612 0.000001000.00000 64 D18 -0.00001 -0.02053 0.000001000.00000 65 D19 0.03459 -0.04237 0.000001000.00000 66 D20 -0.06179 -0.08984 0.000001000.00000 67 D21 -0.06233 -0.05893 0.000001000.00000 68 D22 0.00768 0.07126 0.000001000.00000 69 D23 0.00713 0.10217 0.000001000.00000 70 D24 -0.08508 -0.13543 0.000001000.00000 71 D25 -0.08563 -0.10452 0.000001000.00000 72 D26 0.00768 0.12387 0.000001000.00000 73 D27 -0.08510 -0.07280 0.000001000.00000 74 D28 0.00713 0.10150 0.000001000.00000 75 D29 -0.08564 -0.09518 0.000001000.00000 76 D30 0.06177 0.02843 0.000001000.00000 77 D31 0.06231 0.03788 0.000001000.00000 78 D32 0.00000 -0.00102 0.000001000.00000 79 D33 0.01892 0.00773 0.000001000.00000 80 D34 0.05352 0.01060 0.000001000.00000 81 D35 -0.05353 -0.01311 0.000001000.00000 82 D36 -0.03462 -0.00436 0.000001000.00000 83 D37 -0.00001 -0.00149 0.000001000.00000 84 D38 -0.01891 -0.01551 0.000001000.00000 85 D39 0.00000 -0.00676 0.000001000.00000 86 D40 0.03461 -0.00390 0.000001000.00000 87 D41 -0.06178 0.00296 0.000001000.00000 88 D42 -0.06233 -0.01942 0.000001000.00000 RFO step: Lambda0=9.997698329D-09 Lambda=-9.03094402D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061280 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 0.00002 0.00000 0.00001 0.00001 2.61058 R2 2.02943 0.00001 0.00000 0.00002 0.00002 2.02945 R3 2.03003 0.00001 0.00000 0.00003 0.00003 2.03006 R4 2.61055 -0.00002 0.00000 0.00005 0.00005 2.61060 R5 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R6 4.04398 0.00002 0.00000 -0.00032 -0.00032 4.04367 R7 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02944 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03003 R9 2.61052 -0.00001 0.00000 0.00005 0.00005 2.61057 R10 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R11 2.02944 0.00000 0.00000 0.00001 0.00001 2.02944 R12 2.61059 0.00000 0.00000 -0.00003 -0.00003 2.61056 R13 2.03405 0.00000 0.00000 0.00001 0.00001 2.03405 R14 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R15 2.02945 0.00000 0.00000 0.00000 0.00000 2.02945 R16 4.04386 -0.00001 0.00000 -0.00001 -0.00001 4.04384 A1 2.08798 0.00001 0.00000 0.00035 0.00035 2.08833 A2 2.07421 0.00001 0.00000 0.00018 0.00018 2.07439 A3 2.00173 -0.00001 0.00000 -0.00012 -0.00012 2.00161 A4 2.12383 0.00000 0.00000 -0.00022 -0.00022 2.12361 A5 2.04986 0.00000 0.00000 0.00008 0.00008 2.04995 A6 2.04981 0.00000 0.00000 0.00017 0.00017 2.04998 A7 1.80438 0.00000 0.00000 0.00013 0.00013 1.80451 A8 2.08795 0.00001 0.00000 0.00017 0.00017 2.08812 A9 2.07458 -0.00001 0.00000 -0.00032 -0.00032 2.07426 A10 1.76396 0.00001 0.00000 0.00018 0.00018 1.76414 A11 1.59504 0.00000 0.00000 0.00013 0.00013 1.59517 A12 2.00173 0.00000 0.00000 -0.00008 -0.00008 2.00164 A13 1.80432 0.00001 0.00000 0.00011 0.00011 1.80443 A14 1.59534 -0.00001 0.00000 -0.00009 -0.00009 1.59524 A15 1.76389 0.00001 0.00000 0.00008 0.00008 1.76397 A16 2.07431 0.00001 0.00000 0.00010 0.00010 2.07441 A17 2.08813 0.00000 0.00000 -0.00009 -0.00009 2.08804 A18 2.00173 0.00000 0.00000 -0.00005 -0.00005 2.00168 A19 2.12378 -0.00001 0.00000 0.00001 0.00001 2.12378 A20 2.04988 0.00001 0.00000 0.00000 0.00000 2.04987 A21 2.04991 0.00000 0.00000 -0.00002 -0.00002 2.04989 A22 2.07432 0.00000 0.00000 0.00030 0.00030 2.07462 A23 2.08822 -0.00001 0.00000 -0.00037 -0.00037 2.08785 A24 2.00161 0.00000 0.00000 0.00007 0.00007 2.00167 A25 1.80441 0.00000 0.00000 -0.00005 -0.00005 1.80436 A26 1.76426 -0.00001 0.00000 -0.00053 -0.00053 1.76373 A27 1.59538 -0.00001 0.00000 -0.00026 -0.00026 1.59511 A28 1.80433 0.00002 0.00000 0.00018 0.00018 1.80450 A29 1.59530 -0.00001 0.00000 -0.00053 -0.00053 1.59477 A30 1.76397 0.00001 0.00000 0.00035 0.00035 1.76432 D1 3.07217 -0.00001 0.00000 0.00001 0.00001 3.07218 D2 0.30424 -0.00001 0.00000 -0.00013 -0.00013 0.30411 D3 -0.60119 0.00001 0.00000 0.00081 0.00081 -0.60038 D4 2.91406 0.00001 0.00000 0.00067 0.00068 2.91474 D5 -1.13011 0.00001 0.00000 0.00032 0.00032 -1.12979 D6 -3.07168 0.00000 0.00000 -0.00007 -0.00007 -3.07175 D7 0.60098 0.00001 0.00000 0.00044 0.00044 0.60142 D8 1.63783 0.00001 0.00000 0.00044 0.00044 1.63827 D9 -0.30374 0.00000 0.00000 0.00005 0.00005 -0.30369 D10 -2.91427 0.00001 0.00000 0.00056 0.00056 -2.91370 D11 -0.00015 0.00000 0.00000 -0.00072 -0.00072 -0.00087 D12 2.09651 0.00000 0.00000 -0.00063 -0.00063 2.09588 D13 -2.17077 -0.00001 0.00000 -0.00069 -0.00069 -2.17147 D14 2.17033 0.00001 0.00000 -0.00041 -0.00041 2.16992 D15 -2.01620 0.00001 0.00000 -0.00031 -0.00031 -2.01652 D16 -0.00030 0.00000 0.00000 -0.00038 -0.00038 -0.00068 D17 -2.09701 0.00001 0.00000 -0.00044 -0.00044 -2.09745 D18 -0.00036 0.00001 0.00000 -0.00035 -0.00035 -0.00071 D19 2.01555 0.00000 0.00000 -0.00042 -0.00042 2.01513 D20 1.13041 -0.00001 0.00000 0.00008 0.00008 1.13049 D21 -1.63771 -0.00001 0.00000 0.00015 0.00015 -1.63756 D22 -0.60091 0.00000 0.00000 0.00010 0.00010 -0.60081 D23 2.91416 0.00001 0.00000 0.00016 0.00016 2.91432 D24 3.07194 0.00000 0.00000 0.00021 0.00021 3.07215 D25 0.30382 0.00000 0.00000 0.00027 0.00027 0.30410 D26 0.60093 0.00000 0.00000 0.00040 0.00040 0.60133 D27 -3.07202 0.00000 0.00000 0.00043 0.00043 -3.07158 D28 -2.91415 0.00000 0.00000 0.00034 0.00034 -2.91380 D29 -0.30391 0.00000 0.00000 0.00037 0.00037 -0.30353 D30 1.13019 0.00000 0.00000 0.00053 0.00053 1.13072 D31 -1.63774 0.00000 0.00000 0.00039 0.00039 -1.63734 D32 0.00000 0.00000 0.00000 -0.00114 -0.00114 -0.00113 D33 -2.09665 0.00000 0.00000 -0.00133 -0.00133 -2.09798 D34 2.17076 0.00000 0.00000 -0.00132 -0.00132 2.16944 D35 -2.17065 0.00000 0.00000 -0.00128 -0.00128 -2.17192 D36 2.01588 -0.00001 0.00000 -0.00147 -0.00147 2.01441 D37 0.00011 -0.00001 0.00000 -0.00146 -0.00146 -0.00135 D38 2.09658 0.00001 0.00000 -0.00103 -0.00103 2.09555 D39 -0.00007 0.00001 0.00000 -0.00122 -0.00122 -0.00130 D40 -2.01585 0.00000 0.00000 -0.00121 -0.00121 -2.01707 D41 -1.13034 0.00001 0.00000 0.00082 0.00082 -1.12952 D42 1.63777 0.00001 0.00000 0.00076 0.00076 1.63853 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002285 0.001800 NO RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-4.014840D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137452 3.530476 -1.229619 2 6 0 2.419101 4.123155 -0.013955 3 6 0 2.301209 3.430391 1.175430 4 6 0 0.206143 3.013408 1.300484 5 6 0 -0.302507 3.582513 0.149044 6 6 0 0.041928 3.115321 -1.104547 7 1 0 2.177945 4.116654 -2.128565 8 1 0 2.389315 5.198095 0.032784 9 1 0 -0.679285 4.588469 0.217402 10 1 0 0.216154 2.063507 -1.236202 11 1 0 -0.321650 3.622605 -1.978515 12 1 0 2.362588 2.488563 -1.362925 13 1 0 2.465926 3.940718 2.105896 14 1 0 2.537403 2.382544 1.190501 15 1 0 0.390953 1.955318 1.317861 16 1 0 -0.032881 3.442744 2.255406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381461 0.000000 3 C 2.412695 1.381469 0.000000 4 C 3.224707 2.802940 2.139816 0.000000 5 C 2.803002 2.779571 2.802846 1.381455 0.000000 6 C 2.139910 2.802868 3.225200 2.412784 1.381446 7 H 1.073941 2.128327 3.376764 4.106523 3.409612 8 H 2.106668 1.076368 2.106699 3.338587 3.141580 9 H 3.338747 3.141663 3.338009 2.106624 1.076374 10 H 2.417318 3.254077 3.468688 2.708725 2.120212 11 H 2.572259 3.409071 4.106544 3.376613 2.128022 12 H 1.074262 2.120095 2.708146 3.466910 3.253538 13 H 3.376663 2.128202 1.073933 2.572005 3.409076 14 H 2.708264 2.120009 1.074244 2.417614 3.254174 15 H 3.467136 3.253711 2.417686 1.074249 2.120090 16 H 4.106512 3.409571 2.571862 1.073936 2.128143 6 7 8 9 10 6 C 0.000000 7 H 2.571741 0.000000 8 H 3.337918 2.426030 0.000000 9 H 2.106623 3.726921 3.134013 0.000000 10 H 1.074245 2.976634 4.019776 3.047985 0.000000 11 H 1.073939 2.552367 3.725161 2.425458 1.808604 12 H 2.417654 1.808584 3.047996 4.019954 2.191783 13 H 4.106579 4.247887 2.425832 3.725365 4.444661 14 H 3.468661 3.761988 3.047879 4.019964 3.373259 15 H 2.708410 4.443261 4.020010 3.047934 2.562323 16 H 3.376697 4.955916 3.726706 2.425692 3.762398 11 12 13 14 15 11 H 0.000000 12 H 2.978278 0.000000 13 H 4.955218 3.761934 0.000000 14 H 4.444615 2.561599 1.808580 0.000000 15 H 3.762146 3.370209 2.977973 2.192257 0.000000 16 H 4.247566 4.443090 2.552326 2.977315 1.808608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069236 1.206834 0.178820 2 6 0 -1.389760 0.000910 -0.414008 3 6 0 -1.070667 -1.205860 0.177890 4 6 0 1.069149 -1.206886 0.178839 5 6 0 1.389810 -0.000924 -0.413827 6 6 0 1.070674 1.205897 0.177889 7 1 0 -1.274977 2.124821 -0.339175 8 1 0 -1.566866 0.001446 -1.475705 9 1 0 1.567146 -0.001459 -1.475492 10 1 0 1.096924 1.281250 1.249166 11 1 0 1.277389 2.122894 -0.341468 12 1 0 -1.094859 1.280817 1.250225 13 1 0 -1.277218 -2.123065 -0.341151 14 1 0 -1.097360 -1.280780 1.249185 15 1 0 1.094897 -1.281072 1.250214 16 1 0 1.275107 -2.124671 -0.339417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349932 3.7589609 2.3803066 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.8347012449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.602802430 A.U. after 9 cycles Convg = 0.6587D-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 0.000008587 0.000029248 0.000008787 2 6 -0.000006359 -0.000026638 -0.000049205 3 6 -0.000008267 -0.000007006 0.000002280 4 6 0.000008738 0.000018080 0.000014623 5 6 0.000014757 -0.000027169 -0.000011521 6 6 -0.000032673 0.000013585 0.000001951 7 1 0.000011124 0.000010500 0.000015734 8 1 0.000004748 -0.000001213 -0.000002501 9 1 -0.000002064 -0.000005288 -0.000000667 10 1 -0.000018422 0.000000845 0.000015866 11 1 0.000011130 -0.000011909 -0.000012702 12 1 0.000015392 0.000015180 0.000006284 13 1 0.000004315 0.000002827 -0.000000344 14 1 -0.000003823 -0.000005468 0.000008027 15 1 -0.000008888 -0.000000129 -0.000000383 16 1 0.000001705 -0.000005445 0.000003771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049205 RMS 0.000014137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050002 RMS 0.000009557 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.06813 0.00178 0.00919 0.01531 0.01729 Eigenvalues --- 0.02237 0.03012 0.03131 0.03345 0.03781 Eigenvalues --- 0.04225 0.04530 0.05317 0.05932 0.06015 Eigenvalues --- 0.06115 0.06207 0.06545 0.06782 0.06822 Eigenvalues --- 0.07030 0.07773 0.12843 0.13260 0.13583 Eigenvalues --- 0.14823 0.15606 0.19484 0.35495 0.38794 Eigenvalues --- 0.39428 0.39480 0.39646 0.39919 0.40088 Eigenvalues --- 0.40181 0.40269 0.40513 0.40662 0.43703 Eigenvalues --- 0.45013 0.556461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.12821 -0.00229 -0.00072 -0.15932 0.00071 R6 R7 R8 R9 R10 1 0.60302 0.00029 0.00071 -0.15263 -0.00037 R11 R12 R13 R14 R15 1 0.00065 0.13459 0.00180 -0.00051 -0.00071 R16 A1 A2 A3 A4 1 -0.50949 -0.02988 -0.05018 -0.01005 0.02796 A5 A6 A7 A8 A9 1 -0.03711 0.00707 -0.10224 0.04814 0.05950 A10 A11 A12 A13 A14 1 -0.02828 -0.08787 0.00362 -0.06789 -0.11795 A15 A16 A17 A18 A19 1 -0.01335 0.04536 0.04775 0.00668 0.00643 A20 A21 A22 A23 A24 1 0.01491 -0.02767 -0.04350 -0.02942 -0.01642 A25 A26 A27 A28 A29 1 0.10918 -0.00411 0.06957 0.10636 0.06000 A30 D1 D2 D3 D4 1 0.00611 0.07734 0.08271 -0.11134 -0.10597 D5 D6 D7 D8 D9 1 0.07444 0.15861 -0.07132 0.06008 0.14424 D10 D11 D12 D13 D14 1 -0.08568 0.00368 0.00548 -0.01622 0.00393 D15 D16 D17 D18 D19 1 0.00573 -0.01597 -0.01585 -0.01405 -0.03574 D20 D21 D22 D23 D24 1 -0.08944 -0.06463 0.07628 0.10109 -0.13104 D25 D26 D27 D28 D29 1 -0.10622 0.10961 -0.07918 0.09347 -0.09532 D30 D31 D32 D33 D34 1 0.01991 0.02529 0.01686 0.02715 0.02955 D35 D36 D37 D38 D39 1 0.00793 0.01822 0.02062 0.00287 0.01316 D40 D41 D42 1 0.01557 -0.01083 -0.02698 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02507 0.12821 -0.00002 -0.06813 2 R2 0.00173 -0.00229 0.00001 0.00178 3 R3 0.00144 -0.00072 0.00000 0.00919 4 R4 -0.02510 -0.15932 0.00000 0.01531 5 R5 0.00000 0.00071 0.00000 0.01729 6 R6 0.63345 0.60302 0.00000 0.02237 7 R7 -0.00173 0.00029 0.00001 0.03012 8 R8 -0.00144 0.00071 -0.00001 0.03131 9 R9 -0.02508 -0.15263 0.00001 0.03345 10 R10 -0.00144 -0.00037 -0.00001 0.03781 11 R11 -0.00173 0.00065 0.00000 0.04225 12 R12 0.02511 0.13459 -0.00001 0.04530 13 R13 0.00000 0.00180 0.00002 0.05317 14 R14 0.00144 -0.00051 0.00001 0.05932 15 R15 0.00173 -0.00071 0.00001 0.06015 16 R16 -0.63346 -0.50949 -0.00001 0.06115 17 A1 0.02746 -0.02988 0.00000 0.06207 18 A2 -0.03994 -0.05018 0.00001 0.06545 19 A3 -0.02838 -0.01005 0.00002 0.06782 20 A4 0.00007 0.02796 0.00002 0.06822 21 A5 0.00265 -0.03711 0.00002 0.07030 22 A6 -0.00271 0.00707 0.00002 0.07773 23 A7 -0.12242 -0.10224 0.00002 0.12843 24 A8 -0.02747 0.04814 0.00002 0.13260 25 A9 0.04000 0.05950 0.00000 0.13583 26 A10 0.06092 -0.02828 0.00001 0.14823 27 A11 -0.00812 -0.08787 0.00000 0.15606 28 A12 0.02838 0.00362 0.00003 0.19484 29 A13 -0.12244 -0.06789 0.00003 0.35495 30 A14 -0.00808 -0.11795 -0.00001 0.38794 31 A15 0.06089 -0.01335 -0.00001 0.39428 32 A16 0.03995 0.04536 0.00000 0.39480 33 A17 -0.02743 0.04775 -0.00001 0.39646 34 A18 0.02838 0.00668 -0.00001 0.39919 35 A19 -0.00006 0.00643 0.00000 0.40088 36 A20 -0.00265 0.01491 0.00000 0.40181 37 A21 0.00272 -0.02767 0.00000 0.40269 38 A22 -0.03997 -0.04350 -0.00001 0.40513 39 A23 0.02745 -0.02942 0.00000 0.40662 40 A24 -0.02839 -0.01642 0.00003 0.43703 41 A25 0.12241 0.10918 -0.00002 0.45013 42 A26 -0.06092 -0.00411 -0.00002 0.55646 43 A27 0.00810 0.06957 0.000001000.00000 44 A28 0.12243 0.10636 0.000001000.00000 45 A29 0.00808 0.06000 0.000001000.00000 46 A30 -0.06090 0.00611 0.000001000.00000 47 D1 0.08509 0.07734 0.000001000.00000 48 D2 0.08564 0.08271 0.000001000.00000 49 D3 -0.00769 -0.11134 0.000001000.00000 50 D4 -0.00714 -0.10597 0.000001000.00000 51 D5 0.06179 0.07444 0.000001000.00000 52 D6 0.08511 0.15861 0.000001000.00000 53 D7 -0.00766 -0.07132 0.000001000.00000 54 D8 0.06233 0.06008 0.000001000.00000 55 D9 0.08565 0.14424 0.000001000.00000 56 D10 -0.00712 -0.08568 0.000001000.00000 57 D11 0.00005 0.00368 0.000001000.00000 58 D12 0.01895 0.00548 0.000001000.00000 59 D13 0.05355 -0.01622 0.000001000.00000 60 D14 -0.05349 0.00393 0.000001000.00000 61 D15 -0.03460 0.00573 0.000001000.00000 62 D16 0.00000 -0.01597 0.000001000.00000 63 D17 -0.01889 -0.01585 0.000001000.00000 64 D18 0.00000 -0.01405 0.000001000.00000 65 D19 0.03461 -0.03574 0.000001000.00000 66 D20 -0.06177 -0.08944 0.000001000.00000 67 D21 -0.06232 -0.06463 0.000001000.00000 68 D22 0.00769 0.07628 0.000001000.00000 69 D23 0.00714 0.10109 0.000001000.00000 70 D24 -0.08508 -0.13104 0.000001000.00000 71 D25 -0.08563 -0.10622 0.000001000.00000 72 D26 0.00769 0.10961 0.000001000.00000 73 D27 -0.08510 -0.07918 0.000001000.00000 74 D28 0.00715 0.09347 0.000001000.00000 75 D29 -0.08564 -0.09532 0.000001000.00000 76 D30 0.06179 0.01991 0.000001000.00000 77 D31 0.06234 0.02529 0.000001000.00000 78 D32 -0.00005 0.01686 0.000001000.00000 79 D33 0.01891 0.02715 0.000001000.00000 80 D34 0.05350 0.02955 0.000001000.00000 81 D35 -0.05354 0.00793 0.000001000.00000 82 D36 -0.03457 0.01822 0.000001000.00000 83 D37 0.00002 0.02062 0.000001000.00000 84 D38 -0.01895 0.00287 0.000001000.00000 85 D39 0.00001 0.01316 0.000001000.00000 86 D40 0.03460 0.01557 0.000001000.00000 87 D41 -0.06179 -0.01083 0.000001000.00000 88 D42 -0.06233 -0.02698 0.000001000.00000 RFO step: Lambda0=8.334590504D-09 Lambda=-1.27494145D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074184 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61058 -0.00005 0.00000 0.00001 0.00001 2.61059 R2 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02945 R3 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R4 2.61060 0.00002 0.00000 -0.00004 -0.00004 2.61056 R5 2.03404 0.00000 0.00000 0.00001 0.00001 2.03405 R6 4.04367 0.00000 0.00000 0.00015 0.00015 4.04382 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.61057 0.00001 0.00000 0.00000 0.00000 2.61057 R10 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61056 -0.00001 0.00000 -0.00001 -0.00001 2.61054 R13 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03405 R14 2.03003 -0.00001 0.00000 0.00001 0.00001 2.03004 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 4.04384 0.00003 0.00000 0.00006 0.00006 4.04390 A1 2.08833 -0.00001 0.00000 -0.00024 -0.00024 2.08809 A2 2.07439 -0.00001 0.00000 0.00004 0.00004 2.07443 A3 2.00161 0.00001 0.00000 0.00003 0.00003 2.00165 A4 2.12361 0.00001 0.00000 0.00014 0.00014 2.12376 A5 2.04995 -0.00001 0.00000 -0.00006 -0.00006 2.04989 A6 2.04998 -0.00001 0.00000 -0.00008 -0.00008 2.04990 A7 1.80451 0.00000 0.00000 -0.00009 -0.00009 1.80441 A8 2.08812 -0.00001 0.00000 -0.00001 -0.00001 2.08811 A9 2.07426 0.00001 0.00000 0.00008 0.00008 2.07434 A10 1.76414 0.00000 0.00000 -0.00014 -0.00014 1.76400 A11 1.59517 0.00000 0.00000 0.00004 0.00004 1.59521 A12 2.00164 0.00000 0.00000 0.00003 0.00003 2.00168 A13 1.80443 -0.00001 0.00000 0.00000 0.00000 1.80443 A14 1.59524 0.00001 0.00000 -0.00008 -0.00008 1.59516 A15 1.76397 0.00000 0.00000 0.00008 0.00008 1.76405 A16 2.07441 0.00000 0.00000 -0.00001 -0.00001 2.07440 A17 2.08804 0.00001 0.00000 0.00000 0.00000 2.08804 A18 2.00168 0.00000 0.00000 0.00001 0.00001 2.00168 A19 2.12378 0.00002 0.00000 -0.00005 -0.00005 2.12374 A20 2.04987 -0.00001 0.00000 0.00003 0.00003 2.04991 A21 2.04989 -0.00001 0.00000 0.00004 0.00004 2.04993 A22 2.07462 -0.00001 0.00000 -0.00022 -0.00022 2.07441 A23 2.08785 0.00001 0.00000 0.00025 0.00025 2.08810 A24 2.00167 0.00000 0.00000 -0.00001 -0.00001 2.00166 A25 1.80436 0.00000 0.00000 0.00006 0.00006 1.80443 A26 1.76373 0.00001 0.00000 0.00031 0.00031 1.76404 A27 1.59511 0.00001 0.00000 -0.00002 -0.00002 1.59509 A28 1.80450 -0.00001 0.00000 -0.00012 -0.00012 1.80438 A29 1.59477 0.00002 0.00000 0.00032 0.00032 1.59509 A30 1.76432 -0.00001 0.00000 -0.00025 -0.00025 1.76407 D1 3.07218 0.00001 0.00000 -0.00034 -0.00034 3.07183 D2 0.30411 0.00001 0.00000 -0.00032 -0.00032 0.30379 D3 -0.60038 -0.00001 0.00000 -0.00068 -0.00068 -0.60106 D4 2.91474 -0.00001 0.00000 -0.00066 -0.00066 2.91408 D5 -1.12979 0.00000 0.00000 -0.00044 -0.00044 -1.13023 D6 -3.07175 0.00000 0.00000 -0.00020 -0.00020 -3.07195 D7 0.60142 0.00000 0.00000 -0.00042 -0.00042 0.60100 D8 1.63827 0.00000 0.00000 -0.00046 -0.00046 1.63781 D9 -0.30369 0.00000 0.00000 -0.00022 -0.00022 -0.30391 D10 -2.91370 0.00000 0.00000 -0.00044 -0.00044 -2.91414 D11 -0.00087 0.00001 0.00000 0.00102 0.00102 0.00015 D12 2.09588 0.00000 0.00000 0.00099 0.00099 2.09686 D13 -2.17147 0.00000 0.00000 0.00098 0.00098 -2.17048 D14 2.16992 0.00000 0.00000 0.00091 0.00091 2.17084 D15 -2.01652 0.00000 0.00000 0.00088 0.00088 -2.01564 D16 -0.00068 0.00000 0.00000 0.00088 0.00088 0.00020 D17 -2.09745 0.00000 0.00000 0.00094 0.00094 -2.09651 D18 -0.00071 0.00000 0.00000 0.00091 0.00091 0.00020 D19 2.01513 0.00000 0.00000 0.00090 0.00090 2.01603 D20 1.13049 0.00000 0.00000 -0.00034 -0.00035 1.13014 D21 -1.63756 0.00000 0.00000 -0.00042 -0.00042 -1.63799 D22 -0.60081 0.00000 0.00000 -0.00024 -0.00024 -0.60105 D23 2.91432 0.00000 0.00000 -0.00032 -0.00032 2.91400 D24 3.07215 0.00000 0.00000 -0.00024 -0.00024 3.07191 D25 0.30410 0.00000 0.00000 -0.00032 -0.00032 0.30378 D26 0.60133 0.00001 0.00000 -0.00054 -0.00054 0.60079 D27 -3.07158 0.00000 0.00000 -0.00050 -0.00050 -3.07208 D28 -2.91380 0.00001 0.00000 -0.00047 -0.00047 -2.91427 D29 -0.30353 0.00000 0.00000 -0.00042 -0.00042 -0.30396 D30 1.13072 -0.00001 0.00000 -0.00066 -0.00066 1.13006 D31 -1.63734 -0.00001 0.00000 -0.00064 -0.00064 -1.63798 D32 -0.00113 0.00000 0.00000 0.00134 0.00134 0.00021 D33 -2.09798 0.00001 0.00000 0.00149 0.00149 -2.09649 D34 2.16944 0.00001 0.00000 0.00146 0.00146 2.17090 D35 -2.17192 0.00000 0.00000 0.00145 0.00145 -2.17048 D36 2.01441 0.00001 0.00000 0.00160 0.00160 2.01602 D37 -0.00135 0.00001 0.00000 0.00157 0.00157 0.00021 D38 2.09555 -0.00001 0.00000 0.00138 0.00138 2.09693 D39 -0.00130 0.00000 0.00000 0.00153 0.00153 0.00023 D40 -2.01707 0.00000 0.00000 0.00150 0.00150 -2.01557 D41 -1.12952 0.00000 0.00000 -0.00078 -0.00078 -1.13030 D42 1.63853 -0.00001 0.00000 -0.00070 -0.00070 1.63783 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002576 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-5.957632D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137347 3.531057 -1.229799 2 6 0 2.419124 4.123069 -0.013833 3 6 0 2.301286 3.429859 1.175273 4 6 0 0.205955 3.013888 1.300643 5 6 0 -0.302482 3.582586 0.148907 6 6 0 0.042039 3.114755 -1.104414 7 1 0 2.177605 4.117987 -2.128262 8 1 0 2.389412 5.197991 0.033420 9 1 0 -0.679172 4.588604 0.216779 10 1 0 0.216556 2.062877 -1.235221 11 1 0 -0.321587 3.621242 -1.978820 12 1 0 2.362941 2.489358 -1.363913 13 1 0 2.466325 3.939771 2.105910 14 1 0 2.536991 2.381892 1.189906 15 1 0 0.390367 1.955741 1.318558 16 1 0 -0.032912 3.443804 2.255343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381466 0.000000 3 C 2.412775 1.381448 0.000000 4 C 3.225039 2.802900 2.139898 0.000000 5 C 2.802901 2.779523 2.802920 1.381457 0.000000 6 C 2.139941 2.802962 3.224974 2.412746 1.381440 7 H 1.073938 2.128184 3.376708 4.106559 3.409250 8 H 2.106639 1.076371 2.106629 3.338210 3.141522 9 H 3.338229 3.141551 3.338343 2.106643 1.076371 10 H 2.417648 3.253841 3.467739 2.708346 2.120077 11 H 2.572066 3.409471 4.106627 3.376693 2.128164 12 H 1.074252 2.120114 2.708469 3.468080 3.253960 13 H 3.376718 2.128177 1.073934 2.571962 3.409360 14 H 2.708370 2.120042 1.074246 2.417728 3.253914 15 H 3.468095 3.253987 2.417678 1.074246 2.120082 16 H 4.106562 3.409258 2.572009 1.073935 2.128144 6 7 8 9 10 6 C 0.000000 7 H 2.572038 0.000000 8 H 3.338367 2.425725 0.000000 9 H 2.106639 3.725838 3.133876 0.000000 10 H 1.074250 2.977702 4.019912 3.047939 0.000000 11 H 1.073936 2.552459 3.726226 2.425760 1.808601 12 H 2.417653 1.808593 3.047939 4.019934 2.192126 13 H 4.106579 4.247744 2.425747 3.726117 4.443799 14 H 3.467820 3.762103 3.047893 4.019982 3.371562 15 H 2.708401 4.444107 4.019944 3.047918 2.561927 16 H 3.376663 4.955492 3.725824 2.425688 3.762077 11 12 13 14 15 11 H 0.000000 12 H 2.977576 0.000000 13 H 4.955697 3.762188 0.000000 14 H 4.443904 2.561998 1.808603 0.000000 15 H 3.762110 3.372157 2.977567 2.192294 0.000000 16 H 4.247699 4.444107 2.552352 2.977787 1.808608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069989 1.206390 0.178267 2 6 0 -1.389774 -0.000059 -0.413902 3 6 0 -1.069923 -1.206385 0.178442 4 6 0 1.069974 -1.206375 0.178288 5 6 0 1.389749 0.000049 -0.413919 6 6 0 1.069952 1.206371 0.178441 7 1 0 -1.276180 2.123824 -0.340523 8 1 0 -1.566941 -0.000139 -1.475592 9 1 0 1.566935 0.000112 -1.475606 10 1 0 1.095955 1.280862 1.249790 11 1 0 1.276278 2.123904 -0.340117 12 1 0 -1.096171 1.281133 1.249596 13 1 0 -1.276155 -2.123921 -0.340144 14 1 0 -1.096072 -1.280865 1.249784 15 1 0 1.096222 -1.281065 1.249613 16 1 0 1.276196 -2.123796 -0.340507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349473 3.7589083 2.3802705 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.8337849880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.602802485 A.U. after 9 cycles Convg = 0.5461D-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 0.000010828 0.000014642 0.000012016 2 6 -0.000005159 -0.000012363 -0.000024766 3 6 -0.000002290 0.000002889 0.000000227 4 6 0.000000639 0.000014898 0.000000922 5 6 0.000000905 -0.000020185 -0.000001097 6 6 -0.000009122 0.000008546 -0.000000002 7 1 0.000003009 -0.000001197 0.000001982 8 1 0.000003782 -0.000000668 -0.000000772 9 1 -0.000003077 -0.000003498 -0.000001822 10 1 -0.000009111 0.000001474 0.000002160 11 1 0.000004379 -0.000000007 -0.000001010 12 1 0.000003331 0.000004557 0.000003910 13 1 0.000002975 -0.000000850 -0.000000191 14 1 0.000000388 -0.000001996 0.000004372 15 1 -0.000001944 -0.000000648 0.000000901 16 1 0.000000466 -0.000005595 0.000003169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024766 RMS 0.000007016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023336 RMS 0.000003886 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.06900 0.00297 0.00970 0.01523 0.01734 Eigenvalues --- 0.02159 0.03006 0.03104 0.03355 0.03796 Eigenvalues --- 0.04242 0.04484 0.05307 0.05934 0.06025 Eigenvalues --- 0.06149 0.06195 0.06550 0.06787 0.06861 Eigenvalues --- 0.07046 0.07880 0.12885 0.13295 0.13581 Eigenvalues --- 0.14814 0.15525 0.19548 0.35540 0.38797 Eigenvalues --- 0.39429 0.39481 0.39648 0.39926 0.40088 Eigenvalues --- 0.40182 0.40270 0.40516 0.40662 0.43747 Eigenvalues --- 0.45023 0.556601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 0.13329 -0.00193 0.00011 -0.16015 0.00079 R6 R7 R8 R9 R10 1 0.59505 0.00066 0.00018 -0.15257 -0.00072 R11 R12 R13 R14 R15 1 0.00057 0.13562 0.00229 0.00020 -0.00027 R16 A1 A2 A3 A4 1 -0.51831 -0.03079 -0.05304 -0.00935 0.02495 A5 A6 A7 A8 A9 1 -0.03632 0.00803 -0.10193 0.04596 0.06044 A10 A11 A12 A13 A14 1 -0.02853 -0.08940 0.00569 -0.06738 -0.11198 A15 A16 A17 A18 A19 1 -0.01590 0.04440 0.04415 0.00957 0.00502 A20 A21 A22 A23 A24 1 0.01396 -0.02657 -0.04002 -0.03094 -0.01737 A25 A26 A27 A28 A29 1 0.11051 -0.00266 0.07275 0.10555 0.05951 A30 D1 D2 D3 D4 1 0.00565 0.08109 0.08999 -0.11352 -0.10462 D5 D6 D7 D8 D9 1 0.07665 0.16194 -0.07046 0.05872 0.14401 D10 D11 D12 D13 D14 1 -0.08839 0.00102 0.00365 -0.01402 -0.00108 D15 D16 D17 D18 D19 1 0.00155 -0.01612 -0.01909 -0.01646 -0.03414 D20 D21 D22 D23 D24 1 -0.08615 -0.05772 0.07249 0.10091 -0.13227 D25 D26 D27 D28 D29 1 -0.10384 0.11018 -0.07681 0.09000 -0.09699 D30 D31 D32 D33 D34 1 0.02138 0.03028 0.01383 0.02075 0.02430 D35 D36 D37 D38 D39 1 0.00472 0.01164 0.01519 -0.00198 0.00494 D40 D41 D42 1 0.00849 -0.01031 -0.03048 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02509 0.13329 -0.00001 -0.06900 2 R2 0.00173 -0.00193 0.00000 0.00297 3 R3 0.00144 0.00011 0.00000 0.00970 4 R4 -0.02509 -0.16015 0.00000 0.01523 5 R5 0.00000 0.00079 0.00000 0.01734 6 R6 0.63345 0.59505 0.00000 0.02159 7 R7 -0.00173 0.00066 0.00000 0.03006 8 R8 -0.00144 0.00018 0.00000 0.03104 9 R9 -0.02509 -0.15257 0.00000 0.03355 10 R10 -0.00144 -0.00072 -0.00001 0.03796 11 R11 -0.00173 0.00057 0.00000 0.04242 12 R12 0.02509 0.13562 0.00000 0.04484 13 R13 0.00000 0.00229 0.00000 0.05307 14 R14 0.00144 0.00020 0.00000 0.05934 15 R15 0.00173 -0.00027 0.00000 0.06025 16 R16 -0.63346 -0.51831 0.00000 0.06149 17 A1 0.02746 -0.03079 0.00000 0.06195 18 A2 -0.03997 -0.05304 0.00000 0.06550 19 A3 -0.02838 -0.00935 0.00000 0.06787 20 A4 -0.00001 0.02495 0.00000 0.06861 21 A5 0.00269 -0.03632 0.00000 0.07046 22 A6 -0.00268 0.00803 0.00001 0.07880 23 A7 -0.12242 -0.10193 0.00001 0.12885 24 A8 -0.02745 0.04596 0.00001 0.13295 25 A9 0.03997 0.06044 0.00000 0.13581 26 A10 0.06090 -0.02853 0.00000 0.14814 27 A11 -0.00810 -0.08940 0.00001 0.15525 28 A12 0.02838 0.00569 0.00001 0.19548 29 A13 -0.12243 -0.06738 0.00001 0.35540 30 A14 -0.00809 -0.11198 0.00000 0.38797 31 A15 0.06090 -0.01590 0.00000 0.39429 32 A16 0.03998 0.04440 0.00000 0.39481 33 A17 -0.02746 0.04415 0.00000 0.39648 34 A18 0.02838 0.00957 -0.00001 0.39926 35 A19 0.00001 0.00502 0.00000 0.40088 36 A20 -0.00269 0.01396 0.00000 0.40182 37 A21 0.00268 -0.02657 0.00000 0.40270 38 A22 -0.03996 -0.04002 0.00000 0.40516 39 A23 0.02745 -0.03094 0.00000 0.40662 40 A24 -0.02838 -0.01737 0.00001 0.43747 41 A25 0.12242 0.11051 -0.00001 0.45023 42 A26 -0.06091 -0.00266 -0.00001 0.55660 43 A27 0.00809 0.07275 0.000001000.00000 44 A28 0.12243 0.10555 0.000001000.00000 45 A29 0.00809 0.05951 0.000001000.00000 46 A30 -0.06091 0.00565 0.000001000.00000 47 D1 0.08509 0.08109 0.000001000.00000 48 D2 0.08564 0.08999 0.000001000.00000 49 D3 -0.00768 -0.11352 0.000001000.00000 50 D4 -0.00714 -0.10462 0.000001000.00000 51 D5 0.06178 0.07665 0.000001000.00000 52 D6 0.08509 0.16194 0.000001000.00000 53 D7 -0.00768 -0.07046 0.000001000.00000 54 D8 0.06233 0.05872 0.000001000.00000 55 D9 0.08564 0.14401 0.000001000.00000 56 D10 -0.00713 -0.08839 0.000001000.00000 57 D11 -0.00001 0.00102 0.000001000.00000 58 D12 0.01891 0.00365 0.000001000.00000 59 D13 0.05351 -0.01402 0.000001000.00000 60 D14 -0.05353 -0.00108 0.000001000.00000 61 D15 -0.03460 0.00155 0.000001000.00000 62 D16 0.00000 -0.01612 0.000001000.00000 63 D17 -0.01893 -0.01909 0.000001000.00000 64 D18 0.00000 -0.01646 0.000001000.00000 65 D19 0.03460 -0.03414 0.000001000.00000 66 D20 -0.06179 -0.08615 0.000001000.00000 67 D21 -0.06233 -0.05772 0.000001000.00000 68 D22 0.00768 0.07249 0.000001000.00000 69 D23 0.00714 0.10091 0.000001000.00000 70 D24 -0.08509 -0.13227 0.000001000.00000 71 D25 -0.08564 -0.10384 0.000001000.00000 72 D26 0.00769 0.11018 0.000001000.00000 73 D27 -0.08509 -0.07681 0.000001000.00000 74 D28 0.00714 0.09000 0.000001000.00000 75 D29 -0.08564 -0.09699 0.000001000.00000 76 D30 0.06178 0.02138 0.000001000.00000 77 D31 0.06233 0.03028 0.000001000.00000 78 D32 0.00001 0.01383 0.000001000.00000 79 D33 0.01893 0.02075 0.000001000.00000 80 D34 0.05352 0.02430 0.000001000.00000 81 D35 -0.05352 0.00472 0.000001000.00000 82 D36 -0.03460 0.01164 0.000001000.00000 83 D37 0.00000 0.01519 0.000001000.00000 84 D38 -0.01892 -0.00198 0.000001000.00000 85 D39 0.00000 0.00494 0.000001000.00000 86 D40 0.03459 0.00849 0.000001000.00000 87 D41 -0.06178 -0.01031 0.000001000.00000 88 D42 -0.06233 -0.03048 0.000001000.00000 RFO step: Lambda0=8.121940551D-10 Lambda=-1.30348459D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013088 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 -0.00002 0.00000 -0.00005 -0.00005 2.61054 R2 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R3 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R4 2.61056 0.00001 0.00000 0.00000 0.00000 2.61056 R5 2.03405 0.00000 0.00000 0.00000 0.00000 2.03405 R6 4.04382 0.00000 0.00000 0.00012 0.00012 4.04394 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R9 2.61057 0.00000 0.00000 -0.00002 -0.00002 2.61056 R10 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61054 -0.00001 0.00000 0.00001 0.00001 2.61055 R13 2.03405 0.00000 0.00000 0.00000 0.00000 2.03405 R14 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04390 0.00001 0.00000 0.00006 0.00006 4.04396 A1 2.08809 0.00000 0.00000 0.00003 0.00003 2.08812 A2 2.07443 0.00000 0.00000 -0.00007 -0.00007 2.07436 A3 2.00165 0.00000 0.00000 0.00001 0.00001 2.00165 A4 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A5 2.04989 0.00000 0.00000 0.00002 0.00002 2.04991 A6 2.04990 0.00000 0.00000 0.00001 0.00001 2.04990 A7 1.80441 0.00000 0.00000 0.00000 0.00000 1.80441 A8 2.08811 0.00000 0.00000 0.00001 0.00001 2.08812 A9 2.07434 0.00000 0.00000 0.00002 0.00002 2.07436 A10 1.76400 0.00000 0.00000 0.00004 0.00004 1.76404 A11 1.59521 0.00000 0.00000 -0.00007 -0.00007 1.59514 A12 2.00168 0.00000 0.00000 -0.00002 -0.00002 2.00165 A13 1.80443 0.00000 0.00000 -0.00002 -0.00002 1.80440 A14 1.59516 0.00000 0.00000 -0.00001 -0.00001 1.59515 A15 1.76405 0.00000 0.00000 -0.00002 -0.00002 1.76403 A16 2.07440 0.00000 0.00000 0.00002 0.00002 2.07442 A17 2.08804 0.00000 0.00000 0.00004 0.00004 2.08808 A18 2.00168 0.00000 0.00000 -0.00004 -0.00004 2.00165 A19 2.12374 0.00001 0.00000 0.00007 0.00007 2.12381 A20 2.04991 0.00000 0.00000 -0.00003 -0.00003 2.04988 A21 2.04993 -0.00001 0.00000 -0.00004 -0.00004 2.04988 A22 2.07441 0.00000 0.00000 -0.00004 -0.00004 2.07436 A23 2.08810 0.00000 0.00000 -0.00001 -0.00001 2.08809 A24 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A25 1.80443 0.00000 0.00000 -0.00003 -0.00003 1.80440 A26 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 A27 1.59509 0.00000 0.00000 0.00005 0.00005 1.59514 A28 1.80438 0.00000 0.00000 0.00003 0.00003 1.80441 A29 1.59509 0.00001 0.00000 0.00012 0.00012 1.59521 A30 1.76407 0.00000 0.00000 -0.00003 -0.00003 1.76404 D1 3.07183 0.00000 0.00000 0.00016 0.00016 3.07199 D2 0.30379 0.00000 0.00000 0.00003 0.00003 0.30382 D3 -0.60106 0.00000 0.00000 0.00011 0.00011 -0.60095 D4 2.91408 0.00000 0.00000 -0.00002 -0.00002 2.91406 D5 -1.13023 0.00000 0.00000 0.00003 0.00003 -1.13020 D6 -3.07195 0.00000 0.00000 -0.00003 -0.00003 -3.07199 D7 0.60100 0.00000 0.00000 -0.00005 -0.00005 0.60095 D8 1.63781 0.00000 0.00000 0.00016 0.00016 1.63797 D9 -0.30391 0.00000 0.00000 0.00010 0.00010 -0.30381 D10 -2.91414 0.00000 0.00000 0.00008 0.00008 -2.91406 D11 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D12 2.09686 0.00000 0.00000 -0.00011 -0.00011 2.09676 D13 -2.17048 0.00000 0.00000 -0.00015 -0.00015 -2.17063 D14 2.17084 0.00000 0.00000 -0.00009 -0.00009 2.17075 D15 -2.01564 0.00000 0.00000 -0.00007 -0.00007 -2.01571 D16 0.00020 0.00000 0.00000 -0.00012 -0.00012 0.00008 D17 -2.09651 0.00000 0.00000 -0.00012 -0.00012 -2.09664 D18 0.00020 0.00000 0.00000 -0.00011 -0.00011 0.00009 D19 2.01603 0.00000 0.00000 -0.00015 -0.00015 2.01588 D20 1.13014 0.00000 0.00000 0.00000 0.00000 1.13014 D21 -1.63799 0.00000 0.00000 0.00003 0.00003 -1.63796 D22 -0.60105 0.00000 0.00000 0.00002 0.00002 -0.60103 D23 2.91400 0.00000 0.00000 0.00005 0.00005 2.91405 D24 3.07191 0.00000 0.00000 -0.00002 -0.00002 3.07189 D25 0.30378 0.00000 0.00000 0.00001 0.00001 0.30378 D26 0.60079 0.00001 0.00000 0.00030 0.00030 0.60109 D27 -3.07208 0.00000 0.00000 0.00017 0.00017 -3.07191 D28 -2.91427 0.00000 0.00000 0.00028 0.00028 -2.91399 D29 -0.30396 0.00000 0.00000 0.00015 0.00015 -0.30381 D30 1.13006 0.00000 0.00000 0.00013 0.00013 1.13020 D31 -1.63798 0.00000 0.00000 0.00001 0.00001 -1.63797 D32 0.00021 0.00000 0.00000 -0.00024 -0.00024 -0.00003 D33 -2.09649 0.00000 0.00000 -0.00023 -0.00023 -2.09672 D34 2.17090 0.00000 0.00000 -0.00024 -0.00024 2.17065 D35 -2.17048 0.00000 0.00000 -0.00027 -0.00027 -2.17075 D36 2.01602 0.00000 0.00000 -0.00027 -0.00027 2.01575 D37 0.00021 0.00000 0.00000 -0.00028 -0.00028 -0.00007 D38 2.09693 0.00000 0.00000 -0.00030 -0.00030 2.09663 D39 0.00023 0.00000 0.00000 -0.00029 -0.00029 -0.00006 D40 -2.01557 0.00000 0.00000 -0.00030 -0.00030 -2.01587 D41 -1.13030 0.00000 0.00000 0.00015 0.00015 -1.13015 D42 1.63783 0.00000 0.00000 0.00013 0.00013 1.63796 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000470 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-6.111363D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3162 1.509 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 1.0746 1.0847 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.509 1.3162 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1399 1.5531 5.9367 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 1.0847 1.0746 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 1.509 1.3162 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 1.0847 1.0746 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3162 1.509 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 1.0746 1.0847 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0734 1.0855 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1399 5.9367 1.5531 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6387 121.8611 109.983 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8558 121.8248 109.9825 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6858 116.314 107.7197 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6823 124.8203 124.8203 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4499 119.6737 115.4982 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4505 115.4982 119.6737 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3852 111.3417 29.3556 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6399 109.983 121.8611 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.851 109.9825 121.8248 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0697 108.3378 145.9448 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3989 109.3893 95.2543 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6875 107.7197 116.314 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3861 111.3417 29.3556 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3959 109.3893 95.2543 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0728 108.3378 145.9448 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8541 109.9825 121.8248 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.636 109.983 121.8611 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.688 107.7197 116.314 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6811 124.8203 124.8203 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.451 115.4982 119.6737 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4521 119.6737 115.4982 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8547 121.8248 109.9825 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6392 121.8611 109.983 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6869 116.314 107.7197 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.386 29.3556 111.3417 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.072 145.9448 108.3378 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3919 95.2543 109.3893 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3835 29.3556 111.3417 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3917 95.2543 109.3893 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0739 145.9448 108.3378 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.003 179.0797 -125.216 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4058 0.1462 55.8106 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4382 -1.0755 -6.7373 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9646 179.991 174.2893 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7575 -114.6846 -26.8479 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.01 125.216 -179.0797 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4348 6.7373 1.0755 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8396 64.2888 152.0856 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4129 -55.8106 -0.1462 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9682 -174.2893 -179.991 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0088 180.0 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1415 -58.2331 -23.5512 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3595 58.9333 135.0397 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3798 -58.9333 -135.0397 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4875 62.8336 21.409 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0115 180.0 180.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1214 58.2331 23.5512 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0113 180.0 180.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5103 -62.8336 -21.409 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7524 114.6846 26.8479 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8497 -64.2888 -152.0856 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4378 -6.7373 -1.0755 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9601 174.2893 179.991 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0074 -125.216 179.0797 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4053 55.8106 0.1462 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4226 1.0755 6.7373 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0173 -179.0797 125.216 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9755 -179.991 -174.2893 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4155 -0.1462 -55.8106 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7478 26.8479 114.6846 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8494 -152.0856 -64.2888 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0118 180.0 180.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1199 23.5512 58.2331 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3832 -135.0397 -58.9333 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3592 135.0397 58.9333 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5092 -21.409 -62.8336 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0122 180.0 180.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1451 -23.5512 -58.2331 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0134 180.0 180.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4836 21.409 62.8336 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7612 -26.8479 -114.6846 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8407 152.0856 64.2888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137347 3.531057 -1.229799 2 6 0 2.419124 4.123069 -0.013833 3 6 0 2.301286 3.429859 1.175273 4 6 0 0.205955 3.013888 1.300643 5 6 0 -0.302482 3.582586 0.148907 6 6 0 0.042039 3.114755 -1.104414 7 1 0 2.177605 4.117987 -2.128262 8 1 0 2.389412 5.197991 0.033420 9 1 0 -0.679172 4.588604 0.216779 10 1 0 0.216556 2.062877 -1.235221 11 1 0 -0.321587 3.621242 -1.978820 12 1 0 2.362941 2.489358 -1.363913 13 1 0 2.466325 3.939771 2.105910 14 1 0 2.536991 2.381892 1.189906 15 1 0 0.390367 1.955741 1.318558 16 1 0 -0.032912 3.443804 2.255343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381466 0.000000 3 C 2.412775 1.381448 0.000000 4 C 3.225039 2.802900 2.139898 0.000000 5 C 2.802901 2.779523 2.802920 1.381457 0.000000 6 C 2.139941 2.802962 3.224974 2.412746 1.381440 7 H 1.073938 2.128184 3.376708 4.106559 3.409250 8 H 2.106639 1.076371 2.106629 3.338210 3.141522 9 H 3.338229 3.141551 3.338343 2.106643 1.076371 10 H 2.417648 3.253841 3.467739 2.708346 2.120077 11 H 2.572066 3.409471 4.106627 3.376693 2.128164 12 H 1.074252 2.120114 2.708469 3.468080 3.253960 13 H 3.376718 2.128177 1.073934 2.571962 3.409360 14 H 2.708370 2.120042 1.074246 2.417728 3.253914 15 H 3.468095 3.253987 2.417678 1.074246 2.120082 16 H 4.106562 3.409258 2.572009 1.073935 2.128144 6 7 8 9 10 6 C 0.000000 7 H 2.572038 0.000000 8 H 3.338367 2.425725 0.000000 9 H 2.106639 3.725838 3.133876 0.000000 10 H 1.074250 2.977702 4.019912 3.047939 0.000000 11 H 1.073936 2.552459 3.726226 2.425760 1.808601 12 H 2.417653 1.808593 3.047939 4.019934 2.192126 13 H 4.106579 4.247744 2.425747 3.726117 4.443799 14 H 3.467820 3.762103 3.047893 4.019982 3.371562 15 H 2.708401 4.444107 4.019944 3.047918 2.561927 16 H 3.376663 4.955492 3.725824 2.425688 3.762077 11 12 13 14 15 11 H 0.000000 12 H 2.977576 0.000000 13 H 4.955697 3.762188 0.000000 14 H 4.443904 2.561998 1.808603 0.000000 15 H 3.762110 3.372157 2.977567 2.192294 0.000000 16 H 4.247699 4.444107 2.552352 2.977787 1.808608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069989 1.206390 0.178267 2 6 0 -1.389774 -0.000059 -0.413902 3 6 0 -1.069923 -1.206385 0.178442 4 6 0 1.069974 -1.206375 0.178288 5 6 0 1.389749 0.000049 -0.413919 6 6 0 1.069952 1.206371 0.178441 7 1 0 -1.276180 2.123824 -0.340523 8 1 0 -1.566941 -0.000139 -1.475592 9 1 0 1.566935 0.000112 -1.475606 10 1 0 1.095955 1.280862 1.249790 11 1 0 1.276278 2.123904 -0.340117 12 1 0 -1.096171 1.281133 1.249596 13 1 0 -1.276155 -2.123921 -0.340144 14 1 0 -1.096072 -1.280865 1.249784 15 1 0 1.096222 -1.281065 1.249613 16 1 0 1.276196 -2.123796 -0.340507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349473 3.7589083 2.3802705 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03909 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47662 -0.31349 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26438 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35699 0.37638 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48104 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84104 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96902 0.98631 1.00487 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12985 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25783 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37359 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61231 1.78591 Alpha virt. eigenvalues -- 1.84858 1.86660 1.97391 2.11069 2.63471 Alpha virt. eigenvalues -- 2.69576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342153 0.439249 -0.105809 -0.020013 -0.033000 0.081154 2 C 0.439249 5.281991 0.439210 -0.033003 -0.086049 -0.032996 3 C -0.105809 0.439210 5.342155 0.081185 -0.033000 -0.020011 4 C -0.020013 -0.033003 0.081185 5.342168 0.439213 -0.105815 5 C -0.033000 -0.086049 -0.033000 0.439213 5.281997 0.439238 6 C 0.081154 -0.032996 -0.020011 -0.105815 0.439238 5.342149 7 H 0.392456 -0.044226 0.003247 0.000120 0.000417 -0.009493 8 H -0.043470 0.407758 -0.043473 0.000474 -0.000293 0.000475 9 H 0.000474 -0.000293 0.000475 -0.043468 0.407759 -0.043468 10 H -0.016288 -0.000075 0.000333 0.000909 -0.054302 0.395190 11 H -0.009493 0.000417 0.000120 0.003247 -0.044227 0.392459 12 H 0.395185 -0.054296 0.000909 0.000332 -0.000075 -0.016286 13 H 0.003247 -0.044225 0.392458 -0.009498 0.000417 0.000120 14 H 0.000909 -0.054307 0.395188 -0.016285 -0.000075 0.000333 15 H 0.000332 -0.000075 -0.016285 0.395189 -0.054299 0.000909 16 H 0.000120 0.000417 -0.009495 0.392459 -0.044232 0.003247 7 8 9 10 11 12 1 C 0.392456 -0.043470 0.000474 -0.016288 -0.009493 0.395185 2 C -0.044226 0.407758 -0.000293 -0.000075 0.000417 -0.054296 3 C 0.003247 -0.043473 0.000475 0.000333 0.000120 0.000909 4 C 0.000120 0.000474 -0.043468 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407759 -0.054302 -0.044227 -0.000075 6 C -0.009493 0.000475 -0.043468 0.395190 0.392459 -0.016286 7 H 0.468338 -0.002370 -0.000007 0.000227 -0.000081 -0.023485 8 H -0.002370 0.469755 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469742 0.002374 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477429 -0.023483 -0.001576 11 H -0.000081 -0.000007 -0.002369 -0.023483 0.468334 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001576 0.000226 0.477429 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044225 -0.054307 -0.000075 0.000417 3 C 0.392458 0.395188 -0.016285 -0.009495 4 C -0.009498 -0.016285 0.395189 0.392459 5 C 0.000417 -0.000075 -0.054299 -0.044232 6 C 0.000120 0.000333 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468331 -0.023482 0.000226 -0.000081 14 H -0.023482 0.477433 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477417 -0.023482 16 H -0.000081 0.000226 -0.023482 0.468341 Mulliken atomic charges: 1 1 C -0.427207 2 C -0.219497 3 C -0.427208 4 C -0.427216 5 C -0.219489 6 C -0.427204 7 H 0.214949 8 H 0.208750 9 H 0.208756 10 H 0.217626 11 H 0.214951 12 H 0.217627 13 H 0.214955 14 H 0.217626 15 H 0.217633 16 H 0.214947 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005369 2 C -0.010747 3 C 0.005373 4 C 0.005365 5 C -0.010733 6 C 0.005372 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): = 587.7834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8240 YY= -35.7151 ZZ= -36.1429 XY= 0.0002 XZ= -0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9300 YY= 3.1789 ZZ= 2.7511 XY= 0.0002 XZ= -0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 0.0005 ZZZ= 1.4128 XYY= 0.0002 XXY= -0.0002 XXZ= -2.2473 XZZ= 0.0002 YZZ= 0.0000 YYZ= -1.4208 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1636 YYYY= -307.7736 ZZZZ= -89.1412 XXXY= 0.0013 XXXZ= -0.0010 YYYX= 0.0030 YYYZ= 0.0009 ZZZX= -0.0004 ZZZY= 0.0004 XXYY= -116.4701 XXZZ= -75.9961 YYZZ= -68.2309 XXYZ= -0.0006 YYXZ= -0.0002 ZZXY= -0.0014 N-N= 2.288337849880D+02 E-N=-9.960131587618D+02 KE= 2.312135982378D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|28-Nov-2015|0||# OPT=(CALCFC,Q ST3,NOEIGEN) FREQ HF/3-21G GEOM=CONNECTIVITY||Title Card Required||0,1 |C,0.9998224826,0.0838714839,-1.2748935833|C,1.2815988813,0.6758830917 ,-0.0589279716|C,1.1637614631,-0.0173270999,1.1301777229|C,-0.93156967 18,-0.4332982888,1.2555484435|C,-1.4400071236,0.1354002532,0.103812402 9|C,-1.0954857123,-0.3324309405,-1.149508885|H,1.0400799995,0.67080062 24,-2.1733568739|H,1.2518866724,1.750805369,-0.0116748151|H,-1.8166966 227,1.1414185533,0.1716841445|H,-0.9209684973,-1.3843085618,-1.2803156 528|H,-1.4591114069,0.1740562762,-2.0239146858|H,1.2254162987,-0.95782 77736,-1.4090076878|H,1.3288001019,0.4925855514,2.060815177|H,1.399466 2928,-1.0652937304,1.1448111792|H,-0.7471576561,-1.4914453539,1.273462 6924|H,-1.1704370972,-0.0033819504,2.2102477457||Version=IA32W-G03RevC .01|State=1-A|HF=-231.6028025|RMSD=5.461e-009|RMSF=7.016e-006|Dipole=0 .0118749,-0.061075,-0.0033807|PG=C01 [X(C6H10)]||@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 4 minutes 30.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Nov 28 17:45:43 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=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=11,27=262144000/1; 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=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\vmware-host\Shared Folders\Google Drive\Year 3\Labs\Computational\Computational Lab\Optimising Chair and Boat TS\Boat\boat_anti2_QST3.chk Charge = 0 Multiplicity = 1 C,0,0.9998224826,0.0838714839,-1.2748935833 C,0,1.2815988813,0.6758830917,-0.0589279716 C,0,1.1637614631,-0.0173270999,1.1301777229 C,0,-0.9315696718,-0.4332982888,1.2555484435 C,0,-1.4400071236,0.1354002532,0.1038124029 C,0,-1.0954857123,-0.3324309405,-1.149508885 H,0,1.0400799995,0.6708006224,-2.1733568739 H,0,1.2518866724,1.750805369,-0.0116748151 H,0,-1.8166966227,1.1414185533,0.1716841445 H,0,-0.9209684973,-1.3843085618,-1.2803156528 H,0,-1.4591114069,0.1740562762,-2.0239146858 H,0,1.2254162987,-0.9578277736,-1.4090076878 H,0,1.3288001019,0.4925855514,2.060815177 H,0,1.3994662928,-1.0652937304,1.1448111792 H,0,-0.7471576561,-1.4914453539,1.2734626924 H,0,-1.1704370972,-0.0033819504,2.2102477457 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 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) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6387 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8558 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6858 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6823 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4499 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4505 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3852 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6399 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.851 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.0697 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3989 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6875 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3861 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3959 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.0728 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8541 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.636 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.688 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6811 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.451 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4521 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8547 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6392 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6869 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.386 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.072 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3919 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3835 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3917 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.0739 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.003 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4058 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4382 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.9646 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7575 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.01 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4348 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8396 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4129 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.9682 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0088 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1415 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3595 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3798 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4875 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0115 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1214 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0113 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.5103 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7524 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8497 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4378 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.9601 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0074 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4053 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4226 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0173 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.9755 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4155 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7478 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8494 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0118 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1199 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3832 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3592 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.5092 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0122 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1451 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0134 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4836 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7612 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8407 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 0.999822 0.083871 -1.274894 2 6 0 1.281599 0.675883 -0.058928 3 6 0 1.163761 -0.017327 1.130178 4 6 0 -0.931570 -0.433298 1.255548 5 6 0 -1.440007 0.135400 0.103812 6 6 0 -1.095486 -0.332431 -1.149509 7 1 0 1.040080 0.670801 -2.173357 8 1 0 1.251887 1.750805 -0.011675 9 1 0 -1.816697 1.141419 0.171684 10 1 0 -0.920968 -1.384309 -1.280316 11 1 0 -1.459111 0.174056 -2.023915 12 1 0 1.225416 -0.957828 -1.409008 13 1 0 1.328800 0.492586 2.060815 14 1 0 1.399466 -1.065294 1.144811 15 1 0 -0.747158 -1.491445 1.273463 16 1 0 -1.170437 -0.003382 2.210248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381466 0.000000 3 C 2.412775 1.381448 0.000000 4 C 3.225039 2.802900 2.139898 0.000000 5 C 2.802901 2.779523 2.802920 1.381457 0.000000 6 C 2.139941 2.802962 3.224974 2.412746 1.381440 7 H 1.073938 2.128184 3.376708 4.106559 3.409250 8 H 2.106639 1.076371 2.106629 3.338210 3.141522 9 H 3.338229 3.141551 3.338343 2.106643 1.076371 10 H 2.417648 3.253841 3.467739 2.708346 2.120077 11 H 2.572066 3.409471 4.106627 3.376693 2.128164 12 H 1.074252 2.120114 2.708469 3.468080 3.253960 13 H 3.376718 2.128177 1.073934 2.571962 3.409360 14 H 2.708370 2.120042 1.074246 2.417728 3.253914 15 H 3.468095 3.253987 2.417678 1.074246 2.120082 16 H 4.106562 3.409258 2.572009 1.073935 2.128144 6 7 8 9 10 6 C 0.000000 7 H 2.572038 0.000000 8 H 3.338367 2.425725 0.000000 9 H 2.106639 3.725838 3.133876 0.000000 10 H 1.074250 2.977702 4.019912 3.047939 0.000000 11 H 1.073936 2.552459 3.726226 2.425760 1.808601 12 H 2.417653 1.808593 3.047939 4.019934 2.192126 13 H 4.106579 4.247744 2.425747 3.726117 4.443799 14 H 3.467820 3.762103 3.047893 4.019982 3.371562 15 H 2.708401 4.444107 4.019944 3.047918 2.561927 16 H 3.376663 4.955492 3.725824 2.425688 3.762077 11 12 13 14 15 11 H 0.000000 12 H 2.977576 0.000000 13 H 4.955697 3.762188 0.000000 14 H 4.443904 2.561998 1.808603 0.000000 15 H 3.762110 3.372157 2.977567 2.192294 0.000000 16 H 4.247699 4.444107 2.552352 2.977787 1.808608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069989 1.206390 0.178267 2 6 0 -1.389774 -0.000059 -0.413902 3 6 0 -1.069923 -1.206385 0.178442 4 6 0 1.069974 -1.206375 0.178288 5 6 0 1.389749 0.000049 -0.413919 6 6 0 1.069952 1.206371 0.178441 7 1 0 -1.276180 2.123824 -0.340523 8 1 0 -1.566941 -0.000139 -1.475592 9 1 0 1.566935 0.000112 -1.475606 10 1 0 1.095955 1.280862 1.249790 11 1 0 1.276278 2.123904 -0.340117 12 1 0 -1.096171 1.281133 1.249596 13 1 0 -1.276155 -2.123921 -0.340144 14 1 0 -1.096072 -1.280865 1.249784 15 1 0 1.096222 -1.281065 1.249613 16 1 0 1.276196 -2.123796 -0.340507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349473 3.7589083 2.3802705 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 228.8337849880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\vmware-host\Shared Folders\Google Drive\Year 3\Labs\Computational\Computationa l Lab\Optimising Chair and Boat TS\Boat\boat_anti2_QST3.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 4495564. SCF Done: E(RHF) = -231.602802485 A.U. after 1 cycles Convg = 0.1209D-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= 4252182. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 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= 4252374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03909 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47662 -0.31349 -0.29213 Alpha virt. eigenvalues -- 0.14562 0.17069 0.26438 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31836 0.34070 0.35699 0.37638 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43029 0.48104 0.53552 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84104 0.87177 0.96816 Alpha virt. eigenvalues -- 0.96902 0.98631 1.00487 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09474 1.12985 1.16180 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25783 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36835 1.37296 1.37359 1.40831 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46678 1.47396 1.61231 1.78591 Alpha virt. eigenvalues -- 1.84858 1.86660 1.97391 2.11069 2.63471 Alpha virt. eigenvalues -- 2.69576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342153 0.439249 -0.105809 -0.020013 -0.033000 0.081154 2 C 0.439249 5.281991 0.439210 -0.033003 -0.086049 -0.032996 3 C -0.105809 0.439210 5.342155 0.081185 -0.033000 -0.020011 4 C -0.020013 -0.033003 0.081185 5.342168 0.439213 -0.105815 5 C -0.033000 -0.086049 -0.033000 0.439213 5.281997 0.439238 6 C 0.081154 -0.032996 -0.020011 -0.105815 0.439238 5.342149 7 H 0.392456 -0.044226 0.003247 0.000120 0.000417 -0.009493 8 H -0.043470 0.407758 -0.043473 0.000474 -0.000293 0.000475 9 H 0.000474 -0.000293 0.000475 -0.043468 0.407759 -0.043468 10 H -0.016288 -0.000075 0.000333 0.000909 -0.054302 0.395190 11 H -0.009493 0.000417 0.000120 0.003247 -0.044227 0.392459 12 H 0.395185 -0.054296 0.000909 0.000332 -0.000075 -0.016286 13 H 0.003247 -0.044225 0.392458 -0.009498 0.000417 0.000120 14 H 0.000909 -0.054307 0.395188 -0.016285 -0.000075 0.000333 15 H 0.000332 -0.000075 -0.016285 0.395189 -0.054299 0.000909 16 H 0.000120 0.000417 -0.009495 0.392459 -0.044232 0.003247 7 8 9 10 11 12 1 C 0.392456 -0.043470 0.000474 -0.016288 -0.009493 0.395185 2 C -0.044226 0.407758 -0.000293 -0.000075 0.000417 -0.054296 3 C 0.003247 -0.043473 0.000475 0.000333 0.000120 0.000909 4 C 0.000120 0.000474 -0.043468 0.000909 0.003247 0.000332 5 C 0.000417 -0.000293 0.407759 -0.054302 -0.044227 -0.000075 6 C -0.009493 0.000475 -0.043468 0.395190 0.392459 -0.016286 7 H 0.468338 -0.002370 -0.000007 0.000227 -0.000081 -0.023485 8 H -0.002370 0.469755 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469742 0.002374 -0.002369 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477429 -0.023483 -0.001576 11 H -0.000081 -0.000007 -0.002369 -0.023483 0.468334 0.000226 12 H -0.023485 0.002374 -0.000006 -0.001576 0.000226 0.477429 13 H -0.000059 -0.002369 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000909 0.000332 0.000120 2 C -0.044225 -0.054307 -0.000075 0.000417 3 C 0.392458 0.395188 -0.016285 -0.009495 4 C -0.009498 -0.016285 0.395189 0.392459 5 C 0.000417 -0.000075 -0.054299 -0.044232 6 C 0.000120 0.000333 0.000909 0.003247 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468331 -0.023482 0.000226 -0.000081 14 H -0.023482 0.477433 -0.001575 0.000226 15 H 0.000226 -0.001575 0.477417 -0.023482 16 H -0.000081 0.000226 -0.023482 0.468341 Mulliken atomic charges: 1 1 C -0.427207 2 C -0.219497 3 C -0.427208 4 C -0.427216 5 C -0.219489 6 C -0.427204 7 H 0.214949 8 H 0.208750 9 H 0.208756 10 H 0.217626 11 H 0.214951 12 H 0.217627 13 H 0.214955 14 H 0.217626 15 H 0.217633 16 H 0.214947 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005369 2 C -0.010747 3 C 0.005373 4 C 0.005365 5 C -0.010733 6 C 0.005372 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 0.064373 2 C -0.168928 3 C 0.064428 4 C 0.064362 5 C -0.168914 6 C 0.064398 7 H 0.004928 8 H 0.022896 9 H 0.022901 10 H 0.003691 11 H 0.004939 12 H 0.003694 13 H 0.004933 14 H 0.003680 15 H 0.003693 16 H 0.004925 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072995 2 C -0.146032 3 C 0.073041 4 C 0.072980 5 C -0.146012 6 C 0.073028 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): = 587.7834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8240 YY= -35.7151 ZZ= -36.1429 XY= 0.0002 XZ= -0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9300 YY= 3.1789 ZZ= 2.7511 XY= 0.0002 XZ= -0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 0.0005 ZZZ= 1.4128 XYY= 0.0002 XXY= -0.0002 XXZ= -2.2473 XZZ= 0.0002 YZZ= 0.0000 YYZ= -1.4208 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1636 YYYY= -307.7736 ZZZZ= -89.1412 XXXY= 0.0013 XXXZ= -0.0010 YYYX= 0.0030 YYYZ= 0.0009 ZZZX= -0.0004 ZZZY= 0.0004 XXYY= -116.4701 XXZZ= -75.9961 YYZZ= -68.2309 XXYZ= -0.0006 YYXZ= -0.0002 ZZXY= -0.0014 N-N= 2.288337849880D+02 E-N=-9.960131586980D+02 KE= 2.312135982149D+02 Exact polarizability: 63.744 -0.001 74.236 0.000 0.001 50.335 Approx polarizability: 59.557 -0.001 74.156 0.000 0.001 47.597 Full mass-weighted force constant matrix: Low frequencies --- -840.0074 -1.9218 -0.0004 -0.0003 0.0005 0.8451 Low frequencies --- 2.4950 155.2890 382.0373 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2478353 1.1572986 0.3270465 Diagonal vibrational hyperpolarizability: -0.0047755 -0.0052867 -0.5192514 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 A A A Frequencies -- -840.0074 155.2889 382.0373 Red. masses -- 8.4537 2.2249 5.3916 Frc consts -- 3.5145 0.0316 0.4636 IR Inten -- 1.6212 0.0000 0.0610 Raman Activ -- 27.0111 0.1939 42.0653 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 9 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 10 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 14 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 395.2382 441.8850 459.2913 Red. masses -- 4.5464 2.1412 2.1544 Frc consts -- 0.4184 0.2463 0.2678 IR Inten -- 0.0000 12.2259 0.0033 Raman Activ -- 21.0805 18.1743 1.7855 Depolar (P) -- 0.7500 0.7500 0.1179 Depolar (U) -- 0.8571 0.8571 0.2110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 8 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 9 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 10 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 11 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 12 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.21 0.06 13 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 14 1 0.22 0.16 -0.04 -0.24 0.06 0.09 -0.18 0.21 0.06 15 1 0.22 -0.16 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 16 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 7 8 9 A A A Frequencies -- 459.7921 494.2329 858.5021 Red. masses -- 1.7179 1.8144 1.4369 Frc consts -- 0.2140 0.2611 0.6240 IR Inten -- 2.7625 0.0412 0.1259 Raman Activ -- 0.6466 8.2025 5.1427 Depolar (P) -- 0.7499 0.1991 0.7300 Depolar (U) -- 0.8571 0.3320 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 -0.05 0.09 -0.02 0.00 0.03 -0.01 2 6 0.03 0.00 0.12 0.10 0.00 0.08 0.13 0.00 0.00 3 6 -0.02 -0.09 -0.03 -0.05 -0.08 -0.02 0.00 -0.03 -0.01 4 6 -0.01 0.09 0.03 0.05 -0.09 -0.02 0.00 -0.03 -0.01 5 6 0.03 0.00 -0.12 -0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.01 -0.09 0.03 0.05 0.09 -0.02 0.00 0.03 -0.01 7 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 -0.38 0.03 0.13 8 1 0.13 0.00 0.10 0.31 0.00 0.04 -0.23 0.00 0.07 9 1 0.13 0.00 -0.10 -0.31 0.00 0.04 0.23 0.00 0.07 10 1 -0.09 -0.36 0.05 0.12 0.32 -0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 0.28 -0.01 -0.03 -0.25 0.38 0.03 0.13 12 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 0.21 -0.08 0.00 13 1 0.03 0.04 -0.28 0.01 0.03 -0.25 -0.38 -0.03 0.13 14 1 -0.09 -0.36 -0.05 -0.12 -0.32 -0.04 0.21 0.08 0.00 15 1 -0.09 0.36 0.05 0.12 -0.32 -0.04 -0.21 0.08 0.00 16 1 0.03 -0.04 0.28 -0.01 0.03 -0.25 0.38 -0.03 0.13 10 11 12 A A A Frequencies -- 865.4652 872.0867 886.0940 Red. masses -- 1.2603 1.4578 1.0881 Frc consts -- 0.5562 0.6532 0.5034 IR Inten -- 15.9031 71.8525 7.3988 Raman Activ -- 1.1344 6.2462 0.6258 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 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 10 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 11 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 12 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 13 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 14 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.02 15 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.01 16 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 13 14 15 A A A Frequencies -- 981.2740 1085.2578 1105.8283 Red. masses -- 1.2295 1.0423 1.8282 Frc consts -- 0.6975 0.7233 1.3172 IR Inten -- 0.0000 0.0000 2.6507 Raman Activ -- 0.7792 3.8306 7.1502 Depolar (P) -- 0.7500 0.7500 0.0476 Depolar (U) -- 0.8571 0.8571 0.0910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 0.01 -0.01 0.02 -0.04 -0.11 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 0.02 3 6 0.00 0.03 0.07 -0.01 -0.01 -0.02 -0.04 0.11 0.01 4 6 0.00 -0.03 -0.07 -0.01 0.01 0.02 0.04 0.11 0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 0.02 6 6 0.00 -0.03 0.07 0.01 0.01 -0.02 0.04 -0.11 0.01 7 1 -0.27 0.11 0.19 -0.25 -0.15 -0.14 0.18 -0.20 -0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 0.11 10 1 0.27 0.20 0.04 0.24 -0.26 -0.01 -0.09 0.07 -0.01 11 1 -0.27 -0.11 -0.19 -0.25 0.15 0.14 -0.18 -0.20 -0.23 12 1 0.27 -0.20 -0.04 0.24 0.26 0.01 0.09 0.07 -0.01 13 1 0.27 0.11 -0.19 0.25 -0.15 0.14 0.18 0.20 -0.23 14 1 -0.27 -0.20 0.04 -0.24 0.26 -0.01 0.09 -0.07 -0.01 15 1 -0.27 0.20 -0.04 -0.24 -0.26 0.01 -0.09 -0.07 -0.01 16 1 0.27 -0.11 0.19 0.25 0.15 -0.14 -0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3213 1131.1388 1160.7222 Red. masses -- 1.0766 1.9132 1.2595 Frc consts -- 0.7947 1.4423 0.9997 IR Inten -- 0.2042 26.4632 0.1533 Raman Activ -- 0.0001 0.1135 19.2965 Depolar (P) -- 0.7499 0.7500 0.3202 Depolar (U) -- 0.8571 0.8571 0.4850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.19 0.17 0.15 0.05 0.32 0.27 0.36 0.20 0.10 8 1 0.00 -0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 11 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 12 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 13 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 14 1 0.25 -0.25 0.01 0.17 0.08 0.01 0.24 0.03 0.01 15 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 16 1 0.19 0.17 -0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 19 20 21 A A A Frequencies -- 1162.5877 1188.2345 1198.1940 Red. masses -- 1.2211 1.2188 1.2364 Frc consts -- 0.9724 1.0139 1.0458 IR Inten -- 31.5113 0.0000 0.0000 Raman Activ -- 2.9778 5.4155 6.9387 Depolar (P) -- 0.7500 0.1496 0.7500 Depolar (U) -- 0.8571 0.2603 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 0.03 0.02 -0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 -0.06 0.00 -0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 0.03 0.02 0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 8 1 0.46 0.00 -0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 9 1 0.46 0.00 0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 10 1 0.09 0.02 0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 -0.02 0.03 -0.06 -0.02 0.33 -0.05 0.04 12 1 0.09 -0.02 -0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 13 1 -0.35 0.07 0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 14 1 0.09 0.02 -0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 -0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 22 23 24 A A A Frequencies -- 1218.5107 1396.5439 1403.1087 Red. masses -- 1.2707 1.4488 2.0928 Frc consts -- 1.1116 1.6648 2.4275 IR Inten -- 20.3743 3.5394 2.1051 Raman Activ -- 3.2414 7.0431 2.6152 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 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 8 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 9 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 10 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.06 -0.41 -0.07 11 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 12 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 13 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 14 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 15 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 0.06 0.41 -0.07 16 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6676 1423.5845 1583.0166 Red. masses -- 1.8756 1.3468 1.3352 Frc consts -- 2.2210 1.6082 1.9714 IR Inten -- 0.1060 0.0000 10.4144 Raman Activ -- 9.9360 8.8592 0.0174 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 8 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.20 -0.39 -0.06 -0.03 0.19 0.05 -0.01 -0.15 0.03 11 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 12 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 13 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 14 1 -0.20 0.39 -0.06 0.03 -0.20 0.05 -0.01 -0.15 -0.03 15 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 16 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7596 1671.4446 1687.0790 Red. masses -- 1.1983 1.2691 1.5052 Frc consts -- 1.8068 2.0889 2.5242 IR Inten -- 0.0000 0.5774 0.0948 Raman Activ -- 9.3311 3.5412 23.3713 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 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.08 -0.03 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.08 -0.03 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.07 0.02 7 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.06 -0.25 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.09 -0.31 0.05 11 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.06 -0.25 12 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.09 -0.31 0.05 13 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.09 0.30 14 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.10 -0.36 -0.06 15 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.10 -0.36 -0.06 16 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.09 0.29 31 32 33 A A A Frequencies -- 1687.1627 1747.5585 3302.0086 Red. masses -- 1.2411 2.8545 1.0709 Frc consts -- 2.0815 5.1361 6.8792 IR Inten -- 8.4277 0.0000 0.3713 Raman Activ -- 10.5912 22.2132 20.5806 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 0.00 -0.06 -0.04 0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 0.01 0.03 0.00 -0.22 0.00 0.01 0.00 0.04 3 6 -0.01 0.05 -0.04 -0.02 0.12 -0.03 0.00 -0.02 0.01 4 6 0.01 0.05 -0.04 -0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 -0.02 0.01 0.03 0.00 0.22 0.00 0.01 0.00 -0.04 6 6 0.00 -0.06 -0.04 0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 0.01 0.16 0.35 0.01 0.00 -0.20 0.05 -0.22 0.13 8 1 0.00 -0.02 0.04 0.00 0.38 0.00 -0.09 0.00 -0.53 9 1 0.00 -0.02 0.04 0.00 -0.38 0.00 -0.09 0.00 0.53 10 1 0.07 0.34 -0.06 0.01 0.30 -0.08 0.00 0.01 0.19 11 1 -0.01 0.16 0.35 0.01 0.00 0.20 0.05 0.22 -0.13 12 1 -0.07 0.34 -0.06 0.01 -0.30 0.08 0.00 -0.01 -0.19 13 1 0.02 -0.15 0.31 -0.01 0.00 0.20 0.05 0.21 0.13 14 1 -0.06 -0.30 -0.06 -0.01 -0.30 -0.08 0.00 0.01 -0.18 15 1 0.06 -0.30 -0.06 -0.01 0.30 0.08 0.00 -0.01 0.18 16 1 -0.02 -0.15 0.31 -0.01 0.00 -0.20 0.05 -0.21 -0.13 34 35 36 A A A Frequencies -- 3302.8273 3307.3136 3308.9472 Red. masses -- 1.0590 1.0816 1.0755 Frc consts -- 6.8061 6.9703 6.9379 IR Inten -- 0.0004 27.4511 31.1100 Raman Activ -- 26.9755 77.5679 2.2037 Depolar (P) -- 0.7500 0.7017 0.7500 Depolar (U) -- 0.8571 0.8247 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 8 1 0.00 0.00 0.01 0.11 0.00 0.64 0.07 0.00 0.41 9 1 0.00 0.00 -0.01 -0.11 0.00 0.64 0.07 0.00 -0.41 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 0.05 0.26 -0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 0.35 16 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4640 3324.6007 3379.7621 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8454 6.9317 7.5044 IR Inten -- 30.9339 1.1058 0.0000 Raman Activ -- 0.2718 361.9326 23.5038 Depolar (P) -- 0.7445 0.0785 0.7500 Depolar (U) -- 0.8535 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 4 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.01 0.03 0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 7 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 8 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.30 11 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 12 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.31 13 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 14 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 15 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 16 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8635 3396.8045 3403.6304 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5729 7.6028 IR Inten -- 1.5803 12.5592 40.1021 Raman Activ -- 36.0637 92.0677 97.7689 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 8 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 9 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.06 -0.30 -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 -- 397.96300 480.12377 758.20844 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18040 0.11423 Rotational constants (GHZ): 4.53495 3.75891 2.38027 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.0 (Joules/Mol) 95.30259 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.43 549.67 568.66 635.77 660.82 (Kelvin) 661.54 711.09 1235.19 1245.21 1254.74 1274.89 1411.83 1561.44 1591.04 1610.45 1627.45 1670.02 1672.70 1709.60 1723.93 1753.16 2009.31 2018.76 2039.70 2048.22 2277.61 2301.69 2404.83 2427.33 2427.45 2514.34 4750.85 4752.03 4758.48 4760.83 4773.09 4783.35 4862.72 4868.62 4887.24 4897.06 Zero-point correction= 0.151874 (Hartree/Particle) Thermal correction to Energy= 0.157503 Thermal correction to Enthalpy= 0.158447 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.560 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.598 8.940 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257415D-56 -56.589366 -130.301830 Total V=0 0.185283D+14 13.267836 30.550322 Vib (Bot) 0.646396D-69 -69.189502 -159.314715 Vib (Bot) 1 0.130373D+01 0.115187 0.265227 Vib (Bot) 2 0.472592D+00 -0.325514 -0.749524 Vib (Bot) 3 0.452526D+00 -0.344357 -0.792911 Vib (Bot) 4 0.390625D+00 -0.408240 -0.940006 Vib (Bot) 5 0.370544D+00 -0.431160 -0.992783 Vib (Bot) 6 0.369987D+00 -0.431813 -0.994286 Vib (Bot) 7 0.334240D+00 -0.475941 -1.095896 Vib (V=0) 0.465265D+01 0.667700 1.537437 Vib (V=0) 1 0.189632D+01 0.277911 0.639914 Vib (V=0) 2 0.118800D+01 0.074816 0.172271 Vib (V=0) 3 0.117437D+01 0.069806 0.160735 Vib (V=0) 4 0.113450D+01 0.054804 0.126191 Vib (V=0) 5 0.112234D+01 0.050123 0.115413 Vib (V=0) 6 0.112201D+01 0.049995 0.115118 Vib (V=0) 7 0.110143D+01 0.041956 0.096608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136251D+06 5.134339 11.822252 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010811 0.000014636 0.000012011 2 6 -0.000005152 -0.000012367 -0.000024750 3 6 -0.000002282 0.000002893 0.000000224 4 6 0.000000623 0.000014896 0.000000918 5 6 0.000000911 -0.000020182 -0.000001081 6 6 -0.000009116 0.000008545 -0.000000009 7 1 0.000003011 -0.000001194 0.000001980 8 1 0.000003782 -0.000000664 -0.000000773 9 1 -0.000003077 -0.000003499 -0.000001822 10 1 -0.000009112 0.000001474 0.000002160 11 1 0.000004379 -0.000000008 -0.000001012 12 1 0.000003335 0.000004556 0.000003910 13 1 0.000002974 -0.000000850 -0.000000193 14 1 0.000000386 -0.000001994 0.000004371 15 1 -0.000001942 -0.000000645 0.000000902 16 1 0.000000468 -0.000005596 0.000003166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024750 RMS 0.000007013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023327 RMS 0.000003885 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 --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04922 0.04997 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06914 0.07537 Eigenvalues --- 0.08520 0.08741 0.10156 0.13075 0.13196 Eigenvalues --- 0.14245 0.16303 0.22102 0.38561 0.38612 Eigenvalues --- 0.38964 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48018 Eigenvalues --- 0.48503 0.577761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.14999 0.00161 0.00366 -0.14998 0.00000 R6 R7 R8 R9 R10 1 0.55521 -0.00162 -0.00366 -0.14999 -0.00366 R11 R12 R13 R14 R15 1 -0.00161 0.14997 0.00000 0.00366 0.00161 R16 A1 A2 A3 A4 1 -0.55518 -0.04024 -0.04816 -0.01236 -0.00001 A5 A6 A7 A8 A9 1 -0.01820 0.01821 -0.09563 0.04026 0.04816 A10 A11 A12 A13 A14 1 -0.00086 -0.10166 0.01237 -0.09564 -0.10168 A15 A16 A17 A18 A19 1 -0.00084 0.04817 0.04025 0.01237 0.00001 A20 A21 A22 A23 A24 1 0.01820 -0.01821 -0.04815 -0.04025 -0.01236 A25 A26 A27 A28 A29 1 0.09562 0.00083 0.10168 0.09564 0.10167 A30 D1 D2 D3 D4 1 0.00082 0.09735 0.09364 -0.11374 -0.11745 D5 D6 D7 D8 D9 1 0.04825 0.09737 -0.11372 0.04454 0.09366 D10 D11 D12 D13 D14 1 -0.11743 -0.00001 0.00483 -0.00581 0.00580 D15 D16 D17 D18 D19 1 0.01063 0.00000 -0.00484 0.00000 -0.01064 D20 D21 D22 D23 D24 1 -0.04826 -0.04455 0.11374 0.11746 -0.09735 D25 D26 D27 D28 D29 1 -0.09364 0.11372 -0.09736 0.11742 -0.09367 D30 D31 D32 D33 D34 1 0.04826 0.04456 0.00001 0.00485 -0.00579 D35 D36 D37 D38 D39 1 0.00581 0.01065 0.00001 -0.00483 0.00001 D40 D41 D42 1 -0.01063 -0.04828 -0.04458 Angle between quadratic step and forces= 72.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013099 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 -0.00002 0.00000 -0.00004 -0.00004 2.61055 R2 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R3 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R4 2.61056 0.00001 0.00000 -0.00001 -0.00001 2.61055 R5 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R6 4.04382 0.00000 0.00000 0.00016 0.00016 4.04398 R7 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R8 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R9 2.61057 0.00000 0.00000 -0.00002 -0.00002 2.61055 R10 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R11 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R12 2.61054 -0.00001 0.00000 0.00001 0.00001 2.61055 R13 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R14 2.03004 0.00000 0.00000 0.00000 0.00000 2.03003 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 4.04390 0.00001 0.00000 0.00008 0.00008 4.04398 A1 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A2 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07439 A3 2.00165 0.00000 0.00000 0.00001 0.00001 2.00165 A4 2.12376 0.00000 0.00000 0.00003 0.00003 2.12379 A5 2.04989 0.00000 0.00000 0.00001 0.00001 2.04989 A6 2.04990 0.00000 0.00000 0.00000 0.00000 2.04989 A7 1.80441 0.00000 0.00000 0.00000 0.00000 1.80442 A8 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A9 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A10 1.76400 0.00000 0.00000 0.00006 0.00006 1.76406 A11 1.59521 0.00000 0.00000 -0.00009 -0.00009 1.59512 A12 2.00168 0.00000 0.00000 -0.00002 -0.00002 2.00165 A13 1.80443 0.00000 0.00000 -0.00001 -0.00001 1.80442 A14 1.59516 0.00000 0.00000 -0.00004 -0.00004 1.59512 A15 1.76405 0.00000 0.00000 0.00001 0.00001 1.76406 A16 2.07440 0.00000 0.00000 -0.00001 -0.00001 2.07439 A17 2.08804 0.00000 0.00000 0.00006 0.00006 2.08810 A18 2.00168 0.00000 0.00000 -0.00003 -0.00003 2.00165 A19 2.12374 0.00001 0.00000 0.00006 0.00006 2.12379 A20 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A21 2.04993 -0.00001 0.00000 -0.00003 -0.00003 2.04989 A22 2.07441 0.00000 0.00000 -0.00002 -0.00002 2.07439 A23 2.08810 0.00000 0.00000 0.00000 0.00000 2.08810 A24 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A25 1.80443 0.00000 0.00000 -0.00001 -0.00001 1.80442 A26 1.76404 0.00000 0.00000 0.00002 0.00002 1.76406 A27 1.59509 0.00000 0.00000 0.00003 0.00003 1.59512 A28 1.80438 0.00000 0.00000 0.00003 0.00003 1.80442 A29 1.59509 0.00001 0.00000 0.00004 0.00004 1.59512 A30 1.76407 0.00000 0.00000 -0.00001 -0.00001 1.76406 D1 3.07183 0.00000 0.00000 0.00011 0.00011 3.07194 D2 0.30379 0.00000 0.00000 0.00000 0.00000 0.30379 D3 -0.60106 0.00000 0.00000 0.00006 0.00006 -0.60100 D4 2.91408 0.00000 0.00000 -0.00005 -0.00005 2.91403 D5 -1.13023 0.00000 0.00000 0.00008 0.00008 -1.13015 D6 -3.07195 0.00000 0.00000 0.00001 0.00001 -3.07194 D7 0.60100 0.00000 0.00000 0.00000 0.00000 0.60100 D8 1.63781 0.00000 0.00000 0.00020 0.00020 1.63801 D9 -0.30391 0.00000 0.00000 0.00012 0.00012 -0.30379 D10 -2.91414 0.00000 0.00000 0.00011 0.00011 -2.91404 D11 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D12 2.09686 0.00000 0.00000 -0.00018 -0.00018 2.09669 D13 -2.17048 0.00000 0.00000 -0.00022 -0.00022 -2.17070 D14 2.17084 0.00000 0.00000 -0.00014 -0.00014 2.17070 D15 -2.01564 0.00000 0.00000 -0.00016 -0.00016 -2.01580 D16 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D17 -2.09651 0.00000 0.00000 -0.00018 -0.00018 -2.09669 D18 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D19 2.01603 0.00000 0.00000 -0.00024 -0.00024 2.01580 D20 1.13014 0.00000 0.00000 0.00001 0.00001 1.13015 D21 -1.63799 0.00000 0.00000 -0.00002 -0.00002 -1.63801 D22 -0.60105 0.00000 0.00000 0.00006 0.00006 -0.60100 D23 2.91400 0.00000 0.00000 0.00003 0.00003 2.91404 D24 3.07191 0.00000 0.00000 0.00003 0.00003 3.07194 D25 0.30378 0.00000 0.00000 0.00001 0.00001 0.30379 D26 0.60079 0.00001 0.00000 0.00021 0.00021 0.60100 D27 -3.07208 0.00000 0.00000 0.00014 0.00014 -3.07194 D28 -2.91427 0.00000 0.00000 0.00024 0.00024 -2.91404 D29 -0.30396 0.00000 0.00000 0.00017 0.00017 -0.30379 D30 1.13006 0.00000 0.00000 0.00009 0.00009 1.13015 D31 -1.63798 0.00000 0.00000 -0.00002 -0.00002 -1.63801 D32 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D33 -2.09649 0.00000 0.00000 -0.00020 -0.00020 -2.09669 D34 2.17090 0.00000 0.00000 -0.00020 -0.00020 2.17070 D35 -2.17048 0.00000 0.00000 -0.00022 -0.00022 -2.17070 D36 2.01602 0.00000 0.00000 -0.00022 -0.00022 2.01580 D37 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D38 2.09693 0.00000 0.00000 -0.00024 -0.00024 2.09669 D39 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D40 -2.01557 0.00000 0.00000 -0.00023 -0.00023 -2.01580 D41 -1.13030 0.00000 0.00000 0.00015 0.00015 -1.13015 D42 1.63783 0.00000 0.00000 0.00018 0.00018 1.63801 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-5.854001D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1399 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6387 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8558 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6858 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6823 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4499 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4505 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3852 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6399 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.851 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.0697 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3989 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6875 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3861 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3959 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.0728 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8541 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.636 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.688 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6811 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.451 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4521 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8547 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6392 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6869 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.386 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.072 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3919 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3835 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3917 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.0739 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.003 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4058 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4382 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.9646 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7575 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.01 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4348 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8396 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4129 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.9682 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0088 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1415 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3595 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3798 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4875 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0115 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1214 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0113 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.5103 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7524 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8497 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4378 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.9601 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0074 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4053 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4226 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0173 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.9755 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4155 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7478 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8494 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0118 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1199 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3832 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3592 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.5092 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0122 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1451 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0134 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4836 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7612 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8407 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|28-Nov-2015|0||#N GEOM=ALLCHE CK GUESS=READ SCRF=CHECK GENCHK RHF/3-21G FREQ||Title Card Required||0 ,1|C,0.9998224826,0.0838714839,-1.2748935833|C,1.2815988813,0.67588309 17,-0.0589279716|C,1.1637614631,-0.0173270999,1.1301777229|C,-0.931569 6718,-0.4332982888,1.2555484435|C,-1.4400071236,0.1354002532,0.1038124 029|C,-1.0954857123,-0.3324309405,-1.149508885|H,1.0400799995,0.670800 6224,-2.1733568739|H,1.2518866724,1.750805369,-0.0116748151|H,-1.81669 66227,1.1414185533,0.1716841445|H,-0.9209684973,-1.3843085618,-1.28031 56528|H,-1.4591114069,0.1740562762,-2.0239146858|H,1.2254162987,-0.957 8277736,-1.4090076878|H,1.3288001019,0.4925855514,2.060815177|H,1.3994 662928,-1.0652937304,1.1448111792|H,-0.7471576561,-1.4914453539,1.2734 626924|H,-1.1704370972,-0.0033819504,2.2102477457||Version=IA32W-G03Re vC.01|State=1-A|HF=-231.6028025|RMSD=1.209e-009|RMSF=7.013e-006|Dipole =0.0118748,-0.061075,-0.0033806|DipoleDeriv=0.0969094,0.0435708,-0.063 7278,-0.178094,0.0408432,-0.0361952,0.0058083,-0.0391424,0.0553661,-0. 5844058,-0.1436457,0.0288123,0.1182437,0.1514284,0.001343,0.039935,0.0 191894,-0.0738066,0.103323,0.0431232,0.0613365,-0.1702415,0.0339012,0. 058383,-0.0266039,0.0317095,0.0560602,0.0405175,-0.0342403,-0.0764819, 0.1787562,0.0902894,0.0094915,0.0100431,0.042909,0.0622796,-0.4879816, -0.1190341,0.023339,-0.3809323,0.0533879,0.0311646,0.0124446,0.0133691 ,-0.0721475,0.050665,-0.0459073,0.0744081,0.1761495,0.0952398,-0.03041 5,0.0061178,-0.0342565,0.0472887,0.0685518,-0.0110401,0.0709652,-0.007 4084,0.0134415,0.0775725,0.0449287,0.0594333,-0.0672083,0.1645477,0.05 0096,-0.0063984,-0.0538209,-0.1357572,-0.0037076,-0.0107805,-0.0107949 ,0.0398987,0.1204923,0.0545903,-0.003221,0.1584937,-0.0909479,-0.01627 38,0.0011313,-0.0091992,0.0391598,0.0722969,0.0427326,-0.0405458,-0.00 13872,-0.089268,-0.0427289,-0.020497,0.0081633,0.0280447,0.0341433,0.0 295085,-0.1077117,0.0273748,0.0297999,0.0395574,-0.07664,0.0324321,-0. 0491275,0.0706705,0.0233147,0.0484095,0.0617425,-0.0805124,-0.0288746, 0.0094775,0.0152252,0.0209239,0.0502736,-0.0118263,-0.0888077,-0.01286 48,0.0242613,-0.0691808,-0.0626562,-0.0508707,-0.0597359,0.0624391,0.0 246503,-0.0520179,0.0653088,-0.0804359,0.0113254,-0.009763,-0.0274043, 0.0290371,0.0799418,0.0372659,0.0370027,0.0022991,-0.0911109,0.0329907 ,0.0135994,-0.0232875,0.0222482,0.0576153,0.0168416,0.094639,0.0163809 ,0.0354398,-0.0344523,0.063455,-0.0274753,-0.0782813|Polar=63.3013538, 2.4850302,50.883943,0.8490659,-1.1496002,74.1294434|PolarDeriv=8.56723 57,0.9340582,-2.2052932,-2.8810735,5.3731154,5.8650121,0.4512767,-0.51 28311,3.043904,1.2888738,4.1194375,-1.8781165,-1.5604992,-0.473762,-0. 0463844,4.9177866,2.042883,-0.6736402,5.4098544,3.1521121,2.4796233,-0 .9242451,-0.3535649,-4.0402813,2.4379492,1.9215544,-4.1659381,0.341520 8,-0.1564099,2.505323,-1.0837927,-0.2943252,0.168865,-5.925595,-6.0853 226,0.6914566,9.6002303,-0.0227719,-1.2519035,2.9824463,-5.6994833,4.0 894456,-0.1366268,-0.9373195,3.6956437,-2.0319322,-3.7535818,-2.066132 9,1.5786781,0.2662983,0.1923575,4.1530715,2.4524802,-1.0477511,-7.3017 766,-2.439765,-1.4172831,-0.7412716,7.2736762,-3.1792758,-2.5058916,-2 .0222856,3.3829214,3.1064345,0.0361486,-4.2166148,1.3465477,0.5926347, 0.3224096,-4.9747748,-0.2065644,0.5132901,-7.6605456,0.6801933,1.11872 26,1.2788641,-0.3461626,2.6895215,-0.2024121,1.3066672,-4.4833868,0.00 64601,-0.3009051,3.9347384,1.5857205,-0.5470382,0.0172921,7.722883,-3. 3022368,-1.370458,-7.3746016,-3.4635795,-0.2666488,0.2784365,-6.574342 4,-4.4535633,-3.2003092,-1.6928289,3.3269876,-2.963719,0.7877287,-3.34 23487,-1.9665471,0.1186396,0.020589,-5.0632046,0.7765426,1.1232907,-0. 3292695,0.8687323,0.3402141,-1.4062828,-0.6817902,0.323453,0.3517974,0 .9972062,1.8874564,-0.7369672,-2.9426847,2.7513547,-0.4537587,-0.44835 04,-1.2304007,1.8775363,2.6219647,-7.720882,0.2669041,1.2817117,-0.814 1442,0.0993721,-0.0565978,0.5509116,0.3939814,1.9193528,8.7145267,0.05 84167,0.1685238,0.3019823,0.0499361,0.0661114,0.3127518,0.3761126,1.30 98431,0.0330311,-2.0279943,2.1084193,-0.8794098,0.1268798,-0.0822344,- 0.6344204,2.3136315,-3.741739,6.2941622,-0.2749508,0.4719051,0.0985619 ,0.1209645,-0.1932149,0.2351445,-0.8522787,1.0794672,0.250593,0.686975 2,-0.9869688,-0.2532821,-0.7403044,0.8876616,0.4877507,-0.0041777,-0.8 973755,-6.7519638,-0.4271526,-2.3449662,-1.1541463,-0.0041242,-0.16700 43,-0.5741918,-0.6584894,-1.5990075,-1.9327197,-1.5160491,1.3941302,-0 .0655299,-2.5508318,1.0091065,-1.7063735,1.2672825,-1.0340175,0.911594 3,1.1516534,-2.0441879,2.0901594,-1.465404,0.5706842,-0.745481,-3.2197 486,1.4180954,-6.9787329,0.5712783,-2.1072444,1.3658459,-0.7125133,-0. 1842349,-0.0566267,-1.2049901,2.1542586,-5.0825409,1.0336257,-2.479943 9,-1.433021,0.0113155,0.3956643,-0.4753299,1.0538016,-1.2242894,-2.106 4794,0.2232872,0.9063086,0.3550913,1.9002818,0.8557255,1.0562594,0.516 0228,1.2546974,1.3393151,0.9266441,2.5090738,2.3327161,1.1279839,0.552 5522,0.917614,2.7107536,2.1180282,7.6116958,0.7529939,-2.1589498,1.350 1899,0.5902803,0.4279383,0.0628811,-1.4746617,2.560215,-5.4754783,-0.9 037341,1.9126284,-0.9473192,0.0796211,-0.1584342,0.0447477,1.100011,-1 .1719268,1.5120635,0.8431707,-1.1521099,-0.036881,0.5312289,-0.9963852 ,0.4009773,0.0983149,-0.6352255,-7.1601775,0.2545484,2.0847455,-1.0263 478,-0.2470543,0.0895361,0.2635875,-0.4439776,-1.4164562,1.679091,-0.7 11693,1.0057236,0.1806884,2.1687328,-0.8524279,-1.4556714,0.8988128,-0 .6403288,0.522974,-0.8297215,1.9324881,2.0492114,0.8804129,-0.3699916, 0.576429,-2.7738875,1.1864994,8.4161514|HyperPolar=-8.021739,11.969633 3,10.4953366,-25.4407271,0.0125046,2.5925865,-5.043244,-7.3311507,38.3 368555,6.4028398|PG=C01 [X(C6H10)]|NImag=1||0.07964201,-0.07580612,0.7 1594831,-0.01130112,0.00538736,0.77843113,-0.05582785,-0.01494423,-0.0 4448206,0.22161862,-0.02126877,-0.19711880,-0.12825049,0.02571803,0.77 356565,0.04501392,-0.07710494,-0.31737780,0.03599830,-0.00011685,0.731 51581,0.07497900,0.03496555,0.03671425,-0.06074281,0.00219758,-0.07975 495,0.09464481,0.03974253,0.03585099,0.00921813,-0.00597524,-0.2152826 8,0.08707485,-0.08076257,0.71642117,-0.05445360,-0.00472183,-0.0774713 8,0.00966792,0.13807749,-0.29433230,0.09831594,0.00044787,0.76301935,- 0.08953075,-0.04093149,-0.05044264,-0.01453112,-0.01239102,0.12493722, 0.10850268,0.05926034,-0.06562443,0.11640395,0.00804283,0.00529859,0.0 0137713,-0.00512149,-0.00261001,-0.00211953,-0.00454447,-0.02016591,0. 00109513,-0.16659974,0.68147874,-0.04430676,-0.01616155,-0.02549820,0. 00312170,-0.00389196,0.04221756,0.04273099,0.01879126,-0.04371826,-0.0 1249447,-0.01614605,0.77617490,-0.01650091,-0.00075555,0.00258503,-0.0 2970249,0.00066119,-0.00575299,-0.03138194,-0.00721220,0.00726990,-0.0 9000364,0.07046697,-0.08708838,0.31878081,-0.00651221,-0.00342578,0.00 003933,-0.01495224,0.00690678,0.00611490,0.00256326,0.00060387,-0.0041 5588,0.06617732,-0.18620720,0.11466846,-0.21338530,0.67477453,0.116197 90,0.04424007,0.04500184,-0.00641242,0.00506656,-0.11390135,-0.1061688 0,-0.04808581,0.05585599,0.01519437,0.10097417,-0.29413754,0.01934531, 0.01207738,0.73320134,0.10905679,0.05150154,0.04923983,-0.03076767,-0. 00193244,-0.11550970,-0.07580745,-0.04254986,0.05391377,0.09507600,-0. 01471359,0.03252738,-0.08349983,0.05300715,-0.04023359,0.13010596,-0.0 0003882,-0.01836154,0.00142927,-0.00518285,-0.00283716,-0.00168613,0.0 0392952,0.00361767,0.00082811,-0.00948053,0.01541745,0.01544326,0.0505 6676,-0.16830916,-0.09835399,-0.16768946,0.67746577,-0.06395328,-0.024 13985,-0.04607348,0.00646708,0.00035889,0.05868173,0.05179214,0.024865 98,-0.03753885,-0.05716470,-0.00593718,-0.07713513,0.06211070,-0.11190 048,-0.31857588,0.08713312,0.03106967,0.76653409,-0.03419751,-0.004335 37,0.01920833,0.00237934,0.00750406,-0.01999015,0.00024769,-0.00521155 ,0.00281372,0.00691516,-0.00000064,0.00417948,0.00022424,-0.00078184,- 0.00774656,-0.01103922,-0.00587172,0.01341562,0.03877131,-0.00403270,- 0.16417758,0.14500753,0.00243731,0.01358006,-0.01754969,-0.00009581,-0 .00107302,-0.00338652,-0.00106892,-0.00018229,-0.00022541,0.00020918,0 .00011815,0.00081987,0.00070856,-0.00132639,-0.00043688,0.00571828,0.1 6459574,0.00413832,0.13719491,-0.27973420,0.00371494,0.02321159,-0.020 95948,-0.00152202,-0.00433687,-0.00420216,-0.00048074,-0.00023995,-0.0 0002625,-0.00002734,0.00012606,0.00049229,-0.00047426,0.00034211,-0.00 124719,-0.00597175,-0.15217890,0.29783817,0.00514309,-0.00914718,-0.00 315931,-0.05031013,0.01549240,-0.00080035,0.00499319,-0.00425737,0.002 08685,0.00118329,0.00079361,0.00048314,0.00229735,0.00153571,-0.000145 05,0.00100786,0.00086998,-0.00046579,-0.00545134,0.00020075,0.00030088 ,0.03200929,0.00207611,-0.01445222,0.00143961,0.00501010,-0.35860015,- 0.01241712,0.00207383,-0.01741447,-0.00317492,0.00017543,0.00020847,0. 00014859,0.00032473,-0.00028196,-0.00000185,0.00021748,0.00020129,-0.0 0021754,-0.00000514,0.00142388,-0.00044028,-0.00710593,0.38639556,0.00 343539,-0.03769994,-0.00023167,-0.00123912,-0.01313239,-0.07204970,-0. 00377095,0.03716245,0.00287904,0.00077084,-0.00034070,0.00061196,-0.00 019472,-0.00008459,-0.00075194,-0.00080780,0.00018500,0.00079192,0.001 05587,0.00043324,0.00117322,0.00265292,0.01357224,0.07570698,0.0014078 7,-0.00035464,0.00045279,0.00257225,-0.00035269,-0.00024534,0.00124532 ,-0.00038909,-0.00056586,-0.00034814,0.01588004,-0.00069934,-0.0868163 7,0.09484671,0.00500966,0.00130917,0.01085047,0.00194156,-0.00027133,- 0.00005691,0.00001642,-0.00117264,-0.00034856,0.00007599,0.07727296,0. 00023957,-0.00005289,-0.00003103,0.00085800,-0.00056191,-0.00005142,0. 00028782,-0.00000714,-0.00006505,0.00483579,-0.01265029,-0.00395399,0. 10532692,-0.32148061,-0.01766316,0.00434249,-0.00988453,0.00227467,0.0 0009514,0.00000417,-0.00011361,-0.00028728,0.00036954,0.00002849,-0.11 849506,0.34036907,0.00059867,0.00054263,0.00065173,-0.00019114,0.00003 272,-0.00074714,-0.00066188,-0.00055345,0.00075992,-0.01050381,0.03455 808,0.00346266,0.00545524,-0.01694688,-0.07266531,0.01100574,-0.037436 51,-0.00096853,-0.00002042,0.00001739,-0.00006874,0.00007863,0.0000325 8,0.00015416,-0.00510345,0.01919359,0.07646851,-0.02236143,-0.01766598 ,-0.00639445,0.00188561,0.00034605,0.01346134,0.00860695,0.00560756,-0 .00742537,-0.01561719,-0.00087281,-0.00592516,0.00004468,0.01443926,0. 01934831,-0.03462176,0.04921238,-0.00888166,-0.00027653,-0.00023427,0. 00030846,0.00041758,-0.00001687,0.00025097,0.00699583,0.00347689,0.002 40347,0.05574164,-0.00407235,-0.00712389,-0.00170127,0.00042334,0.0010 4316,0.00320483,0.00194678,0.00103386,-0.00205672,-0.00368769,0.000956 21,-0.00022182,0.00322538,-0.00998592,0.00550172,0.06309479,-0.3580191 6,-0.03927493,-0.00025743,0.00021647,-0.00008612,-0.00020347,0.0001182 2,0.00027317,0.00134974,0.00151065,-0.00146988,-0.06356910,0.37840510, 0.00058607,-0.00033464,-0.00060553,-0.00028048,-0.00015813,0.00058969, 0.00046762,0.00009680,-0.00009255,-0.00007152,-0.00019298,0.00143203,0 .00649390,-0.03794989,0.00069993,0.00328935,-0.03038839,-0.07304136,-0 .00004459,0.00012164,0.00007046,-0.00000506,0.00005072,-0.00002888,0.0 0101194,-0.00191660,-0.00516593,-0.00853155,0.04013397,0.06940059,-0.0 1266389,0.00146527,-0.01094255,0.00078847,0.00089952,0.00678822,0.0050 5316,0.00223579,-0.00441321,-0.00165772,0.00443751,-0.00169723,0.00863 690,-0.00714156,0.02194903,-0.07401018,0.06090460,-0.09855213,0.001173 80,-0.00055957,0.00015169,-0.00021038,-0.00019776,0.00003322,-0.004440 62,-0.00245482,-0.00043654,-0.00048958,0.00161875,-0.00368514,0.078999 53,-0.00547411,-0.00103283,-0.00492667,0.00017183,0.00042191,0.0037171 6,0.00319416,0.00118196,-0.00220997,-0.00063481,0.00081178,-0.00427412 ,-0.00625254,0.00869994,-0.00862766,0.06116158,-0.13663280,0.11720892, 0.00076393,0.00058371,-0.00032591,-0.00003082,-0.00005129,0.00002717,- 0.00257711,0.00034530,0.00031529,0.01205555,-0.01210206,0.02866248,-0. 06205894,0.13600921,0.00175219,0.00032677,0.00008392,-0.00006110,0.000 02523,-0.00037791,-0.00012453,-0.00032514,0.00047378,0.00278925,-0.004 08188,-0.00418180,-0.01560927,0.02031798,-0.02233827,-0.08163642,0.115 74848,-0.26746942,-0.00004524,-0.00028609,0.00106677,0.00004556,-0.000 08952,-0.00007390,0.00059957,-0.00022227,0.00124107,0.00247376,-0.0035 1930,0.00629347,0.09061410,-0.12842565,0.28619857,-0.03916809,0.078356 63,0.01757643,0.00346830,-0.01300464,-0.02001365,-0.01393578,-0.005476 35,0.00746069,0.01085434,-0.00166781,0.00642461,0.00049543,-0.00025521 ,-0.01365040,-0.02676266,0.00916991,0.00937539,0.00172180,-0.00270067, -0.00034565,0.00751344,-0.00113910,-0.00309635,0.00025069,0.00008667,- 0.00037114,-0.00009041,0.00114911,0.00064630,-0.00040028,-0.00000167,- 0.00019772,0.05659775,0.06382721,-0.35188407,-0.03418464,0.00282227,-0 .01564344,-0.00225743,-0.00255372,0.00019982,0.00238981,0.00190401,-0. 00050861,0.00072482,-0.00025693,0.00084377,-0.00215844,-0.00433082,-0. 00166938,0.00139659,0.00383173,-0.01468828,-0.00419009,0.00099450,0.00 050307,-0.00253400,0.00029198,0.00024385,0.00011797,-0.00233892,0.0028 3031,0.00038051,-0.00001050,0.00031619,-0.00020303,-0.06443527,0.37800 456,0.00325105,-0.03226618,-0.07462002,0.00817217,-0.03593341,0.002937 23,0.00197474,0.00050897,0.00050253,-0.00177835,0.00011315,-0.00079563 ,0.00033623,-0.00001547,0.00218102,0.00271034,-0.00157272,-0.00166088, -0.00714829,0.02887981,0.00666729,-0.00168775,-0.00216945,-0.00467768, -0.00005370,0.00003289,0.00001188,-0.00058222,-0.00007203,0.00083314,0 .00004925,0.00012517,0.00009546,-0.00456923,0.04105757,0.06893762,-0.0 0003468,-0.00428680,-0.00374007,0.00418747,0.00293522,0.01696638,-0.04 211049,-0.01911186,-0.05436851,-0.01263219,-0.00478692,-0.01230872,0.0 0126724,-0.00143246,0.00754471,0.00628732,0.00041678,-0.00502547,0.000 79998,-0.00041852,0.00005136,-0.00550966,0.00010588,-0.00013603,-0.000 26623,0.00010699,0.00005662,-0.00089273,-0.00031222,0.00004574,-0.0006 7261,-0.00024524,0.00001806,0.00047633,-0.00055529,-0.00063981,0.04544 312,0.00027487,-0.00176735,0.00357077,0.00544002,0.01385904,0.02003123 ,-0.02113312,-0.14149170,-0.13186095,0.00065363,-0.00135620,0.00026552 ,0.00009605,0.00019228,-0.00082195,-0.00103008,-0.00022417,0.00032818, -0.00028536,0.00050085,0.00094821,0.00012795,0.00142292,-0.00043997,-0 .00005798,-0.00000422,-0.00000394,0.00019228,0.00009430,0.00007643,-0. 00005382,0.00005640,0.00001136,-0.00017527,0.00023406,0.00039971,0.023 41966,0.14020614,0.00100318,0.00518067,-0.00322747,-0.00685469,-0.0209 0287,-0.02304701,-0.03936757,-0.12416616,-0.29451169,0.00209158,0.0003 0415,0.00037036,-0.00007137,0.00004438,-0.00062685,-0.00046997,0.00017 092,0.00064559,-0.00035740,-0.00075457,-0.00121492,0.00062905,0.000449 30,0.00123320,0.00000646,0.00010533,-0.00006499,0.00007444,0.00004231, 0.00000554,0.00002893,0.00000958,-0.00002020,-0.00007794,0.00003054,0. 00029121,0.04351684,0.13706774,0.31556394,-0.01498131,-0.00494096,-0.0 0579297,0.00502018,-0.00975598,0.01898222,-0.04177060,0.08176904,-0.01 501796,-0.02789048,0.00990253,-0.00497581,0.00231101,-0.00139515,0.013 57359,0.01001477,-0.00106075,-0.00802290,0.00056415,-0.00023209,0.0000 2077,0.00793448,-0.00098976,0.00130739,0.00030604,0.00005367,0.0003357 0,-0.00205111,-0.00055323,-0.00027645,-0.00079190,-0.00056121,0.000042 07,0.00172579,0.00116138,-0.00054265,0.00280493,-0.00674262,0.00033054 ,0.05726328,-0.00276801,0.00040270,-0.00208333,0.00366415,-0.01876455, 0.00005277,0.06648747,-0.35467064,0.00153445,-0.00438752,-0.00165076,- 0.00085868,0.00005919,0.00066317,0.00211984,0.00169617,-0.00043729,-0. 00097037,-0.00060477,0.00026586,0.00005032,0.00128344,0.00007197,0.002 80217,0.00027079,0.00025665,-0.00013341,-0.00027576,0.00006765,-0.0000 3606,-0.00005736,0.00000258,-0.00001020,0.00121570,0.00116870,0.000660 45,0.00361991,-0.01247528,0.00211224,-0.06782206,0.38195610,-0.0000939 5,0.00014440,0.00134875,-0.00796791,0.03572846,0.00450055,-0.00194798, -0.00242080,-0.06924499,0.00051871,0.00021309,-0.00054648,-0.00035057, 0.00007751,0.00054516,0.00044376,0.00007198,-0.00003005,0.00055077,-0. 00036991,0.00017113,0.00008445,0.00273798,-0.00466776,0.00003643,-0.00 001945,-0.00005567,-0.00026095,-0.00003784,-0.00013400,0.00008193,-0.0 0004217,-0.00000364,0.00034010,-0.00068230,-0.00048886,0.00784270,-0.0 2980564,0.00337239,0.00019836,-0.00557246,0.06433231,0.00942875,0.0049 6412,0.00658025,0.00009393,0.00149124,-0.01333740,-0.02130751,-0.01808 955,0.00774370,-0.03386483,0.05046783,0.00803494,-0.00328527,0.0209110 3,-0.01714586,-0.01452822,-0.00142476,0.00801909,-0.00089343,0.0001809 5,0.00006374,0.00037444,0.00000078,-0.00030893,0.00634147,0.00399453,- 0.00364572,0.00246883,-0.00069944,-0.00007685,0.00017767,0.00014946,-0 .00004277,-0.00194891,-0.00029856,0.00048568,-0.00030702,-0.00022305,- 0.00027639,-0.00008638,-0.00240053,0.00050850,0.05748119,0.00229726,0. 00090181,0.00188586,-0.00003818,0.00130456,-0.00324340,-0.00389428,-0. 00737000,0.00171452,0.06639697,-0.36121889,0.00627063,0.00287925,-0.01 249478,-0.00716938,-0.00370722,0.00089606,0.00072013,-0.00031448,0.000 10277,0.00000831,-0.00023511,0.00014305,-0.00023034,0.00171582,0.00121 101,0.00177279,-0.00058037,0.00041327,0.00086879,0.00057931,0.00059204 ,-0.00003777,-0.00057289,0.00005483,0.00013424,-0.00024735,0.00021532, 0.00013142,0.00120420,0.00283487,0.00008041,-0.06711944,0.38222628,-0. 00158292,-0.00069789,-0.00078049,0.00034707,0.00001645,0.00212120,0.00 192665,0.00224655,-0.00141465,-0.00289260,-0.00058159,-0.07059691,-0.0 0550168,0.03428503,0.00653886,0.00194972,0.00034620,0.00039862,0.00005 046,-0.00009399,-0.00000268,-0.00007040,-0.00003671,-0.00001094,-0.002 43826,0.00191890,-0.00421525,-0.00038029,-0.00070557,-0.00047638,-0.00 038127,-0.00058270,0.00023210,0.00047815,0.00009494,-0.00022413,0.0000 7508,-0.00007985,0.00010297,-0.00042214,0.00011109,0.00082631,0.004294 02,-0.00486165,0.06384239,0.00560891,0.00191520,0.00389826,-0.00013209 ,0.00146026,-0.00674307,-0.01121621,0.00042038,0.01259644,-0.05285936, 0.03831614,0.07199363,0.00713280,-0.00762448,-0.02666023,-0.00182088,0 .00482851,0.00181121,-0.00066810,-0.00005555,0.00005520,-0.00021985,-0 .00018121,-0.00002868,-0.00438628,-0.00246733,0.00100003,0.00023962,0. 00054704,0.00043071,0.00050763,0.00033995,-0.00061752,-0.00079773,-0.0 0005306,0.00002251,0.00115920,-0.00050316,-0.00020568,-0.00037283,0.00 001918,0.00001564,-0.00014468,0.00163650,0.00454841,0.05796984,0.00347 271,0.00099455,0.00182243,-0.00033082,0.00073754,-0.00364925,-0.004661 99,-0.00143379,0.00554446,0.03977823,-0.11762110,-0.11057896,-0.005953 10,0.00938293,0.01208262,0.00022371,0.00010334,0.00465421,-0.00024483, 0.00005587,0.00003023,-0.00003116,-0.00005788,-0.00002200,-0.00257350, 0.00033136,-0.00003897,0.00022409,0.00054182,0.00058531,0.00039357,0.0 0079796,0.00077102,-0.00054914,-0.00000537,0.00011729,0.00079223,0.000 53761,0.00017502,-0.00003702,0.00030828,-0.00010325,0.00809540,-0.0098 1221,-0.03137918,-0.03859836,0.11513910,-0.00028506,0.00011000,0.00010 287,-0.00000027,-0.00013129,0.00022892,-0.00060367,-0.00052463,-0.0009 6377,0.05515130,-0.10899504,-0.30763329,0.01100001,-0.01669785,-0.0215 1928,-0.00308127,0.00380273,-0.00331118,0.00005014,0.00000249,-0.00002 371,-0.00002776,0.00011637,-0.00005801,-0.00004489,0.00048271,0.001201 64,0.00006089,-0.00001053,0.00021978,0.00041170,-0.00065092,-0.0012200 0,0.00002041,0.00001717,0.00000982,0.00010112,0.00031315,0.00112794,0. 00026025,0.00022119,0.00007483,-0.00089601,0.00195544,0.00365899,-0.06 211687,0.11998901,0.32810445||-0.00001081,-0.00001464,-0.00001201,0.00 000515,0.00001237,0.00002475,0.00000228,-0.00000289,-0.00000022,-0.000 00062,-0.00001490,-0.00000092,-0.00000091,0.00002018,0.00000108,0.0000 0912,-0.00000854,0.,-0.00000301,0.00000119,-0.00000198,-0.00000378,0.0 0000066,0.00000077,0.00000308,0.00000350,0.00000182,0.00000911,-0.0000 0147,-0.00000216,-0.00000438,0.,0.00000101,-0.00000333,-0.00000456,-0. 00000391,-0.00000297,0.00000085,0.00000019,-0.00000039,0.00000199,-0.0 0000437,0.00000194,0.00000064,-0.00000090,-0.00000047,0.00000560,-0.00 000317|||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Nov 28 17:46:24 2015.