Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk Default route: MaxDisk=10GB ------------------------------------------------ # opt=qst3 freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------ 1/5=1,14=-1,18=20,26=3,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3,27=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 -0.08629 -0.70257 -2.03024 C -0.08748 0.63293 -2.05024 C -0.0164 1.07598 -3.47221 O 0.02563 -0.06807 -4.267 C -0.01438 -1.18788 -3.43831 H -0.12763 -1.38271 -1.18945 H -0.13006 1.33785 -1.23019 O 0.00486 2.18289 -3.92944 O 0.00888 -2.30794 -3.86219 C -2.14581 1.36358 -1.7867 C -2.20576 0.74484 -0.40935 C -2.20098 -0.81466 -0.37321 C -2.13705 -1.49616 -1.72043 C -2.08722 -0.82605 -2.87932 C -2.09171 0.64081 -2.91332 H -2.1483 2.45138 -1.83037 H -3.10133 1.12653 0.10136 H -1.36329 1.13368 0.18022 H -3.09428 -1.17776 0.15476 H -1.35623 -1.17061 0.23362 H -2.13288 -2.58482 -1.71366 H -2.04216 -1.36376 -3.8236 H -2.04981 1.13447 -3.8815 Add virtual bond connecting atoms H18 and H7 Dist= 3.56D+00. Add virtual bond connecting atoms H20 and H6 Dist= 3.58D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.76402 -0.1272 -0.76961 C 0.76402 -0.1272 0.76961 C 0.18085 -1.47974 1.14883 O -0.11233 -2.20577 0. C 0.18085 -1.47974 -1.14883 H 1.77106 -0.06212 -1.19698 H 1.77106 -0.06212 1.19698 O -0.02942 -1.92368 2.24099 O -0.02942 -1.92368 -2.24099 C -0.09692 1.06138 -1.29696 C 0.58352 2.36002 -0.7785 C 0.58352 2.36002 0.7785 C -0.09692 1.06138 1.29696 C -1.47064 0.96651 0.66959 C -1.47064 0.96651 -0.66959 H -0.13062 1.03496 -2.38884 H 0.04123 3.22718 -1.16733 H 1.60615 2.41998 -1.17033 H 0.04123 3.22718 1.16733 H 1.60615 2.41998 1.17033 H -0.13062 1.03496 2.38884 H -2.36818 0.90665 1.2784 H -2.36818 0.90665 -1.2784 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21111 -0.72788 -0.92328 C 0.212 0.66971 -0.95287 C -0.2948 1.08167 -2.28033 O -0.67832 -0.07165 -2.97549 C -0.29624 -1.195 -2.23212 H 0.88796 -1.35734 -0.36444 H 0.88966 1.32143 -0.42118 O -0.41878 2.17588 -2.76248 O -0.42163 -2.30847 -2.66757 C -1.63881 1.28994 0.24459 C -1.26293 0.70211 1.58883 C -1.26284 -0.85628 1.58905 C -1.63834 -1.44459 0.24491 C -2.56096 -0.77929 -0.55645 C -2.56123 0.62415 -0.55658 H -1.51291 2.36504 0.14031 H -2.01132 1.06352 2.30628 H -0.30812 1.10627 1.93634 H -2.0114 -1.21759 2.30638 H -0.30807 -1.26021 1.937 H -1.51208 -2.51967 0.1409 H -3.09814 -1.31752 -1.33417 H -3.09866 1.16203 -1.33436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 1.3357 1.5392 estimate D2E/DX2 ! ! R2 R(1,5) 1.4794 1.4911 1.5209 estimate D2E/DX2 ! ! R3 R(1,6) 1.0801 1.0822 1.0959 estimate D2E/DX2 ! ! R4 R(1,10) 2.9762 2.9274 1.5595 estimate D2E/DX2 ! ! R5 R(2,3) 1.4794 1.4911 1.5209 estimate D2E/DX2 ! ! R6 R(2,7) 1.0801 1.0822 1.0959 estimate D2E/DX2 ! ! R7 R(2,13) 3.0543 2.9736 1.5595 estimate D2E/DX2 ! ! R8 R(3,4) 1.4002 1.3937 1.3903 estimate D2E/DX2 ! ! R9 R(3,8) 1.2021 1.1978 1.1975 estimate D2E/DX2 ! ! R10 R(4,5) 1.4002 1.3937 1.3903 estimate D2E/DX2 ! ! R11 R(5,9) 1.2021 1.1978 1.1975 estimate D2E/DX2 ! ! R12 R(6,20) 2.5955 1.892 3.434 estimate D2E/DX2 ! ! R13 R(7,18) 2.6531 1.8846 3.434 estimate D2E/DX2 ! ! R14 R(10,11) 1.5145 1.5111 1.5551 estimate D2E/DX2 ! ! R15 R(10,15) 1.3914 1.3396 1.5132 estimate D2E/DX2 ! ! R16 R(10,16) 1.0875 1.0887 1.0927 estimate D2E/DX2 ! ! R17 R(11,12) 1.5584 1.5599 1.557 estimate D2E/DX2 ! ! R18 R(11,17) 1.0979 1.0993 1.0942 estimate D2E/DX2 ! ! R19 R(11,18) 1.0935 1.0993 1.0968 estimate D2E/DX2 ! ! R20 R(12,13) 1.5145 1.5111 1.5551 estimate D2E/DX2 ! ! R21 R(12,19) 1.0979 1.0993 1.0942 estimate D2E/DX2 ! ! R22 R(12,20) 1.0935 1.0993 1.0968 estimate D2E/DX2 ! ! R23 R(13,14) 1.3914 1.3396 1.5132 estimate D2E/DX2 ! ! R24 R(13,21) 1.0875 1.0887 1.0927 estimate D2E/DX2 ! ! R25 R(14,15) 1.4034 1.4673 1.3392 estimate D2E/DX2 ! ! R26 R(14,22) 1.0877 1.0876 1.0862 estimate D2E/DX2 ! ! R27 R(15,23) 1.0877 1.0876 1.0862 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.2873 108.1397 104.4378 estimate D2E/DX2 ! ! A2 A(2,1,6) 126.3845 129.7906 112.9525 estimate D2E/DX2 ! ! A3 A(2,1,10) 48.0 45.1631 109.7643 estimate D2E/DX2 ! ! A4 A(5,1,6) 119.25 122.0696 107.9333 estimate D2E/DX2 ! ! A5 A(5,1,10) 110.3694 110.011 112.4439 estimate D2E/DX2 ! ! A6 A(6,1,10) 125.5629 110.6128 109.2794 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.2882 108.1397 104.4378 estimate D2E/DX2 ! ! A8 A(1,2,7) 126.3853 129.7906 112.9525 estimate D2E/DX2 ! ! A9 A(1,2,13) 45.511 44.1966 109.7643 estimate D2E/DX2 ! ! A10 A(3,2,7) 119.2487 122.0696 107.9333 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.701 110.5713 112.4439 estimate D2E/DX2 ! ! A12 A(7,2,13) 127.2085 110.8064 109.2794 estimate D2E/DX2 ! ! A13 A(2,3,4) 108.056 107.5404 109.8299 estimate D2E/DX2 ! ! A14 A(2,3,8) 130.4414 129.7512 128.6365 estimate D2E/DX2 ! ! A15 A(4,3,8) 121.4913 122.7084 121.5331 estimate D2E/DX2 ! ! A16 A(3,4,5) 108.8155 108.6397 111.4466 estimate D2E/DX2 ! ! A17 A(1,5,4) 108.0563 107.5404 109.8299 estimate D2E/DX2 ! ! A18 A(1,5,9) 130.4428 129.7512 128.6365 estimate D2E/DX2 ! ! A19 A(4,5,9) 121.4896 122.7084 121.5331 estimate D2E/DX2 ! ! A20 A(1,6,20) 98.5221 122.5962 74.333 estimate D2E/DX2 ! ! A21 A(2,7,18) 96.0407 121.4838 74.333 estimate D2E/DX2 ! ! A22 A(1,10,11) 86.0363 79.3244 106.3899 estimate D2E/DX2 ! ! A23 A(1,10,15) 82.0507 61.3691 108.2526 estimate D2E/DX2 ! ! A24 A(1,10,16) 124.103 134.7078 109.6633 estimate D2E/DX2 ! ! A25 A(11,10,15) 119.3322 123.1775 108.1413 estimate D2E/DX2 ! ! A26 A(11,10,16) 116.1101 116.4614 111.5202 estimate D2E/DX2 ! ! A27 A(15,10,16) 119.6431 120.3611 112.6292 estimate D2E/DX2 ! ! A28 A(10,11,12) 112.8468 115.489 109.4751 estimate D2E/DX2 ! ! A29 A(10,11,17) 106.4425 108.2754 109.0563 estimate D2E/DX2 ! ! A30 A(10,11,18) 110.8123 108.2754 109.544 estimate D2E/DX2 ! ! A31 A(12,11,17) 109.2159 109.8061 110.8153 estimate D2E/DX2 ! ! A32 A(12,11,18) 111.685 109.8061 110.9321 estimate D2E/DX2 ! ! A33 A(17,11,18) 105.4172 104.6164 106.9672 estimate D2E/DX2 ! ! A34 A(11,12,13) 112.8488 115.489 109.4751 estimate D2E/DX2 ! ! A35 A(11,12,19) 109.2164 109.8061 110.8153 estimate D2E/DX2 ! ! A36 A(11,12,20) 111.6834 109.8061 110.9321 estimate D2E/DX2 ! ! A37 A(13,12,19) 106.438 108.2754 109.0563 estimate D2E/DX2 ! ! A38 A(13,12,20) 110.8164 108.2754 109.544 estimate D2E/DX2 ! ! A39 A(19,12,20) 105.4163 104.6164 106.9672 estimate D2E/DX2 ! ! A40 A(2,13,12) 85.9258 78.7636 106.3899 estimate D2E/DX2 ! ! A41 A(2,13,14) 81.0749 61.3313 108.2526 estimate D2E/DX2 ! ! A42 A(2,13,21) 125.2059 135.5627 109.6633 estimate D2E/DX2 ! ! A43 A(12,13,14) 119.3278 123.1775 108.1413 estimate D2E/DX2 ! ! A44 A(12,13,21) 116.1117 116.4614 111.5202 estimate D2E/DX2 ! ! A45 A(14,13,21) 119.6434 120.3611 112.6292 estimate D2E/DX2 ! ! A46 A(13,14,15) 118.5755 121.3336 114.4943 estimate D2E/DX2 ! ! A47 A(13,14,22) 120.1773 120.3535 121.4155 estimate D2E/DX2 ! ! A48 A(15,14,22) 119.6481 118.3129 124.0901 estimate D2E/DX2 ! ! A49 A(10,15,14) 118.5759 121.3336 114.4943 estimate D2E/DX2 ! ! A50 A(10,15,23) 120.1775 120.3535 121.4155 estimate D2E/DX2 ! ! A51 A(14,15,23) 119.6475 118.3129 124.0901 estimate D2E/DX2 ! ! A52 A(7,18,11) 98.1514 97.9571 76.0527 estimate D2E/DX2 ! ! A53 A(6,20,12) 97.7022 96.8976 76.0527 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0004 0.0 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -149.8802 180.0 117.0213 estimate D2E/DX2 ! ! D3 D(5,1,2,13) 100.905 101.1545 -120.7582 estimate D2E/DX2 ! ! D4 D(6,1,2,3) 149.8809 180.0 -117.0213 estimate D2E/DX2 ! ! D5 D(6,1,2,7) 0.0003 0.0 0.0 estimate D2E/DX2 ! ! D6 D(6,1,2,13) -109.2145 -78.8455 122.2205 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -102.1401 -100.4894 120.7582 estimate D2E/DX2 ! ! D8 D(10,1,2,7) 107.9793 79.5106 -122.2205 estimate D2E/DX2 ! ! D9 D(10,1,2,13) -1.2355 0.6651 0.0 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -4.2667 0.0 -0.7991 estimate D2E/DX2 ! ! D11 D(2,1,5,9) 176.9699 180.0 178.9392 estimate D2E/DX2 ! ! D12 D(6,1,5,4) -156.6847 -180.0 119.6367 estimate D2E/DX2 ! ! D13 D(6,1,5,9) 24.5518 0.0 -60.6251 estimate D2E/DX2 ! ! D14 D(10,1,5,4) 46.5371 47.9079 -119.7555 estimate D2E/DX2 ! ! D15 D(10,1,5,9) -132.2264 -132.0921 59.9828 estimate D2E/DX2 ! ! D16 D(2,1,6,20) 82.3303 46.4311 -48.7945 estimate D2E/DX2 ! ! D17 D(5,1,6,20) -130.9789 -133.5689 -163.7334 estimate D2E/DX2 ! ! D18 D(2,1,10,11) -119.0883 -114.8099 61.6435 estimate D2E/DX2 ! ! D19 D(2,1,10,15) 120.5481 107.683 -54.3805 estimate D2E/DX2 ! ! D20 D(2,1,10,16) -0.0197 2.0251 -177.6164 estimate D2E/DX2 ! ! D21 D(5,1,10,11) 145.6195 149.1551 177.4333 estimate D2E/DX2 ! ! D22 D(5,1,10,15) 25.2559 11.6479 61.4093 estimate D2E/DX2 ! ! D23 D(5,1,10,16) -95.3119 -94.0099 -61.8266 estimate D2E/DX2 ! ! D24 D(6,1,10,11) -9.3628 11.3644 -62.7369 estimate D2E/DX2 ! ! D25 D(6,1,10,15) -129.7265 -126.1427 -178.7609 estimate D2E/DX2 ! ! D26 D(6,1,10,16) 109.7057 128.1994 58.0032 estimate D2E/DX2 ! ! D27 D(1,2,3,4) 4.266 0.0 0.7991 estimate D2E/DX2 ! ! D28 D(1,2,3,8) -176.9705 180.0 -178.9392 estimate D2E/DX2 ! ! D29 D(7,2,3,4) 156.6848 -180.0 -119.6367 estimate D2E/DX2 ! ! D30 D(7,2,3,8) -24.5517 0.0 60.6251 estimate D2E/DX2 ! ! D31 D(13,2,3,4) -43.8122 -46.9313 119.7555 estimate D2E/DX2 ! ! D32 D(13,2,3,8) 134.9513 133.0687 -59.9828 estimate D2E/DX2 ! ! D33 D(1,2,7,18) -78.2811 -46.2439 48.7945 estimate D2E/DX2 ! ! D34 D(3,2,7,18) 135.0273 133.7561 163.7334 estimate D2E/DX2 ! ! D35 D(1,2,13,12) 116.7185 115.8306 -61.6435 estimate D2E/DX2 ! ! D36 D(1,2,13,14) -122.7341 -106.0526 54.3805 estimate D2E/DX2 ! ! D37 D(1,2,13,21) -2.6061 -0.6747 177.6164 estimate D2E/DX2 ! ! D38 D(3,2,13,12) -148.0757 -148.9461 -177.4333 estimate D2E/DX2 ! ! D39 D(3,2,13,14) -27.5283 -10.8293 -61.4093 estimate D2E/DX2 ! ! D40 D(3,2,13,21) 92.5998 94.5487 61.8266 estimate D2E/DX2 ! ! D41 D(7,2,13,12) 9.3673 -10.4174 62.7369 estimate D2E/DX2 ! ! D42 D(7,2,13,14) 129.9148 127.6994 178.7609 estimate D2E/DX2 ! ! D43 D(7,2,13,21) -109.9572 -126.9227 -58.0032 estimate D2E/DX2 ! ! D44 D(2,3,4,5) -7.0101 0.0 -1.3741 estimate D2E/DX2 ! ! D45 D(8,3,4,5) 174.0936 180.0 178.386 estimate D2E/DX2 ! ! D46 D(3,4,5,1) 7.0104 0.0 1.3741 estimate D2E/DX2 ! ! D47 D(3,4,5,9) -174.0932 180.0 -178.386 estimate D2E/DX2 ! ! D48 D(1,6,20,12) 14.946 37.0335 -32.762 estimate D2E/DX2 ! ! D49 D(2,7,18,11) -16.8416 -36.5007 32.762 estimate D2E/DX2 ! ! D50 D(1,10,11,12) -44.9069 -45.1034 -61.4532 estimate D2E/DX2 ! ! D51 D(1,10,11,17) -164.6901 -168.6595 177.1522 estimate D2E/DX2 ! ! D52 D(1,10,11,18) 81.1861 78.4527 60.393 estimate D2E/DX2 ! ! D53 D(15,10,11,12) 33.6759 0.0 54.6456 estimate D2E/DX2 ! ! D54 D(15,10,11,17) -86.1072 -123.5561 -66.7491 estimate D2E/DX2 ! ! D55 D(15,10,11,18) 159.769 123.5561 176.4918 estimate D2E/DX2 ! ! D56 D(16,10,11,12) -171.2017 180.0 179.0084 estimate D2E/DX2 ! ! D57 D(16,10,11,17) 69.0151 56.4439 57.6137 estimate D2E/DX2 ! ! D58 D(16,10,11,18) -45.1087 -56.4439 -59.1454 estimate D2E/DX2 ! ! D59 D(1,10,15,14) 45.2869 52.476 57.2114 estimate D2E/DX2 ! ! D60 D(1,10,15,23) -120.2499 -127.524 -122.9188 estimate D2E/DX2 ! ! D61 D(11,10,15,14) -35.5919 0.0 -57.6688 estimate D2E/DX2 ! ! D62 D(11,10,15,23) 158.8714 180.0 122.2009 estimate D2E/DX2 ! ! D63 D(16,10,15,14) 170.1702 180.0 178.6344 estimate D2E/DX2 ! ! D64 D(16,10,15,23) 4.6335 0.0 -1.4958 estimate D2E/DX2 ! ! D65 D(10,11,12,13) 0.0131 0.0 0.0 estimate D2E/DX2 ! ! D66 D(10,11,12,19) -118.1552 -122.7473 -120.3269 estimate D2E/DX2 ! ! D67 D(10,11,12,20) 125.6424 122.7473 121.0087 estimate D2E/DX2 ! ! D68 D(17,11,12,13) 118.1854 122.7473 120.3269 estimate D2E/DX2 ! ! D69 D(17,11,12,19) 0.0171 0.0 0.0 estimate D2E/DX2 ! ! D70 D(17,11,12,20) -116.1853 -114.5055 -118.6644 estimate D2E/DX2 ! ! D71 D(18,11,12,13) -125.6105 -122.7473 -121.0087 estimate D2E/DX2 ! ! D72 D(18,11,12,19) 116.2213 114.5055 118.6644 estimate D2E/DX2 ! ! D73 D(18,11,12,20) 0.0188 0.0 0.0 estimate D2E/DX2 ! ! D74 D(10,11,18,7) -34.9435 -32.1909 -72.69 estimate D2E/DX2 ! ! D75 D(12,11,18,7) 91.7945 94.7238 48.2781 estimate D2E/DX2 ! ! D76 D(17,11,18,7) -149.7111 -147.4942 169.2412 estimate D2E/DX2 ! ! D77 D(11,12,13,2) 43.6896 44.4159 61.4532 estimate D2E/DX2 ! ! D78 D(11,12,13,14) -33.6942 0.0 -54.6456 estimate D2E/DX2 ! ! D79 D(11,12,13,21) 171.1894 180.0 -179.0084 estimate D2E/DX2 ! ! D80 D(19,12,13,2) 163.4716 167.972 -177.1522 estimate D2E/DX2 ! ! D81 D(19,12,13,14) 86.0878 123.5561 66.7491 estimate D2E/DX2 ! ! D82 D(19,12,13,21) -69.0286 -56.4439 -57.6137 estimate D2E/DX2 ! ! D83 D(20,12,13,2) -82.4062 -79.1402 -60.393 estimate D2E/DX2 ! ! D84 D(20,12,13,14) -159.79 -123.5561 -176.4918 estimate D2E/DX2 ! ! D85 D(20,12,13,21) 45.0936 56.4439 59.1454 estimate D2E/DX2 ! ! D86 D(11,12,20,6) -89.2414 -93.4335 -48.2781 estimate D2E/DX2 ! ! D87 D(13,12,20,6) 37.5011 33.4812 72.69 estimate D2E/DX2 ! ! D88 D(19,12,20,6) 152.2649 148.7845 -169.2412 estimate D2E/DX2 ! ! D89 D(2,13,14,15) -44.5782 -51.4769 -57.2114 estimate D2E/DX2 ! ! D90 D(2,13,14,22) 120.9588 128.5231 122.9188 estimate D2E/DX2 ! ! D91 D(12,13,14,15) 35.592 0.0 57.6688 estimate D2E/DX2 ! ! D92 D(12,13,14,22) -158.8711 -180.0 -122.2009 estimate D2E/DX2 ! ! D93 D(21,13,14,15) -170.176 -180.0 -178.6344 estimate D2E/DX2 ! ! D94 D(21,13,14,22) -4.639 0.0 1.4958 estimate D2E/DX2 ! ! D95 D(13,14,15,10) 0.0037 0.0 0.0 estimate D2E/DX2 ! ! D96 D(13,14,15,23) 165.6189 180.0 -179.8658 estimate D2E/DX2 ! ! D97 D(22,14,15,10) -165.6116 180.0 179.8658 estimate D2E/DX2 ! ! D98 D(22,14,15,23) 0.0036 0.0 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 0.211109 -0.727876 -0.923277 2 6 0 0.211998 0.669712 -0.952874 3 6 0 -0.294803 1.081673 -2.280329 4 8 0 -0.678318 -0.071645 -2.975487 5 6 0 -0.296243 -1.195000 -2.232124 6 1 0 0.887962 -1.357345 -0.364440 7 1 0 0.889663 1.321426 -0.421176 8 8 0 -0.418784 2.175884 -2.762484 9 8 0 -0.421630 -2.308468 -2.667571 10 6 0 -1.638811 1.289935 0.244595 11 6 0 -1.262933 0.702106 1.588828 12 6 0 -1.262839 -0.856280 1.589050 13 6 0 -1.638335 -1.444587 0.244913 14 6 0 -2.560962 -0.779293 -0.556452 15 6 0 -2.561225 0.624153 -0.556578 16 1 0 -1.512905 2.365037 0.140308 17 1 0 -2.011322 1.063523 2.306284 18 1 0 -0.308120 1.106271 1.936338 19 1 0 -2.011396 -1.217593 2.306383 20 1 0 -0.308070 -1.260208 1.936997 21 1 0 -1.512078 -2.519673 0.140901 22 1 0 -3.098144 -1.317517 -1.334165 23 1 0 -3.098662 1.162028 -1.334360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397902 0.000000 3 C 2.317759 1.479424 0.000000 4 O 2.330942 2.330931 1.400168 0.000000 5 C 1.479422 2.317744 2.277183 1.400178 0.000000 6 H 1.080120 2.216335 3.319393 3.305121 2.217417 7 H 2.216344 1.080122 2.217406 3.305105 3.319382 8 O 3.494463 2.437443 1.202141 2.272469 3.414551 9 O 2.437456 3.494456 3.414541 2.272460 1.202143 10 C 2.976187 2.290000 2.867921 3.625655 3.756531 11 C 3.244737 2.938829 4.006460 4.666202 4.374148 12 C 2.915612 3.311370 4.434506 4.668224 3.956059 13 C 2.301909 3.054289 3.816270 3.630093 2.828288 14 C 2.796709 3.153739 3.401532 3.145925 2.847743 15 C 3.106169 2.801765 2.883975 3.143341 3.353642 16 H 3.697236 2.654141 2.998380 4.042541 4.447759 17 H 4.310264 3.964889 4.897324 5.564406 5.351594 18 H 3.436727 2.967937 4.216760 5.064638 4.761518 19 H 3.950956 4.373574 5.410290 5.566726 4.851835 20 H 2.955349 3.513746 4.823942 5.067767 4.169647 21 H 2.704142 3.786945 4.507084 4.049675 2.977291 22 H 3.386394 3.879626 3.809207 3.178316 2.944825 23 H 3.833447 3.368735 2.960227 3.173848 3.770294 6 7 8 9 10 6 H 0.000000 7 H 2.679372 0.000000 8 O 4.465636 2.814934 0.000000 9 O 2.814974 4.465636 4.485357 0.000000 10 C 3.709932 2.614847 3.363911 4.786517 0.000000 11 C 3.561312 3.009542 4.671030 5.280935 1.514526 12 C 2.948412 3.662878 5.370502 4.575511 2.560303 13 C 2.600212 3.805953 4.862052 3.272495 2.734522 14 C 3.502298 4.042046 4.264807 3.372231 2.402861 15 C 3.982480 3.523230 3.444408 4.199336 1.391399 16 H 4.458145 2.678940 3.107906 5.560280 1.087461 17 H 4.625929 3.990146 5.428253 6.215840 2.107270 18 H 3.576813 2.653083 4.820295 5.733175 2.160200 19 H 3.944503 4.722535 6.304404 5.334565 3.267642 20 H 2.595484 3.695995 5.822723 4.723747 3.337413 21 H 2.714143 4.564902 5.627894 3.020132 3.813126 22 H 4.102560 4.868282 4.628490 3.150188 3.379488 23 H 4.814682 4.094637 3.201436 4.581298 2.154211 11 12 13 14 15 11 C 0.000000 12 C 1.558386 0.000000 13 C 2.560337 1.514532 0.000000 14 C 2.912327 2.508830 1.391417 0.000000 15 C 2.508865 2.912251 2.402873 1.403446 0.000000 16 H 2.219467 3.540942 3.813123 3.386844 2.148325 17 H 1.097931 2.181810 3.267872 3.448671 2.948121 18 H 1.093517 2.209910 3.337254 3.852876 3.394635 19 H 2.181817 1.097930 2.107216 2.947873 3.448316 20 H 2.209901 1.093530 2.160266 3.394715 3.852978 21 H 3.540964 2.219489 1.087460 2.148344 3.386861 22 H 3.998845 3.482279 2.154223 1.087698 2.159399 23 H 3.482306 3.998767 3.379512 2.159396 1.087701 16 17 18 19 20 16 H 0.000000 17 H 2.575618 0.000000 18 H 2.502343 1.743440 0.000000 19 H 4.216113 2.281116 2.904897 0.000000 20 H 4.221625 2.904680 2.366479 1.743440 0.000000 21 H 4.884710 4.216328 4.221443 2.575664 2.502369 22 H 4.271798 4.483682 4.935096 3.800605 4.299802 23 H 2.477196 3.800829 4.299732 4.483275 4.935221 21 22 23 21 H 0.000000 22 H 2.477217 0.000000 23 H 4.271834 2.479545 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.362236 0.671975 -1.114641 2 6 0 0.436034 -0.723923 -1.102384 3 6 0 1.553472 -1.097273 -0.207601 4 8 0 2.057539 0.074660 0.369424 5 6 0 1.433266 1.176647 -0.227572 6 1 0 0.020761 1.288383 -1.933235 7 1 0 0.162216 -1.387149 -1.909738 8 8 0 2.008671 -2.176513 0.062916 9 8 0 1.771933 2.302420 0.023601 10 6 0 -1.255629 -1.395561 0.287321 11 6 0 -2.435329 -0.847940 -0.488699 12 6 0 -2.486136 0.709611 -0.493227 13 6 0 -1.344615 1.337500 0.279102 14 6 0 -0.847776 0.691164 1.406685 15 6 0 -0.802146 -0.711534 1.410910 16 1 0 -1.082565 -2.465847 0.202997 17 1 0 -3.337390 -1.237494 0.001185 18 1 0 -2.456224 -1.255845 -1.503074 19 1 0 -3.411610 1.042405 -0.005172 20 1 0 -2.533711 1.109355 -1.509962 21 1 0 -1.241554 2.416253 0.188331 22 1 0 -0.292952 1.249813 2.157131 23 1 0 -0.212379 -1.228411 2.164637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370247 0.8577268 0.6491604 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.2068450682 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.42D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680554225 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0092 ********************************************************************** 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20182 -19.14434 -19.14255 -10.32270 -10.32164 Alpha occ. eigenvalues -- -10.23180 -10.23144 -10.22496 -10.22352 -10.21663 Alpha occ. eigenvalues -- -10.21638 -10.20876 -10.20783 -1.12071 -1.05514 Alpha occ. eigenvalues -- -1.01690 -0.87161 -0.81476 -0.77083 -0.76946 Alpha occ. eigenvalues -- -0.68269 -0.64019 -0.62207 -0.61426 -0.57109 Alpha occ. eigenvalues -- -0.53375 -0.50341 -0.49562 -0.48685 -0.47091 Alpha occ. eigenvalues -- -0.45816 -0.44394 -0.43634 -0.43520 -0.42385 Alpha occ. eigenvalues -- -0.41984 -0.39828 -0.39024 -0.38258 -0.36361 Alpha occ. eigenvalues -- -0.35692 -0.34307 -0.31511 -0.29592 -0.27059 Alpha occ. eigenvalues -- -0.26422 -0.24084 Alpha virt. eigenvalues -- -0.06632 -0.05461 0.01585 0.05314 0.06133 Alpha virt. eigenvalues -- 0.09655 0.10566 0.10838 0.11956 0.13732 Alpha virt. eigenvalues -- 0.14029 0.14875 0.16895 0.17421 0.17881 Alpha virt. eigenvalues -- 0.19900 0.21455 0.21512 0.22322 0.25097 Alpha virt. eigenvalues -- 0.27325 0.27651 0.30972 0.32443 0.38848 Alpha virt. eigenvalues -- 0.39960 0.42153 0.44082 0.46189 0.46606 Alpha virt. eigenvalues -- 0.48540 0.50241 0.51690 0.54252 0.54386 Alpha virt. eigenvalues -- 0.55693 0.56958 0.57159 0.59747 0.61088 Alpha virt. eigenvalues -- 0.61562 0.63731 0.64066 0.65749 0.68127 Alpha virt. eigenvalues -- 0.70446 0.71314 0.72713 0.75177 0.77340 Alpha virt. eigenvalues -- 0.77435 0.79003 0.81491 0.81902 0.82686 Alpha virt. eigenvalues -- 0.83048 0.83779 0.84284 0.85611 0.85991 Alpha virt. eigenvalues -- 0.86057 0.87854 0.89273 0.90358 0.92814 Alpha virt. eigenvalues -- 0.93779 0.94255 0.97728 1.00286 1.02721 Alpha virt. eigenvalues -- 1.03625 1.04551 1.07003 1.07909 1.08361 Alpha virt. eigenvalues -- 1.14612 1.17494 1.17769 1.18476 1.21249 Alpha virt. eigenvalues -- 1.24012 1.33244 1.35403 1.36927 1.38513 Alpha virt. eigenvalues -- 1.40700 1.40973 1.43787 1.44623 1.48900 Alpha virt. eigenvalues -- 1.50310 1.53124 1.54288 1.61548 1.63325 Alpha virt. eigenvalues -- 1.67010 1.69322 1.72384 1.73518 1.76864 Alpha virt. eigenvalues -- 1.77865 1.78564 1.79780 1.80545 1.82489 Alpha virt. eigenvalues -- 1.83264 1.85635 1.86129 1.86856 1.89374 Alpha virt. eigenvalues -- 1.92124 1.94725 1.96248 1.98968 2.01661 Alpha virt. eigenvalues -- 2.03727 2.04395 2.07152 2.07770 2.08839 Alpha virt. eigenvalues -- 2.15025 2.15965 2.22657 2.23230 2.25935 Alpha virt. eigenvalues -- 2.27603 2.29411 2.29538 2.31184 2.36726 Alpha virt. eigenvalues -- 2.37281 2.38780 2.42451 2.42850 2.46847 Alpha virt. eigenvalues -- 2.51725 2.57481 2.58028 2.62455 2.64529 Alpha virt. eigenvalues -- 2.65961 2.67573 2.67856 2.69452 2.70562 Alpha virt. eigenvalues -- 2.73359 2.82175 2.82725 2.89568 2.91680 Alpha virt. eigenvalues -- 2.99849 3.03154 3.08505 3.15002 3.23872 Alpha virt. eigenvalues -- 4.06003 4.10919 4.11203 4.17698 4.26762 Alpha virt. eigenvalues -- 4.37333 4.39921 4.41702 4.52994 4.54728 Alpha virt. eigenvalues -- 4.58025 4.74394 4.93992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.395140 0.362970 -0.030760 -0.098686 0.330037 0.357149 2 C 0.362970 5.395342 0.327858 -0.097531 -0.030670 -0.029774 3 C -0.030760 0.327858 4.312537 0.211860 -0.024789 0.003678 4 O -0.098686 -0.097531 0.211860 8.364652 0.211745 0.002619 5 C 0.330037 -0.030670 -0.024789 0.211745 4.313832 -0.027080 6 H 0.357149 -0.029774 0.003678 0.002619 -0.027080 0.525442 7 H -0.029880 0.358306 -0.027604 0.002631 0.003696 -0.002464 8 O 0.003782 -0.074738 0.607359 -0.065434 -0.000011 -0.000037 9 O -0.075285 0.003778 0.000065 -0.065256 0.604468 0.000343 10 C -0.019422 0.097409 -0.007158 -0.002269 0.000378 0.000744 11 C -0.008412 -0.009877 0.000739 -0.000007 0.000112 -0.000197 12 C -0.010400 -0.006905 0.000095 -0.000009 0.000670 -0.002183 13 C 0.098518 -0.017444 0.000589 -0.002142 -0.007094 -0.006419 14 C -0.001540 -0.031581 -0.001288 0.003465 -0.004153 0.000138 15 C -0.034471 -0.003490 -0.003439 0.004194 -0.002089 0.000685 16 H 0.001442 -0.013501 -0.000373 0.000067 -0.000021 -0.000040 17 H 0.000134 0.001663 -0.000019 0.000000 0.000001 0.000011 18 H 0.001342 -0.003176 0.000146 0.000001 -0.000008 -0.000163 19 H 0.001788 0.000106 0.000002 0.000000 -0.000018 0.000033 20 H -0.003660 0.001140 -0.000011 0.000001 0.000165 0.002817 21 H -0.012614 0.001208 -0.000023 0.000087 -0.000277 -0.000056 22 H 0.000503 -0.000019 -0.000100 -0.000616 0.002373 -0.000074 23 H -0.000090 0.000376 0.002580 -0.000592 -0.000076 0.000006 7 8 9 10 11 12 1 C -0.029880 0.003782 -0.075285 -0.019422 -0.008412 -0.010400 2 C 0.358306 -0.074738 0.003778 0.097409 -0.009877 -0.006905 3 C -0.027604 0.607359 0.000065 -0.007158 0.000739 0.000095 4 O 0.002631 -0.065434 -0.065256 -0.002269 -0.000007 -0.000009 5 C 0.003696 -0.000011 0.604468 0.000378 0.000112 0.000670 6 H -0.002464 -0.000037 0.000343 0.000744 -0.000197 -0.002183 7 H 0.524583 0.000387 -0.000037 -0.006041 -0.001936 -0.000195 8 O 0.000387 7.991028 -0.000029 -0.002398 0.000085 0.000000 9 O -0.000037 -0.000029 7.998753 0.000035 -0.000001 0.000134 10 C -0.006041 -0.002398 0.000035 4.979366 0.372749 -0.031968 11 C -0.001936 0.000085 -0.000001 0.372749 5.059685 0.325831 12 C -0.000195 0.000000 0.000134 -0.031968 0.325831 5.059144 13 C 0.000590 0.000024 -0.003068 -0.020524 -0.031974 0.372456 14 C 0.000486 0.000210 -0.003941 -0.042297 -0.028970 -0.030962 15 C 0.000280 -0.003344 0.000214 0.545527 -0.030556 -0.028987 16 H -0.000399 0.002851 0.000000 0.364668 -0.046244 0.004750 17 H 0.000022 -0.000002 0.000000 -0.035488 0.375487 -0.031923 18 H 0.002526 0.000003 0.000000 -0.031859 0.363537 -0.028692 19 H 0.000008 0.000000 -0.000002 0.001783 -0.032385 0.374747 20 H -0.000122 0.000000 0.000005 0.001242 -0.028601 0.364268 21 H -0.000028 0.000000 0.003432 0.000177 0.004733 -0.045897 22 H 0.000005 0.000002 0.000849 0.005472 -0.000086 0.005053 23 H -0.000068 0.000709 0.000003 -0.046880 0.005070 -0.000079 13 14 15 16 17 18 1 C 0.098518 -0.001540 -0.034471 0.001442 0.000134 0.001342 2 C -0.017444 -0.031581 -0.003490 -0.013501 0.001663 -0.003176 3 C 0.000589 -0.001288 -0.003439 -0.000373 -0.000019 0.000146 4 O -0.002142 0.003465 0.004194 0.000067 0.000000 0.000001 5 C -0.007094 -0.004153 -0.002089 -0.000021 0.000001 -0.000008 6 H -0.006419 0.000138 0.000685 -0.000040 0.000011 -0.000163 7 H 0.000590 0.000486 0.000280 -0.000399 0.000022 0.002526 8 O 0.000024 0.000210 -0.003344 0.002851 -0.000002 0.000003 9 O -0.003068 -0.003941 0.000214 0.000000 0.000000 0.000000 10 C -0.020524 -0.042297 0.545527 0.364668 -0.035488 -0.031859 11 C -0.031974 -0.028970 -0.030556 -0.046244 0.375487 0.363537 12 C 0.372456 -0.030962 -0.028987 0.004750 -0.031923 -0.028692 13 C 4.980826 0.544511 -0.043310 0.000194 0.001651 0.001288 14 C 0.544511 4.914391 0.507155 0.006723 0.001661 0.000714 15 C -0.043310 0.507155 4.917825 -0.038559 -0.006322 0.003611 16 H 0.000194 0.006723 -0.038559 0.559888 -0.000639 -0.001360 17 H 0.001651 0.001661 -0.006322 -0.000639 0.570019 -0.038278 18 H 0.001288 0.000714 0.003611 -0.001360 -0.038278 0.583304 19 H -0.035701 -0.006373 0.001670 -0.000095 -0.011796 0.004252 20 H -0.032230 0.003588 0.000737 -0.000138 0.004203 -0.009122 21 H 0.364282 -0.038027 0.006678 -0.000004 -0.000096 -0.000136 22 H -0.046867 0.372787 -0.045380 -0.000117 -0.000001 0.000012 23 H 0.005479 -0.045364 0.372786 -0.006358 -0.000110 -0.000145 19 20 21 22 23 1 C 0.001788 -0.003660 -0.012614 0.000503 -0.000090 2 C 0.000106 0.001140 0.001208 -0.000019 0.000376 3 C 0.000002 -0.000011 -0.000023 -0.000100 0.002580 4 O 0.000000 0.000001 0.000087 -0.000616 -0.000592 5 C -0.000018 0.000165 -0.000277 0.002373 -0.000076 6 H 0.000033 0.002817 -0.000056 -0.000074 0.000006 7 H 0.000008 -0.000122 -0.000028 0.000005 -0.000068 8 O 0.000000 0.000000 0.000000 0.000002 0.000709 9 O -0.000002 0.000005 0.003432 0.000849 0.000003 10 C 0.001783 0.001242 0.000177 0.005472 -0.046880 11 C -0.032385 -0.028601 0.004733 -0.000086 0.005070 12 C 0.374747 0.364268 -0.045897 0.005053 -0.000079 13 C -0.035701 -0.032230 0.364282 -0.046867 0.005479 14 C -0.006373 0.003588 -0.038027 0.372787 -0.045364 15 C 0.001670 0.000737 0.006678 -0.045380 0.372786 16 H -0.000095 -0.000138 -0.000004 -0.000117 -0.006358 17 H -0.011796 0.004203 -0.000096 -0.000001 -0.000110 18 H 0.004252 -0.009122 -0.000136 0.000012 -0.000145 19 H 0.572808 -0.038653 -0.000639 -0.000109 -0.000002 20 H -0.038653 0.583626 -0.001371 -0.000144 0.000012 21 H -0.000639 -0.001371 0.557005 -0.006308 -0.000117 22 H -0.000109 -0.000144 -0.006308 0.550648 -0.006052 23 H -0.000002 0.000012 -0.000117 -0.006052 0.552046 Mulliken charges: 1 1 C -0.227584 2 C -0.231451 3 C 0.628057 4 O -0.468780 5 C 0.628808 6 H 0.174820 7 H 0.175255 8 O -0.460450 9 O -0.464460 10 C -0.123245 11 C -0.288781 12 C -0.288949 13 C -0.123637 14 C -0.121333 15 C -0.121416 16 H 0.167267 17 H 0.169821 18 H 0.152204 19 H 0.168577 20 H 0.152249 21 H 0.167992 22 H 0.168169 23 H 0.166868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052764 2 C -0.056196 3 C 0.628057 4 O -0.468780 5 C 0.628808 8 O -0.460450 9 O -0.464460 10 C 0.044022 11 C 0.033243 12 C 0.031877 13 C 0.044355 14 C 0.046836 15 C 0.045452 Electronic spatial extent (au): = 1908.0265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8394 Y= -0.2550 Z= -1.6912 Tot= 6.0847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.1192 YY= -82.1809 ZZ= -69.2367 XY= 0.1242 XZ= -0.9714 YZ= 0.2202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9403 YY= -5.0020 ZZ= 7.9422 XY= 0.1242 XZ= -0.9714 YZ= 0.2202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.9624 YYY= -2.8485 ZZZ= -0.2776 XYY= -27.3055 XXY= 2.2626 XXZ= -9.0565 XZZ= 8.4847 YZZ= 0.2436 YYZ= -1.9887 XYZ= 0.1072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1262.6543 YYYY= -847.5310 ZZZZ= -360.7282 XXXY= 6.9874 XXXZ= -6.7761 YYYX= -2.5970 YYYZ= 1.3277 ZZZX= 16.2766 ZZZY= 0.6395 XXYY= -389.1879 XXZZ= -278.8034 YYZZ= -181.1322 XXYZ= 0.2717 YYXZ= 0.2983 ZZXY= -0.9908 N-N= 8.152068450682D+02 E-N=-3.057869560318D+03 KE= 6.071003192110D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003237955 0.003741239 -0.004367584 2 6 -0.000460722 -0.008375823 0.000058501 3 6 -0.001550882 0.002675197 -0.001494327 4 8 0.001010706 0.000519669 0.004503895 5 6 0.000627396 -0.003118281 -0.000991050 6 1 -0.001171570 -0.001287193 0.003355320 7 1 -0.001724838 0.001579447 0.004008318 8 8 0.001298202 0.000413086 -0.000429456 9 8 0.001203035 -0.000743672 -0.001284628 10 6 -0.001481177 0.001539608 -0.000534805 11 6 0.001408750 -0.001031120 -0.002361889 12 6 0.000492563 0.000783076 -0.001670503 13 6 -0.000741474 0.002049138 0.001131640 14 6 -0.002545422 -0.000565169 0.001189846 15 6 -0.003108559 0.001479130 0.001291513 16 1 -0.001223869 -0.000025762 -0.000882961 17 1 -0.000015248 0.000220661 -0.000020668 18 1 0.001824851 -0.000319706 -0.000635300 19 1 -0.000050391 -0.000110109 0.000320349 20 1 0.001714275 0.000248230 -0.000617574 21 1 0.000131372 0.000322043 -0.001807742 22 1 0.000557044 0.000356404 0.000640058 23 1 0.000568004 -0.000350094 0.000599049 ------------------------------------------------------------------- Cartesian Forces: Max 0.008375823 RMS 0.001939301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003957915 RMS 0.000983910 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00727 0.00940 0.01156 0.01175 0.01402 Eigenvalues --- 0.01608 0.01663 0.01865 0.02161 0.02242 Eigenvalues --- 0.02385 0.02481 0.02579 0.02869 0.02880 Eigenvalues --- 0.02904 0.03436 0.03829 0.03930 0.04248 Eigenvalues --- 0.04612 0.05141 0.05203 0.05366 0.06181 Eigenvalues --- 0.06247 0.06635 0.07134 0.08433 0.08984 Eigenvalues --- 0.10457 0.12857 0.13663 0.14979 0.15587 Eigenvalues --- 0.15658 0.19122 0.22128 0.23931 0.24993 Eigenvalues --- 0.24993 0.25920 0.28249 0.31775 0.32383 Eigenvalues --- 0.32622 0.32698 0.33912 0.33912 0.34286 Eigenvalues --- 0.35080 0.35080 0.35108 0.35108 0.35125 Eigenvalues --- 0.35467 0.39026 0.41769 0.43688 0.44263 Eigenvalues --- 0.46374 1.03753 1.037541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D49 D48 R13 D33 D17 1 0.23263 0.19858 0.17605 -0.17408 -0.16303 D34 D43 D74 D16 D37 1 -0.16047 0.15371 -0.14635 -0.14428 0.14093 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03958 0.03958 -0.00193 0.02869 2 R2 0.01344 0.01344 0.00016 0.00940 3 R3 -0.00197 -0.00197 0.00089 0.01156 4 R4 -0.09524 -0.09524 -0.00012 0.01175 5 R5 -0.00536 -0.00536 0.00069 0.01402 6 R6 -0.00008 -0.00008 -0.00027 0.01608 7 R7 -0.08779 -0.08779 0.00003 0.01663 8 R8 -0.01932 -0.01932 -0.00095 0.01865 9 R9 0.00153 0.00153 0.00000 0.02161 10 R10 -0.00518 -0.00518 -0.00005 0.02242 11 R11 0.00153 0.00153 0.00019 0.02385 12 R12 0.37408 0.37408 -0.00003 0.02481 13 R13 0.42528 0.42528 0.00097 0.02579 14 R14 0.00787 0.00787 0.00007 0.00727 15 R15 0.04547 0.04547 0.00051 0.02880 16 R16 -0.00003 -0.00003 -0.00257 0.02904 17 R17 -0.01433 -0.01433 -0.00034 0.03436 18 R18 -0.00103 -0.00103 0.00052 0.03829 19 R19 -0.00959 -0.00959 -0.00142 0.03930 20 R20 0.00673 0.00673 -0.00069 0.04248 21 R21 -0.00103 -0.00103 0.00011 0.04612 22 R22 -0.01138 -0.01138 0.00160 0.05141 23 R23 0.03584 0.03584 -0.00001 0.05203 24 R24 -0.00003 -0.00003 -0.00077 0.05366 25 R25 -0.02691 -0.02691 0.00088 0.06181 26 R26 -0.00010 -0.00010 0.00017 0.06247 27 R27 -0.00009 -0.00009 0.00063 0.06635 28 A1 -0.04945 -0.04945 -0.00033 0.07134 29 A2 0.00106 0.00106 -0.00166 0.08433 30 A3 -0.00419 -0.00419 0.00019 0.08984 31 A4 -0.01343 -0.01343 0.00120 0.10457 32 A5 0.00395 0.00395 0.00138 0.12857 33 A6 0.05822 0.05822 0.00033 0.13663 34 A7 0.01505 0.01505 -0.00017 0.14979 35 A8 -0.07211 -0.07211 -0.00002 0.15587 36 A9 0.00763 0.00763 -0.00018 0.15658 37 A10 -0.01077 -0.01077 -0.00008 0.19122 38 A11 -0.00380 -0.00380 -0.00360 0.22128 39 A12 0.06073 0.06073 0.00082 0.23931 40 A13 0.00783 0.00783 0.00038 0.24993 41 A14 -0.00158 -0.00158 0.00000 0.24993 42 A15 -0.00567 -0.00567 0.00061 0.25920 43 A16 -0.01943 -0.01943 0.00062 0.28249 44 A17 0.03506 0.03506 -0.00039 0.31775 45 A18 -0.01517 -0.01517 -0.00021 0.32383 46 A19 -0.01970 -0.01970 0.00011 0.32622 47 A20 -0.09587 -0.09587 -0.00005 0.32698 48 A21 -0.09943 -0.09943 0.00012 0.33912 49 A22 0.05514 0.05514 0.00008 0.33912 50 A23 0.08919 0.08919 -0.00003 0.34286 51 A24 -0.03680 -0.03680 -0.00044 0.35080 52 A25 -0.03031 -0.03031 -0.00046 0.35080 53 A26 -0.02478 -0.02478 -0.00004 0.35108 54 A27 0.00304 0.00304 -0.00007 0.35108 55 A28 -0.01576 -0.01576 0.00005 0.35125 56 A29 0.01460 0.01460 0.00129 0.35467 57 A30 -0.02047 -0.02047 0.00054 0.39026 58 A31 -0.00846 -0.00846 -0.00023 0.41769 59 A32 0.03239 0.03239 -0.00085 0.43688 60 A33 -0.00214 -0.00214 -0.00026 0.44263 61 A34 -0.04726 -0.04726 0.00026 0.46374 62 A35 0.00136 0.00136 0.00055 1.03753 63 A36 0.03055 0.03055 0.00005 1.03754 64 A37 0.01374 0.01374 0.000001000.00000 65 A38 0.01426 0.01426 0.000001000.00000 66 A39 -0.01119 -0.01119 0.000001000.00000 67 A40 0.08063 0.08063 0.000001000.00000 68 A41 0.06889 0.06889 0.000001000.00000 69 A42 -0.03871 -0.03871 0.000001000.00000 70 A43 -0.00404 -0.00404 0.000001000.00000 71 A44 -0.00784 -0.00784 0.000001000.00000 72 A45 -0.03752 -0.03752 0.000001000.00000 73 A46 -0.04533 -0.04533 0.000001000.00000 74 A47 0.01324 0.01324 0.000001000.00000 75 A48 0.02021 0.02021 0.000001000.00000 76 A49 -0.03560 -0.03560 0.000001000.00000 77 A50 0.00659 0.00659 0.000001000.00000 78 A51 0.01703 0.01703 0.000001000.00000 79 A52 -0.03876 -0.03876 0.000001000.00000 80 A53 -0.03467 -0.03467 0.000001000.00000 81 D1 0.00317 0.00317 0.000001000.00000 82 D2 0.13367 0.13367 0.000001000.00000 83 D3 -0.01536 -0.01536 0.000001000.00000 84 D4 -0.12434 -0.12434 0.000001000.00000 85 D5 0.00616 0.00616 0.000001000.00000 86 D6 -0.14286 -0.14286 0.000001000.00000 87 D7 -0.04388 -0.04388 0.000001000.00000 88 D8 0.08662 0.08662 0.000001000.00000 89 D9 -0.06240 -0.06240 0.000001000.00000 90 D10 -0.05023 -0.05023 0.000001000.00000 91 D11 -0.06005 -0.06005 0.000001000.00000 92 D12 0.06025 0.06025 0.000001000.00000 93 D13 0.05043 0.05043 0.000001000.00000 94 D14 -0.06547 -0.06547 0.000001000.00000 95 D15 -0.07529 -0.07529 0.000001000.00000 96 D16 0.13235 0.13235 0.000001000.00000 97 D17 -0.01725 -0.01725 0.000001000.00000 98 D18 -0.08957 -0.08957 0.000001000.00000 99 D19 -0.03295 -0.03295 0.000001000.00000 100 D20 -0.09072 -0.09072 0.000001000.00000 101 D21 -0.01686 -0.01686 0.000001000.00000 102 D22 0.03976 0.03976 0.000001000.00000 103 D23 -0.01801 -0.01801 0.000001000.00000 104 D24 -0.13067 -0.13067 0.000001000.00000 105 D25 -0.07405 -0.07405 0.000001000.00000 106 D26 -0.13182 -0.13182 0.000001000.00000 107 D27 0.04467 0.04467 0.000001000.00000 108 D28 0.07628 0.07628 0.000001000.00000 109 D29 -0.09745 -0.09745 0.000001000.00000 110 D30 -0.06583 -0.06583 0.000001000.00000 111 D31 0.03386 0.03386 0.000001000.00000 112 D32 0.06548 0.06548 0.000001000.00000 113 D33 -0.09433 -0.09433 0.000001000.00000 114 D34 0.04644 0.04644 0.000001000.00000 115 D35 -0.04356 -0.04356 0.000001000.00000 116 D36 -0.07789 -0.07789 0.000001000.00000 117 D37 -0.08350 -0.08350 0.000001000.00000 118 D38 -0.01639 -0.01639 0.000001000.00000 119 D39 -0.05072 -0.05072 0.000001000.00000 120 D40 -0.05633 -0.05633 0.000001000.00000 121 D41 0.10785 0.10785 0.000001000.00000 122 D42 0.07352 0.07352 0.000001000.00000 123 D43 0.06791 0.06791 0.000001000.00000 124 D44 -0.07508 -0.07508 0.000001000.00000 125 D45 -0.10334 -0.10334 0.000001000.00000 126 D46 0.07932 0.07932 0.000001000.00000 127 D47 0.08807 0.08807 0.000001000.00000 128 D48 -0.09700 -0.09700 0.000001000.00000 129 D49 0.08957 0.08957 0.000001000.00000 130 D50 0.02146 0.02146 0.000001000.00000 131 D51 0.03147 0.03147 0.000001000.00000 132 D52 0.03609 0.03609 0.000001000.00000 133 D53 0.16303 0.16303 0.000001000.00000 134 D54 0.17305 0.17305 0.000001000.00000 135 D55 0.17766 0.17766 0.000001000.00000 136 D56 0.03973 0.03973 0.000001000.00000 137 D57 0.04974 0.04974 0.000001000.00000 138 D58 0.05436 0.05436 0.000001000.00000 139 D59 -0.03887 -0.03887 0.000001000.00000 140 D60 0.01188 0.01188 0.000001000.00000 141 D61 -0.16317 -0.16317 0.000001000.00000 142 D62 -0.11243 -0.11243 0.000001000.00000 143 D63 -0.02815 -0.02815 0.000001000.00000 144 D64 0.02260 0.02260 0.000001000.00000 145 D65 -0.01102 -0.01102 0.000001000.00000 146 D66 0.00026 0.00026 0.000001000.00000 147 D67 -0.00472 -0.00472 0.000001000.00000 148 D68 -0.00817 -0.00817 0.000001000.00000 149 D69 0.00311 0.00311 0.000001000.00000 150 D70 -0.00187 -0.00187 0.000001000.00000 151 D71 0.00293 0.00293 0.000001000.00000 152 D72 0.01421 0.01421 0.000001000.00000 153 D73 0.00923 0.00923 0.000001000.00000 154 D74 0.00728 0.00728 0.000001000.00000 155 D75 -0.00458 -0.00458 0.000001000.00000 156 D76 0.00114 0.00114 0.000001000.00000 157 D77 -0.02650 -0.02650 0.000001000.00000 158 D78 -0.15521 -0.15521 0.000001000.00000 159 D79 -0.02786 -0.02786 0.000001000.00000 160 D80 -0.04331 -0.04331 0.000001000.00000 161 D81 -0.17201 -0.17201 0.000001000.00000 162 D82 -0.04466 -0.04466 0.000001000.00000 163 D83 -0.04192 -0.04192 0.000001000.00000 164 D84 -0.17063 -0.17063 0.000001000.00000 165 D85 -0.04327 -0.04327 0.000001000.00000 166 D86 0.02502 0.02502 0.000001000.00000 167 D87 -0.00287 -0.00287 0.000001000.00000 168 D88 0.01395 0.01395 0.000001000.00000 169 D89 0.02904 0.02904 0.000001000.00000 170 D90 -0.02089 -0.02089 0.000001000.00000 171 D91 0.16601 0.16601 0.000001000.00000 172 D92 0.11608 0.11608 0.000001000.00000 173 D93 0.04192 0.04192 0.000001000.00000 174 D94 -0.00801 -0.00801 0.000001000.00000 175 D95 0.00409 0.00409 0.000001000.00000 176 D96 -0.04787 -0.04787 0.000001000.00000 177 D97 0.05472 0.05472 0.000001000.00000 178 D98 0.00275 0.00275 0.000001000.00000 RFO step: Lambda0=2.881490553D-02 Lambda=-7.09648987D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.031 Iteration 1 RMS(Cart)= 0.02736163 RMS(Int)= 0.00073659 Iteration 2 RMS(Cart)= 0.00071222 RMS(Int)= 0.00040233 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00040233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64165 -0.00262 0.00000 0.01818 0.01839 2.66004 R2 2.79570 0.00012 0.00000 0.00621 0.00625 2.80196 R3 2.04113 0.00137 0.00000 -0.00086 -0.00090 2.04023 R4 5.62418 0.00396 0.00000 -0.04214 -0.04235 5.58183 R5 2.79571 -0.00005 0.00000 -0.00247 -0.00243 2.79327 R6 2.04113 0.00168 0.00000 0.00005 -0.00006 2.04108 R7 5.77177 -0.00021 0.00000 -0.04077 -0.04121 5.73056 R8 2.64593 -0.00045 0.00000 -0.00894 -0.00907 2.63686 R9 2.27172 0.00042 0.00000 0.00071 0.00071 2.27243 R10 2.64595 0.00020 0.00000 -0.00240 -0.00248 2.64347 R11 2.27172 0.00103 0.00000 0.00072 0.00072 2.27244 R12 4.90475 -0.00180 0.00000 0.17181 0.17207 5.07682 R13 5.01360 -0.00337 0.00000 0.19471 0.19473 5.20833 R14 2.86204 0.00072 0.00000 0.00365 0.00344 2.86548 R15 2.62936 -0.00007 0.00000 0.02091 0.02099 2.65035 R16 2.05500 -0.00008 0.00000 -0.00002 -0.00002 2.05499 R17 2.94492 -0.00164 0.00000 -0.00657 -0.00594 2.93898 R18 2.07479 0.00007 0.00000 -0.00047 -0.00047 2.07431 R19 2.06645 0.00070 0.00000 -0.00439 -0.00442 2.06203 R20 2.86205 -0.00053 0.00000 0.00310 0.00317 2.86522 R21 2.07479 0.00028 0.00000 -0.00046 -0.00046 2.07432 R22 2.06647 0.00106 0.00000 -0.00518 -0.00513 2.06135 R23 2.62940 0.00056 0.00000 0.01652 0.01658 2.64598 R24 2.05500 -0.00013 0.00000 -0.00002 -0.00002 2.05498 R25 2.65213 0.00029 0.00000 -0.01244 -0.01229 2.63984 R26 2.05545 -0.00091 0.00000 -0.00008 -0.00008 2.05537 R27 2.05546 -0.00088 0.00000 -0.00008 -0.00008 2.05537 A1 1.87252 0.00140 0.00000 -0.02276 -0.02278 1.84974 A2 2.20583 -0.00076 0.00000 0.00042 -0.00038 2.20545 A3 0.83776 -0.00013 0.00000 -0.00209 -0.00183 0.83593 A4 2.08131 -0.00070 0.00000 -0.00625 -0.00702 2.07428 A5 1.92631 0.00138 0.00000 0.00217 0.00180 1.92811 A6 2.19149 -0.00064 0.00000 0.02671 0.02624 2.21773 A7 1.87253 0.00112 0.00000 0.00700 0.00678 1.87931 A8 2.20584 -0.00103 0.00000 -0.03322 -0.03361 2.17223 A9 0.79432 0.00154 0.00000 0.00393 0.00456 0.79888 A10 2.08128 -0.00043 0.00000 -0.00512 -0.00649 2.07480 A11 1.91464 0.00117 0.00000 -0.00159 -0.00191 1.91273 A12 2.22021 -0.00109 0.00000 0.02786 0.02790 2.24811 A13 1.88593 -0.00251 0.00000 0.00347 0.00337 1.88930 A14 2.27663 0.00092 0.00000 -0.00067 -0.00067 2.27596 A15 2.12042 0.00160 0.00000 -0.00251 -0.00251 2.11791 A16 1.89919 0.00283 0.00000 -0.00881 -0.00912 1.89007 A17 1.88594 -0.00293 0.00000 0.01601 0.01591 1.90185 A18 2.27666 0.00190 0.00000 -0.00689 -0.00685 2.26981 A19 2.12039 0.00104 0.00000 -0.00903 -0.00899 2.11141 A20 1.71954 0.00008 0.00000 -0.04414 -0.04450 1.67504 A21 1.67623 0.00079 0.00000 -0.04551 -0.04597 1.63026 A22 1.50162 -0.00136 0.00000 0.02500 0.02534 1.52695 A23 1.43205 0.00234 0.00000 0.04165 0.04241 1.47446 A24 2.16601 -0.00034 0.00000 -0.01691 -0.01736 2.14865 A25 2.08274 -0.00029 0.00000 -0.01407 -0.01571 2.06703 A26 2.02650 0.00067 0.00000 -0.01132 -0.01132 2.01519 A27 2.08817 -0.00072 0.00000 0.00130 0.00109 2.08925 A28 1.96955 0.00027 0.00000 -0.00725 -0.00797 1.96157 A29 1.85777 -0.00071 0.00000 0.00663 0.00698 1.86475 A30 1.93404 0.00165 0.00000 -0.00919 -0.00933 1.92471 A31 1.90618 0.00011 0.00000 -0.00397 -0.00405 1.90213 A32 1.94927 -0.00108 0.00000 0.01488 0.01572 1.96499 A33 1.83988 -0.00027 0.00000 -0.00104 -0.00125 1.83862 A34 1.96958 0.00005 0.00000 -0.02182 -0.02228 1.94730 A35 1.90619 0.00007 0.00000 0.00052 0.00032 1.90651 A36 1.94924 -0.00070 0.00000 0.01412 0.01487 1.96411 A37 1.85769 -0.00046 0.00000 0.00627 0.00634 1.86403 A38 1.93411 0.00117 0.00000 0.00682 0.00675 1.94086 A39 1.83986 -0.00015 0.00000 -0.00524 -0.00535 1.83451 A40 1.49969 -0.00083 0.00000 0.03693 0.03718 1.53687 A41 1.41502 0.00213 0.00000 0.03237 0.03287 1.44790 A42 2.18526 -0.00107 0.00000 -0.01808 -0.01857 2.16669 A43 2.08266 -0.00021 0.00000 -0.00199 -0.00384 2.07882 A44 2.02653 0.00050 0.00000 -0.00346 -0.00327 2.02326 A45 2.08817 -0.00045 0.00000 -0.01742 -0.01743 2.07074 A46 2.06953 -0.00001 0.00000 -0.02084 -0.02128 2.04825 A47 2.09749 -0.00009 0.00000 0.00605 0.00616 2.10365 A48 2.08825 0.00003 0.00000 0.00929 0.00940 2.09766 A49 2.06954 -0.00054 0.00000 -0.01645 -0.01688 2.05266 A50 2.09749 0.00011 0.00000 0.00303 0.00303 2.10053 A51 2.08824 0.00033 0.00000 0.00786 0.00804 2.09628 A52 1.71306 0.00016 0.00000 -0.01776 -0.01773 1.69533 A53 1.70523 0.00092 0.00000 -0.01575 -0.01575 1.68947 D1 0.00001 0.00004 0.00000 0.00167 0.00155 0.00156 D2 -2.61590 0.00072 0.00000 0.06202 0.06137 -2.55453 D3 1.76112 0.00083 0.00000 -0.00665 -0.00685 1.75427 D4 2.61591 -0.00017 0.00000 -0.05731 -0.05704 2.55888 D5 0.00001 0.00051 0.00000 0.00304 0.00278 0.00279 D6 -1.90615 0.00062 0.00000 -0.06563 -0.06544 -1.97159 D7 -1.78268 -0.00060 0.00000 -0.02043 -0.02021 -1.80290 D8 1.88459 0.00007 0.00000 0.03992 0.03961 1.92420 D9 -0.02156 0.00019 0.00000 -0.02875 -0.02862 -0.05018 D10 -0.07447 -0.00029 0.00000 -0.02351 -0.02349 -0.09796 D11 3.08871 -0.00077 0.00000 -0.02866 -0.02844 3.06026 D12 -2.73466 -0.00001 0.00000 0.02760 0.02695 -2.70771 D13 0.42851 -0.00049 0.00000 0.02246 0.02200 0.45051 D14 0.81223 0.00002 0.00000 -0.03067 -0.03068 0.78154 D15 -2.30779 -0.00046 0.00000 -0.03581 -0.03564 -2.34342 D16 1.43694 -0.00089 0.00000 0.06058 0.05996 1.49689 D17 -2.28601 -0.00058 0.00000 -0.00857 -0.00896 -2.29497 D18 -2.07848 0.00114 0.00000 -0.04087 -0.04035 -2.11883 D19 2.10396 0.00155 0.00000 -0.01467 -0.01452 2.08944 D20 -0.00034 0.00088 0.00000 -0.04157 -0.04119 -0.04153 D21 2.54154 0.00045 0.00000 -0.00706 -0.00677 2.53477 D22 0.44080 0.00085 0.00000 0.01915 0.01906 0.45986 D23 -1.66351 0.00018 0.00000 -0.00776 -0.00760 -1.67111 D24 -0.16341 0.00045 0.00000 -0.05989 -0.06010 -0.22351 D25 -2.26415 0.00086 0.00000 -0.03369 -0.03427 -2.29842 D26 1.91473 0.00018 0.00000 -0.06060 -0.06094 1.85379 D27 0.07446 0.00025 0.00000 0.02060 0.02070 0.09516 D28 -3.08872 0.00126 0.00000 0.03608 0.03635 -3.05237 D29 2.73467 -0.00063 0.00000 -0.04503 -0.04518 2.68949 D30 -0.42851 0.00038 0.00000 -0.02955 -0.02953 -0.45804 D31 -0.76467 -0.00174 0.00000 0.01515 0.01470 -0.74997 D32 2.35534 -0.00073 0.00000 0.03063 0.03035 2.38569 D33 -1.36626 -0.00040 0.00000 -0.04362 -0.04175 -1.40801 D34 2.35667 -0.00002 0.00000 0.02142 0.02203 2.37870 D35 2.03712 -0.00120 0.00000 -0.02047 -0.02084 2.01628 D36 -2.14211 -0.00160 0.00000 -0.03648 -0.03659 -2.17870 D37 -0.04548 -0.00086 0.00000 -0.03882 -0.03900 -0.08449 D38 -2.58441 -0.00030 0.00000 -0.00790 -0.00818 -2.59259 D39 -0.48046 -0.00070 0.00000 -0.02391 -0.02393 -0.50439 D40 1.61617 0.00004 0.00000 -0.02625 -0.02635 1.58983 D41 0.16349 -0.00128 0.00000 0.04899 0.04943 0.21292 D42 2.26744 -0.00168 0.00000 0.03298 0.03368 2.30112 D43 -1.91912 -0.00094 0.00000 0.03064 0.03127 -1.88785 D44 -0.12235 -0.00064 0.00000 -0.03486 -0.03470 -0.15705 D45 3.03851 -0.00153 0.00000 -0.04869 -0.04867 2.98984 D46 0.12235 0.00064 0.00000 0.03695 0.03704 0.15940 D47 -3.03850 0.00108 0.00000 0.04153 0.04146 -2.99704 D48 0.26086 -0.00027 0.00000 -0.04481 -0.04439 0.21647 D49 -0.29394 -0.00048 0.00000 0.04115 0.04100 -0.25294 D50 -0.78377 -0.00127 0.00000 0.00965 0.00920 -0.77458 D51 -2.87438 -0.00109 0.00000 0.01442 0.01427 -2.86011 D52 1.41697 -0.00119 0.00000 0.01654 0.01657 1.43353 D53 0.58776 0.00070 0.00000 0.07531 0.07483 0.66259 D54 -1.50285 0.00088 0.00000 0.08008 0.07990 -1.42295 D55 2.78849 0.00078 0.00000 0.08220 0.08220 2.87069 D56 -2.98803 -0.00031 0.00000 0.01822 0.01818 -2.96986 D57 1.20454 -0.00013 0.00000 0.02298 0.02325 1.22779 D58 -0.78729 -0.00023 0.00000 0.02511 0.02555 -0.76175 D59 0.79041 -0.00069 0.00000 -0.01829 -0.01815 0.77226 D60 -2.09876 -0.00031 0.00000 0.00528 0.00511 -2.09365 D61 -0.62120 -0.00056 0.00000 -0.07544 -0.07477 -0.69597 D62 2.77283 -0.00018 0.00000 -0.05187 -0.05151 2.72132 D63 2.97003 0.00014 0.00000 -0.01299 -0.01234 2.95770 D64 0.08087 0.00052 0.00000 0.01058 0.01093 0.09179 D65 0.00023 0.00010 0.00000 -0.00502 -0.00517 -0.00494 D66 -2.06220 0.00059 0.00000 0.00036 0.00039 -2.06181 D67 2.19287 0.00114 0.00000 -0.00179 -0.00200 2.19087 D68 2.06272 -0.00056 0.00000 -0.00387 -0.00405 2.05867 D69 0.00030 -0.00006 0.00000 0.00150 0.00151 0.00181 D70 -2.02782 0.00049 0.00000 -0.00064 -0.00088 -2.02870 D71 -2.19232 -0.00146 0.00000 0.00110 0.00112 -2.19120 D72 2.02844 -0.00096 0.00000 0.00648 0.00668 2.03512 D73 0.00033 -0.00041 0.00000 0.00433 0.00429 0.00462 D74 -0.60988 -0.00074 0.00000 0.00298 0.00334 -0.60654 D75 1.60212 0.00007 0.00000 -0.00231 -0.00246 1.59965 D76 -2.61295 -0.00054 0.00000 0.00018 0.00030 -2.61265 D77 0.76253 0.00138 0.00000 -0.01181 -0.01121 0.75132 D78 -0.58808 -0.00064 0.00000 -0.07174 -0.07143 -0.65951 D79 2.98782 -0.00017 0.00000 -0.01280 -0.01228 2.97554 D80 2.85312 0.00120 0.00000 -0.01976 -0.01957 2.83355 D81 1.50252 -0.00083 0.00000 -0.07969 -0.07979 1.42272 D82 -1.20478 -0.00036 0.00000 -0.02074 -0.02064 -1.22542 D83 -1.43826 0.00135 0.00000 -0.01913 -0.01900 -1.45726 D84 -2.78886 -0.00068 0.00000 -0.07906 -0.07923 -2.86809 D85 0.78703 -0.00021 0.00000 -0.02012 -0.02008 0.76695 D86 -1.55756 0.00002 0.00000 0.01145 0.01154 -1.54602 D87 0.65452 0.00046 0.00000 -0.00123 -0.00123 0.65329 D88 2.65752 0.00040 0.00000 0.00651 0.00650 2.66402 D89 -0.77804 0.00023 0.00000 0.01343 0.01285 -0.76519 D90 2.11113 -0.00004 0.00000 -0.00964 -0.00987 2.10126 D91 0.62120 0.00058 0.00000 0.07670 0.07631 0.69750 D92 -2.77282 0.00031 0.00000 0.05363 0.05359 -2.71923 D93 -2.97013 0.00033 0.00000 0.01931 0.01921 -2.95092 D94 -0.08097 0.00006 0.00000 -0.00376 -0.00351 -0.08447 D95 0.00006 0.00016 0.00000 0.00195 0.00215 0.00221 D96 2.89059 -0.00025 0.00000 -0.02219 -0.02178 2.86881 D97 -2.89047 0.00044 0.00000 0.02534 0.02524 -2.86523 D98 0.00006 0.00003 0.00000 0.00121 0.00131 0.00137 Item Value Threshold Converged? Maximum Force 0.003958 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.102431 0.001800 NO RMS Displacement 0.027595 0.001200 NO Predicted change in Energy= 3.935258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225162 -0.728978 -0.918149 2 6 0 0.207727 0.677640 -0.968638 3 6 0 -0.300349 1.072728 -2.299297 4 8 0 -0.695513 -0.081519 -2.976505 5 6 0 -0.276312 -1.191002 -2.234792 6 1 0 0.939016 -1.341692 -0.388409 7 1 0 0.924699 1.315887 -0.473470 8 8 0 -0.403984 2.159853 -2.802754 9 8 0 -0.367426 -2.303986 -2.680920 10 6 0 -1.611659 1.271818 0.242763 11 6 0 -1.273888 0.694251 1.603510 12 6 0 -1.274894 -0.860993 1.603783 13 6 0 -1.622085 -1.418479 0.237195 14 6 0 -2.591461 -0.769328 -0.537045 15 6 0 -2.586615 0.627600 -0.532778 16 1 0 -1.463513 2.344239 0.140214 17 1 0 -2.042683 1.051951 2.300579 18 1 0 -0.334989 1.112795 1.969521 19 1 0 -2.044249 -1.221995 2.298537 20 1 0 -0.338206 -1.279592 1.974286 21 1 0 -1.487598 -2.490390 0.112837 22 1 0 -3.141588 -1.311983 -1.302470 23 1 0 -3.134440 1.177441 -1.294723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407631 0.000000 3 C 2.330209 1.478137 0.000000 4 O 2.345992 2.328883 1.395368 0.000000 5 C 1.482731 2.308520 2.264776 1.398864 0.000000 6 H 1.079644 2.224669 3.319178 3.310281 2.215594 7 H 2.206482 1.080092 2.212128 3.292873 3.290771 8 O 3.506124 2.436211 1.202518 2.266920 3.401045 9 O 2.437042 3.486087 3.398872 2.265915 1.202524 10 C 2.953779 2.265106 2.867271 3.610337 3.739908 11 C 3.260597 2.968401 4.040164 4.681119 4.391116 12 C 2.937301 3.344085 4.463524 4.682126 3.980041 13 C 2.285290 3.032483 3.793005 3.601925 2.823751 14 C 2.842575 3.180478 3.427521 3.165228 2.901736 15 C 3.145616 2.828572 2.923310 3.170318 3.397303 16 H 3.662842 2.607709 2.986789 4.023440 4.421315 17 H 4.321462 3.986506 4.918843 5.563025 5.359151 18 H 3.470523 3.019383 4.269146 5.100935 4.794493 19 H 3.967412 4.399368 5.426510 5.562899 4.865966 20 H 2.997789 3.576255 4.878356 5.106211 4.210465 21 H 2.664405 3.752350 4.463604 3.996761 2.943975 22 H 3.438401 3.909981 3.840983 3.209318 3.015571 23 H 3.881130 3.395028 3.008689 3.218965 3.829118 6 7 8 9 10 6 H 0.000000 7 H 2.658979 0.000000 8 O 4.460216 2.811269 0.000000 9 O 2.808630 4.432370 4.465651 0.000000 10 C 3.706043 2.635914 3.394446 4.783556 0.000000 11 C 3.606903 3.087728 4.724393 5.307300 1.516346 12 C 3.016836 3.727197 5.413092 4.611334 2.552384 13 C 2.637520 3.803671 4.850723 3.297527 2.690322 14 C 3.579659 4.088465 4.300999 3.449306 2.394658 15 C 4.040919 3.578628 3.502066 4.258346 1.402504 16 H 4.431442 2.671642 3.133315 5.546729 1.087452 17 H 4.674475 4.070672 5.473279 6.235714 2.113937 18 H 3.634203 2.756132 4.886276 5.770792 2.153338 19 H 4.016699 4.789522 6.336445 5.364459 3.260742 20 H 2.686537 3.784568 5.886784 4.766674 3.336098 21 H 2.731155 4.544302 5.594609 3.015727 3.766494 22 H 4.181832 4.911989 4.668937 3.252717 3.377048 23 H 4.874473 4.143698 3.270273 4.658137 2.166018 11 12 13 14 15 11 C 0.000000 12 C 1.555244 0.000000 13 C 2.540017 1.516211 0.000000 14 C 2.908614 2.514934 1.400191 0.000000 15 C 2.508270 2.915718 2.389480 1.396943 0.000000 16 H 2.213516 3.528615 3.767306 3.380125 2.158964 17 H 1.097680 2.175863 3.246149 3.416185 2.916136 18 H 1.091181 2.216534 3.326397 3.862243 3.400990 19 H 2.179109 1.097685 2.113282 2.923161 3.425129 20 H 2.215633 1.090817 2.164514 3.412376 3.870154 21 H 3.522742 2.218805 1.087449 2.145441 3.368460 22 H 3.994746 3.483424 2.165825 1.087654 2.159260 23 H 3.477770 4.001807 3.372357 2.158428 1.087657 16 17 18 19 20 16 H 0.000000 17 H 2.583142 0.000000 18 H 2.477172 1.740552 0.000000 19 H 4.208757 2.273948 2.912227 0.000000 20 H 4.214533 2.906511 2.392394 1.737537 0.000000 21 H 4.834767 4.200300 4.214110 2.587657 2.500425 22 H 4.273785 4.447217 4.945955 3.765568 4.312439 23 H 2.492481 3.759505 4.300744 4.456156 4.954025 21 22 23 21 H 0.000000 22 H 2.475363 0.000000 23 H 4.259847 2.489446 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.368180 0.684618 -1.116389 2 6 0 0.454338 -0.720227 -1.096060 3 6 0 1.566280 -1.088702 -0.194562 4 8 0 2.046534 0.075896 0.405539 5 6 0 1.442219 1.172551 -0.218137 6 1 0 0.073845 1.295799 -1.956303 7 1 0 0.232752 -1.358370 -1.938836 8 8 0 2.044361 -2.163657 0.054358 9 8 0 1.801363 2.295244 0.019853 10 6 0 -1.253171 -1.379608 0.238232 11 6 0 -2.453420 -0.832650 -0.509795 12 6 0 -2.502481 0.721752 -0.495372 13 6 0 -1.335071 1.309238 0.273336 14 6 0 -0.889070 0.663545 1.432946 15 6 0 -0.848027 -0.732677 1.414819 16 1 0 -1.075491 -2.446028 0.121060 17 1 0 -3.347111 -1.222808 -0.005814 18 1 0 -2.488950 -1.243713 -1.519963 19 1 0 -3.416559 1.049974 0.016139 20 1 0 -2.569067 1.147234 -1.497577 21 1 0 -1.207910 2.386363 0.194740 22 1 0 -0.355381 1.216418 2.202685 23 1 0 -0.282848 -1.271779 2.171747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2427403 0.8437498 0.6452625 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6457956667 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.52D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004142 0.003777 0.000001 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678492535 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006632821 0.006275703 -0.008942087 2 6 -0.002511363 -0.008567959 0.008037699 3 6 -0.001295909 0.005182618 -0.003045241 4 8 0.002464282 0.000034232 0.006453105 5 6 -0.000031543 -0.009658717 -0.000742600 6 1 -0.001161998 -0.001339449 0.004285188 7 1 -0.002402354 0.003492712 0.004548377 8 8 0.000480269 0.001022019 0.000920783 9 8 0.000726459 -0.001304395 -0.000652814 10 6 -0.001648493 0.005118972 -0.002045726 11 6 0.002428909 -0.000130579 -0.003317404 12 6 -0.000567986 0.001443220 -0.004310040 13 6 0.000911077 -0.005589882 -0.000397790 14 6 0.002750097 0.001148337 0.001159443 15 6 0.001967107 0.002668995 0.000060905 16 1 -0.002722367 0.000233814 -0.000919371 17 1 -0.000269250 0.000983030 -0.000859064 18 1 0.003735841 -0.001105148 0.000302360 19 1 -0.000581736 -0.000197348 -0.000342162 20 1 0.003919456 0.000413796 -0.001033632 21 1 -0.000112145 -0.000144787 -0.000842726 22 1 0.000331501 0.000238628 0.000958628 23 1 0.000222967 -0.000217811 0.000724173 ------------------------------------------------------------------- Cartesian Forces: Max 0.009658717 RMS 0.003233317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006123957 RMS 0.001534806 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00751 0.00934 0.01094 0.01138 0.01175 Eigenvalues --- 0.01403 0.01623 0.01664 0.01853 0.02169 Eigenvalues --- 0.02261 0.02417 0.02530 0.02645 0.02842 Eigenvalues --- 0.02983 0.03505 0.03958 0.03980 0.04296 Eigenvalues --- 0.04634 0.05225 0.05278 0.05350 0.06170 Eigenvalues --- 0.06268 0.06609 0.07101 0.08361 0.08863 Eigenvalues --- 0.10386 0.12276 0.13494 0.14657 0.15386 Eigenvalues --- 0.15492 0.19041 0.22166 0.23930 0.24994 Eigenvalues --- 0.24997 0.25774 0.28238 0.31860 0.32333 Eigenvalues --- 0.32734 0.32808 0.33912 0.33912 0.34340 Eigenvalues --- 0.35080 0.35080 0.35108 0.35108 0.35256 Eigenvalues --- 0.35476 0.39094 0.41517 0.43665 0.44199 Eigenvalues --- 0.46250 1.03750 1.037541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D49 D48 D33 D43 R13 1 0.22820 0.18833 -0.17347 0.16802 0.16614 D17 D34 D37 D42 D16 1 -0.16576 -0.15802 0.14929 0.14411 -0.13963 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03968 0.03968 -0.00729 0.01094 2 R2 0.01720 0.01720 0.00023 0.00934 3 R3 -0.00013 -0.00013 0.00005 0.00751 4 R4 -0.12182 -0.12182 0.00027 0.01138 5 R5 -0.00563 -0.00563 -0.00026 0.01175 6 R6 0.00069 0.00069 0.00000 0.01403 7 R7 -0.11879 -0.11879 -0.00204 0.01623 8 R8 -0.02348 -0.02348 -0.00221 0.01664 9 R9 0.00129 0.00129 -0.00096 0.01853 10 R10 -0.00493 -0.00493 -0.00001 0.02169 11 R11 0.00129 0.00129 -0.00038 0.02261 12 R12 0.36046 0.36046 0.00053 0.02417 13 R13 0.41478 0.41478 -0.00002 0.02530 14 R14 0.01087 0.01087 -0.00042 0.02645 15 R15 0.04899 0.04899 0.00043 0.02842 16 R16 0.00012 0.00012 -0.00027 0.02983 17 R17 -0.01682 -0.01682 -0.00022 0.03505 18 R18 -0.00107 -0.00107 0.00096 0.03958 19 R19 -0.01008 -0.01008 -0.00092 0.03980 20 R20 0.01145 0.01145 -0.00110 0.04296 21 R21 -0.00107 -0.00107 -0.00018 0.04634 22 R22 -0.01241 -0.01241 0.00112 0.05225 23 R23 0.03641 0.03641 0.00083 0.05278 24 R24 0.00012 0.00012 -0.00067 0.05350 25 R25 -0.02399 -0.02399 -0.00014 0.06170 26 R26 -0.00014 -0.00014 0.00190 0.06268 27 R27 -0.00014 -0.00014 0.00079 0.06609 28 A1 -0.05906 -0.05906 0.00017 0.07101 29 A2 0.00625 0.00625 0.00162 0.08361 30 A3 -0.00841 -0.00841 -0.00051 0.08863 31 A4 -0.01273 -0.01273 0.00180 0.10386 32 A5 0.00525 0.00525 -0.00300 0.12276 33 A6 0.05008 0.05008 0.00153 0.13494 34 A7 0.01890 0.01890 -0.00173 0.14657 35 A8 -0.08085 -0.08085 0.00150 0.15386 36 A9 0.00982 0.00982 -0.00021 0.15492 37 A10 -0.01286 -0.01286 -0.00069 0.19041 38 A11 -0.00286 -0.00286 0.00442 0.22166 39 A12 0.05491 0.05491 0.00398 0.23930 40 A13 0.00929 0.00929 0.00088 0.24994 41 A14 -0.00226 -0.00226 -0.00060 0.24997 42 A15 -0.00683 -0.00683 -0.00095 0.25774 43 A16 -0.02743 -0.02743 0.00074 0.28238 44 A17 0.04244 0.04244 0.00088 0.31860 45 A18 -0.01928 -0.01928 -0.00020 0.32333 46 A19 -0.02299 -0.02299 0.00042 0.32734 47 A20 -0.08875 -0.08875 0.00058 0.32808 48 A21 -0.09321 -0.09321 0.00006 0.33912 49 A22 0.05925 0.05925 0.00011 0.33912 50 A23 0.08360 0.08360 -0.00086 0.34340 51 A24 -0.03267 -0.03267 -0.00034 0.35080 52 A25 -0.03162 -0.03162 -0.00050 0.35080 53 A26 -0.02944 -0.02944 0.00010 0.35108 54 A27 0.00217 0.00217 -0.00003 0.35108 55 A28 -0.01693 -0.01693 0.00026 0.35256 56 A29 0.02064 0.02064 0.00168 0.35476 57 A30 -0.02554 -0.02554 0.00121 0.39094 58 A31 -0.00963 -0.00963 0.00062 0.41517 59 A32 0.03607 0.03607 0.00000 0.43665 60 A33 -0.00412 -0.00412 0.00009 0.44199 61 A34 -0.05431 -0.05431 -0.00138 0.46250 62 A35 0.00225 0.00225 0.00073 1.03750 63 A36 0.03294 0.03294 -0.00016 1.03754 64 A37 0.01821 0.01821 0.000001000.00000 65 A38 0.01778 0.01778 0.000001000.00000 66 A39 -0.01503 -0.01503 0.000001000.00000 67 A40 0.08952 0.08952 0.000001000.00000 68 A41 0.05896 0.05896 0.000001000.00000 69 A42 -0.03590 -0.03590 0.000001000.00000 70 A43 -0.00028 -0.00028 0.000001000.00000 71 A44 -0.00863 -0.00863 0.000001000.00000 72 A45 -0.04596 -0.04596 0.000001000.00000 73 A46 -0.05162 -0.05162 0.000001000.00000 74 A47 0.01698 0.01698 0.000001000.00000 75 A48 0.02336 0.02336 0.000001000.00000 76 A49 -0.03917 -0.03917 0.000001000.00000 77 A50 0.00790 0.00790 0.000001000.00000 78 A51 0.01978 0.01978 0.000001000.00000 79 A52 -0.04540 -0.04540 0.000001000.00000 80 A53 -0.04109 -0.04109 0.000001000.00000 81 D1 0.00356 0.00356 0.000001000.00000 82 D2 0.12724 0.12724 0.000001000.00000 83 D3 -0.01663 -0.01663 0.000001000.00000 84 D4 -0.11677 -0.11677 0.000001000.00000 85 D5 0.00691 0.00691 0.000001000.00000 86 D6 -0.13696 -0.13696 0.000001000.00000 87 D7 -0.05370 -0.05370 0.000001000.00000 88 D8 0.06998 0.06998 0.000001000.00000 89 D9 -0.07389 -0.07389 0.000001000.00000 90 D10 -0.05682 -0.05682 0.000001000.00000 91 D11 -0.06915 -0.06915 0.000001000.00000 92 D12 0.04341 0.04341 0.000001000.00000 93 D13 0.03107 0.03107 0.000001000.00000 94 D14 -0.08010 -0.08010 0.000001000.00000 95 D15 -0.09244 -0.09244 0.000001000.00000 96 D16 0.12421 0.12421 0.000001000.00000 97 D17 -0.02172 -0.02172 0.000001000.00000 98 D18 -0.10474 -0.10474 0.000001000.00000 99 D19 -0.05618 -0.05618 0.000001000.00000 100 D20 -0.10850 -0.10850 0.000001000.00000 101 D21 -0.01558 -0.01558 0.000001000.00000 102 D22 0.03298 0.03298 0.000001000.00000 103 D23 -0.01934 -0.01934 0.000001000.00000 104 D24 -0.13494 -0.13494 0.000001000.00000 105 D25 -0.08639 -0.08639 0.000001000.00000 106 D26 -0.13870 -0.13870 0.000001000.00000 107 D27 0.05022 0.05022 0.000001000.00000 108 D28 0.09136 0.09136 0.000001000.00000 109 D29 -0.09292 -0.09292 0.000001000.00000 110 D30 -0.05178 -0.05178 0.000001000.00000 111 D31 0.03640 0.03640 0.000001000.00000 112 D32 0.07754 0.07754 0.000001000.00000 113 D33 -0.07632 -0.07632 0.000001000.00000 114 D34 0.05418 0.05418 0.000001000.00000 115 D35 -0.05347 -0.05347 0.000001000.00000 116 D36 -0.07465 -0.07465 0.000001000.00000 117 D37 -0.09832 -0.09832 0.000001000.00000 118 D38 -0.02143 -0.02143 0.000001000.00000 119 D39 -0.04261 -0.04261 0.000001000.00000 120 D40 -0.06628 -0.06628 0.000001000.00000 121 D41 0.10783 0.10783 0.000001000.00000 122 D42 0.08664 0.08664 0.000001000.00000 123 D43 0.06297 0.06297 0.000001000.00000 124 D44 -0.08281 -0.08281 0.000001000.00000 125 D45 -0.11950 -0.11950 0.000001000.00000 126 D46 0.08950 0.08950 0.000001000.00000 127 D47 0.10048 0.10048 0.000001000.00000 128 D48 -0.09309 -0.09309 0.000001000.00000 129 D49 0.08616 0.08616 0.000001000.00000 130 D50 0.02496 0.02496 0.000001000.00000 131 D51 0.03332 0.03332 0.000001000.00000 132 D52 0.03971 0.03971 0.000001000.00000 133 D53 0.15694 0.15694 0.000001000.00000 134 D54 0.16530 0.16530 0.000001000.00000 135 D55 0.17169 0.17169 0.000001000.00000 136 D56 0.03796 0.03796 0.000001000.00000 137 D57 0.04632 0.04632 0.000001000.00000 138 D58 0.05271 0.05271 0.000001000.00000 139 D59 -0.03510 -0.03510 0.000001000.00000 140 D60 0.00783 0.00783 0.000001000.00000 141 D61 -0.15424 -0.15424 0.000001000.00000 142 D62 -0.11131 -0.11131 0.000001000.00000 143 D63 -0.02054 -0.02054 0.000001000.00000 144 D64 0.02238 0.02238 0.000001000.00000 145 D65 -0.01398 -0.01398 0.000001000.00000 146 D66 -0.00507 -0.00507 0.000001000.00000 147 D67 -0.00753 -0.00753 0.000001000.00000 148 D68 -0.00498 -0.00498 0.000001000.00000 149 D69 0.00393 0.00393 0.000001000.00000 150 D70 0.00146 0.00146 0.000001000.00000 151 D71 0.00515 0.00515 0.000001000.00000 152 D72 0.01405 0.01405 0.000001000.00000 153 D73 0.01159 0.01159 0.000001000.00000 154 D74 0.01554 0.01554 0.000001000.00000 155 D75 0.00054 0.00054 0.000001000.00000 156 D76 0.00579 0.00579 0.000001000.00000 157 D77 -0.02992 -0.02992 0.000001000.00000 158 D78 -0.14880 -0.14880 0.000001000.00000 159 D79 -0.02191 -0.02191 0.000001000.00000 160 D80 -0.04670 -0.04670 0.000001000.00000 161 D81 -0.16558 -0.16558 0.000001000.00000 162 D82 -0.03869 -0.03869 0.000001000.00000 163 D83 -0.04533 -0.04533 0.000001000.00000 164 D84 -0.16422 -0.16422 0.000001000.00000 165 D85 -0.03732 -0.03732 0.000001000.00000 166 D86 0.02308 0.02308 0.000001000.00000 167 D87 -0.00956 -0.00956 0.000001000.00000 168 D88 0.01205 0.01205 0.000001000.00000 169 D89 0.02139 0.02139 0.000001000.00000 170 D90 -0.02027 -0.02027 0.000001000.00000 171 D91 0.15904 0.15904 0.000001000.00000 172 D92 0.11737 0.11737 0.000001000.00000 173 D93 0.03965 0.03965 0.000001000.00000 174 D94 -0.00201 -0.00201 0.000001000.00000 175 D95 0.00607 0.00607 0.000001000.00000 176 D96 -0.03867 -0.03867 0.000001000.00000 177 D97 0.04859 0.04859 0.000001000.00000 178 D98 0.00384 0.00384 0.000001000.00000 RFO step: Lambda0=1.458341935D-02 Lambda=-1.17113192D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.240 Iteration 1 RMS(Cart)= 0.02766526 RMS(Int)= 0.00082950 Iteration 2 RMS(Cart)= 0.00081582 RMS(Int)= 0.00044016 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00044016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66004 -0.00076 0.00000 0.01891 0.01925 2.67929 R2 2.80196 -0.00056 0.00000 0.00788 0.00792 2.80987 R3 2.04023 0.00186 0.00000 0.00066 0.00055 2.04078 R4 5.58183 0.00012 0.00000 -0.06851 -0.06868 5.51316 R5 2.79327 -0.00026 0.00000 -0.00266 -0.00258 2.79070 R6 2.04108 0.00277 0.00000 0.00157 0.00138 2.04246 R7 5.73056 -0.00457 0.00000 -0.08417 -0.08466 5.64590 R8 2.63686 0.00181 0.00000 -0.01067 -0.01085 2.62601 R9 2.27243 0.00050 0.00000 0.00068 0.00068 2.27311 R10 2.64347 0.00115 0.00000 -0.00210 -0.00225 2.64122 R11 2.27244 0.00139 0.00000 0.00079 0.00079 2.27323 R12 5.07682 -0.00417 0.00000 0.15787 0.15806 5.23488 R13 5.20833 -0.00545 0.00000 0.17845 0.17838 5.38672 R14 2.86548 0.00190 0.00000 0.00562 0.00552 2.87100 R15 2.65035 -0.00251 0.00000 0.02277 0.02283 2.67318 R16 2.05499 -0.00005 0.00000 0.00004 0.00004 2.05503 R17 2.93898 0.00247 0.00000 -0.00722 -0.00653 2.93245 R18 2.07431 -0.00004 0.00000 -0.00053 -0.00053 2.07378 R19 2.06203 0.00157 0.00000 -0.00455 -0.00449 2.05754 R20 2.86522 -0.00011 0.00000 0.00530 0.00554 2.87076 R21 2.07432 0.00025 0.00000 -0.00043 -0.00043 2.07389 R22 2.06135 0.00204 0.00000 -0.00534 -0.00522 2.05613 R23 2.64598 -0.00057 0.00000 0.01759 0.01764 2.66361 R24 2.05498 0.00023 0.00000 0.00014 0.00014 2.05512 R25 2.63984 0.00289 0.00000 -0.01093 -0.01082 2.62902 R26 2.05537 -0.00096 0.00000 -0.00040 -0.00040 2.05497 R27 2.05537 -0.00073 0.00000 -0.00032 -0.00032 2.05506 A1 1.84974 0.00423 0.00000 -0.02580 -0.02578 1.82396 A2 2.20545 -0.00090 0.00000 0.00026 -0.00039 2.20506 A3 0.83593 -0.00213 0.00000 -0.00959 -0.00923 0.82670 A4 2.07428 -0.00298 0.00000 -0.00699 -0.00798 2.06631 A5 1.92811 0.00268 0.00000 0.00447 0.00395 1.93206 A6 2.21773 0.00045 0.00000 0.02571 0.02499 2.24272 A7 1.87931 0.00026 0.00000 0.00842 0.00805 1.88736 A8 2.17223 0.00087 0.00000 -0.03834 -0.03847 2.13376 A9 0.79888 -0.00047 0.00000 0.00350 0.00420 0.80307 A10 2.07480 -0.00110 0.00000 -0.00744 -0.00909 2.06570 A11 1.91273 0.00072 0.00000 -0.00126 -0.00160 1.91113 A12 2.24811 0.00034 0.00000 0.02851 0.02845 2.27656 A13 1.88930 -0.00394 0.00000 0.00287 0.00276 1.89206 A14 2.27596 0.00042 0.00000 -0.00104 -0.00107 2.27489 A15 2.11791 0.00353 0.00000 -0.00173 -0.00177 2.11614 A16 1.89007 0.00561 0.00000 -0.01046 -0.01087 1.87920 A17 1.90185 -0.00612 0.00000 0.01706 0.01687 1.91873 A18 2.26981 0.00283 0.00000 -0.00768 -0.00761 2.26220 A19 2.11141 0.00330 0.00000 -0.00924 -0.00917 2.10224 A20 1.67504 0.00012 0.00000 -0.04360 -0.04411 1.63093 A21 1.63026 0.00096 0.00000 -0.04350 -0.04413 1.58613 A22 1.52695 -0.00161 0.00000 0.02578 0.02607 1.55302 A23 1.47446 -0.00099 0.00000 0.03936 0.04021 1.51467 A24 2.14865 0.00188 0.00000 -0.01267 -0.01312 2.13552 A25 2.06703 -0.00137 0.00000 -0.01651 -0.01815 2.04888 A26 2.01519 0.00173 0.00000 -0.01248 -0.01244 2.00274 A27 2.08925 -0.00028 0.00000 0.00064 0.00024 2.08950 A28 1.96157 0.00028 0.00000 -0.00812 -0.00899 1.95258 A29 1.86475 -0.00139 0.00000 0.00828 0.00867 1.87342 A30 1.92471 0.00224 0.00000 -0.01009 -0.01007 1.91465 A31 1.90213 0.00042 0.00000 -0.00439 -0.00449 1.89764 A32 1.96499 -0.00125 0.00000 0.01619 0.01709 1.98208 A33 1.83862 -0.00040 0.00000 -0.00170 -0.00197 1.83665 A34 1.94730 0.00161 0.00000 -0.02559 -0.02610 1.92121 A35 1.90651 -0.00036 0.00000 0.00052 0.00028 1.90679 A36 1.96411 -0.00115 0.00000 0.01548 0.01626 1.98037 A37 1.86403 -0.00103 0.00000 0.00794 0.00796 1.87199 A38 1.94086 0.00049 0.00000 0.00912 0.00921 1.95007 A39 1.83451 0.00032 0.00000 -0.00664 -0.00679 1.82772 A40 1.53687 -0.00157 0.00000 0.04184 0.04214 1.57900 A41 1.44790 -0.00140 0.00000 0.02827 0.02878 1.47668 A42 2.16669 0.00113 0.00000 -0.01694 -0.01758 2.14911 A43 2.07882 -0.00275 0.00000 -0.00276 -0.00470 2.07412 A44 2.02326 0.00179 0.00000 -0.00210 -0.00189 2.02137 A45 2.07074 0.00134 0.00000 -0.02157 -0.02161 2.04913 A46 2.04825 0.00224 0.00000 -0.02349 -0.02398 2.02427 A47 2.10365 -0.00129 0.00000 0.00730 0.00745 2.11110 A48 2.09766 -0.00089 0.00000 0.01075 0.01092 2.10858 A49 2.05266 0.00062 0.00000 -0.01926 -0.01974 2.03292 A50 2.10053 -0.00038 0.00000 0.00373 0.00376 2.10428 A51 2.09628 -0.00024 0.00000 0.00963 0.00986 2.10614 A52 1.69533 -0.00246 0.00000 -0.02582 -0.02559 1.66974 A53 1.68947 -0.00130 0.00000 -0.02231 -0.02217 1.66731 D1 0.00156 0.00016 0.00000 0.00184 0.00171 0.00326 D2 -2.55453 0.00053 0.00000 0.06413 0.06349 -2.49103 D3 1.75427 0.00086 0.00000 -0.00726 -0.00735 1.74692 D4 2.55888 0.00006 0.00000 -0.05768 -0.05745 2.50143 D5 0.00279 0.00043 0.00000 0.00462 0.00434 0.00713 D6 -1.97159 0.00077 0.00000 -0.06677 -0.06650 -2.03810 D7 -1.80290 0.00036 0.00000 -0.02565 -0.02566 -1.82856 D8 1.92420 0.00073 0.00000 0.03665 0.03613 1.96033 D9 -0.05018 0.00106 0.00000 -0.03474 -0.03472 -0.08490 D10 -0.09796 0.00024 0.00000 -0.02825 -0.02821 -0.12617 D11 3.06026 0.00007 0.00000 -0.03778 -0.03750 3.02276 D12 -2.70771 -0.00025 0.00000 0.02232 0.02151 -2.68620 D13 0.45051 -0.00042 0.00000 0.01279 0.01222 0.46273 D14 0.78154 -0.00083 0.00000 -0.04461 -0.04466 0.73688 D15 -2.34342 -0.00099 0.00000 -0.05414 -0.05396 -2.39738 D16 1.49689 -0.00160 0.00000 0.05767 0.05725 1.55414 D17 -2.29497 0.00046 0.00000 -0.01348 -0.01360 -2.30857 D18 -2.11883 0.00086 0.00000 -0.04908 -0.04869 -2.16752 D19 2.08944 0.00193 0.00000 -0.02486 -0.02468 2.06476 D20 -0.04153 0.00242 0.00000 -0.04982 -0.04951 -0.09104 D21 2.53477 -0.00195 0.00000 -0.00631 -0.00599 2.52878 D22 0.45986 -0.00088 0.00000 0.01791 0.01801 0.47787 D23 -1.67111 -0.00040 0.00000 -0.00705 -0.00682 -1.67793 D24 -0.22351 -0.00179 0.00000 -0.07141 -0.07174 -0.29525 D25 -2.29842 -0.00072 0.00000 -0.04719 -0.04774 -2.34616 D26 1.85379 -0.00024 0.00000 -0.07215 -0.07256 1.78123 D27 0.09516 -0.00044 0.00000 0.02491 0.02501 0.12017 D28 -3.05237 -0.00030 0.00000 0.04576 0.04602 -3.00634 D29 2.68949 -0.00005 0.00000 -0.04586 -0.04585 2.64364 D30 -0.45804 0.00010 0.00000 -0.02501 -0.02483 -0.48287 D31 -0.74997 -0.00007 0.00000 0.01969 0.01920 -0.73077 D32 2.38569 0.00007 0.00000 0.04053 0.04021 2.42590 D33 -1.40801 -0.00003 0.00000 -0.03849 -0.03662 -1.44463 D34 2.37870 -0.00013 0.00000 0.02710 0.02743 2.40613 D35 2.01628 0.00157 0.00000 -0.02439 -0.02455 1.99174 D36 -2.17870 -0.00082 0.00000 -0.03703 -0.03704 -2.21574 D37 -0.08449 0.00011 0.00000 -0.04774 -0.04779 -0.13227 D38 -2.59259 0.00113 0.00000 -0.01036 -0.01061 -2.60320 D39 -0.50439 -0.00125 0.00000 -0.02300 -0.02311 -0.52750 D40 1.58983 -0.00032 0.00000 -0.03371 -0.03385 1.55597 D41 0.21292 0.00079 0.00000 0.05479 0.05543 0.26835 D42 2.30112 -0.00159 0.00000 0.04214 0.04293 2.34406 D43 -1.88785 -0.00066 0.00000 0.03144 0.03219 -1.85566 D44 -0.15705 -0.00002 0.00000 -0.04152 -0.04124 -0.19828 D45 2.98984 -0.00014 0.00000 -0.06011 -0.05997 2.92987 D46 0.15940 -0.00012 0.00000 0.04464 0.04473 0.20413 D47 -2.99704 0.00003 0.00000 0.05314 0.05302 -2.94402 D48 0.21647 0.00051 0.00000 -0.04692 -0.04648 0.16999 D49 -0.25294 -0.00216 0.00000 0.03983 0.03967 -0.21327 D50 -0.77458 0.00092 0.00000 0.01524 0.01467 -0.75991 D51 -2.86011 0.00113 0.00000 0.02001 0.01985 -2.84026 D52 1.43353 0.00124 0.00000 0.02254 0.02255 1.45608 D53 0.66259 -0.00094 0.00000 0.07640 0.07583 0.73842 D54 -1.42295 -0.00073 0.00000 0.08117 0.08102 -1.34193 D55 2.87069 -0.00062 0.00000 0.08370 0.08371 2.95441 D56 -2.96986 -0.00084 0.00000 0.01903 0.01894 -2.95092 D57 1.22779 -0.00063 0.00000 0.02380 0.02412 1.25191 D58 -0.76175 -0.00051 0.00000 0.02633 0.02681 -0.73493 D59 0.77226 -0.00150 0.00000 -0.02225 -0.02200 0.75025 D60 -2.09365 -0.00147 0.00000 -0.00007 -0.00021 -2.09386 D61 -0.69597 0.00069 0.00000 -0.07617 -0.07539 -0.77136 D62 2.72132 0.00072 0.00000 -0.05399 -0.05360 2.66772 D63 2.95770 0.00003 0.00000 -0.01229 -0.01159 2.94611 D64 0.09179 0.00006 0.00000 0.00989 0.01020 0.10200 D65 -0.00494 0.00056 0.00000 -0.00530 -0.00548 -0.01042 D66 -2.06181 0.00109 0.00000 0.00002 0.00011 -2.06170 D67 2.19087 0.00160 0.00000 -0.00131 -0.00140 2.18947 D68 2.05867 -0.00071 0.00000 -0.00284 -0.00310 2.05557 D69 0.00181 -0.00019 0.00000 0.00248 0.00249 0.00430 D70 -2.02870 0.00033 0.00000 0.00115 0.00098 -2.02772 D71 -2.19120 -0.00168 0.00000 0.00185 0.00173 -2.18946 D72 2.03512 -0.00116 0.00000 0.00717 0.00732 2.04244 D73 0.00462 -0.00064 0.00000 0.00585 0.00581 0.01043 D74 -0.60654 -0.00008 0.00000 0.00737 0.00789 -0.59865 D75 1.59965 0.00111 0.00000 0.00103 0.00098 1.60063 D76 -2.61265 0.00070 0.00000 0.00340 0.00359 -2.60906 D77 0.75132 -0.00097 0.00000 -0.01690 -0.01617 0.73515 D78 -0.65951 0.00120 0.00000 -0.07361 -0.07319 -0.73270 D79 2.97554 0.00000 0.00000 -0.01270 -0.01201 2.96352 D80 2.83355 -0.00114 0.00000 -0.02585 -0.02567 2.80788 D81 1.42272 0.00103 0.00000 -0.08257 -0.08269 1.34004 D82 -1.22542 -0.00016 0.00000 -0.02166 -0.02151 -1.24693 D83 -1.45726 -0.00109 0.00000 -0.02467 -0.02451 -1.48177 D84 -2.86809 0.00108 0.00000 -0.08139 -0.08152 -2.94961 D85 0.76695 -0.00011 0.00000 -0.02048 -0.02034 0.74661 D86 -1.54602 -0.00141 0.00000 0.00875 0.00879 -1.53723 D87 0.65329 0.00024 0.00000 -0.00607 -0.00602 0.64726 D88 2.66402 -0.00056 0.00000 0.00396 0.00398 2.66801 D89 -0.76519 0.00112 0.00000 0.01268 0.01192 -0.75326 D90 2.10126 0.00122 0.00000 -0.00754 -0.00790 2.09336 D91 0.69750 -0.00100 0.00000 0.07791 0.07745 0.77495 D92 -2.71923 -0.00090 0.00000 0.05769 0.05762 -2.66161 D93 -2.95092 0.00031 0.00000 0.02101 0.02096 -2.92997 D94 -0.08447 0.00041 0.00000 0.00079 0.00113 -0.08334 D95 0.00221 0.00000 0.00000 0.00345 0.00364 0.00585 D96 2.86881 -0.00005 0.00000 -0.01962 -0.01919 2.84962 D97 -2.86523 -0.00003 0.00000 0.02414 0.02399 -2.84123 D98 0.00137 -0.00009 0.00000 0.00106 0.00117 0.00254 Item Value Threshold Converged? Maximum Force 0.006124 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.116454 0.001800 NO RMS Displacement 0.027901 0.001200 NO Predicted change in Energy= 3.781254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231118 -0.731919 -0.905141 2 6 0 0.188424 0.683343 -0.978743 3 6 0 -0.321265 1.059134 -2.312854 4 8 0 -0.727020 -0.096614 -2.969107 5 6 0 -0.261884 -1.188861 -2.231447 6 1 0 0.982730 -1.324329 -0.404754 7 1 0 0.944041 1.307695 -0.523324 8 8 0 -0.400501 2.137003 -2.840907 9 8 0 -0.305802 -2.299057 -2.692538 10 6 0 -1.575653 1.252633 0.238785 11 6 0 -1.281891 0.685740 1.617374 12 6 0 -1.284664 -0.866044 1.617012 13 6 0 -1.598438 -1.386656 0.224783 14 6 0 -2.612184 -0.755977 -0.524428 15 6 0 -2.602129 0.635162 -0.513636 16 1 0 -1.403507 2.321847 0.140060 17 1 0 -2.072243 1.039325 2.291616 18 1 0 -0.360965 1.119295 2.003923 19 1 0 -2.076730 -1.226621 2.285614 20 1 0 -0.369316 -1.301055 2.012956 21 1 0 -1.456167 -2.454410 0.075226 22 1 0 -3.173079 -1.303128 -1.278455 23 1 0 -3.157725 1.199760 -1.258738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417817 0.000000 3 C 2.344068 1.476772 0.000000 4 O 2.362539 2.325493 1.389625 0.000000 5 C 1.486921 2.297214 2.250253 1.397675 0.000000 6 H 1.079935 2.234084 3.319962 3.317595 2.214549 7 H 2.194098 1.080823 2.205720 3.278168 3.256491 8 O 3.518074 2.434670 1.202879 2.260994 3.384085 9 O 2.437005 3.475063 3.379622 2.259352 1.202941 10 C 2.917436 2.217755 2.849876 3.582068 3.713345 11 C 3.265277 2.983564 4.063117 4.685698 4.400906 12 C 2.945647 3.362816 4.480881 4.683532 3.995113 13 C 2.247817 2.987682 3.748689 3.553099 2.803313 14 C 2.868778 3.181423 3.426574 3.156748 2.936871 15 C 3.170090 2.829458 2.935861 3.175037 3.428510 16 H 3.618000 2.543750 2.963525 3.996687 4.387758 17 H 4.319958 3.991565 4.926202 5.547539 5.357268 18 H 3.498601 3.064014 4.317379 5.132588 4.824497 19 H 3.968855 4.408504 5.426992 5.541725 4.868155 20 H 3.033106 3.633066 4.928026 5.138052 4.247245 21 H 2.602888 3.696082 4.397263 3.919033 2.889406 22 H 3.471915 3.916069 3.844881 3.208922 3.065339 23 H 3.916716 3.397322 3.029264 3.242571 3.877830 6 7 8 9 10 6 H 0.000000 7 H 2.634978 0.000000 8 O 4.452976 2.804771 0.000000 9 O 2.800779 4.390473 4.439550 0.000000 10 C 3.687845 2.633002 3.412858 4.776995 0.000000 11 C 3.641138 3.150268 4.770669 5.332645 1.519266 12 C 3.072236 3.778002 5.447300 4.645850 2.544205 13 C 2.657560 3.779337 4.821793 3.318757 2.639425 14 C 3.641531 4.111627 4.315896 3.521534 2.385667 15 C 4.086890 3.609392 3.538203 4.316291 1.414588 16 H 4.391531 2.641886 3.150612 5.530038 1.087474 17 H 4.710641 4.134474 5.508395 6.253552 2.122785 18 H 3.684907 2.850528 4.950725 5.809038 2.146849 19 H 4.075282 4.841275 6.356487 5.391503 3.253811 20 H 2.770179 3.868229 5.948210 4.810584 3.335304 21 H 2.730509 4.502521 5.540698 3.001333 3.712572 22 H 4.246710 4.933284 4.686464 3.348549 3.374270 23 H 4.923787 4.168569 3.314207 4.736134 2.179064 11 12 13 14 15 11 C 0.000000 12 C 1.551787 0.000000 13 C 2.516811 1.519142 0.000000 14 C 2.904400 2.521941 1.409523 0.000000 15 C 2.507347 2.920444 2.374954 1.391217 0.000000 16 H 2.207734 3.515417 3.714589 3.372750 2.170004 17 H 1.097398 2.169287 3.222061 3.383009 2.883325 18 H 1.088805 2.223621 3.313076 3.870038 3.405188 19 H 2.176106 1.097458 2.121650 2.899060 3.402657 20 H 2.221854 1.088056 2.171550 3.430143 3.888194 21 H 3.502732 2.220230 1.087523 2.140241 3.347453 22 H 3.989739 3.484377 2.178577 1.087444 2.160532 23 H 3.472029 4.005726 3.364782 2.159105 1.087490 16 17 18 19 20 16 H 0.000000 17 H 2.592539 0.000000 18 H 2.450920 1.737135 0.000000 19 H 4.200982 2.265958 2.920021 0.000000 20 H 4.207458 2.907747 2.420381 1.730649 0.000000 21 H 4.776987 4.183075 4.206032 2.603532 2.503252 22 H 4.275981 4.409573 4.954809 3.729668 4.323711 23 H 2.508584 3.716049 4.298058 4.429255 4.973256 21 22 23 21 H 0.000000 22 H 2.470969 0.000000 23 H 4.245906 2.503013 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.362882 0.702947 -1.111790 2 6 0 0.455114 -0.711608 -1.084729 3 6 0 1.564737 -1.082800 -0.183724 4 8 0 2.026583 0.069203 0.441292 5 6 0 1.449151 1.164358 -0.207326 6 1 0 0.114711 1.311803 -1.968506 7 1 0 0.281945 -1.317855 -1.962598 8 8 0 2.066963 -2.154188 0.032645 9 8 0 1.843293 2.279673 0.011291 10 6 0 -1.248461 -1.357966 0.179585 11 6 0 -2.474276 -0.803623 -0.526285 12 6 0 -2.514531 0.747037 -0.482990 13 6 0 -1.310041 1.279028 0.274624 14 6 0 -0.909261 0.627233 1.458386 15 6 0 -0.880660 -0.762815 1.409047 16 1 0 -1.072458 -2.419225 0.020365 17 1 0 -3.356926 -1.193711 -0.003751 18 1 0 -2.534146 -1.212660 -1.533559 19 1 0 -3.410665 1.070666 0.061641 20 1 0 -2.607311 1.205652 -1.465299 21 1 0 -1.150159 2.353128 0.215853 22 1 0 -0.388964 1.167483 2.245759 23 1 0 -0.338667 -1.333537 2.159484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2534836 0.8354896 0.6442825 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6916909188 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.57D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006420 0.001717 0.002008 Ang= -0.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.674578671 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018418092 0.006341476 -0.013124182 2 6 -0.004338466 -0.005469975 0.018044670 3 6 0.000284208 0.008065666 -0.005048620 4 8 0.003681938 -0.000762369 0.008098490 5 6 0.000981608 -0.017094552 -0.000850987 6 1 -0.001166195 -0.000992211 0.004575014 7 1 -0.002988589 0.005285644 0.004414804 8 8 -0.000769206 0.001791689 0.002357070 9 8 -0.000084452 -0.001808921 0.000131978 10 6 0.000730344 0.009653136 -0.003839036 11 6 0.003199994 0.000959818 -0.004012131 12 6 -0.002223851 0.002093726 -0.007057397 13 6 0.005123166 -0.015184087 -0.002037727 14 6 0.006321725 0.006034865 0.000788407 15 6 0.005269651 0.000981071 -0.001866346 16 1 -0.004731749 0.000724644 -0.000606694 17 1 -0.000545330 0.001853637 -0.001851042 18 1 0.005699658 -0.001894545 0.001370696 19 1 -0.001154971 -0.000269119 -0.001161332 20 1 0.006302917 0.000515251 -0.001571257 21 1 -0.000657696 -0.000827616 0.000771216 22 1 -0.000099987 0.000076822 0.001439091 23 1 -0.000416624 -0.000074050 0.001035316 ------------------------------------------------------------------- Cartesian Forces: Max 0.018418092 RMS 0.005603149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009707634 RMS 0.002798595 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00758 0.00908 0.01133 0.01175 0.01424 Eigenvalues --- 0.01459 0.01640 0.01691 0.01843 0.02178 Eigenvalues --- 0.02281 0.02443 0.02539 0.02705 0.02791 Eigenvalues --- 0.03030 0.03579 0.04022 0.04119 0.04323 Eigenvalues --- 0.04659 0.05188 0.05315 0.05402 0.06077 Eigenvalues --- 0.06255 0.06612 0.07015 0.08316 0.08778 Eigenvalues --- 0.10390 0.11965 0.13247 0.14373 0.15176 Eigenvalues --- 0.15388 0.18899 0.22205 0.24010 0.24991 Eigenvalues --- 0.24999 0.25576 0.28192 0.31958 0.32264 Eigenvalues --- 0.32834 0.32902 0.33912 0.33912 0.34391 Eigenvalues --- 0.35080 0.35080 0.35108 0.35108 0.35353 Eigenvalues --- 0.35470 0.39159 0.41230 0.43679 0.44111 Eigenvalues --- 0.46328 1.03750 1.037541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D49 D43 D42 D41 D33 1 0.22558 0.21306 0.18825 0.18290 -0.18169 D17 D37 D48 D20 D34 1 -0.17241 0.16963 0.16143 0.15271 -0.14834 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02611 0.02611 -0.01161 0.01459 2 R2 0.02068 0.02068 0.00094 0.00908 3 R3 0.00033 0.00033 0.00072 0.01133 4 R4 -0.11094 -0.11094 -0.00031 0.01175 5 R5 -0.01189 -0.01189 -0.00082 0.01424 6 R6 0.00187 0.00187 0.00083 0.00758 7 R7 -0.12495 -0.12495 -0.00100 0.01640 8 R8 -0.02339 -0.02339 -0.00519 0.01691 9 R9 0.00114 0.00114 -0.00154 0.01843 10 R10 0.00484 0.00484 -0.00005 0.02178 11 R11 0.00116 0.00116 0.00090 0.02281 12 R12 0.31555 0.31555 0.00081 0.02443 13 R13 0.39034 0.39034 0.00078 0.02539 14 R14 0.00701 0.00701 -0.00259 0.02705 15 R15 0.02837 0.02837 0.00018 0.02791 16 R16 0.00018 0.00018 0.00051 0.03030 17 R17 -0.00677 -0.00677 0.00013 0.03579 18 R18 -0.00104 -0.00104 -0.00111 0.04022 19 R19 -0.00922 -0.00922 0.00035 0.04119 20 R20 0.04442 0.04442 -0.00153 0.04323 21 R21 -0.00103 -0.00103 -0.00075 0.04659 22 R22 -0.01142 -0.01142 -0.00323 0.05188 23 R23 0.03550 0.03550 0.00035 0.05315 24 R24 0.00019 0.00019 -0.00067 0.05402 25 R25 -0.04302 -0.04302 0.00044 0.06077 26 R26 -0.00019 -0.00019 0.00383 0.06255 27 R27 -0.00018 -0.00018 0.00328 0.06612 28 A1 -0.07153 -0.07153 -0.00026 0.07015 29 A2 0.01664 0.01664 0.00205 0.08316 30 A3 -0.01050 -0.01050 -0.00126 0.08778 31 A4 -0.01342 -0.01342 0.00260 0.10390 32 A5 0.00422 0.00422 -0.00771 0.11965 33 A6 0.04315 0.04315 0.00230 0.13247 34 A7 0.03820 0.03820 0.00424 0.14373 35 A8 -0.10309 -0.10309 0.00307 0.15176 36 A9 0.01401 0.01401 -0.00024 0.15388 37 A10 -0.01630 -0.01630 -0.00131 0.18899 38 A11 -0.01238 -0.01238 0.00607 0.22205 39 A12 0.05970 0.05970 0.00742 0.24010 40 A13 -0.00091 -0.00091 -0.00190 0.24991 41 A14 0.00331 0.00331 0.00011 0.24999 42 A15 -0.00303 -0.00303 -0.00123 0.25576 43 A16 -0.03146 -0.03146 0.00100 0.28192 44 A17 0.04534 0.04534 0.00224 0.31958 45 A18 -0.02069 -0.02069 0.00036 0.32264 46 A19 -0.02461 -0.02461 0.00089 0.32834 47 A20 -0.08813 -0.08813 0.00125 0.32902 48 A21 -0.09042 -0.09042 0.00000 0.33912 49 A22 0.04462 0.04462 0.00013 0.33912 50 A23 0.10367 0.10367 -0.00173 0.34391 51 A24 -0.03350 -0.03350 -0.00025 0.35080 52 A25 -0.04681 -0.04681 -0.00050 0.35080 53 A26 -0.01697 -0.01697 -0.00018 0.35108 54 A27 -0.00629 -0.00629 0.00023 0.35108 55 A28 -0.01802 -0.01802 0.00054 0.35353 56 A29 0.01729 0.01729 0.00208 0.35470 57 A30 -0.02137 -0.02137 0.00166 0.39159 58 A31 -0.00902 -0.00902 0.00116 0.41230 59 A32 0.03601 0.03601 0.00189 0.43679 60 A33 -0.00442 -0.00442 -0.00053 0.44111 61 A34 -0.04981 -0.04981 -0.00166 0.46328 62 A35 0.00387 0.00387 0.00086 1.03750 63 A36 0.02068 0.02068 -0.00018 1.03754 64 A37 0.01470 0.01470 0.000001000.00000 65 A38 0.03082 0.03082 0.000001000.00000 66 A39 -0.01854 -0.01854 0.000001000.00000 67 A40 0.07911 0.07911 0.000001000.00000 68 A41 0.05923 0.05923 0.000001000.00000 69 A42 -0.03183 -0.03183 0.000001000.00000 70 A43 -0.04788 -0.04788 0.000001000.00000 71 A44 -0.00438 -0.00438 0.000001000.00000 72 A45 -0.01355 -0.01355 0.000001000.00000 73 A46 -0.02946 -0.02946 0.000001000.00000 74 A47 0.00437 0.00437 0.000001000.00000 75 A48 0.01100 0.01100 0.000001000.00000 76 A49 -0.03561 -0.03561 0.000001000.00000 77 A50 0.00933 0.00933 0.000001000.00000 78 A51 0.01529 0.01529 0.000001000.00000 79 A52 -0.04656 -0.04656 0.000001000.00000 80 A53 -0.03804 -0.03804 0.000001000.00000 81 D1 0.00638 0.00638 0.000001000.00000 82 D2 0.12151 0.12151 0.000001000.00000 83 D3 -0.04389 -0.04389 0.000001000.00000 84 D4 -0.10775 -0.10775 0.000001000.00000 85 D5 0.00738 0.00738 0.000001000.00000 86 D6 -0.15802 -0.15802 0.000001000.00000 87 D7 -0.06235 -0.06235 0.000001000.00000 88 D8 0.05278 0.05278 0.000001000.00000 89 D9 -0.11262 -0.11262 0.000001000.00000 90 D10 -0.06041 -0.06041 0.000001000.00000 91 D11 -0.06765 -0.06765 0.000001000.00000 92 D12 0.02683 0.02683 0.000001000.00000 93 D13 0.01958 0.01958 0.000001000.00000 94 D14 -0.09130 -0.09130 0.000001000.00000 95 D15 -0.09855 -0.09855 0.000001000.00000 96 D16 0.12954 0.12954 0.000001000.00000 97 D17 -0.01414 -0.01414 0.000001000.00000 98 D18 -0.12568 -0.12568 0.000001000.00000 99 D19 -0.07038 -0.07038 0.000001000.00000 100 D20 -0.12574 -0.12574 0.000001000.00000 101 D21 -0.01737 -0.01737 0.000001000.00000 102 D22 0.03793 0.03793 0.000001000.00000 103 D23 -0.01743 -0.01743 0.000001000.00000 104 D24 -0.13798 -0.13798 0.000001000.00000 105 D25 -0.08268 -0.08268 0.000001000.00000 106 D26 -0.13804 -0.13804 0.000001000.00000 107 D27 0.04847 0.04847 0.000001000.00000 108 D28 0.09810 0.09810 0.000001000.00000 109 D29 -0.09983 -0.09983 0.000001000.00000 110 D30 -0.05020 -0.05020 0.000001000.00000 111 D31 0.02804 0.02804 0.000001000.00000 112 D32 0.07767 0.07767 0.000001000.00000 113 D33 -0.05654 -0.05654 0.000001000.00000 114 D34 0.05587 0.05587 0.000001000.00000 115 D35 -0.09202 -0.09202 0.000001000.00000 116 D36 -0.15086 -0.15086 0.000001000.00000 117 D37 -0.13445 -0.13445 0.000001000.00000 118 D38 -0.02321 -0.02321 0.000001000.00000 119 D39 -0.08206 -0.08206 0.000001000.00000 120 D40 -0.06564 -0.06564 0.000001000.00000 121 D41 0.10954 0.10954 0.000001000.00000 122 D42 0.05069 0.05069 0.000001000.00000 123 D43 0.06711 0.06711 0.000001000.00000 124 D44 -0.08026 -0.08026 0.000001000.00000 125 D45 -0.12444 -0.12444 0.000001000.00000 126 D46 0.09268 0.09268 0.000001000.00000 127 D47 0.09913 0.09913 0.000001000.00000 128 D48 -0.08931 -0.08931 0.000001000.00000 129 D49 0.07659 0.07659 0.000001000.00000 130 D50 0.01332 0.01332 0.000001000.00000 131 D51 0.02389 0.02389 0.000001000.00000 132 D52 0.03060 0.03060 0.000001000.00000 133 D53 0.15606 0.15606 0.000001000.00000 134 D54 0.16662 0.16662 0.000001000.00000 135 D55 0.17333 0.17333 0.000001000.00000 136 D56 0.03214 0.03214 0.000001000.00000 137 D57 0.04270 0.04270 0.000001000.00000 138 D58 0.04941 0.04941 0.000001000.00000 139 D59 -0.04238 -0.04238 0.000001000.00000 140 D60 -0.00482 -0.00482 0.000001000.00000 141 D61 -0.15066 -0.15066 0.000001000.00000 142 D62 -0.11310 -0.11310 0.000001000.00000 143 D63 -0.01601 -0.01601 0.000001000.00000 144 D64 0.02155 0.02155 0.000001000.00000 145 D65 -0.01031 -0.01031 0.000001000.00000 146 D66 -0.00137 -0.00137 0.000001000.00000 147 D67 0.00667 0.00667 0.000001000.00000 148 D68 -0.00559 -0.00559 0.000001000.00000 149 D69 0.00336 0.00336 0.000001000.00000 150 D70 0.01140 0.01140 0.000001000.00000 151 D71 0.00456 0.00456 0.000001000.00000 152 D72 0.01351 0.01351 0.000001000.00000 153 D73 0.02155 0.02155 0.000001000.00000 154 D74 0.01516 0.01516 0.000001000.00000 155 D75 0.00148 0.00148 0.000001000.00000 156 D76 0.00742 0.00742 0.000001000.00000 157 D77 -0.02891 -0.02891 0.000001000.00000 158 D78 -0.14264 -0.14264 0.000001000.00000 159 D79 -0.01915 -0.01915 0.000001000.00000 160 D80 -0.04326 -0.04326 0.000001000.00000 161 D81 -0.15700 -0.15700 0.000001000.00000 162 D82 -0.03350 -0.03350 0.000001000.00000 163 D83 -0.04092 -0.04092 0.000001000.00000 164 D84 -0.15465 -0.15465 0.000001000.00000 165 D85 -0.03116 -0.03116 0.000001000.00000 166 D86 0.02285 0.02285 0.000001000.00000 167 D87 -0.00289 -0.00289 0.000001000.00000 168 D88 0.01884 0.01884 0.000001000.00000 169 D89 0.03580 0.03580 0.000001000.00000 170 D90 -0.01411 -0.01411 0.000001000.00000 171 D91 0.16512 0.16512 0.000001000.00000 172 D92 0.11522 0.11522 0.000001000.00000 173 D93 0.04232 0.04232 0.000001000.00000 174 D94 -0.00759 -0.00759 0.000001000.00000 175 D95 -0.00983 -0.00983 0.000001000.00000 176 D96 -0.04853 -0.04853 0.000001000.00000 177 D97 0.04119 0.04119 0.000001000.00000 178 D98 0.00249 0.00249 0.000001000.00000 RFO step: Lambda0=2.101053048D-02 Lambda=-3.94275026D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.03146189 RMS(Int)= 0.00109917 Iteration 2 RMS(Cart)= 0.00110756 RMS(Int)= 0.00057239 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00057239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67929 0.00247 0.00000 0.01415 0.01484 2.69412 R2 2.80987 -0.00142 0.00000 0.00922 0.00921 2.81909 R3 2.04078 0.00196 0.00000 0.00119 0.00109 2.04187 R4 5.51316 -0.00313 0.00000 -0.08930 -0.08947 5.42368 R5 2.79070 -0.00026 0.00000 -0.00563 -0.00552 2.78517 R6 2.04246 0.00359 0.00000 0.00280 0.00260 2.04506 R7 5.64590 -0.00798 0.00000 -0.11309 -0.11441 5.53149 R8 2.62601 0.00504 0.00000 -0.00978 -0.00992 2.61609 R9 2.27311 0.00062 0.00000 0.00067 0.00067 2.27378 R10 2.64122 0.00249 0.00000 0.00312 0.00295 2.64418 R11 2.27323 0.00162 0.00000 0.00081 0.00081 2.27404 R12 5.23488 -0.00688 0.00000 0.13394 0.13452 5.36940 R13 5.38672 -0.00771 0.00000 0.16346 0.16360 5.55032 R14 2.87100 0.00315 0.00000 0.00450 0.00439 2.87539 R15 2.67318 -0.00323 0.00000 0.01345 0.01370 2.68688 R16 2.05503 0.00002 0.00000 0.00010 0.00010 2.05513 R17 2.93245 0.00667 0.00000 -0.00121 -0.00047 2.93198 R18 2.07378 -0.00014 0.00000 -0.00059 -0.00059 2.07319 R19 2.05754 0.00266 0.00000 -0.00399 -0.00388 2.05366 R20 2.87076 -0.00014 0.00000 0.02169 0.02164 2.89240 R21 2.07389 0.00021 0.00000 -0.00044 -0.00044 2.07346 R22 2.05613 0.00316 0.00000 -0.00472 -0.00456 2.05157 R23 2.66361 0.00001 0.00000 0.01858 0.01858 2.68219 R24 2.05512 0.00062 0.00000 0.00035 0.00035 2.05547 R25 2.62902 0.00359 0.00000 -0.02042 -0.02013 2.60889 R26 2.05497 -0.00098 0.00000 -0.00049 -0.00049 2.05449 R27 2.05506 -0.00054 0.00000 -0.00030 -0.00030 2.05476 A1 1.82396 0.00751 0.00000 -0.02968 -0.02954 1.79441 A2 2.20506 -0.00114 0.00000 0.00255 0.00179 2.20684 A3 0.82670 -0.00418 0.00000 -0.01557 -0.01499 0.81171 A4 2.06631 -0.00564 0.00000 -0.00910 -0.01006 2.05625 A5 1.93206 0.00446 0.00000 0.00404 0.00344 1.93550 A6 2.24272 0.00144 0.00000 0.02607 0.02491 2.26763 A7 1.88736 -0.00092 0.00000 0.01637 0.01582 1.90318 A8 2.13376 0.00315 0.00000 -0.04957 -0.04912 2.08464 A9 0.80307 -0.00267 0.00000 0.00072 0.00171 0.80478 A10 2.06570 -0.00186 0.00000 -0.01058 -0.01250 2.05321 A11 1.91113 0.00037 0.00000 -0.00616 -0.00664 1.90449 A12 2.27656 0.00173 0.00000 0.03487 0.03453 2.31109 A13 1.89206 -0.00557 0.00000 -0.00252 -0.00256 1.88950 A14 2.27489 0.00009 0.00000 0.00122 0.00116 2.27605 A15 2.11614 0.00550 0.00000 0.00108 0.00103 2.11718 A16 1.87920 0.00890 0.00000 -0.01058 -0.01096 1.86824 A17 1.91873 -0.00971 0.00000 0.01611 0.01584 1.93457 A18 2.26220 0.00401 0.00000 -0.00753 -0.00740 2.25480 A19 2.10224 0.00570 0.00000 -0.00856 -0.00843 2.09381 A20 1.63093 0.00017 0.00000 -0.04676 -0.04727 1.58366 A21 1.58613 0.00111 0.00000 -0.04559 -0.04624 1.53989 A22 1.55302 -0.00207 0.00000 0.02013 0.02047 1.57349 A23 1.51467 -0.00399 0.00000 0.04601 0.04732 1.56199 A24 2.13552 0.00441 0.00000 -0.00950 -0.01013 2.12539 A25 2.04888 -0.00241 0.00000 -0.02639 -0.02832 2.02056 A26 2.00274 0.00264 0.00000 -0.00561 -0.00570 1.99704 A27 2.08950 0.00015 0.00000 -0.00328 -0.00378 2.08572 A28 1.95258 0.00019 0.00000 -0.00900 -0.01004 1.94254 A29 1.87342 -0.00217 0.00000 0.00525 0.00567 1.87909 A30 1.91465 0.00304 0.00000 -0.00707 -0.00706 1.90758 A31 1.89764 0.00079 0.00000 -0.00357 -0.00377 1.89388 A32 1.98208 -0.00142 0.00000 0.01596 0.01709 1.99917 A33 1.83665 -0.00060 0.00000 -0.00146 -0.00175 1.83491 A34 1.92121 0.00323 0.00000 -0.02322 -0.02402 1.89719 A35 1.90679 -0.00080 0.00000 0.00161 0.00130 1.90809 A36 1.98037 -0.00164 0.00000 0.00927 0.01028 1.99065 A37 1.87199 -0.00168 0.00000 0.00591 0.00602 1.87802 A38 1.95007 -0.00017 0.00000 0.01445 0.01451 1.96459 A39 1.82772 0.00083 0.00000 -0.00720 -0.00728 1.82044 A40 1.57900 -0.00253 0.00000 0.03813 0.03858 1.61758 A41 1.47668 -0.00464 0.00000 0.02485 0.02602 1.50269 A42 2.14911 0.00371 0.00000 -0.01200 -0.01274 2.13637 A43 2.07412 -0.00526 0.00000 -0.02954 -0.03135 2.04277 A44 2.02137 0.00282 0.00000 0.00095 0.00098 2.02235 A45 2.04913 0.00324 0.00000 -0.00423 -0.00454 2.04458 A46 2.02427 0.00455 0.00000 -0.01190 -0.01301 2.01126 A47 2.11110 -0.00246 0.00000 0.00065 0.00100 2.11210 A48 2.10858 -0.00189 0.00000 0.00455 0.00502 2.11360 A49 2.03292 0.00164 0.00000 -0.01825 -0.01907 2.01384 A50 2.10428 -0.00065 0.00000 0.00470 0.00499 2.10927 A51 2.10614 -0.00084 0.00000 0.00776 0.00816 2.11431 A52 1.66974 -0.00495 0.00000 -0.03276 -0.03239 1.63735 A53 1.66731 -0.00339 0.00000 -0.02653 -0.02638 1.64093 D1 0.00326 0.00039 0.00000 0.00220 0.00213 0.00539 D2 -2.49103 0.00079 0.00000 0.06550 0.06480 -2.42623 D3 1.74692 0.00132 0.00000 -0.02140 -0.02145 1.72548 D4 2.50143 -0.00002 0.00000 -0.05793 -0.05765 2.44378 D5 0.00713 0.00037 0.00000 0.00537 0.00502 0.01216 D6 -2.03810 0.00091 0.00000 -0.08154 -0.08123 -2.11932 D7 -1.82856 0.00105 0.00000 -0.02918 -0.02944 -1.85800 D8 1.96033 0.00145 0.00000 0.03413 0.03323 1.99356 D9 -0.08490 0.00198 0.00000 -0.05278 -0.05302 -0.13792 D10 -0.12617 0.00078 0.00000 -0.02932 -0.02929 -0.15546 D11 3.02276 0.00102 0.00000 -0.03339 -0.03310 2.98966 D12 -2.68620 -0.00031 0.00000 0.01893 0.01793 -2.66827 D13 0.46273 -0.00007 0.00000 0.01486 0.01412 0.47685 D14 0.73688 -0.00154 0.00000 -0.05409 -0.05400 0.68288 D15 -2.39738 -0.00130 0.00000 -0.05816 -0.05781 -2.45519 D16 1.55414 -0.00237 0.00000 0.06261 0.06241 1.61655 D17 -2.30857 0.00153 0.00000 -0.01031 -0.01015 -2.31872 D18 -2.16752 0.00084 0.00000 -0.06160 -0.06114 -2.22866 D19 2.06476 0.00290 0.00000 -0.03141 -0.03079 2.03397 D20 -0.09104 0.00406 0.00000 -0.05726 -0.05699 -0.14804 D21 2.52878 -0.00413 0.00000 -0.01050 -0.01005 2.51874 D22 0.47787 -0.00207 0.00000 0.01969 0.02031 0.49818 D23 -1.67793 -0.00091 0.00000 -0.00616 -0.00590 -1.68383 D24 -0.29525 -0.00415 0.00000 -0.08507 -0.08532 -0.38057 D25 -2.34616 -0.00208 0.00000 -0.05487 -0.05497 -2.40113 D26 1.78123 -0.00093 0.00000 -0.08072 -0.08118 1.70005 D27 0.12017 -0.00132 0.00000 0.02521 0.02522 0.14539 D28 -3.00634 -0.00224 0.00000 0.04302 0.04318 -2.96316 D29 2.64364 0.00043 0.00000 -0.05252 -0.05215 2.59149 D30 -0.48287 -0.00048 0.00000 -0.03471 -0.03419 -0.51705 D31 -0.73077 0.00165 0.00000 0.02221 0.02162 -0.70915 D32 2.42590 0.00074 0.00000 0.04002 0.03958 2.46549 D33 -1.44463 0.00024 0.00000 -0.03221 -0.02974 -1.47437 D34 2.40613 0.00008 0.00000 0.03014 0.03022 2.43635 D35 1.99174 0.00456 0.00000 -0.03726 -0.03735 1.95439 D36 -2.21574 -0.00027 0.00000 -0.07197 -0.07212 -2.28786 D37 -0.13227 0.00142 0.00000 -0.06295 -0.06307 -0.19534 D38 -2.60320 0.00226 0.00000 -0.00827 -0.00855 -2.61176 D39 -0.52750 -0.00256 0.00000 -0.04297 -0.04332 -0.57082 D40 1.55597 -0.00087 0.00000 -0.03396 -0.03427 1.52170 D41 0.26835 0.00300 0.00000 0.06915 0.07027 0.33862 D42 2.34406 -0.00182 0.00000 0.03445 0.03550 2.37956 D43 -1.85566 -0.00013 0.00000 0.04346 0.04455 -1.81111 D44 -0.19828 0.00049 0.00000 -0.04142 -0.04100 -0.23929 D45 2.92987 0.00126 0.00000 -0.05730 -0.05701 2.87286 D46 0.20413 -0.00087 0.00000 0.04638 0.04650 0.25063 D47 -2.94402 -0.00109 0.00000 0.05001 0.04990 -2.89412 D48 0.16999 0.00136 0.00000 -0.04689 -0.04644 0.12355 D49 -0.21327 -0.00405 0.00000 0.03676 0.03657 -0.17671 D50 -0.75991 0.00307 0.00000 0.01526 0.01440 -0.74551 D51 -2.84026 0.00337 0.00000 0.02154 0.02127 -2.81899 D52 1.45608 0.00370 0.00000 0.02401 0.02387 1.47995 D53 0.73842 -0.00238 0.00000 0.07910 0.07839 0.81681 D54 -1.34193 -0.00208 0.00000 0.08538 0.08526 -1.25667 D55 2.95441 -0.00176 0.00000 0.08784 0.08786 3.04227 D56 -2.95092 -0.00163 0.00000 0.01670 0.01641 -2.93451 D57 1.25191 -0.00133 0.00000 0.02298 0.02328 1.27519 D58 -0.73493 -0.00100 0.00000 0.02545 0.02588 -0.70905 D59 0.75025 -0.00255 0.00000 -0.02969 -0.02962 0.72063 D60 -2.09386 -0.00294 0.00000 -0.00983 -0.01023 -2.10408 D61 -0.77136 0.00168 0.00000 -0.07858 -0.07755 -0.84891 D62 2.66772 0.00129 0.00000 -0.05873 -0.05816 2.60956 D63 2.94611 0.00014 0.00000 -0.01171 -0.01106 2.93505 D64 0.10200 -0.00025 0.00000 0.00815 0.00834 0.11033 D65 -0.01042 0.00111 0.00000 -0.00244 -0.00260 -0.01302 D66 -2.06170 0.00174 0.00000 0.00299 0.00322 -2.05848 D67 2.18947 0.00222 0.00000 0.00530 0.00521 2.19468 D68 2.05557 -0.00095 0.00000 -0.00367 -0.00399 2.05158 D69 0.00430 -0.00032 0.00000 0.00177 0.00183 0.00613 D70 -2.02772 0.00016 0.00000 0.00407 0.00381 -2.02391 D71 -2.18946 -0.00202 0.00000 0.00174 0.00163 -2.18783 D72 2.04244 -0.00139 0.00000 0.00717 0.00745 2.04990 D73 0.01043 -0.00091 0.00000 0.00948 0.00944 0.01986 D74 -0.59865 0.00073 0.00000 0.00990 0.01043 -0.58823 D75 1.60063 0.00234 0.00000 0.00440 0.00433 1.60496 D76 -2.60906 0.00214 0.00000 0.00788 0.00806 -2.60099 D77 0.73515 -0.00349 0.00000 -0.02336 -0.02266 0.71249 D78 -0.73270 0.00296 0.00000 -0.07426 -0.07300 -0.80570 D79 2.96352 0.00039 0.00000 -0.01355 -0.01282 2.95070 D80 2.80788 -0.00364 0.00000 -0.03084 -0.03084 2.77704 D81 1.34004 0.00281 0.00000 -0.08175 -0.08119 1.25885 D82 -1.24693 0.00023 0.00000 -0.02104 -0.02101 -1.26794 D83 -1.48177 -0.00371 0.00000 -0.02852 -0.02838 -1.51015 D84 -2.94961 0.00274 0.00000 -0.07943 -0.07873 -3.02834 D85 0.74661 0.00017 0.00000 -0.01872 -0.01855 0.72806 D86 -1.53723 -0.00294 0.00000 0.00691 0.00727 -1.52997 D87 0.64726 -0.00002 0.00000 -0.00532 -0.00516 0.64211 D88 2.66801 -0.00161 0.00000 0.00456 0.00483 2.67283 D89 -0.75326 0.00249 0.00000 0.02315 0.02298 -0.73029 D90 2.09336 0.00297 0.00000 -0.00069 -0.00067 2.09269 D91 0.77495 -0.00237 0.00000 0.08419 0.08338 0.85833 D92 -2.66161 -0.00189 0.00000 0.06035 0.05973 -2.60188 D93 -2.92997 0.00005 0.00000 0.02397 0.02400 -2.90597 D94 -0.08334 0.00053 0.00000 0.00013 0.00036 -0.08299 D95 0.00585 -0.00021 0.00000 -0.00376 -0.00396 0.00189 D96 2.84962 0.00021 0.00000 -0.02420 -0.02401 2.82561 D97 -2.84123 -0.00059 0.00000 0.02075 0.02044 -2.82079 D98 0.00254 -0.00016 0.00000 0.00031 0.00039 0.00293 Item Value Threshold Converged? Maximum Force 0.009708 0.000450 NO RMS Force 0.002799 0.000300 NO Maximum Displacement 0.131507 0.001800 NO RMS Displacement 0.031843 0.001200 NO Predicted change in Energy= 4.359019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239240 -0.733048 -0.879143 2 6 0 0.159971 0.686501 -0.984646 3 6 0 -0.353315 1.041590 -2.319818 4 8 0 -0.762398 -0.120881 -2.950538 5 6 0 -0.243033 -1.191455 -2.214333 6 1 0 1.029950 -1.298441 -0.407326 7 1 0 0.954603 1.295623 -0.573941 8 8 0 -0.417484 2.108514 -2.872379 9 8 0 -0.236211 -2.298357 -2.686371 10 6 0 -1.532449 1.234265 0.229104 11 6 0 -1.286226 0.676623 1.623251 12 6 0 -1.293549 -0.874890 1.619061 13 6 0 -1.568896 -1.360495 0.193902 14 6 0 -2.629484 -0.731129 -0.508679 15 6 0 -2.611108 0.649175 -0.489078 16 1 0 -1.338732 2.299834 0.130357 17 1 0 -2.099842 1.027035 2.270425 18 1 0 -0.384549 1.122696 2.034378 19 1 0 -2.110591 -1.235867 2.256275 20 1 0 -0.401886 -1.322795 2.046772 21 1 0 -1.418188 -2.423106 0.017104 22 1 0 -3.211017 -1.274549 -1.249279 23 1 0 -3.179656 1.229422 -1.211822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425669 0.000000 3 C 2.361357 1.473851 0.000000 4 O 2.380903 2.316757 1.384376 0.000000 5 C 1.491796 2.280627 2.238253 1.399237 0.000000 6 H 1.080511 2.242801 3.323671 3.326722 2.212963 7 H 2.172648 1.082197 2.196194 3.256193 3.211039 8 O 3.532527 2.432923 1.203232 2.257272 3.369458 9 O 2.437687 3.458642 3.362041 2.255672 1.203370 10 C 2.870090 2.153490 2.815046 3.541118 3.676560 11 C 3.252107 2.982065 4.068331 4.672254 4.393748 12 C 2.934380 3.365999 4.480146 4.661747 3.987318 13 C 2.194190 2.927140 3.683265 3.474850 2.754285 14 C 2.892546 3.165008 3.406420 3.133860 2.969226 15 C 3.191735 2.815290 2.933126 3.173247 3.460087 16 H 3.564753 2.468235 2.925335 3.960295 4.345944 17 H 4.299880 3.977210 4.911303 5.510437 5.336898 18 H 3.510200 3.098592 4.355063 5.151566 4.840130 19 H 3.950364 4.399376 5.405132 5.492878 4.845212 20 H 3.052839 3.680006 4.965862 5.152443 4.266087 21 H 2.531130 3.628187 4.312688 3.812768 2.806647 22 H 3.512050 3.908876 3.831060 3.197024 3.122045 23 H 3.956111 3.391088 3.041569 3.269493 3.935661 6 7 8 9 10 6 H 0.000000 7 H 2.600501 0.000000 8 O 4.447346 2.797540 0.000000 9 O 2.792318 4.335561 4.414518 0.000000 10 C 3.658624 2.614207 3.409787 4.760215 0.000000 11 C 3.659070 3.198771 4.797470 5.340963 1.521591 12 C 3.111959 3.817666 5.462712 4.656283 2.537241 13 C 2.668207 3.743340 4.770938 3.309322 2.595255 14 C 3.704534 4.117968 4.306227 3.595316 2.368667 15 C 4.130035 3.624830 3.552714 4.376777 1.421837 16 H 4.341353 2.600743 3.146700 5.503896 1.087526 17 H 4.730093 4.182367 5.518002 6.253093 2.128819 18 H 3.718148 2.937101 5.004916 5.831901 2.142227 19 H 4.118456 4.879957 6.352526 5.391840 3.247341 20 H 2.841363 3.945163 5.997680 4.835474 3.334764 21 H 2.727342 4.450665 5.466818 2.953204 3.665292 22 H 4.323801 4.941079 4.677969 3.458741 3.361154 23 H 4.975750 4.183704 3.340635 4.825286 2.188511 11 12 13 14 15 11 C 0.000000 12 C 1.551536 0.000000 13 C 2.504554 1.530590 0.000000 14 C 2.886388 2.516480 1.419355 0.000000 15 C 2.493591 2.915988 2.364622 1.380565 0.000000 16 H 2.205970 3.506730 3.668108 3.355763 2.174239 17 H 1.097083 2.166033 3.208449 3.330928 2.831788 18 H 1.086751 2.233633 3.310025 3.865687 3.398472 19 H 2.176675 1.097225 2.135965 2.858143 3.367620 20 H 2.226904 1.085642 2.190082 3.441307 3.898700 21 H 3.493629 2.231317 1.087710 2.146269 3.334395 22 H 3.970306 3.473297 2.187858 1.087187 2.153721 23 H 3.453738 3.999929 3.358315 2.154265 1.087333 16 17 18 19 20 16 H 0.000000 17 H 2.603689 0.000000 18 H 2.433396 1.734099 0.000000 19 H 4.197198 2.262972 2.931088 0.000000 20 H 4.204018 2.907710 2.445584 1.723694 0.000000 21 H 4.724966 4.176790 4.208386 2.627326 2.522519 22 H 4.264395 4.349749 4.951577 3.674418 4.330993 23 H 2.517186 3.651438 4.285071 4.387283 4.984803 21 22 23 21 H 0.000000 22 H 2.477326 0.000000 23 H 4.237215 2.504448 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.350390 0.728292 -1.105851 2 6 0 0.448827 -0.693592 -1.072884 3 6 0 1.552766 -1.078549 -0.175464 4 8 0 1.997832 0.058350 0.477126 5 6 0 1.450499 1.157289 -0.194161 6 1 0 0.149428 1.337779 -1.975129 7 1 0 0.326969 -1.256617 -1.989019 8 8 0 2.073143 -2.148050 0.006590 9 8 0 1.880559 2.262262 0.011214 10 6 0 -1.236628 -1.334134 0.104598 11 6 0 -2.486012 -0.761879 -0.548704 12 6 0 -2.510834 0.786766 -0.457342 13 6 0 -1.259270 1.254436 0.289370 14 6 0 -0.925927 0.565640 1.484782 15 6 0 -0.915039 -0.811427 1.387165 16 1 0 -1.062518 -2.387252 -0.103586 17 1 0 -3.355054 -1.156678 -0.007880 18 1 0 -2.576503 -1.156097 -1.557382 19 1 0 -3.383673 1.102027 0.128036 20 1 0 -2.635476 1.284571 -1.414041 21 1 0 -1.061420 2.323625 0.261016 22 1 0 -0.421986 1.074647 2.302664 23 1 0 -0.404667 -1.423561 2.126831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2644494 0.8352860 0.6474126 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.3240355434 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.52D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010411 0.001569 0.003191 Ang= -1.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.670056247 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033122338 0.002669667 -0.018854476 2 6 -0.004668831 0.002737264 0.031340222 3 6 0.001706625 0.009311192 -0.008075391 4 8 0.005026981 -0.002214193 0.009148236 5 6 0.002475925 -0.024311872 -0.001996375 6 1 -0.001362159 -0.000427442 0.004923167 7 1 -0.003855005 0.007532909 0.004096784 8 8 -0.002001323 0.002239425 0.003816037 9 8 -0.000762630 -0.001695532 0.000733326 10 6 0.007908971 0.016580886 -0.004511686 11 6 0.003799856 0.000855253 -0.004078299 12 6 -0.003678082 0.001989866 -0.010823892 13 6 0.012748950 -0.020092474 0.002679635 14 6 0.008198633 0.004957230 -0.003904591 15 6 0.005430467 -0.000002528 -0.006690284 16 1 -0.006730362 0.001469818 0.000680889 17 1 -0.000635033 0.002453829 -0.002550678 18 1 0.007506106 -0.002859234 0.002431086 19 1 -0.001616616 -0.000018740 -0.001981899 20 1 0.008552155 0.000280135 -0.002332233 21 1 -0.002417646 -0.001274636 0.002308532 22 1 -0.001029254 -0.000256715 0.001955276 23 1 -0.001475391 0.000075891 0.001686614 ------------------------------------------------------------------- Cartesian Forces: Max 0.033122338 RMS 0.008513896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012871098 RMS 0.004131175 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00755 0.00890 0.01115 0.01176 0.01442 Eigenvalues --- 0.01635 0.01686 0.01756 0.01851 0.02188 Eigenvalues --- 0.02303 0.02453 0.02512 0.02770 0.02851 Eigenvalues --- 0.03096 0.03668 0.04076 0.04265 0.04348 Eigenvalues --- 0.04658 0.05218 0.05363 0.05471 0.05983 Eigenvalues --- 0.06278 0.06757 0.06930 0.08280 0.08720 Eigenvalues --- 0.10422 0.11511 0.12999 0.14136 0.14970 Eigenvalues --- 0.15280 0.18768 0.22222 0.24000 0.24978 Eigenvalues --- 0.25000 0.25350 0.28143 0.31997 0.32224 Eigenvalues --- 0.32914 0.32988 0.33912 0.33912 0.34430 Eigenvalues --- 0.35080 0.35080 0.35108 0.35108 0.35409 Eigenvalues --- 0.35449 0.39209 0.40943 0.43665 0.44011 Eigenvalues --- 0.46363 1.03751 1.037541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D43 D41 D42 D49 D37 1 0.25432 0.22812 0.22657 0.20634 0.18818 D33 D17 R7 D20 D35 1 -0.17907 -0.17167 -0.17131 0.16579 0.16198 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02321 0.02321 -0.01695 0.01686 2 R2 0.02363 0.02363 0.00165 0.00890 3 R3 0.00473 0.00473 0.00175 0.01115 4 R4 -0.13459 -0.13459 -0.00044 0.01176 5 R5 -0.01342 -0.01342 -0.00190 0.01442 6 R6 0.00303 0.00303 0.00025 0.01635 7 R7 -0.15626 -0.15626 0.00260 0.00755 8 R8 -0.02562 -0.02562 -0.00689 0.01756 9 R9 0.00089 0.00089 -0.00250 0.01851 10 R10 0.00902 0.00902 0.00000 0.02188 11 R11 0.00091 0.00091 0.00161 0.02303 12 R12 0.28828 0.28828 0.00158 0.02453 13 R13 0.36949 0.36949 0.00219 0.02512 14 R14 0.00847 0.00847 -0.00326 0.02770 15 R15 0.02855 0.02855 -0.00380 0.02851 16 R16 0.00033 0.00033 0.00051 0.03096 17 R17 -0.00708 -0.00708 0.00071 0.03668 18 R18 -0.00106 -0.00106 -0.00071 0.04076 19 R19 -0.00845 -0.00845 0.00032 0.04265 20 R20 0.05540 0.05540 -0.00217 0.04348 21 R21 -0.00103 -0.00103 -0.00140 0.04658 22 R22 -0.01095 -0.01095 -0.00475 0.05218 23 R23 0.03494 0.03494 0.00087 0.05363 24 R24 0.00036 0.00036 -0.00115 0.05471 25 R25 -0.04247 -0.04247 0.00060 0.05983 26 R26 -0.00025 -0.00025 -0.00478 0.06278 27 R27 -0.00022 -0.00022 0.00880 0.06757 28 A1 -0.07995 -0.07995 -0.00135 0.06930 29 A2 0.02077 0.02077 0.00156 0.08280 30 A3 -0.01314 -0.01314 -0.00162 0.08720 31 A4 -0.01078 -0.01078 0.00312 0.10422 32 A5 0.00512 0.00512 -0.01075 0.11511 33 A6 0.03118 0.03118 0.00381 0.12999 34 A7 0.04413 0.04413 -0.00647 0.14136 35 A8 -0.11006 -0.11006 -0.00377 0.14970 36 A9 0.01720 0.01720 -0.00028 0.15280 37 A10 -0.01999 -0.01999 -0.00305 0.18768 38 A11 -0.01364 -0.01364 0.00772 0.22222 39 A12 0.05528 0.05528 0.00911 0.24000 40 A13 -0.00138 -0.00138 -0.00253 0.24978 41 A14 0.00389 0.00389 0.00062 0.25000 42 A15 -0.00414 -0.00414 -0.00250 0.25350 43 A16 -0.04011 -0.04011 0.00041 0.28143 44 A17 0.05047 0.05047 0.00531 0.31997 45 A18 -0.02366 -0.02366 0.00243 0.32224 46 A19 -0.02679 -0.02679 0.00184 0.32914 47 A20 -0.08096 -0.08096 0.00222 0.32988 48 A21 -0.08466 -0.08466 -0.00009 0.33912 49 A22 0.04407 0.04407 0.00009 0.33912 50 A23 0.10223 0.10223 -0.00275 0.34430 51 A24 -0.02968 -0.02968 -0.00013 0.35080 52 A25 -0.05107 -0.05107 -0.00034 0.35080 53 A26 -0.01774 -0.01774 0.00013 0.35108 54 A27 -0.00940 -0.00940 0.00024 0.35108 55 A28 -0.01898 -0.01898 0.00096 0.35409 56 A29 0.02106 0.02106 0.00216 0.35449 57 A30 -0.02312 -0.02312 0.00348 0.39209 58 A31 -0.01001 -0.01001 0.00066 0.40943 59 A32 0.03752 0.03752 0.00330 0.43665 60 A33 -0.00563 -0.00563 -0.00121 0.44011 61 A34 -0.05361 -0.05361 -0.00040 0.46363 62 A35 0.00509 0.00509 0.00064 1.03751 63 A36 0.01808 0.01808 -0.00018 1.03754 64 A37 0.01664 0.01664 0.000001000.00000 65 A38 0.03756 0.03756 0.000001000.00000 66 A39 -0.02160 -0.02160 0.000001000.00000 67 A40 0.08281 0.08281 0.000001000.00000 68 A41 0.05167 0.05167 0.000001000.00000 69 A42 -0.02824 -0.02824 0.000001000.00000 70 A43 -0.05307 -0.05307 0.000001000.00000 71 A44 -0.00398 -0.00398 0.000001000.00000 72 A45 -0.01480 -0.01480 0.000001000.00000 73 A46 -0.03201 -0.03201 0.000001000.00000 74 A47 0.00587 0.00587 0.000001000.00000 75 A48 0.01233 0.01233 0.000001000.00000 76 A49 -0.03697 -0.03697 0.000001000.00000 77 A50 0.01125 0.01125 0.000001000.00000 78 A51 0.01633 0.01633 0.000001000.00000 79 A52 -0.05109 -0.05109 0.000001000.00000 80 A53 -0.04230 -0.04230 0.000001000.00000 81 D1 0.00770 0.00770 0.000001000.00000 82 D2 0.11532 0.11532 0.000001000.00000 83 D3 -0.04855 -0.04855 0.000001000.00000 84 D4 -0.09845 -0.09845 0.000001000.00000 85 D5 0.00917 0.00917 0.000001000.00000 86 D6 -0.15470 -0.15470 0.000001000.00000 87 D7 -0.07375 -0.07375 0.000001000.00000 88 D8 0.03388 0.03388 0.000001000.00000 89 D9 -0.12999 -0.12999 0.000001000.00000 90 D10 -0.06680 -0.06680 0.000001000.00000 91 D11 -0.07428 -0.07428 0.000001000.00000 92 D12 0.00897 0.00897 0.000001000.00000 93 D13 0.00149 0.00149 0.000001000.00000 94 D14 -0.10577 -0.10577 0.000001000.00000 95 D15 -0.11325 -0.11325 0.000001000.00000 96 D16 0.12565 0.12565 0.000001000.00000 97 D17 -0.01435 -0.01435 0.000001000.00000 98 D18 -0.14229 -0.14229 0.000001000.00000 99 D19 -0.09072 -0.09072 0.000001000.00000 100 D20 -0.14309 -0.14309 0.000001000.00000 101 D21 -0.01679 -0.01679 0.000001000.00000 102 D22 0.03477 0.03477 0.000001000.00000 103 D23 -0.01760 -0.01760 0.000001000.00000 104 D24 -0.14227 -0.14227 0.000001000.00000 105 D25 -0.09070 -0.09070 0.000001000.00000 106 D26 -0.14308 -0.14308 0.000001000.00000 107 D27 0.05205 0.05205 0.000001000.00000 108 D28 0.11040 0.11040 0.000001000.00000 109 D29 -0.09557 -0.09557 0.000001000.00000 110 D30 -0.03723 -0.03723 0.000001000.00000 111 D31 0.02876 0.02876 0.000001000.00000 112 D32 0.08710 0.08710 0.000001000.00000 113 D33 -0.03538 -0.03538 0.000001000.00000 114 D34 0.06096 0.06096 0.000001000.00000 115 D35 -0.10461 -0.10461 0.000001000.00000 116 D36 -0.16125 -0.16125 0.000001000.00000 117 D37 -0.15156 -0.15156 0.000001000.00000 118 D38 -0.02653 -0.02653 0.000001000.00000 119 D39 -0.08318 -0.08318 0.000001000.00000 120 D40 -0.07349 -0.07349 0.000001000.00000 121 D41 0.11170 0.11170 0.000001000.00000 122 D42 0.05506 0.05506 0.000001000.00000 123 D43 0.06475 0.06475 0.000001000.00000 124 D44 -0.08408 -0.08408 0.000001000.00000 125 D45 -0.13591 -0.13591 0.000001000.00000 126 D46 0.10149 0.10149 0.000001000.00000 127 D47 0.10817 0.10817 0.000001000.00000 128 D48 -0.08536 -0.08536 0.000001000.00000 129 D49 0.06987 0.06987 0.000001000.00000 130 D50 0.01285 0.01285 0.000001000.00000 131 D51 0.02296 0.02296 0.000001000.00000 132 D52 0.03016 0.03016 0.000001000.00000 133 D53 0.14771 0.14771 0.000001000.00000 134 D54 0.15782 0.15782 0.000001000.00000 135 D55 0.16502 0.16502 0.000001000.00000 136 D56 0.02800 0.02800 0.000001000.00000 137 D57 0.03811 0.03811 0.000001000.00000 138 D58 0.04530 0.04530 0.000001000.00000 139 D59 -0.04075 -0.04075 0.000001000.00000 140 D60 -0.01182 -0.01182 0.000001000.00000 141 D61 -0.13952 -0.13952 0.000001000.00000 142 D62 -0.11059 -0.11059 0.000001000.00000 143 D63 -0.00924 -0.00924 0.000001000.00000 144 D64 0.01969 0.01969 0.000001000.00000 145 D65 -0.01185 -0.01185 0.000001000.00000 146 D66 -0.00419 -0.00419 0.000001000.00000 147 D67 0.00843 0.00843 0.000001000.00000 148 D68 -0.00349 -0.00349 0.000001000.00000 149 D69 0.00417 0.00417 0.000001000.00000 150 D70 0.01679 0.01679 0.000001000.00000 151 D71 0.00546 0.00546 0.000001000.00000 152 D72 0.01313 0.01313 0.000001000.00000 153 D73 0.02574 0.02574 0.000001000.00000 154 D74 0.02294 0.02294 0.000001000.00000 155 D75 0.00726 0.00726 0.000001000.00000 156 D76 0.01222 0.01222 0.000001000.00000 157 D77 -0.03194 -0.03194 0.000001000.00000 158 D78 -0.13102 -0.13102 0.000001000.00000 159 D79 -0.01329 -0.01329 0.000001000.00000 160 D80 -0.04574 -0.04574 0.000001000.00000 161 D81 -0.14483 -0.14483 0.000001000.00000 162 D82 -0.02709 -0.02709 0.000001000.00000 163 D83 -0.04172 -0.04172 0.000001000.00000 164 D84 -0.14081 -0.14081 0.000001000.00000 165 D85 -0.02307 -0.02307 0.000001000.00000 166 D86 0.02190 0.02190 0.000001000.00000 167 D87 -0.00544 -0.00544 0.000001000.00000 168 D88 0.02002 0.02002 0.000001000.00000 169 D89 0.03382 0.03382 0.000001000.00000 170 D90 -0.01034 -0.01034 0.000001000.00000 171 D91 0.15638 0.15638 0.000001000.00000 172 D92 0.11221 0.11221 0.000001000.00000 173 D93 0.04072 0.04072 0.000001000.00000 174 D94 -0.00345 -0.00345 0.000001000.00000 175 D95 -0.01259 -0.01259 0.000001000.00000 176 D96 -0.04265 -0.04265 0.000001000.00000 177 D97 0.03291 0.03291 0.000001000.00000 178 D98 0.00285 0.00285 0.000001000.00000 RFO step: Lambda0=2.735855655D-02 Lambda=-8.36453445D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.03182337 RMS(Int)= 0.00108371 Iteration 2 RMS(Cart)= 0.00110136 RMS(Int)= 0.00055359 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00055359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69412 0.00754 0.00000 0.01485 0.01539 2.70951 R2 2.81909 -0.00136 0.00000 0.00996 0.00992 2.82901 R3 2.04187 0.00208 0.00000 0.00360 0.00343 2.04530 R4 5.42368 -0.00608 0.00000 -0.11813 -0.11802 5.30566 R5 2.78517 0.00093 0.00000 -0.00514 -0.00496 2.78021 R6 2.04506 0.00448 0.00000 0.00397 0.00378 2.04883 R7 5.53149 -0.01027 0.00000 -0.14124 -0.14225 5.38924 R8 2.61609 0.00835 0.00000 -0.00908 -0.00924 2.60685 R9 2.27378 0.00034 0.00000 0.00048 0.00048 2.27426 R10 2.64418 0.00274 0.00000 0.00499 0.00471 2.64889 R11 2.27404 0.00127 0.00000 0.00063 0.00063 2.27466 R12 5.36940 -0.01014 0.00000 0.11258 0.11307 5.48247 R13 5.55032 -0.01009 0.00000 0.14100 0.14092 5.69124 R14 2.87539 0.00535 0.00000 0.00662 0.00674 2.88213 R15 2.68688 0.00080 0.00000 0.01489 0.01502 2.70190 R16 2.05513 0.00018 0.00000 0.00025 0.00025 2.05538 R17 2.93198 0.00980 0.00000 -0.00058 0.00000 2.93198 R18 2.07319 -0.00025 0.00000 -0.00064 -0.00064 2.07254 R19 2.05366 0.00370 0.00000 -0.00304 -0.00290 2.05076 R20 2.89240 -0.00198 0.00000 0.02467 0.02461 2.91701 R21 2.07346 0.00006 0.00000 -0.00051 -0.00051 2.07295 R22 2.05157 0.00422 0.00000 -0.00393 -0.00374 2.04783 R23 2.68219 0.00215 0.00000 0.01895 0.01884 2.70103 R24 2.05547 0.00054 0.00000 0.00038 0.00038 2.05585 R25 2.60889 0.00673 0.00000 -0.01772 -0.01770 2.59119 R26 2.05449 -0.00065 0.00000 -0.00037 -0.00037 2.05412 R27 2.05476 -0.00031 0.00000 -0.00023 -0.00023 2.05453 A1 1.79441 0.01105 0.00000 -0.02836 -0.02809 1.76632 A2 2.20684 -0.00122 0.00000 0.00153 0.00088 2.20772 A3 0.81171 -0.00650 0.00000 -0.02068 -0.02008 0.79163 A4 2.05625 -0.00869 0.00000 -0.01031 -0.01130 2.04494 A5 1.93550 0.00683 0.00000 0.00556 0.00500 1.94050 A6 2.26763 0.00223 0.00000 0.02126 0.01989 2.28753 A7 1.90318 -0.00369 0.00000 0.01495 0.01425 1.91743 A8 2.08464 0.00656 0.00000 -0.04733 -0.04639 2.03825 A9 0.80478 -0.00502 0.00000 -0.00309 -0.00228 0.80250 A10 2.05321 -0.00225 0.00000 -0.01408 -0.01597 2.03723 A11 1.90449 -0.00025 0.00000 -0.00600 -0.00651 1.89798 A12 2.31109 0.00289 0.00000 0.03345 0.03275 2.34384 A13 1.88950 -0.00608 0.00000 -0.00187 -0.00181 1.88769 A14 2.27605 -0.00062 0.00000 0.00046 0.00036 2.27641 A15 2.11718 0.00675 0.00000 0.00098 0.00091 2.11809 A16 1.86824 0.01213 0.00000 -0.01194 -0.01231 1.85593 A17 1.93457 -0.01287 0.00000 0.01484 0.01453 1.94909 A18 2.25480 0.00541 0.00000 -0.00721 -0.00705 2.24775 A19 2.09381 0.00746 0.00000 -0.00762 -0.00747 2.08634 A20 1.58366 0.00031 0.00000 -0.04294 -0.04356 1.54010 A21 1.53989 0.00134 0.00000 -0.04297 -0.04351 1.49638 A22 1.57349 -0.00269 0.00000 0.01990 0.02007 1.59356 A23 1.56199 -0.00744 0.00000 0.03763 0.03892 1.60091 A24 2.12539 0.00741 0.00000 -0.00210 -0.00264 2.12275 A25 2.02056 -0.00282 0.00000 -0.02908 -0.03062 1.98994 A26 1.99704 0.00312 0.00000 -0.00554 -0.00566 1.99138 A27 2.08572 0.00057 0.00000 -0.00374 -0.00443 2.08128 A28 1.94254 0.00011 0.00000 -0.00874 -0.00980 1.93275 A29 1.87909 -0.00246 0.00000 0.00536 0.00577 1.88486 A30 1.90758 0.00348 0.00000 -0.00575 -0.00556 1.90202 A31 1.89388 0.00085 0.00000 -0.00391 -0.00406 1.88982 A32 1.99917 -0.00131 0.00000 0.01507 0.01605 2.01522 A33 1.83491 -0.00090 0.00000 -0.00190 -0.00223 1.83268 A34 1.89719 0.00493 0.00000 -0.02326 -0.02408 1.87311 A35 1.90809 -0.00132 0.00000 0.00199 0.00173 1.90981 A36 1.99065 -0.00197 0.00000 0.00763 0.00857 1.99922 A37 1.87802 -0.00225 0.00000 0.00618 0.00621 1.88423 A38 1.96459 -0.00098 0.00000 0.01520 0.01542 1.98001 A39 1.82044 0.00123 0.00000 -0.00677 -0.00690 1.81355 A40 1.61758 -0.00341 0.00000 0.03845 0.03877 1.65635 A41 1.50269 -0.00741 0.00000 0.01504 0.01610 1.51879 A42 2.13637 0.00668 0.00000 -0.00479 -0.00553 2.13084 A43 2.04277 -0.00489 0.00000 -0.03199 -0.03334 2.00943 A44 2.02235 0.00309 0.00000 0.00178 0.00166 2.02401 A45 2.04458 0.00302 0.00000 -0.00457 -0.00498 2.03961 A46 2.01126 0.00519 0.00000 -0.01213 -0.01321 1.99805 A47 2.11210 -0.00250 0.00000 0.00161 0.00201 2.11411 A48 2.11360 -0.00216 0.00000 0.00516 0.00568 2.11928 A49 2.01384 0.00171 0.00000 -0.01825 -0.01905 1.99479 A50 2.10927 -0.00041 0.00000 0.00598 0.00631 2.11558 A51 2.11431 -0.00093 0.00000 0.00800 0.00846 2.12276 A52 1.63735 -0.00723 0.00000 -0.03925 -0.03874 1.59861 A53 1.64093 -0.00523 0.00000 -0.03267 -0.03234 1.60859 D1 0.00539 0.00076 0.00000 0.00222 0.00221 0.00761 D2 -2.42623 0.00136 0.00000 0.06267 0.06221 -2.36402 D3 1.72548 0.00279 0.00000 -0.02059 -0.02063 1.70485 D4 2.44378 -0.00029 0.00000 -0.05387 -0.05363 2.39015 D5 0.01216 0.00031 0.00000 0.00657 0.00636 0.01852 D6 -2.11932 0.00173 0.00000 -0.07668 -0.07648 -2.19580 D7 -1.85800 0.00123 0.00000 -0.03260 -0.03315 -1.89115 D8 1.99356 0.00183 0.00000 0.02784 0.02684 2.02040 D9 -0.13792 0.00325 0.00000 -0.05541 -0.05600 -0.19391 D10 -0.15546 0.00143 0.00000 -0.02911 -0.02908 -0.18454 D11 2.98966 0.00191 0.00000 -0.03208 -0.03182 2.95784 D12 -2.66827 -0.00034 0.00000 0.01424 0.01329 -2.65497 D13 0.47685 0.00014 0.00000 0.01127 0.01056 0.48741 D14 0.68288 -0.00237 0.00000 -0.06022 -0.06018 0.62270 D15 -2.45519 -0.00189 0.00000 -0.06319 -0.06291 -2.51810 D16 1.61655 -0.00361 0.00000 0.05725 0.05720 1.67375 D17 -2.31872 0.00234 0.00000 -0.01104 -0.01064 -2.32936 D18 -2.22866 0.00069 0.00000 -0.06687 -0.06662 -2.29528 D19 2.03397 0.00347 0.00000 -0.03758 -0.03707 1.99689 D20 -0.14804 0.00520 0.00000 -0.06024 -0.06017 -0.20821 D21 2.51874 -0.00595 0.00000 -0.01211 -0.01163 2.50710 D22 0.49818 -0.00317 0.00000 0.01719 0.01791 0.51609 D23 -1.68383 -0.00144 0.00000 -0.00548 -0.00519 -1.68901 D24 -0.38057 -0.00672 0.00000 -0.09289 -0.09314 -0.47372 D25 -2.40113 -0.00394 0.00000 -0.06360 -0.06360 -2.46473 D26 1.70005 -0.00221 0.00000 -0.08626 -0.08670 1.61335 D27 0.14539 -0.00254 0.00000 0.02494 0.02487 0.17026 D28 -2.96316 -0.00443 0.00000 0.04020 0.04018 -2.92298 D29 2.59149 0.00095 0.00000 -0.04990 -0.04911 2.54239 D30 -0.51705 -0.00094 0.00000 -0.03464 -0.03380 -0.55085 D31 -0.70915 0.00346 0.00000 0.02680 0.02632 -0.68283 D32 2.46549 0.00157 0.00000 0.04206 0.04163 2.50711 D33 -1.47437 0.00075 0.00000 -0.02229 -0.02026 -1.49463 D34 2.43635 0.00152 0.00000 0.03365 0.03335 2.46970 D35 1.95439 0.00812 0.00000 -0.03243 -0.03226 1.92213 D36 -2.28786 0.00327 0.00000 -0.06626 -0.06633 -2.35420 D37 -0.19534 0.00373 0.00000 -0.06278 -0.06286 -0.25820 D38 -2.61176 0.00213 0.00000 -0.00657 -0.00671 -2.61847 D39 -0.57082 -0.00273 0.00000 -0.04040 -0.04079 -0.61161 D40 1.52170 -0.00227 0.00000 -0.03693 -0.03731 1.48438 D41 0.33862 0.00442 0.00000 0.07865 0.08008 0.41871 D42 2.37956 -0.00044 0.00000 0.04482 0.04601 2.42557 D43 -1.81111 0.00002 0.00000 0.04830 0.04948 -1.76163 D44 -0.23929 0.00104 0.00000 -0.04015 -0.03967 -0.27895 D45 2.87286 0.00258 0.00000 -0.05375 -0.05331 2.81954 D46 0.25063 -0.00189 0.00000 0.04606 0.04608 0.29671 D47 -2.89412 -0.00232 0.00000 0.04872 0.04853 -2.84559 D48 0.12355 0.00240 0.00000 -0.04264 -0.04217 0.08138 D49 -0.17671 -0.00653 0.00000 0.03065 0.03043 -0.14628 D50 -0.74551 0.00554 0.00000 0.01955 0.01876 -0.72675 D51 -2.81899 0.00596 0.00000 0.02605 0.02580 -2.79319 D52 1.47995 0.00656 0.00000 0.02836 0.02821 1.50816 D53 0.81681 -0.00401 0.00000 0.07098 0.07036 0.88717 D54 -1.25667 -0.00359 0.00000 0.07748 0.07741 -1.17927 D55 3.04227 -0.00299 0.00000 0.07979 0.07982 3.12208 D56 -2.93451 -0.00247 0.00000 0.01264 0.01240 -2.92211 D57 1.27519 -0.00205 0.00000 0.01914 0.01944 1.29463 D58 -0.70905 -0.00145 0.00000 0.02145 0.02185 -0.68720 D59 0.72063 -0.00340 0.00000 -0.03007 -0.03000 0.69063 D60 -2.10408 -0.00448 0.00000 -0.01700 -0.01735 -2.12143 D61 -0.84891 0.00315 0.00000 -0.07061 -0.06962 -0.91853 D62 2.60956 0.00206 0.00000 -0.05754 -0.05696 2.55260 D63 2.93505 0.00068 0.00000 -0.00782 -0.00728 2.92777 D64 0.11033 -0.00041 0.00000 0.00525 0.00538 0.11571 D65 -0.01302 0.00137 0.00000 -0.00161 -0.00186 -0.01488 D66 -2.05848 0.00201 0.00000 0.00308 0.00330 -2.05518 D67 2.19468 0.00256 0.00000 0.00557 0.00554 2.20021 D68 2.05158 -0.00105 0.00000 -0.00265 -0.00304 2.04854 D69 0.00613 -0.00041 0.00000 0.00205 0.00212 0.00824 D70 -2.02391 0.00014 0.00000 0.00454 0.00436 -2.01955 D71 -2.18783 -0.00240 0.00000 0.00148 0.00117 -2.18666 D72 2.04990 -0.00176 0.00000 0.00617 0.00633 2.05623 D73 0.01986 -0.00121 0.00000 0.00866 0.00857 0.02844 D74 -0.58823 0.00200 0.00000 0.01634 0.01693 -0.57130 D75 1.60496 0.00399 0.00000 0.01142 0.01143 1.61639 D76 -2.60099 0.00370 0.00000 0.01379 0.01398 -2.58702 D77 0.71249 -0.00618 0.00000 -0.03077 -0.03016 0.68233 D78 -0.80570 0.00397 0.00000 -0.06657 -0.06538 -0.87107 D79 2.95070 0.00094 0.00000 -0.01055 -0.00980 2.94090 D80 2.77704 -0.00632 0.00000 -0.03760 -0.03769 2.73934 D81 1.25885 0.00382 0.00000 -0.07340 -0.07291 1.18594 D82 -1.26794 0.00080 0.00000 -0.01738 -0.01733 -1.28527 D83 -1.51015 -0.00672 0.00000 -0.03392 -0.03386 -1.54401 D84 -3.02834 0.00343 0.00000 -0.06972 -0.06908 -3.09742 D85 0.72806 0.00041 0.00000 -0.01370 -0.01350 0.71456 D86 -1.52997 -0.00476 0.00000 0.00431 0.00461 -1.52535 D87 0.64211 -0.00046 0.00000 -0.00863 -0.00849 0.63362 D88 2.67283 -0.00289 0.00000 0.00218 0.00241 2.67524 D89 -0.73029 0.00348 0.00000 0.02314 0.02290 -0.70739 D90 2.09269 0.00492 0.00000 0.00609 0.00600 2.09869 D91 0.85833 -0.00383 0.00000 0.07593 0.07524 0.93357 D92 -2.60188 -0.00239 0.00000 0.05887 0.05834 -2.54354 D93 -2.90597 -0.00079 0.00000 0.02126 0.02138 -2.88459 D94 -0.08299 0.00065 0.00000 0.00421 0.00447 -0.07851 D95 0.00189 0.00015 0.00000 -0.00332 -0.00354 -0.00165 D96 2.82561 0.00135 0.00000 -0.01686 -0.01670 2.80891 D97 -2.82079 -0.00122 0.00000 0.01446 0.01417 -2.80663 D98 0.00293 -0.00002 0.00000 0.00092 0.00100 0.00393 Item Value Threshold Converged? Maximum Force 0.012871 0.000450 NO RMS Force 0.004131 0.000300 NO Maximum Displacement 0.135704 0.001800 NO RMS Displacement 0.032059 0.001200 NO Predicted change in Energy= 3.386116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237341 -0.733238 -0.847104 2 6 0 0.120285 0.689250 -0.983637 3 6 0 -0.396909 1.022215 -2.320107 4 8 0 -0.807662 -0.147189 -2.925711 5 6 0 -0.234035 -1.194199 -2.191154 6 1 0 1.064377 -1.271290 -0.402203 7 1 0 0.949797 1.284904 -0.619514 8 8 0 -0.449513 2.077684 -2.895952 9 8 0 -0.176361 -2.295510 -2.673527 10 6 0 -1.480496 1.216113 0.216794 11 6 0 -1.287016 0.667214 1.626541 12 6 0 -1.300950 -0.884240 1.618753 13 6 0 -1.531671 -1.334451 0.160389 14 6 0 -2.631546 -0.706389 -0.502017 15 6 0 -2.604521 0.664246 -0.473347 16 1 0 -1.266921 2.278248 0.120594 17 1 0 -2.124068 1.015632 2.243628 18 1 0 -0.405556 1.123700 2.065111 19 1 0 -2.143824 -1.244518 2.221314 20 1 0 -0.435248 -1.344550 2.080278 21 1 0 -1.374558 -2.391706 -0.042279 22 1 0 -3.231781 -1.246314 -1.229858 23 1 0 -3.184014 1.260652 -1.173716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433811 0.000000 3 C 2.377735 1.471226 0.000000 4 O 2.399185 2.309191 1.379485 0.000000 5 C 1.497048 2.265176 2.226128 1.401732 0.000000 6 H 1.082325 2.252353 3.327744 3.337099 2.211824 7 H 2.152275 1.084196 2.185095 3.233898 3.165038 8 O 3.545536 2.430919 1.203487 2.253711 3.353862 9 O 2.438783 3.442749 3.343777 2.253314 1.203701 10 C 2.807634 2.069086 2.765433 3.490936 3.627876 11 C 3.225501 2.965470 4.061324 4.649305 4.375892 12 C 2.910257 3.356816 4.468386 4.630198 3.968598 13 C 2.122711 2.851862 3.604777 3.384936 2.689477 14 C 2.889692 3.122873 3.359631 3.084404 2.973079 15 C 3.188862 2.772289 2.900382 3.146621 3.467548 16 H 3.502612 2.380878 2.879507 3.920923 4.297548 17 H 4.264672 3.944475 4.879631 5.459592 5.303100 18 H 3.513194 3.124119 4.386401 5.165767 4.849523 19 H 3.917467 4.374627 5.367895 5.429672 4.808295 20 H 3.065232 3.719211 4.996642 5.160648 4.278811 21 H 2.448771 3.551478 4.218904 3.697757 2.711546 22 H 3.527684 3.878579 3.790958 3.156001 3.148537 23 H 3.973404 3.358723 3.023081 3.270864 3.970372 6 7 8 9 10 6 H 0.000000 7 H 2.567972 0.000000 8 O 4.441427 2.787246 0.000000 9 O 2.783410 4.278617 4.387358 0.000000 10 C 3.612023 2.571083 3.390341 4.731408 0.000000 11 C 3.660963 3.229495 4.810798 5.338715 1.525160 12 C 3.135098 3.844592 5.466306 4.656184 2.531642 13 C 2.657059 3.691470 4.706904 3.285054 2.551701 14 C 3.740177 4.099399 4.271212 3.642622 2.353215 15 C 4.148756 3.611061 3.537072 4.415531 1.429784 16 H 4.278725 2.539356 3.131761 5.469524 1.087658 17 H 4.732506 4.209363 5.508844 6.239843 2.135986 18 H 3.739561 3.011674 5.052144 5.847924 2.140166 19 H 4.144407 4.902935 6.331993 5.379123 3.242347 20 H 2.901199 4.015128 6.039433 4.854896 3.334983 21 H 2.708003 4.387856 5.382806 2.892819 3.618659 22 H 4.375227 4.925969 4.643904 3.538444 3.350126 23 H 5.005476 4.170866 3.333337 4.893025 2.199426 11 12 13 14 15 11 C 0.000000 12 C 1.551536 0.000000 13 C 2.493215 1.543615 0.000000 14 C 2.867980 2.509937 1.429325 0.000000 15 C 2.478983 2.911012 2.355296 1.371201 0.000000 16 H 2.205382 3.499567 3.622605 3.340345 2.178748 17 H 1.096744 2.162754 3.195889 3.280466 2.781413 18 H 1.085216 2.243387 3.307356 3.859327 3.389736 19 H 2.177750 1.096958 2.151797 2.818509 3.334190 20 H 2.231273 1.083665 2.210931 3.449525 3.906662 21 H 3.485629 2.244303 1.087909 2.152132 3.322269 22 H 3.950027 3.460317 2.197938 1.086993 2.148489 23 H 3.433978 3.993040 3.353301 2.150732 1.087211 16 17 18 19 20 16 H 0.000000 17 H 2.614608 0.000000 18 H 2.419933 1.731135 0.000000 19 H 4.194266 2.260347 2.941841 0.000000 20 H 4.201988 2.906760 2.468475 1.717302 0.000000 21 H 4.674032 4.170981 4.211666 2.651728 2.546387 22 H 4.255224 4.290516 4.945840 3.618597 4.334426 23 H 2.527051 3.586329 4.269494 4.345584 4.993121 21 22 23 21 H 0.000000 22 H 2.484259 0.000000 23 H 4.230129 2.508049 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.323649 0.753600 -1.094883 2 6 0 0.427720 -0.675937 -1.057398 3 6 0 1.532175 -1.073593 -0.170518 4 8 0 1.965231 0.047837 0.506116 5 6 0 1.443197 1.150716 -0.183805 6 1 0 0.161256 1.364350 -1.973541 7 1 0 0.352247 -1.196309 -2.005552 8 8 0 2.070053 -2.140160 -0.023879 9 8 0 1.909452 2.244158 0.005631 10 6 0 -1.216109 -1.307821 0.028727 11 6 0 -2.495088 -0.719642 -0.558103 12 6 0 -2.505253 0.825279 -0.415345 13 6 0 -1.200514 1.228940 0.304004 14 6 0 -0.918253 0.502616 1.502232 15 6 0 -0.925230 -0.860670 1.355274 16 1 0 -1.047845 -2.350935 -0.229345 17 1 0 -3.343968 -1.122920 0.007243 18 1 0 -2.625722 -1.095793 -1.567627 19 1 0 -3.348208 1.127557 0.218193 20 1 0 -2.670410 1.361959 -1.342182 21 1 0 -0.967254 2.291544 0.306822 22 1 0 -0.424471 0.979264 2.345167 23 1 0 -0.441273 -1.514325 2.076765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2797173 0.8424479 0.6539482 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.7131797716 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.44D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010690 -0.000985 0.003057 Ang= -1.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.666376932 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047490859 -0.002978632 -0.023242088 2 6 -0.004963832 0.012470712 0.045306256 3 6 0.003128537 0.010653890 -0.011844381 4 8 0.006746290 -0.003934019 0.010158160 5 6 0.005319634 -0.030903034 -0.004164974 6 1 -0.002128139 0.000480830 0.004762298 7 1 -0.004555760 0.009308160 0.003314851 8 8 -0.003179425 0.002669111 0.005189669 9 8 -0.001596723 -0.001404227 0.001366841 10 6 0.016729099 0.023046130 -0.006952230 11 6 0.004314501 0.000507321 -0.003975640 12 6 -0.004953599 0.002156282 -0.014418061 13 6 0.022344151 -0.025199693 0.007792404 14 6 0.008311064 0.005961670 -0.008769219 15 6 0.003577464 -0.002496033 -0.011109678 16 1 -0.009342423 0.002603793 0.002472554 17 1 -0.000642444 0.003150428 -0.003269362 18 1 0.009026764 -0.003807988 0.003432084 19 1 -0.001985897 0.000217008 -0.002789821 20 1 0.010618649 -0.000068328 -0.002990736 21 1 -0.004719508 -0.002118748 0.004312566 22 1 -0.001966463 -0.000614117 0.002769570 23 1 -0.002591080 0.000299483 0.002648938 ------------------------------------------------------------------- Cartesian Forces: Max 0.047490859 RMS 0.011884484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015937119 RMS 0.005488044 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00946 0.00842 0.00934 0.01167 0.01185 Eigenvalues --- 0.01509 0.01625 0.01860 0.02039 0.02195 Eigenvalues --- 0.02353 0.02456 0.02583 0.02822 0.03100 Eigenvalues --- 0.03243 0.03760 0.04117 0.04335 0.04462 Eigenvalues --- 0.04667 0.05306 0.05464 0.05547 0.05904 Eigenvalues --- 0.06281 0.06829 0.07730 0.08254 0.08706 Eigenvalues --- 0.10478 0.11449 0.12894 0.14169 0.14845 Eigenvalues --- 0.15192 0.18689 0.22310 0.24065 0.24968 Eigenvalues --- 0.25001 0.25145 0.28084 0.31999 0.32262 Eigenvalues --- 0.32991 0.33081 0.33912 0.33912 0.34459 Eigenvalues --- 0.35080 0.35080 0.35108 0.35108 0.35414 Eigenvalues --- 0.35436 0.39268 0.40658 0.43666 0.43908 Eigenvalues --- 0.46458 1.03753 1.037541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R4 R7 D41 D24 D26 1 0.36030 0.35081 -0.22095 0.21430 0.19365 D42 R13 D25 D43 D2 1 -0.15849 -0.15356 0.15102 -0.14568 -0.14473 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01949 -0.05284 -0.01454 -0.00946 2 R2 0.02583 -0.01529 0.00061 0.00842 3 R3 0.00983 -0.00565 0.00044 0.00934 4 R4 -0.15580 0.36030 -0.00013 0.01167 5 R5 -0.01479 -0.00605 -0.00034 0.01185 6 R6 0.00420 -0.01054 0.00013 0.01509 7 R7 -0.18306 0.35081 0.00023 0.01625 8 R8 -0.02696 0.00363 -0.00207 0.01860 9 R9 0.00062 -0.00026 -0.00778 0.02039 10 R10 0.01388 -0.00331 0.00016 0.02195 11 R11 0.00065 -0.00008 -0.00150 0.02353 12 R12 0.25978 -0.13867 0.00371 0.02456 13 R13 0.34696 -0.15356 -0.00382 0.02583 14 R14 0.01040 -0.02797 -0.00286 0.02822 15 R15 0.02894 -0.04581 0.00920 0.03100 16 R16 0.00047 -0.00189 -0.00936 0.03243 17 R17 -0.00783 -0.00471 0.00221 0.03760 18 R18 -0.00106 0.00161 0.00102 0.04117 19 R19 -0.00726 0.00035 0.00262 0.04335 20 R20 0.06621 -0.02013 -0.00384 0.04462 21 R21 -0.00104 0.00154 -0.00349 0.04667 22 R22 -0.00951 0.00276 -0.00768 0.05306 23 R23 0.03367 -0.04671 0.00389 0.05464 24 R24 0.00050 -0.00081 -0.00007 0.05547 25 R25 -0.04157 0.01749 0.00034 0.05904 26 R26 -0.00027 -0.00024 -0.00513 0.06281 27 R27 -0.00025 -0.00029 -0.00012 0.06829 28 A1 -0.08642 0.00979 -0.02912 0.07730 29 A2 0.02346 0.03071 0.00139 0.08254 30 A3 -0.01437 0.06492 -0.00517 0.08706 31 A4 -0.00750 0.04859 0.00972 0.10478 32 A5 0.00625 -0.03160 -0.02783 0.11449 33 A6 0.01786 -0.04346 0.01352 0.12894 34 A7 0.04869 0.01267 -0.02292 0.14169 35 A8 -0.11364 0.04399 -0.01369 0.14845 36 A9 0.02026 0.04798 -0.00141 0.15192 37 A10 -0.02392 0.05145 0.01049 0.18689 38 A11 -0.01484 -0.00541 0.02086 0.22310 39 A12 0.05033 -0.06418 0.02282 0.24065 40 A13 -0.00116 -0.00688 -0.00758 0.24968 41 A14 0.00424 0.00928 0.00170 0.25001 42 A15 -0.00577 -0.00307 -0.01027 0.25145 43 A16 -0.04918 0.00127 -0.00054 0.28084 44 A17 0.05448 0.00028 0.01270 0.31999 45 A18 -0.02605 -0.00055 0.01527 0.32262 46 A19 -0.02842 0.00027 0.00628 0.32991 47 A20 -0.07373 0.07464 0.00809 0.33081 48 A21 -0.07890 0.08498 -0.00039 0.33912 49 A22 0.04259 -0.03368 0.00008 0.33912 50 A23 0.10013 -0.02013 -0.00708 0.34459 51 A24 -0.02584 -0.05034 -0.00010 0.35080 52 A25 -0.05365 0.06543 -0.00045 0.35080 53 A26 -0.01834 0.01828 0.00019 0.35108 54 A27 -0.01293 -0.00165 0.00077 0.35108 55 A28 -0.01965 0.01112 0.00526 0.35414 56 A29 0.02438 0.00540 0.00294 0.35436 57 A30 -0.02331 -0.01197 0.01090 0.39268 58 A31 -0.01073 0.00759 0.00100 0.40658 59 A32 0.03720 -0.01449 0.01049 0.43666 60 A33 -0.00654 0.00342 -0.00415 0.43908 61 A34 -0.05625 0.03314 0.00472 0.46458 62 A35 0.00647 -0.00062 0.00054 1.03753 63 A36 0.01409 -0.01709 -0.00037 1.03754 64 A37 0.01748 -0.00510 0.000001000.00000 65 A38 0.04496 -0.00881 0.000001000.00000 66 A39 -0.02421 -0.00281 0.000001000.00000 67 A40 0.08463 -0.05845 0.000001000.00000 68 A41 0.04416 0.01215 0.000001000.00000 69 A42 -0.02475 -0.04494 0.000001000.00000 70 A43 -0.05611 0.06035 0.000001000.00000 71 A44 -0.00391 -0.00208 0.000001000.00000 72 A45 -0.01621 0.01477 0.000001000.00000 73 A46 -0.03441 0.01764 0.000001000.00000 74 A47 0.00757 -0.00846 0.000001000.00000 75 A48 0.01390 -0.01302 0.000001000.00000 76 A49 -0.03731 0.03210 0.000001000.00000 77 A50 0.01303 -0.01590 0.000001000.00000 78 A51 0.01708 -0.01730 0.000001000.00000 79 A52 -0.05412 0.10293 0.000001000.00000 80 A53 -0.04531 0.09304 0.000001000.00000 81 D1 0.00924 -0.00647 0.000001000.00000 82 D2 0.11048 -0.14473 0.000001000.00000 83 D3 -0.05202 -0.01429 0.000001000.00000 84 D4 -0.08896 0.11853 0.000001000.00000 85 D5 0.01228 -0.01973 0.000001000.00000 86 D6 -0.15022 0.11071 0.000001000.00000 87 D7 -0.08574 0.05592 0.000001000.00000 88 D8 0.01550 -0.08235 0.000001000.00000 89 D9 -0.14700 0.04810 0.000001000.00000 90 D10 -0.07286 0.03595 0.000001000.00000 91 D11 -0.08019 0.02779 0.000001000.00000 92 D12 -0.00750 -0.06693 0.000001000.00000 93 D13 -0.01482 -0.07508 0.000001000.00000 94 D14 -0.11892 0.11231 0.000001000.00000 95 D15 -0.12624 0.10415 0.000001000.00000 96 D16 0.12201 -0.08084 0.000001000.00000 97 D17 -0.01406 0.04589 0.000001000.00000 98 D18 -0.15754 0.09022 0.000001000.00000 99 D19 -0.10951 0.02694 0.000001000.00000 100 D20 -0.15915 0.06957 0.000001000.00000 101 D21 -0.01594 0.01220 0.000001000.00000 102 D22 0.03209 -0.05108 0.000001000.00000 103 D23 -0.01755 -0.00845 0.000001000.00000 104 D24 -0.14476 0.21430 0.000001000.00000 105 D25 -0.09673 0.15102 0.000001000.00000 106 D26 -0.14637 0.19365 0.000001000.00000 107 D27 0.05494 -0.02537 0.000001000.00000 108 D28 0.12095 -0.00884 0.000001000.00000 109 D29 -0.09009 0.10917 0.000001000.00000 110 D30 -0.02408 0.12571 0.000001000.00000 111 D31 0.02937 -0.07752 0.000001000.00000 112 D32 0.09538 -0.06098 0.000001000.00000 113 D33 -0.01566 0.03995 0.000001000.00000 114 D34 0.06493 -0.09073 0.000001000.00000 115 D35 -0.11482 -0.02805 0.000001000.00000 116 D36 -0.16951 0.03441 0.000001000.00000 117 D37 -0.16610 0.04723 0.000001000.00000 118 D38 -0.02929 0.00318 0.000001000.00000 119 D39 -0.08399 0.06564 0.000001000.00000 120 D40 -0.08058 0.07846 0.000001000.00000 121 D41 0.11366 -0.22095 0.000001000.00000 122 D42 0.05897 -0.15849 0.000001000.00000 123 D43 0.06237 -0.14568 0.000001000.00000 124 D44 -0.08641 0.04884 0.000001000.00000 125 D45 -0.14493 0.03452 0.000001000.00000 126 D46 0.10913 -0.05432 0.000001000.00000 127 D47 0.11569 -0.04702 0.000001000.00000 128 D48 -0.08112 0.06790 0.000001000.00000 129 D49 0.06197 -0.03849 0.000001000.00000 130 D50 0.01172 -0.06497 0.000001000.00000 131 D51 0.02124 -0.08384 0.000001000.00000 132 D52 0.02806 -0.08459 0.000001000.00000 133 D53 0.13820 -0.09933 0.000001000.00000 134 D54 0.14772 -0.11819 0.000001000.00000 135 D55 0.15454 -0.11895 0.000001000.00000 136 D56 0.02368 0.00564 0.000001000.00000 137 D57 0.03321 -0.01322 0.000001000.00000 138 D58 0.04002 -0.01398 0.000001000.00000 139 D59 -0.03834 0.07038 0.000001000.00000 140 D60 -0.01816 0.07665 0.000001000.00000 141 D61 -0.12724 0.11320 0.000001000.00000 142 D62 -0.10705 0.11947 0.000001000.00000 143 D63 -0.00292 -0.00775 0.000001000.00000 144 D64 0.01727 -0.00148 0.000001000.00000 145 D65 -0.01374 -0.01219 0.000001000.00000 146 D66 -0.00674 -0.02418 0.000001000.00000 147 D67 0.01068 -0.00966 0.000001000.00000 148 D68 -0.00198 0.00540 0.000001000.00000 149 D69 0.00503 -0.00658 0.000001000.00000 150 D70 0.02245 0.00793 0.000001000.00000 151 D71 0.00513 0.00615 0.000001000.00000 152 D72 0.01214 -0.00584 0.000001000.00000 153 D73 0.02955 0.00868 0.000001000.00000 154 D74 0.03063 -0.05214 0.000001000.00000 155 D75 0.01320 -0.05812 0.000001000.00000 156 D76 0.01657 -0.05458 0.000001000.00000 157 D77 -0.03428 0.10292 0.000001000.00000 158 D78 -0.11840 0.11212 0.000001000.00000 159 D79 -0.00727 0.00588 0.000001000.00000 160 D80 -0.04741 0.11713 0.000001000.00000 161 D81 -0.13153 0.12633 0.000001000.00000 162 D82 -0.02039 0.02010 0.000001000.00000 163 D83 -0.04115 0.10562 0.000001000.00000 164 D84 -0.12527 0.11482 0.000001000.00000 165 D85 -0.01414 0.00859 0.000001000.00000 166 D86 0.02131 0.00213 0.000001000.00000 167 D87 -0.00672 0.02620 0.000001000.00000 168 D88 0.02182 0.01398 0.000001000.00000 169 D89 0.03115 -0.05020 0.000001000.00000 170 D90 -0.00704 -0.06448 0.000001000.00000 171 D91 0.14633 -0.11026 0.000001000.00000 172 D92 0.10813 -0.12454 0.000001000.00000 173 D93 0.03884 -0.00949 0.000001000.00000 174 D94 0.00065 -0.02377 0.000001000.00000 175 D95 -0.01534 -0.01429 0.000001000.00000 176 D96 -0.03653 -0.02024 0.000001000.00000 177 D97 0.02436 -0.00095 0.000001000.00000 178 D98 0.00318 -0.00690 0.000001000.00000 RFO step: Lambda0=1.056033814D-02 Lambda=-3.23446158D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.03070727 RMS(Int)= 0.00087840 Iteration 2 RMS(Cart)= 0.00085229 RMS(Int)= 0.00052133 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00052133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70951 0.01224 0.00000 -0.01232 -0.01165 2.69786 R2 2.82901 -0.00091 0.00000 -0.01318 -0.01305 2.81596 R3 2.04530 0.00172 0.00000 0.00028 0.00018 2.04548 R4 5.30566 -0.00794 0.00000 0.09435 0.09410 5.39976 R5 2.78021 0.00279 0.00000 0.00397 0.00399 2.78420 R6 2.04883 0.00517 0.00000 0.00265 0.00257 2.05140 R7 5.38924 -0.01112 0.00000 0.06508 0.06413 5.45337 R8 2.60685 0.01169 0.00000 0.01667 0.01639 2.62324 R9 2.27426 0.00000 0.00000 -0.00018 -0.00018 2.27408 R10 2.64889 0.00272 0.00000 -0.00057 -0.00072 2.64817 R11 2.27466 0.00066 0.00000 0.00025 0.00025 2.27491 R12 5.48247 -0.01352 0.00000 -0.14491 -0.14445 5.33802 R13 5.69124 -0.01247 0.00000 -0.16157 -0.16166 5.52958 R14 2.88213 0.00780 0.00000 -0.00302 -0.00317 2.87896 R15 2.70190 0.00551 0.00000 -0.01897 -0.01863 2.68327 R16 2.05538 0.00049 0.00000 -0.00036 -0.00036 2.05502 R17 2.93198 0.01214 0.00000 0.01179 0.01257 2.94455 R18 2.07254 -0.00035 0.00000 0.00039 0.00039 2.07294 R19 2.05076 0.00480 0.00000 0.00563 0.00558 2.05634 R20 2.91701 -0.00412 0.00000 -0.02311 -0.02300 2.89401 R21 2.07295 -0.00008 0.00000 0.00074 0.00074 2.07369 R22 2.04783 0.00532 0.00000 0.00797 0.00810 2.05593 R23 2.70103 0.00575 0.00000 -0.01728 -0.01736 2.68368 R24 2.05585 0.00057 0.00000 0.00032 0.00032 2.05617 R25 2.59119 0.00832 0.00000 0.02271 0.02302 2.61421 R26 2.05412 -0.00047 0.00000 -0.00079 -0.00079 2.05333 R27 2.05453 -0.00016 0.00000 -0.00042 -0.00042 2.05412 A1 1.76632 0.01456 0.00000 0.04431 0.04426 1.81058 A2 2.20772 -0.00138 0.00000 0.00068 -0.00025 2.20747 A3 0.79163 -0.00862 0.00000 -0.00119 -0.00061 0.79102 A4 2.04494 -0.01179 0.00000 0.00161 0.00055 2.04549 A5 1.94050 0.00949 0.00000 0.00248 0.00190 1.94240 A6 2.28753 0.00269 0.00000 -0.01359 -0.01423 2.27329 A7 1.91743 -0.00643 0.00000 -0.01785 -0.01813 1.89930 A8 2.03825 0.00995 0.00000 0.05789 0.05798 2.09623 A9 0.80250 -0.00737 0.00000 -0.00653 -0.00573 0.79677 A10 2.03723 -0.00292 0.00000 0.01370 0.01169 2.04893 A11 1.89798 -0.00043 0.00000 -0.00305 -0.00335 1.89463 A12 2.34384 0.00369 0.00000 -0.01779 -0.01858 2.32525 A13 1.88769 -0.00674 0.00000 -0.00860 -0.00870 1.87899 A14 2.27641 -0.00116 0.00000 -0.00042 -0.00043 2.27598 A15 2.11809 0.00799 0.00000 0.00964 0.00965 2.12774 A16 1.85593 0.01551 0.00000 0.03023 0.02992 1.88585 A17 1.94909 -0.01594 0.00000 -0.03553 -0.03558 1.91351 A18 2.24775 0.00694 0.00000 0.01573 0.01574 2.26349 A19 2.08634 0.00899 0.00000 0.01981 0.01983 2.10617 A20 1.54010 0.00073 0.00000 0.03798 0.03743 1.57753 A21 1.49638 0.00165 0.00000 0.04622 0.04579 1.54216 A22 1.59356 -0.00371 0.00000 -0.02804 -0.02755 1.56601 A23 1.60091 -0.01018 0.00000 -0.05271 -0.05173 1.54918 A24 2.12275 0.01055 0.00000 0.01655 0.01598 2.13873 A25 1.98994 -0.00307 0.00000 0.02284 0.02083 2.01077 A26 1.99138 0.00325 0.00000 0.01904 0.01895 2.01033 A27 2.08128 0.00091 0.00000 0.00333 0.00276 2.08404 A28 1.93275 0.00019 0.00000 0.01112 0.01040 1.94315 A29 1.88486 -0.00293 0.00000 -0.01263 -0.01223 1.87263 A30 1.90202 0.00419 0.00000 0.01164 0.01151 1.91353 A31 1.88982 0.00095 0.00000 0.00690 0.00674 1.89656 A32 2.01522 -0.00152 0.00000 -0.01954 -0.01860 1.99662 A33 1.83268 -0.00119 0.00000 0.00170 0.00149 1.83417 A34 1.87311 0.00632 0.00000 0.03345 0.03308 1.90619 A35 1.90981 -0.00176 0.00000 -0.00510 -0.00531 1.90451 A36 1.99922 -0.00224 0.00000 -0.01327 -0.01265 1.98657 A37 1.88423 -0.00281 0.00000 -0.01208 -0.01211 1.87212 A38 1.98001 -0.00152 0.00000 -0.01196 -0.01190 1.96811 A39 1.81355 0.00152 0.00000 0.00695 0.00686 1.82040 A40 1.65635 -0.00443 0.00000 -0.04277 -0.04234 1.61401 A41 1.51879 -0.00986 0.00000 -0.03038 -0.02965 1.48914 A42 2.13084 0.00983 0.00000 0.01206 0.01148 2.14232 A43 2.00943 -0.00440 0.00000 0.01543 0.01331 2.02274 A44 2.02401 0.00295 0.00000 0.01145 0.01146 2.03547 A45 2.03961 0.00279 0.00000 0.01412 0.01398 2.05359 A46 1.99805 0.00599 0.00000 0.02659 0.02590 2.02395 A47 2.11411 -0.00256 0.00000 -0.01082 -0.01054 2.10357 A48 2.11928 -0.00250 0.00000 -0.01259 -0.01214 2.10714 A49 1.99479 0.00151 0.00000 0.02155 0.02128 2.01608 A50 2.11558 -0.00012 0.00000 -0.00806 -0.00796 2.10762 A51 2.12276 -0.00076 0.00000 -0.01063 -0.01038 2.11238 A52 1.59861 -0.00911 0.00000 0.01394 0.01390 1.61250 A53 1.60859 -0.00689 0.00000 0.01757 0.01762 1.62621 D1 0.00761 0.00124 0.00000 -0.00580 -0.00608 0.00153 D2 -2.36402 0.00240 0.00000 -0.06731 -0.06786 -2.43188 D3 1.70485 0.00483 0.00000 0.00489 0.00483 1.70967 D4 2.39015 -0.00087 0.00000 0.05444 0.05470 2.44485 D5 0.01852 0.00030 0.00000 -0.00706 -0.00708 0.01144 D6 -2.19580 0.00272 0.00000 0.06514 0.06561 -2.13019 D7 -1.89115 0.00096 0.00000 0.03379 0.03398 -1.85717 D8 2.02040 0.00213 0.00000 -0.02772 -0.02780 1.99261 D9 -0.19391 0.00455 0.00000 0.04448 0.04489 -0.14902 D10 -0.18454 0.00210 0.00000 0.03040 0.03027 -0.15427 D11 2.95784 0.00275 0.00000 0.02388 0.02416 2.98200 D12 -2.65497 -0.00013 0.00000 -0.01978 -0.02069 -2.67566 D13 0.48741 0.00052 0.00000 -0.02630 -0.02680 0.46061 D14 0.62270 -0.00305 0.00000 0.04425 0.04391 0.66661 D15 -2.51810 -0.00240 0.00000 0.03773 0.03780 -2.48030 D16 1.67375 -0.00490 0.00000 -0.05947 -0.05960 1.61416 D17 -2.32936 0.00293 0.00000 0.02378 0.02353 -2.30583 D18 -2.29528 0.00086 0.00000 0.04972 0.05028 -2.24500 D19 1.99689 0.00449 0.00000 0.03008 0.03028 2.02718 D20 -0.20821 0.00616 0.00000 0.05919 0.05957 -0.14864 D21 2.50710 -0.00690 0.00000 -0.01296 -0.01282 2.49428 D22 0.51609 -0.00327 0.00000 -0.03259 -0.03281 0.48328 D23 -1.68901 -0.00160 0.00000 -0.00348 -0.00352 -1.69254 D24 -0.47372 -0.00899 0.00000 0.06082 0.06085 -0.41287 D25 -2.46473 -0.00536 0.00000 0.04119 0.04086 -2.42387 D26 1.61335 -0.00369 0.00000 0.07030 0.07014 1.68350 D27 0.17026 -0.00397 0.00000 -0.01909 -0.01891 0.15135 D28 -2.92298 -0.00658 0.00000 -0.03450 -0.03410 -2.95708 D29 2.54239 0.00116 0.00000 0.06398 0.06411 2.60650 D30 -0.55085 -0.00146 0.00000 0.04857 0.04893 -0.50193 D31 -0.68283 0.00488 0.00000 -0.00912 -0.00967 -0.69250 D32 2.50711 0.00226 0.00000 -0.02453 -0.02485 2.48226 D33 -1.49463 0.00101 0.00000 0.01929 0.02214 -1.47249 D34 2.46970 0.00323 0.00000 -0.03469 -0.03434 2.43536 D35 1.92213 0.01155 0.00000 0.03682 0.03663 1.95876 D36 -2.35420 0.00652 0.00000 0.05091 0.05066 -2.30354 D37 -0.25820 0.00604 0.00000 0.05068 0.05044 -0.20776 D38 -2.61847 0.00162 0.00000 0.01345 0.01319 -2.60528 D39 -0.61161 -0.00341 0.00000 0.02754 0.02721 -0.58440 D40 1.48438 -0.00388 0.00000 0.02731 0.02700 1.51138 D41 0.41871 0.00574 0.00000 -0.07541 -0.07458 0.34412 D42 2.42557 0.00071 0.00000 -0.06131 -0.06056 2.36501 D43 -1.76163 0.00024 0.00000 -0.06155 -0.06078 -1.82240 D44 -0.27895 0.00150 0.00000 0.03052 0.03112 -0.24783 D45 2.81954 0.00358 0.00000 0.04399 0.04447 2.86401 D46 0.29671 -0.00294 0.00000 -0.04197 -0.04178 0.25493 D47 -2.84559 -0.00353 0.00000 -0.03612 -0.03630 -2.88190 D48 0.08138 0.00342 0.00000 0.04148 0.04151 0.12289 D49 -0.14628 -0.00885 0.00000 -0.04991 -0.04996 -0.19624 D50 -0.72675 0.00769 0.00000 0.00110 0.00036 -0.72639 D51 -2.79319 0.00820 0.00000 -0.00601 -0.00630 -2.79949 D52 1.50816 0.00899 0.00000 -0.00735 -0.00743 1.50073 D53 0.88717 -0.00525 0.00000 -0.06823 -0.06892 0.81825 D54 -1.17927 -0.00473 0.00000 -0.07534 -0.07558 -1.25484 D55 3.12208 -0.00394 0.00000 -0.07667 -0.07671 3.04538 D56 -2.92211 -0.00348 0.00000 -0.00869 -0.00879 -2.93091 D57 1.29463 -0.00297 0.00000 -0.01580 -0.01545 1.27918 D58 -0.68720 -0.00218 0.00000 -0.01713 -0.01658 -0.70378 D59 0.69063 -0.00437 0.00000 0.01713 0.01733 0.70796 D60 -2.12143 -0.00624 0.00000 0.00975 0.00948 -2.11195 D61 -0.91853 0.00439 0.00000 0.07034 0.07116 -0.84736 D62 2.55260 0.00252 0.00000 0.06295 0.06331 2.61591 D63 2.92777 0.00169 0.00000 0.00048 0.00126 2.92903 D64 0.11571 -0.00018 0.00000 -0.00691 -0.00659 0.10912 D65 -0.01488 0.00168 0.00000 0.00181 0.00147 -0.01341 D66 -2.05518 0.00244 0.00000 0.00030 0.00030 -2.05488 D67 2.20021 0.00311 0.00000 0.00321 0.00297 2.20318 D68 2.04854 -0.00120 0.00000 -0.00292 -0.00323 2.04531 D69 0.00824 -0.00044 0.00000 -0.00443 -0.00441 0.00383 D70 -2.01955 0.00023 0.00000 -0.00151 -0.00174 -2.02129 D71 -2.18666 -0.00298 0.00000 -0.00796 -0.00810 -2.19476 D72 2.05623 -0.00221 0.00000 -0.00947 -0.00928 2.04695 D73 0.02844 -0.00154 0.00000 -0.00656 -0.00661 0.02183 D74 -0.57130 0.00313 0.00000 -0.01341 -0.01302 -0.58432 D75 1.61639 0.00570 0.00000 -0.00368 -0.00380 1.61259 D76 -2.58702 0.00519 0.00000 -0.00508 -0.00497 -2.59199 D77 0.68233 -0.00864 0.00000 0.01667 0.01745 0.69978 D78 -0.87107 0.00469 0.00000 0.06911 0.06987 -0.80120 D79 2.94090 0.00179 0.00000 0.00730 0.00778 2.94868 D80 2.73934 -0.00882 0.00000 0.02212 0.02231 2.76165 D81 1.18594 0.00451 0.00000 0.07457 0.07474 1.26067 D82 -1.28527 0.00161 0.00000 0.01276 0.01264 -1.27264 D83 -1.54401 -0.00956 0.00000 0.01643 0.01677 -1.52724 D84 -3.09742 0.00377 0.00000 0.06887 0.06919 -3.02823 D85 0.71456 0.00087 0.00000 0.00707 0.00709 0.72165 D86 -1.52535 -0.00640 0.00000 -0.02058 -0.02047 -1.54583 D87 0.63362 -0.00084 0.00000 0.00442 0.00452 0.63814 D88 2.67524 -0.00404 0.00000 -0.01177 -0.01168 2.66356 D89 -0.70739 0.00449 0.00000 -0.01040 -0.01111 -0.71850 D90 2.09869 0.00701 0.00000 -0.00249 -0.00281 2.09588 D91 0.93357 -0.00492 0.00000 -0.07212 -0.07282 0.86075 D92 -2.54354 -0.00240 0.00000 -0.06422 -0.06452 -2.60806 D93 -2.88459 -0.00196 0.00000 -0.01079 -0.01105 -2.89564 D94 -0.07851 0.00056 0.00000 -0.00288 -0.00275 -0.08127 D95 -0.00165 0.00067 0.00000 -0.00347 -0.00353 -0.00518 D96 2.80891 0.00269 0.00000 0.00452 0.00487 2.81378 D97 -2.80663 -0.00185 0.00000 -0.01181 -0.01221 -2.81884 D98 0.00393 0.00016 0.00000 -0.00382 -0.00381 0.00012 Item Value Threshold Converged? Maximum Force 0.015937 0.000450 NO RMS Force 0.005488 0.000300 NO Maximum Displacement 0.133002 0.001800 NO RMS Displacement 0.030392 0.001200 NO Predicted change in Energy=-8.989824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225534 -0.736241 -0.865899 2 6 0 0.136905 0.685074 -0.966807 3 6 0 -0.387048 1.035309 -2.298545 4 8 0 -0.795597 -0.140547 -2.912901 5 6 0 -0.263653 -1.216163 -2.189114 6 1 0 1.023238 -1.299762 -0.399268 7 1 0 0.925917 1.310068 -0.560270 8 8 0 -0.457470 2.100732 -2.853585 9 8 0 -0.246742 -2.324276 -2.659229 10 6 0 -1.514142 1.250798 0.225025 11 6 0 -1.280793 0.679811 1.618048 12 6 0 -1.285053 -0.878269 1.600090 13 6 0 -1.544869 -1.365194 0.171552 14 6 0 -2.602841 -0.718960 -0.521177 15 6 0 -2.586713 0.664119 -0.497190 16 1 0 -1.321657 2.316265 0.123437 17 1 0 -2.104527 1.025808 2.254484 18 1 0 -0.384783 1.121918 2.049115 19 1 0 -2.111199 -1.242659 2.223689 20 1 0 -0.397171 -1.325248 2.042256 21 1 0 -1.390415 -2.425468 -0.017863 22 1 0 -3.181192 -1.254604 -1.268999 23 1 0 -3.150577 1.243754 -1.223573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427646 0.000000 3 C 2.359262 1.473335 0.000000 4 O 2.363848 2.310518 1.388158 0.000000 5 C 1.490143 2.295470 2.257505 1.401351 0.000000 6 H 1.082420 2.246611 3.323961 3.312144 2.206043 7 H 2.184336 1.085555 2.195670 3.256189 3.232654 8 O 3.530695 2.432551 1.203394 2.267417 3.388345 9 O 2.441502 3.473854 3.381802 2.265892 1.203831 10 C 2.857432 2.113401 2.772216 3.506954 3.671197 11 C 3.231752 2.948113 4.032971 4.630108 4.373073 12 C 2.895367 3.324901 4.434811 4.599010 3.938972 13 C 2.146210 2.885796 3.633778 3.402208 2.690068 14 C 2.849358 3.110644 3.338597 3.053037 2.915652 15 C 3.163177 2.763887 2.867261 3.113076 3.434338 16 H 3.562356 2.444753 2.894881 3.941067 4.352621 17 H 4.274435 3.939141 4.866199 5.456698 5.306676 18 H 3.510349 3.091727 4.348523 5.136555 4.841888 19 H 3.906704 4.353089 5.349059 5.415720 4.784031 20 H 3.031841 3.658017 4.941142 5.110366 4.234881 21 H 2.486754 3.592864 4.264414 3.735762 2.728798 22 H 3.469434 3.855312 3.756448 3.103965 3.059431 23 H 3.930195 3.344486 2.972559 3.211860 3.913795 6 7 8 9 10 6 H 0.000000 7 H 2.616602 0.000000 8 O 4.447419 2.792527 0.000000 9 O 2.787455 4.357661 4.434284 0.000000 10 C 3.651493 2.563999 3.364043 4.765121 0.000000 11 C 3.646482 3.164153 4.763652 5.328123 1.523480 12 C 3.082742 3.787395 5.421676 4.616365 2.544841 13 C 2.631595 3.714481 4.727212 3.258573 2.616719 14 C 3.674323 4.070702 4.241864 3.563637 2.371083 15 C 4.110738 3.572086 3.485704 4.368110 1.419928 16 H 4.341360 2.555675 3.107400 5.516637 1.087469 17 H 4.715251 4.145749 5.473631 6.230490 2.125530 18 H 3.720435 2.926128 4.999983 5.836422 2.149272 19 H 4.087525 4.846742 6.300142 5.337508 3.250917 20 H 2.824757 3.933013 5.975804 4.808810 3.344543 21 H 2.690429 4.428750 5.422010 2.880112 3.686358 22 H 4.293682 4.893688 4.603026 3.418762 3.359792 23 H 4.956782 4.130638 3.262542 4.819149 2.185498 11 12 13 14 15 11 C 0.000000 12 C 1.558189 0.000000 13 C 2.518756 1.531444 0.000000 14 C 2.877613 2.502343 1.420140 0.000000 15 C 2.485942 2.910647 2.377134 1.383381 0.000000 16 H 2.216645 3.519502 3.688533 3.357015 2.171435 17 H 1.096952 2.173770 3.220048 3.316147 2.816919 18 H 1.088170 2.238942 3.325172 3.861997 3.397315 19 H 2.179969 1.097348 2.132372 2.837299 3.356352 20 H 2.231815 1.087950 2.195072 3.435659 3.898777 21 H 3.511549 2.241138 1.088079 2.153014 3.347601 22 H 3.960873 3.459573 2.182881 1.086573 2.151881 23 H 3.448033 3.994525 3.366196 2.155370 1.086991 16 17 18 19 20 16 H 0.000000 17 H 2.611423 0.000000 18 H 2.452027 1.734628 0.000000 19 H 4.207181 2.268685 2.932953 0.000000 20 H 4.218667 2.913343 2.447207 1.725581 0.000000 21 H 4.744336 4.193426 4.227014 2.634981 2.537934 22 H 4.260030 4.332946 4.947489 3.652930 4.326681 23 H 2.511904 3.638489 4.286601 4.375633 4.984641 21 22 23 21 H 0.000000 22 H 2.478537 0.000000 23 H 4.244419 2.498958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.337664 0.731964 -1.098172 2 6 0 0.408960 -0.693648 -1.071382 3 6 0 1.512056 -1.097789 -0.182244 4 8 0 1.966153 0.040595 0.469568 5 6 0 1.441731 1.158595 -0.192884 6 1 0 0.141452 1.350313 -1.964647 7 1 0 0.269661 -1.263066 -1.985050 8 8 0 2.019821 -2.175022 -0.009326 9 8 0 1.891393 2.257374 0.006355 10 6 0 -1.236556 -1.336447 0.088598 11 6 0 -2.488852 -0.728330 -0.530222 12 6 0 -2.476409 0.826146 -0.423430 13 6 0 -1.200842 1.271675 0.297510 14 6 0 -0.870649 0.551242 1.475961 15 6 0 -0.885497 -0.827758 1.366952 16 1 0 -1.077825 -2.390072 -0.128813 17 1 0 -3.349425 -1.111927 0.031535 18 1 0 -2.618528 -1.108379 -1.541588 19 1 0 -3.327035 1.151182 0.188908 20 1 0 -2.621043 1.333156 -1.375090 21 1 0 -0.974990 2.335839 0.276045 22 1 0 -0.341246 1.038163 2.290382 23 1 0 -0.369597 -1.452700 2.091414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2617650 0.8571200 0.6558144 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.8491226582 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.007028 -0.003610 0.002929 Ang= 0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.675183295 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032848607 -0.003672563 -0.013577034 2 6 -0.004420802 0.008384969 0.032118209 3 6 0.004229290 0.005087718 -0.007576518 4 8 0.003401683 -0.001710243 0.003161532 5 6 0.006223421 -0.016164751 -0.002825076 6 1 -0.001744142 0.000896801 0.004819038 7 1 -0.003898050 0.004375754 0.002344369 8 8 -0.003073903 0.000034137 0.003106574 9 8 -0.002171839 0.000966200 0.001386927 10 6 0.014037537 0.011655126 -0.004414475 11 6 0.003410991 -0.000107260 -0.004208506 12 6 -0.003324064 0.002085387 -0.008006341 13 6 0.017409057 -0.013020328 0.003928557 14 6 0.003722644 0.009004647 -0.006786364 15 6 0.000996869 -0.007584466 -0.007474015 16 1 -0.006501865 0.001470654 0.001647275 17 1 -0.000528448 0.001643449 -0.001925439 18 1 0.006818929 -0.003233291 0.001650863 19 1 -0.001268911 0.000298444 -0.001555412 20 1 0.007383874 0.000982620 -0.002905801 21 1 -0.003648841 -0.001024888 0.003443838 22 1 -0.001934357 -0.000192083 0.001760149 23 1 -0.002270465 -0.000176033 0.001887650 ------------------------------------------------------------------- Cartesian Forces: Max 0.032848607 RMS 0.007943289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009533363 RMS 0.003278166 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01263 0.00277 0.00825 0.01045 0.01185 Eigenvalues --- 0.01343 0.01651 0.01681 0.01969 0.02190 Eigenvalues --- 0.02358 0.02403 0.02571 0.02808 0.03030 Eigenvalues --- 0.03623 0.03881 0.04156 0.04227 0.04367 Eigenvalues --- 0.04696 0.05346 0.05442 0.05997 0.06205 Eigenvalues --- 0.06411 0.06827 0.07175 0.08236 0.08808 Eigenvalues --- 0.10317 0.11786 0.13213 0.14251 0.14982 Eigenvalues --- 0.15348 0.18777 0.22471 0.24404 0.24995 Eigenvalues --- 0.25277 0.25447 0.28097 0.31961 0.32272 Eigenvalues --- 0.32915 0.32993 0.33912 0.33912 0.34472 Eigenvalues --- 0.35079 0.35082 0.35108 0.35115 0.35413 Eigenvalues --- 0.35436 0.39344 0.40994 0.43650 0.44061 Eigenvalues --- 0.47268 1.03754 1.038181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R4 D24 D26 D14 1 0.43349 0.37641 0.20541 0.18037 0.13791 D25 D41 D54 D2 D15 1 0.13740 -0.13196 -0.13148 -0.13014 0.12814 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02295 -0.05631 -0.01583 -0.01263 2 R2 0.02312 -0.01352 -0.00494 0.00277 3 R3 0.00558 -0.00789 -0.00117 0.00825 4 R4 -0.13759 0.37641 -0.00257 0.01045 5 R5 -0.01345 -0.01349 -0.00030 0.01185 6 R6 0.00269 -0.00846 0.00372 0.01343 7 R7 -0.16495 0.43349 -0.00228 0.01651 8 R8 -0.02425 0.00333 -0.00494 0.01681 9 R9 0.00090 0.00217 -0.00562 0.01969 10 R10 0.00983 -0.00347 0.00028 0.02190 11 R11 0.00097 0.00338 0.00239 0.02358 12 R12 0.28347 0.03599 -0.00177 0.02403 13 R13 0.36608 -0.01844 0.00128 0.02571 14 R14 0.00941 -0.02404 -0.00161 0.02808 15 R15 0.02778 -0.04990 -0.00972 0.03030 16 R16 0.00033 -0.00105 0.00152 0.03623 17 R17 -0.00657 0.00454 -0.00193 0.03881 18 R18 -0.00108 0.00154 0.00162 0.04156 19 R19 -0.00739 -0.00190 0.00145 0.04227 20 R20 0.05619 -0.01805 -0.00212 0.04367 21 R21 -0.00101 0.00121 -0.00081 0.04696 22 R22 -0.00947 0.00071 -0.00261 0.05346 23 R23 0.03492 -0.05209 0.00395 0.05442 24 R24 0.00043 0.00147 -0.00001 0.05997 25 R25 -0.04200 0.03712 -0.00391 0.06205 26 R26 -0.00035 -0.00078 -0.00319 0.06411 27 R27 -0.00028 0.00046 -0.00852 0.06827 28 A1 -0.07836 0.00739 -0.01771 0.07175 29 A2 0.02105 0.02179 -0.00131 0.08236 30 A3 -0.01484 0.08227 -0.00369 0.08808 31 A4 -0.01073 0.04631 0.00533 0.10317 32 A5 0.00589 -0.05343 -0.01454 0.11786 33 A6 0.02948 -0.03383 0.00814 0.13213 34 A7 0.04342 0.01997 -0.00980 0.14251 35 A8 -0.10815 0.01055 0.00520 0.14982 36 A9 0.01668 0.05134 -0.00331 0.15348 37 A10 -0.01936 0.05212 -0.00542 0.18777 38 A11 -0.01506 -0.00593 -0.00720 0.22471 39 A12 0.05601 -0.07410 0.00996 0.24404 40 A13 -0.00173 -0.01114 -0.00126 0.24995 41 A14 0.00362 0.00478 0.00263 0.25277 42 A15 -0.00355 0.00617 0.01030 0.25447 43 A16 -0.03953 0.00604 -0.00042 0.28097 44 A17 0.04872 -0.00197 0.01023 0.31961 45 A18 -0.02254 -0.00408 0.00278 0.32272 46 A19 -0.02622 0.00601 0.00378 0.32915 47 A20 -0.08080 0.05005 0.00316 0.32993 48 A21 -0.08386 0.04704 -0.00020 0.33912 49 A22 0.04282 -0.01318 -0.00001 0.33912 50 A23 0.10128 -0.02414 -0.00361 0.34472 51 A24 -0.02825 -0.06178 -0.00011 0.35079 52 A25 -0.05097 0.06727 -0.00018 0.35082 53 A26 -0.01671 0.00577 0.00023 0.35108 54 A27 -0.00962 0.00083 0.00036 0.35115 55 A28 -0.01947 0.01194 -0.00048 0.35413 56 A29 0.02056 0.00406 0.00261 0.35436 57 A30 -0.02101 -0.02446 0.00542 0.39344 58 A31 -0.00966 0.00702 0.00038 0.40994 59 A32 0.03598 0.00095 0.00572 0.43650 60 A33 -0.00564 0.00062 -0.00197 0.44061 61 A34 -0.05336 0.02378 0.00460 0.47268 62 A35 0.00464 0.00439 -0.00023 1.03754 63 A36 0.01694 -0.00094 -0.00147 1.03818 64 A37 0.01604 -0.00181 0.000001000.00000 65 A38 0.03930 -0.02548 0.000001000.00000 66 A39 -0.02162 -0.00058 0.000001000.00000 67 A40 0.08210 -0.04035 0.000001000.00000 68 A41 0.05066 0.00180 0.000001000.00000 69 A42 -0.02779 -0.05598 0.000001000.00000 70 A43 -0.05340 0.06873 0.000001000.00000 71 A44 -0.00264 -0.00966 0.000001000.00000 72 A45 -0.01463 0.01210 0.000001000.00000 73 A46 -0.03154 0.01102 0.000001000.00000 74 A47 0.00532 -0.00715 0.000001000.00000 75 A48 0.01181 -0.00069 0.000001000.00000 76 A49 -0.03753 0.02785 0.000001000.00000 77 A50 0.01160 -0.01869 0.000001000.00000 78 A51 0.01636 -0.00656 0.000001000.00000 79 A52 -0.05291 0.12051 0.000001000.00000 80 A53 -0.04365 0.09110 0.000001000.00000 81 D1 0.00838 -0.00483 0.000001000.00000 82 D2 0.11457 -0.13014 0.000001000.00000 83 D3 -0.05022 -0.02124 0.000001000.00000 84 D4 -0.09702 0.11532 0.000001000.00000 85 D5 0.00918 -0.00998 0.000001000.00000 86 D6 -0.15562 0.09891 0.000001000.00000 87 D7 -0.07561 0.08054 0.000001000.00000 88 D8 0.03059 -0.04477 0.000001000.00000 89 D9 -0.13421 0.06413 0.000001000.00000 90 D10 -0.06665 0.04578 0.000001000.00000 91 D11 -0.07562 0.03601 0.000001000.00000 92 D12 0.00798 -0.05097 0.000001000.00000 93 D13 -0.00100 -0.06074 0.000001000.00000 94 D14 -0.10664 0.13791 0.000001000.00000 95 D15 -0.11561 0.12814 0.000001000.00000 96 D16 0.12472 -0.05440 0.000001000.00000 97 D17 -0.01255 0.06508 0.000001000.00000 98 D18 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-0.13196 0.000001000.00000 122 D42 0.05447 -0.06015 0.000001000.00000 123 D43 0.06413 -0.05968 0.000001000.00000 124 D44 -0.08460 0.06845 0.000001000.00000 125 D45 -0.13729 0.06234 0.000001000.00000 126 D46 0.10139 -0.07196 0.000001000.00000 127 D47 0.10944 -0.06319 0.000001000.00000 128 D48 -0.08370 0.05799 0.000001000.00000 129 D49 0.06696 0.01895 0.000001000.00000 130 D50 0.01436 -0.07960 0.000001000.00000 131 D51 0.02452 -0.09744 0.000001000.00000 132 D52 0.03074 -0.08817 0.000001000.00000 133 D53 0.14736 -0.11364 0.000001000.00000 134 D54 0.15752 -0.13148 0.000001000.00000 135 D55 0.16374 -0.12221 0.000001000.00000 136 D56 0.02786 -0.00249 0.000001000.00000 137 D57 0.03802 -0.02033 0.000001000.00000 138 D58 0.04424 -0.01106 0.000001000.00000 139 D59 -0.04195 0.08721 0.000001000.00000 140 D60 -0.01293 0.07943 0.000001000.00000 141 D61 -0.13849 0.11510 0.000001000.00000 142 D62 -0.10946 0.10732 0.000001000.00000 143 D63 -0.01012 -0.00429 0.000001000.00000 144 D64 0.01891 -0.01207 0.000001000.00000 145 D65 -0.01197 -0.00140 0.000001000.00000 146 D66 -0.00365 -0.01518 0.000001000.00000 147 D67 0.01007 -0.01678 0.000001000.00000 148 D68 -0.00428 0.01498 0.000001000.00000 149 D69 0.00405 0.00120 0.000001000.00000 150 D70 0.01777 -0.00040 0.000001000.00000 151 D71 0.00403 0.02113 0.000001000.00000 152 D72 0.01235 0.00735 0.000001000.00000 153 D73 0.02607 0.00575 0.000001000.00000 154 D74 0.02443 -0.06600 0.000001000.00000 155 D75 0.00879 -0.06928 0.000001000.00000 156 D76 0.01329 -0.05967 0.000001000.00000 157 D77 -0.03338 0.09420 0.000001000.00000 158 D78 -0.12890 0.11107 0.000001000.00000 159 D79 -0.01249 -0.00530 0.000001000.00000 160 D80 -0.04761 0.11122 0.000001000.00000 161 D81 -0.14313 0.12808 0.000001000.00000 162 D82 -0.02672 0.01171 0.000001000.00000 163 D83 -0.04325 0.09592 0.000001000.00000 164 D84 -0.13877 0.11278 0.000001000.00000 165 D85 -0.02236 -0.00358 0.000001000.00000 166 D86 0.02021 0.02451 0.000001000.00000 167 D87 -0.00605 0.03500 0.000001000.00000 168 D88 0.01945 0.02005 0.000001000.00000 169 D89 0.03560 -0.07479 0.000001000.00000 170 D90 -0.00944 -0.06437 0.000001000.00000 171 D91 0.15579 -0.12422 0.000001000.00000 172 D92 0.11076 -0.11380 0.000001000.00000 173 D93 0.04224 -0.01413 0.000001000.00000 174 D94 -0.00280 -0.00371 0.000001000.00000 175 D95 -0.01372 0.00180 0.000001000.00000 176 D96 -0.04382 0.00720 0.000001000.00000 177 D97 0.03274 -0.00735 0.000001000.00000 178 D98 0.00264 -0.00194 0.000001000.00000 RFO step: Lambda0=1.072801103D-02 Lambda=-1.65109952D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.03044150 RMS(Int)= 0.00097889 Iteration 2 RMS(Cart)= 0.00100030 RMS(Int)= 0.00052073 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00052072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69786 0.00761 0.00000 -0.01782 -0.01728 2.68058 R2 2.81596 -0.00058 0.00000 -0.01259 -0.01257 2.80339 R3 2.04548 0.00102 0.00000 -0.00079 -0.00096 2.04452 R4 5.39976 -0.00741 0.00000 0.10892 0.10879 5.50856 R5 2.78420 0.00264 0.00000 0.00457 0.00470 2.78890 R6 2.05140 0.00176 0.00000 -0.00346 -0.00367 2.04774 R7 5.45337 -0.00877 0.00000 0.10366 0.10285 5.55622 R8 2.62324 0.00609 0.00000 0.01019 0.00999 2.63323 R9 2.27408 -0.00122 0.00000 -0.00118 -0.00118 2.27290 R10 2.64817 0.00199 0.00000 -0.00148 -0.00172 2.64645 R11 2.27491 -0.00146 0.00000 -0.00136 -0.00136 2.27355 R12 5.33802 -0.00953 0.00000 -0.12809 -0.12765 5.21037 R13 5.52958 -0.00920 0.00000 -0.16581 -0.16597 5.36362 R14 2.87896 0.00390 0.00000 -0.00887 -0.00876 2.87020 R15 2.68327 0.00600 0.00000 -0.01783 -0.01768 2.66559 R16 2.05502 0.00014 0.00000 -0.00100 -0.00100 2.05402 R17 2.94455 0.00454 0.00000 -0.00055 0.00019 2.94474 R18 2.07294 -0.00020 0.00000 0.00062 0.00062 2.07356 R19 2.05634 0.00311 0.00000 0.00518 0.00526 2.06160 R20 2.89401 -0.00227 0.00000 -0.01963 -0.01953 2.87448 R21 2.07369 -0.00003 0.00000 0.00088 0.00088 2.07457 R22 2.05593 0.00290 0.00000 0.00548 0.00571 2.06164 R23 2.68368 0.00580 0.00000 -0.01845 -0.01854 2.66514 R24 2.05617 -0.00012 0.00000 -0.00096 -0.00096 2.05521 R25 2.61421 -0.00038 0.00000 0.00934 0.00942 2.62363 R26 2.05333 -0.00009 0.00000 -0.00021 -0.00021 2.05312 R27 2.05412 -0.00018 0.00000 -0.00055 -0.00055 2.05357 A1 1.81058 0.00770 0.00000 0.03141 0.03160 1.84218 A2 2.20747 -0.00127 0.00000 -0.00116 -0.00209 2.20538 A3 0.79102 -0.00503 0.00000 0.01158 0.01225 0.80327 A4 2.04549 -0.00618 0.00000 0.00979 0.00877 2.05426 A5 1.94240 0.00536 0.00000 -0.00678 -0.00723 1.93517 A6 2.27329 0.00139 0.00000 -0.01806 -0.01927 2.25402 A7 1.89930 -0.00424 0.00000 -0.01322 -0.01382 1.88548 A8 2.09623 0.00573 0.00000 0.04502 0.04565 2.14189 A9 0.79677 -0.00434 0.00000 0.00263 0.00346 0.80023 A10 2.04893 -0.00155 0.00000 0.01492 0.01283 2.06176 A11 1.89463 -0.00023 0.00000 0.00192 0.00144 1.89607 A12 2.32525 0.00229 0.00000 -0.03015 -0.03066 2.29459 A13 1.87899 -0.00270 0.00000 -0.00169 -0.00170 1.87730 A14 2.27598 -0.00003 0.00000 0.00270 0.00262 2.27860 A15 2.12774 0.00278 0.00000 -0.00049 -0.00056 2.12719 A16 1.88585 0.00736 0.00000 0.01521 0.01480 1.90065 A17 1.91351 -0.00764 0.00000 -0.01919 -0.01942 1.89409 A18 2.26349 0.00395 0.00000 0.01029 0.01039 2.27388 A19 2.10617 0.00369 0.00000 0.00894 0.00903 2.11520 A20 1.57753 0.00059 0.00000 0.04115 0.04037 1.61789 A21 1.54216 0.00114 0.00000 0.04551 0.04501 1.58717 A22 1.56601 -0.00202 0.00000 -0.02396 -0.02378 1.54223 A23 1.54918 -0.00581 0.00000 -0.04032 -0.03912 1.51005 A24 2.13873 0.00643 0.00000 0.00394 0.00343 2.14216 A25 2.01077 -0.00226 0.00000 0.02618 0.02448 2.03525 A26 2.01033 0.00164 0.00000 0.01437 0.01430 2.02463 A27 2.08404 0.00078 0.00000 -0.00005 -0.00086 2.08317 A28 1.94315 0.00015 0.00000 0.00848 0.00753 1.95068 A29 1.87263 -0.00166 0.00000 -0.00882 -0.00843 1.86420 A30 1.91353 0.00296 0.00000 0.01363 0.01382 1.92735 A31 1.89656 0.00029 0.00000 0.00421 0.00412 1.90068 A32 1.99662 -0.00119 0.00000 -0.01817 -0.01735 1.97928 A33 1.83417 -0.00070 0.00000 0.00030 -0.00002 1.83415 A34 1.90619 0.00361 0.00000 0.02767 0.02706 1.93325 A35 1.90451 -0.00104 0.00000 -0.00219 -0.00249 1.90201 A36 1.98657 -0.00163 0.00000 -0.01563 -0.01474 1.97183 A37 1.87212 -0.00160 0.00000 -0.00740 -0.00734 1.86478 A38 1.96811 -0.00055 0.00000 -0.00983 -0.00976 1.95835 A39 1.82040 0.00093 0.00000 0.00634 0.00621 1.82662 A40 1.61401 -0.00272 0.00000 -0.04335 -0.04298 1.57102 A41 1.48914 -0.00543 0.00000 -0.01698 -0.01612 1.47303 A42 2.14232 0.00621 0.00000 0.00307 0.00235 2.14467 A43 2.02274 -0.00298 0.00000 0.02071 0.01903 2.04177 A44 2.03547 0.00156 0.00000 0.00371 0.00345 2.03891 A45 2.05359 0.00168 0.00000 0.01309 0.01278 2.06637 A46 2.02395 0.00323 0.00000 0.01797 0.01716 2.04111 A47 2.10357 -0.00088 0.00000 -0.00396 -0.00360 2.09997 A48 2.10714 -0.00171 0.00000 -0.01022 -0.00980 2.09734 A49 2.01608 0.00116 0.00000 0.02097 0.02041 2.03649 A50 2.10762 0.00036 0.00000 -0.00574 -0.00553 2.10208 A51 2.11238 -0.00107 0.00000 -0.01248 -0.01207 2.10031 A52 1.61250 -0.00607 0.00000 0.02898 0.02940 1.64190 A53 1.62621 -0.00438 0.00000 0.02680 0.02704 1.65325 D1 0.00153 0.00076 0.00000 -0.00013 -0.00022 0.00131 D2 -2.43188 0.00193 0.00000 -0.06202 -0.06238 -2.49426 D3 1.70967 0.00351 0.00000 0.01556 0.01541 1.72509 D4 2.44485 -0.00068 0.00000 0.06102 0.06124 2.50609 D5 0.01144 0.00049 0.00000 -0.00087 -0.00092 0.01052 D6 -2.13019 0.00207 0.00000 0.07671 0.07687 -2.05332 D7 -1.85717 0.00041 0.00000 0.03996 0.03960 -1.81757 D8 1.99261 0.00158 0.00000 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D27 0.15135 -0.00215 0.00000 -0.02648 -0.02641 0.12494 D28 -2.95708 -0.00400 0.00000 -0.04449 -0.04433 -3.00141 D29 2.60650 0.00011 0.00000 0.04779 0.04826 2.65476 D30 -0.50193 -0.00174 0.00000 0.02977 0.03033 -0.47160 D31 -0.69250 0.00314 0.00000 -0.02765 -0.02817 -0.72067 D32 2.48226 0.00129 0.00000 -0.04567 -0.04610 2.43617 D33 -1.47249 0.00137 0.00000 0.01828 0.02024 -1.45224 D34 2.43536 0.00330 0.00000 -0.03949 -0.03957 2.39579 D35 1.95876 0.00678 0.00000 0.03508 0.03517 1.99393 D36 -2.30354 0.00394 0.00000 0.05875 0.05848 -2.24506 D37 -0.20776 0.00393 0.00000 0.06377 0.06352 -0.14424 D38 -2.60528 0.00017 0.00000 0.01512 0.01503 -2.59025 D39 -0.58440 -0.00267 0.00000 0.03879 0.03834 -0.54606 D40 1.51138 -0.00268 0.00000 0.04381 0.04338 1.55476 D41 0.34412 0.00331 0.00000 -0.07035 -0.06898 0.27514 D42 2.36501 0.00046 0.00000 -0.04668 -0.04568 2.31933 D43 -1.82240 0.00046 0.00000 -0.04166 -0.04063 -1.86303 D44 -0.24783 0.00112 0.00000 0.04048 0.04092 -0.20691 D45 2.86401 0.00273 0.00000 0.05671 0.05704 2.92105 D46 0.25493 -0.00159 0.00000 -0.04476 -0.04473 0.21020 D47 -2.88190 -0.00241 0.00000 -0.05352 -0.05371 -2.93561 D48 0.12289 0.00198 0.00000 0.04930 0.04991 0.17280 D49 -0.19624 -0.00540 0.00000 -0.03386 -0.03398 -0.23023 D50 -0.72639 0.00437 0.00000 -0.01695 -0.01763 -0.74403 D51 -2.79949 0.00496 0.00000 -0.02145 -0.02170 -2.82119 D52 1.50073 0.00519 0.00000 -0.02392 -0.02402 1.47671 D53 0.81825 -0.00297 0.00000 -0.07325 -0.07382 0.74443 D54 -1.25484 -0.00238 0.00000 -0.07775 -0.07789 -1.33273 D55 3.04538 -0.00215 0.00000 -0.08022 -0.08021 2.96517 D56 -2.93091 -0.00244 0.00000 -0.01248 -0.01249 -2.94340 D57 1.27918 -0.00185 0.00000 -0.01699 -0.01656 1.26262 D58 -0.70378 -0.00163 0.00000 -0.01946 -0.01888 -0.72267 D59 0.70796 -0.00274 0.00000 0.02358 0.02372 0.73168 D60 -2.11195 -0.00403 0.00000 0.01660 0.01630 -2.09565 D61 -0.84736 0.00217 0.00000 0.06983 0.07076 -0.77660 D62 2.61591 0.00088 0.00000 0.06285 0.06334 2.67925 D63 2.92903 0.00137 0.00000 0.00047 0.00128 2.93031 D64 0.10912 0.00008 0.00000 -0.00652 -0.00614 0.10298 D65 -0.01341 0.00105 0.00000 0.00543 0.00525 -0.00816 D66 -2.05488 0.00151 0.00000 -0.00010 0.00005 -2.05483 D67 2.20318 0.00201 0.00000 0.00284 0.00272 2.20590 D68 2.04531 -0.00073 0.00000 0.00225 0.00196 2.04726 D69 0.00383 -0.00027 0.00000 -0.00329 -0.00324 0.00059 D70 -2.02129 0.00023 0.00000 -0.00035 -0.00057 -2.02186 D71 -2.19476 -0.00213 0.00000 -0.00561 -0.00582 -2.20058 D72 2.04695 -0.00167 0.00000 -0.01115 -0.01101 2.03594 D73 0.02183 -0.00117 0.00000 -0.00821 -0.00834 0.01348 D74 -0.58432 0.00236 0.00000 -0.01773 -0.01717 -0.60148 D75 1.61259 0.00405 0.00000 -0.00919 -0.00925 1.60334 D76 -2.59199 0.00328 0.00000 -0.01399 -0.01381 -2.60580 D77 0.69978 -0.00512 0.00000 0.02639 0.02707 0.72686 D78 -0.80120 0.00226 0.00000 0.06603 0.06690 -0.73430 D79 2.94868 0.00126 0.00000 0.00239 0.00308 2.95176 D80 2.76165 -0.00530 0.00000 0.03454 0.03459 2.79624 D81 1.26067 0.00208 0.00000 0.07418 0.07442 1.33509 D82 -1.27264 0.00108 0.00000 0.01054 0.01060 -1.26204 D83 -1.52724 -0.00543 0.00000 0.03254 0.03261 -1.49463 D84 -3.02823 0.00196 0.00000 0.07218 0.07244 -2.95578 D85 0.72165 0.00096 0.00000 0.00854 0.00862 0.73027 D86 -1.54583 -0.00398 0.00000 -0.01355 -0.01347 -1.55930 D87 0.63814 -0.00084 0.00000 0.00324 0.00326 0.64140 D88 2.66356 -0.00245 0.00000 -0.00662 -0.00657 2.65699 D89 -0.71850 0.00277 0.00000 -0.01783 -0.01839 -0.73689 D90 2.09588 0.00456 0.00000 -0.00725 -0.00749 2.08839 D91 0.86075 -0.00266 0.00000 -0.07598 -0.07655 0.78420 D92 -2.60806 -0.00087 0.00000 -0.06540 -0.06565 -2.67371 D93 -2.89564 -0.00172 0.00000 -0.01498 -0.01499 -2.91063 D94 -0.08127 0.00007 0.00000 -0.00439 -0.00409 -0.08536 D95 -0.00518 0.00051 0.00000 0.00135 0.00137 -0.00381 D96 2.81378 0.00209 0.00000 0.00972 0.01008 2.82385 D97 -2.81884 -0.00145 0.00000 -0.01053 -0.01075 -2.82959 D98 0.00012 0.00013 0.00000 -0.00216 -0.00204 -0.00192 Item Value Threshold Converged? Maximum Force 0.009533 0.000450 NO RMS Force 0.003278 0.000300 NO Maximum Displacement 0.131802 0.001800 NO RMS Displacement 0.030201 0.001200 NO Predicted change in Energy=-2.362642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.225723 -0.739834 -0.891924 2 6 0 0.170488 0.676109 -0.956680 3 6 0 -0.355641 1.052541 -2.283158 4 8 0 -0.758679 -0.117765 -2.923180 5 6 0 -0.274752 -1.217762 -2.204118 6 1 0 0.986327 -1.330160 -0.398431 7 1 0 0.922479 1.312870 -0.505829 8 8 0 -0.447566 2.129290 -2.811183 9 8 0 -0.310395 -2.328325 -2.665481 10 6 0 -1.561850 1.269558 0.232426 11 6 0 -1.276057 0.691417 1.607548 12 6 0 -1.275736 -0.866779 1.590604 13 6 0 -1.575027 -1.391034 0.194410 14 6 0 -2.594010 -0.737940 -0.529587 15 6 0 -2.587010 0.650305 -0.512748 16 1 0 -1.391403 2.337093 0.119491 17 1 0 -2.077720 1.039503 2.271019 18 1 0 -0.361023 1.120506 2.018370 19 1 0 -2.077667 -1.231093 2.245872 20 1 0 -0.363164 -1.297019 2.005727 21 1 0 -1.421214 -2.454437 0.026113 22 1 0 -3.152882 -1.271913 -1.293092 23 1 0 -3.138072 1.211135 -1.262893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418500 0.000000 3 C 2.342248 1.475824 0.000000 4 O 2.341371 2.315321 1.393443 0.000000 5 C 1.483490 2.311079 2.273118 1.400439 0.000000 6 H 1.081914 2.236594 3.321196 3.299895 2.205325 7 H 2.201848 1.083615 2.204600 3.273621 3.274392 8 O 3.516923 2.435756 1.202768 2.271253 3.406046 9 O 2.440538 3.489681 3.402715 2.270230 1.203111 10 C 2.915003 2.183380 2.798250 3.539435 3.712160 11 C 3.248259 2.944146 4.014371 4.631410 4.379084 12 C 2.904039 3.310699 4.420000 4.604630 3.940187 13 C 2.201564 2.940224 3.687317 3.465113 2.733802 14 C 2.842918 3.134388 3.360227 3.079341 2.900558 15 C 3.160337 2.793123 2.876657 3.121363 3.420079 16 H 3.620157 2.521213 2.914722 3.960368 4.391248 17 H 4.298384 3.950258 4.868908 5.482595 5.326612 18 H 3.503562 3.054655 4.302069 5.109830 4.827457 19 H 3.923354 4.352925 5.356535 5.449617 4.801363 20 H 3.008925 3.599150 4.890299 5.083424 4.211519 21 H 2.548540 3.646878 4.332098 3.820644 2.796010 22 H 3.443692 3.866878 3.769333 3.117924 3.019360 23 H 3.906279 3.365499 2.967830 3.191244 3.870923 6 7 8 9 10 6 H 0.000000 7 H 2.645982 0.000000 8 O 4.454798 2.803252 0.000000 9 O 2.795950 4.409351 4.462105 0.000000 10 C 3.694553 2.592063 3.353256 4.786310 0.000000 11 C 3.637184 3.112255 4.720071 5.320726 1.518844 12 C 3.047607 3.738724 5.388694 4.602419 2.547635 13 C 2.629772 3.746862 4.764184 3.264473 2.660897 14 C 3.631355 4.070882 4.246635 3.508028 2.382450 15 C 4.087058 3.571492 3.470940 4.323132 1.410572 16 H 4.401203 2.606552 3.085914 5.539925 1.086939 17 H 4.704216 4.097172 5.447369 6.231752 2.115398 18 H 3.696220 2.838303 4.934544 5.816825 2.157267 19 H 4.048482 4.800467 6.286749 5.333718 3.251659 20 H 2.757209 3.843477 5.911797 4.783990 3.341970 21 H 2.690816 4.468609 5.478029 2.914532 3.732357 22 H 4.235193 4.889730 4.603424 3.328542 3.364174 23 H 4.920990 4.131776 3.237133 4.742445 2.173446 11 12 13 14 15 11 C 0.000000 12 C 1.558288 0.000000 13 C 2.534354 1.521110 0.000000 14 C 2.889189 2.499931 1.410330 0.000000 15 C 2.493180 2.906040 2.385634 1.388365 0.000000 16 H 2.221681 3.527371 3.733398 3.365025 2.162049 17 H 1.097279 2.177166 3.236127 3.356971 2.856608 18 H 1.090953 2.229122 3.332937 3.864213 3.403332 19 H 2.178550 1.097813 2.118188 2.865830 3.377731 20 H 2.223915 1.090973 2.181358 3.423020 3.883334 21 H 3.523976 2.233709 1.087570 2.151886 3.359892 22 H 3.973771 3.464609 2.171746 1.086464 2.150365 23 H 3.460728 3.991048 3.367214 2.152356 1.086700 16 17 18 19 20 16 H 0.000000 17 H 2.604581 0.000000 18 H 2.479417 1.737079 0.000000 19 H 4.210035 2.270735 2.920383 0.000000 20 H 4.221603 2.910227 2.417559 1.732494 0.000000 21 H 4.792532 4.204548 4.227684 2.618173 2.525463 22 H 4.257126 4.381952 4.948124 3.698922 4.320344 23 H 2.495920 3.693554 4.299640 4.404585 4.967377 21 22 23 21 H 0.000000 22 H 2.477365 0.000000 23 H 4.248006 2.483276 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.363619 0.713834 -1.106799 2 6 0 0.412493 -0.703734 -1.090888 3 6 0 1.509447 -1.112924 -0.192382 4 8 0 1.987714 0.034652 0.436912 5 6 0 1.452233 1.159449 -0.202870 6 1 0 0.130509 1.338059 -1.959173 7 1 0 0.221199 -1.306342 -1.970941 8 8 0 1.985835 -2.197372 0.016608 9 8 0 1.875750 2.263374 0.019529 10 6 0 -1.256330 -1.353199 0.158262 11 6 0 -2.475229 -0.751396 -0.519237 12 6 0 -2.464110 0.805393 -0.451814 13 6 0 -1.233003 1.304370 0.289249 14 6 0 -0.861437 0.605157 1.456326 15 6 0 -0.870723 -0.781533 1.388797 16 1 0 -1.092323 -2.414273 -0.011028 17 1 0 -3.354790 -1.124278 0.020534 18 1 0 -2.578241 -1.140505 -1.533220 19 1 0 -3.338284 1.144247 0.119317 20 1 0 -2.574777 1.274863 -1.430371 21 1 0 -1.028545 2.371338 0.238421 22 1 0 -0.312474 1.109661 2.246592 23 1 0 -0.328443 -1.370517 2.123610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2476944 0.8591441 0.6542118 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.4289200343 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.008015 -0.000172 0.000755 Ang= 0.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677833716 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018449822 -0.000466157 -0.007063330 2 6 -0.004137815 0.001329453 0.017948648 3 6 0.003119162 0.002249167 -0.004152772 4 8 0.001276113 -0.000537894 0.000636386 5 6 0.003295218 -0.007846192 -0.001685238 6 1 -0.001644651 0.000428405 0.004796244 7 1 -0.003010549 0.002745808 0.003156711 8 8 -0.001797739 0.000075933 0.001525721 9 8 -0.000945527 0.000527566 0.000511087 10 6 0.008101224 0.006507261 -0.002639563 11 6 0.002508130 0.000432813 -0.003110106 12 6 -0.001256526 0.000976042 -0.003189333 13 6 0.009964132 -0.006993577 0.001023763 14 6 0.002570120 0.003688002 -0.004251418 15 6 0.001527158 -0.002917322 -0.004408723 16 1 -0.003990824 0.000992402 0.000945289 17 1 -0.000441875 0.000782103 -0.000921107 18 1 0.004678709 -0.002333366 -0.000068578 19 1 -0.000685474 0.000106919 -0.000782206 20 1 0.004759068 0.000993914 -0.002619460 21 1 -0.002383298 -0.000536925 0.001936501 22 1 -0.001428771 -0.000267716 0.001145170 23 1 -0.001626161 0.000063360 0.001266310 ------------------------------------------------------------------- Cartesian Forces: Max 0.018449822 RMS 0.004436359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006683228 RMS 0.001876570 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01279 0.00499 0.00813 0.01074 0.01177 Eigenvalues --- 0.01358 0.01670 0.01743 0.01988 0.02184 Eigenvalues --- 0.02318 0.02340 0.02561 0.02791 0.02941 Eigenvalues --- 0.03544 0.03745 0.04007 0.04169 0.04373 Eigenvalues --- 0.04659 0.05261 0.05395 0.05979 0.06077 Eigenvalues --- 0.06308 0.06673 0.07108 0.08099 0.08867 Eigenvalues --- 0.10259 0.11887 0.13444 0.14416 0.15134 Eigenvalues --- 0.15425 0.18859 0.22495 0.24411 0.24998 Eigenvalues --- 0.25370 0.25710 0.28110 0.31910 0.32329 Eigenvalues --- 0.32837 0.32903 0.33912 0.33912 0.34440 Eigenvalues --- 0.35080 0.35085 0.35107 0.35120 0.35367 Eigenvalues --- 0.35443 0.39203 0.41274 0.43666 0.44162 Eigenvalues --- 0.47126 1.03754 1.038191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R4 D24 D26 D25 1 0.41206 0.39026 0.20660 0.17806 0.14176 D54 D41 D81 D91 D2 1 -0.13610 -0.13578 0.13388 -0.13324 -0.12893 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02617 -0.05622 -0.00854 -0.01279 2 R2 0.01956 -0.01194 -0.00395 0.00499 3 R3 0.00173 -0.00720 -0.00109 0.00813 4 R4 -0.11289 0.39026 -0.00255 0.01074 5 R5 -0.01210 -0.01031 -0.00054 0.01177 6 R6 0.00175 -0.00736 0.00178 0.01358 7 R7 -0.13879 0.41206 -0.00059 0.01670 8 R8 -0.02156 0.00392 -0.00460 0.01743 9 R9 0.00110 0.00193 -0.00428 0.01988 10 R10 0.00613 -0.00290 -0.00018 0.02184 11 R11 0.00118 0.00297 -0.00191 0.02318 12 R12 0.31070 -0.00485 -0.00219 0.02340 13 R13 0.38642 -0.06247 0.00012 0.02561 14 R14 0.00671 -0.02018 -0.00038 0.02791 15 R15 0.02726 -0.04936 -0.00693 0.02941 16 R16 0.00007 -0.00038 0.00096 0.03544 17 R17 -0.00581 0.00582 -0.00131 0.03745 18 R18 -0.00107 0.00145 -0.00006 0.04007 19 R19 -0.00788 -0.00050 0.00104 0.04169 20 R20 0.04526 -0.01614 -0.00115 0.04373 21 R21 -0.00094 0.00127 -0.00071 0.04659 22 R22 -0.00979 0.00246 -0.00049 0.05261 23 R23 0.03559 -0.04954 0.00301 0.05395 24 R24 0.00021 0.00217 0.00010 0.05979 25 R25 -0.04317 0.03573 -0.00094 0.06077 26 R26 -0.00041 -0.00142 -0.00616 0.06308 27 R27 -0.00036 0.00015 -0.00864 0.06673 28 A1 -0.06938 0.00995 0.00613 0.07108 29 A2 0.01739 0.01879 -0.00009 0.08099 30 A3 -0.01331 0.07653 -0.00205 0.08867 31 A4 -0.01376 0.04149 0.00358 0.10259 32 A5 0.00448 -0.04706 -0.00830 0.11887 33 A6 0.04241 -0.04740 0.00443 0.13444 34 A7 0.03792 0.01712 -0.00375 0.14416 35 A8 -0.10191 0.01853 0.00211 0.15134 36 A9 0.01407 0.05222 -0.00190 0.15425 37 A10 -0.01510 0.04183 -0.00216 0.18859 38 A11 -0.01495 -0.00206 -0.00241 0.22495 39 A12 0.06141 -0.08191 0.00489 0.24411 40 A13 -0.00247 -0.01143 -0.00055 0.24998 41 A14 0.00364 0.00442 0.00239 0.25370 42 A15 -0.00183 0.00678 0.00504 0.25710 43 A16 -0.02951 0.00581 0.00059 0.28110 44 A17 0.04232 -0.00487 0.00538 0.31910 45 A18 -0.01919 -0.00248 0.00066 0.32329 46 A19 -0.02310 0.00739 0.00169 0.32837 47 A20 -0.08853 0.05851 0.00172 0.32903 48 A21 -0.08988 0.05811 -0.00004 0.33912 49 A22 0.04318 -0.02408 -0.00001 0.33912 50 A23 0.10339 -0.02447 -0.00163 0.34440 51 A24 -0.03245 -0.04848 0.00002 0.35080 52 A25 -0.04809 0.06108 -0.00004 0.35085 53 A26 -0.01443 0.00445 0.00032 0.35107 54 A27 -0.00659 -0.00143 0.00022 0.35120 55 A28 -0.01905 0.01249 -0.00051 0.35367 56 A29 0.01628 -0.00012 0.00133 0.35443 57 A30 -0.01877 -0.01721 0.00464 0.39203 58 A31 -0.00877 0.00579 0.00021 0.41274 59 A32 0.03515 -0.00078 0.00199 0.43666 60 A33 -0.00454 -0.00049 -0.00089 0.44162 61 A34 -0.04923 0.02302 0.00207 0.47126 62 A35 0.00313 0.00152 -0.00004 1.03754 63 A36 0.01914 0.00076 -0.00055 1.03819 64 A37 0.01396 -0.00538 0.000001000.00000 65 A38 0.03309 -0.01893 0.000001000.00000 66 A39 -0.01863 -0.00251 0.000001000.00000 67 A40 0.07824 -0.04644 0.000001000.00000 68 A41 0.05973 0.00179 0.000001000.00000 69 A42 -0.03254 -0.04814 0.000001000.00000 70 A43 -0.05080 0.06096 0.000001000.00000 71 A44 -0.00158 -0.00978 0.000001000.00000 72 A45 -0.01194 0.01062 0.000001000.00000 73 A46 -0.02885 0.01447 0.000001000.00000 74 A47 0.00322 -0.00819 0.000001000.00000 75 A48 0.00976 -0.00168 0.000001000.00000 76 A49 -0.03640 0.02616 0.000001000.00000 77 A50 0.00969 -0.01773 0.000001000.00000 78 A51 0.01458 -0.00489 0.000001000.00000 79 A52 -0.04954 0.11770 0.000001000.00000 80 A53 -0.04003 0.08896 0.000001000.00000 81 D1 0.00735 -0.00085 0.000001000.00000 82 D2 0.12012 -0.12893 0.000001000.00000 83 D3 -0.04647 -0.01032 0.000001000.00000 84 D4 -0.10559 0.12234 0.000001000.00000 85 D5 0.00717 -0.00573 0.000001000.00000 86 D6 -0.15941 0.11287 0.000001000.00000 87 D7 -0.06248 0.07051 0.000001000.00000 88 D8 0.05029 -0.05756 0.000001000.00000 89 D9 -0.11630 0.06104 0.000001000.00000 90 D10 -0.06050 0.04202 0.000001000.00000 91 D11 -0.06885 0.03109 0.000001000.00000 92 D12 0.02482 -0.05997 0.000001000.00000 93 D13 0.01647 -0.07091 0.000001000.00000 94 D14 -0.09285 0.12504 0.000001000.00000 95 D15 -0.10120 0.11411 0.000001000.00000 96 D16 0.12793 -0.06991 0.000001000.00000 97 D17 -0.01191 0.05530 0.000001000.00000 98 D18 -0.12787 0.09835 0.000001000.00000 99 D19 -0.06955 0.03351 0.000001000.00000 100 D20 -0.12538 0.06981 0.000001000.00000 101 D21 -0.01946 0.01227 0.000001000.00000 102 D22 0.03886 -0.05257 0.000001000.00000 103 D23 -0.01697 -0.01627 0.000001000.00000 104 D24 -0.14198 0.20660 0.000001000.00000 105 D25 -0.08366 0.14176 0.000001000.00000 106 D26 -0.13948 0.17806 0.000001000.00000 107 D27 0.04753 -0.04113 0.000001000.00000 108 D28 0.09814 -0.02426 0.000001000.00000 109 D29 -0.09767 0.07071 0.000001000.00000 110 D30 -0.04707 0.08758 0.000001000.00000 111 D31 0.02845 -0.09920 0.000001000.00000 112 D32 0.07906 -0.08232 0.000001000.00000 113 D33 -0.05717 0.01223 0.000001000.00000 114 D34 0.05304 -0.11840 0.000001000.00000 115 D35 -0.09162 0.00225 0.000001000.00000 116 D36 -0.15433 0.06861 0.000001000.00000 117 D37 -0.13621 0.07004 0.000001000.00000 118 D38 -0.02115 0.03955 0.000001000.00000 119 D39 -0.08386 0.10591 0.000001000.00000 120 D40 -0.06573 0.10733 0.000001000.00000 121 D41 0.11127 -0.13578 0.000001000.00000 122 D42 0.04856 -0.06943 0.000001000.00000 123 D43 0.06668 -0.06800 0.000001000.00000 124 D44 -0.08084 0.06912 0.000001000.00000 125 D45 -0.12606 0.05402 0.000001000.00000 126 D46 0.09304 -0.06975 0.000001000.00000 127 D47 0.10048 -0.06003 0.000001000.00000 128 D48 -0.08750 0.06283 0.000001000.00000 129 D49 0.07346 0.01314 0.000001000.00000 130 D50 0.01484 -0.07819 0.000001000.00000 131 D51 0.02615 -0.09224 0.000001000.00000 132 D52 0.03197 -0.08309 0.000001000.00000 133 D53 0.15589 -0.12205 0.000001000.00000 134 D54 0.16720 -0.13610 0.000001000.00000 135 D55 0.17302 -0.12695 0.000001000.00000 136 D56 0.03186 -0.00948 0.000001000.00000 137 D57 0.04317 -0.02352 0.000001000.00000 138 D58 0.04899 -0.01437 0.000001000.00000 139 D59 -0.04508 0.08066 0.000001000.00000 140 D60 -0.00575 0.06909 0.000001000.00000 141 D61 -0.15028 0.12570 0.000001000.00000 142 D62 -0.11095 0.11413 0.000001000.00000 143 D63 -0.01874 0.00634 0.000001000.00000 144 D64 0.02059 -0.00523 0.000001000.00000 145 D65 -0.00995 -0.00154 0.000001000.00000 146 D66 -0.00017 -0.00932 0.000001000.00000 147 D67 0.00960 -0.00763 0.000001000.00000 148 D68 -0.00683 0.00942 0.000001000.00000 149 D69 0.00295 0.00164 0.000001000.00000 150 D70 0.01272 0.00333 0.000001000.00000 151 D71 0.00286 0.01214 0.000001000.00000 152 D72 0.01264 0.00436 0.000001000.00000 153 D73 0.02241 0.00604 0.000001000.00000 154 D74 0.01602 -0.07034 0.000001000.00000 155 D75 0.00269 -0.06817 0.000001000.00000 156 D76 0.00828 -0.06186 0.000001000.00000 157 D77 -0.03026 0.09738 0.000001000.00000 158 D78 -0.14029 0.12256 0.000001000.00000 159 D79 -0.01960 0.00690 0.000001000.00000 160 D80 -0.04531 0.10869 0.000001000.00000 161 D81 -0.15533 0.13388 0.000001000.00000 162 D82 -0.03464 0.01821 0.000001000.00000 163 D83 -0.04243 0.09280 0.000001000.00000 164 D84 -0.15246 0.11799 0.000001000.00000 165 D85 -0.03177 0.00232 0.000001000.00000 166 D86 0.02017 0.01856 0.000001000.00000 167 D87 -0.00386 0.03487 0.000001000.00000 168 D88 0.01793 0.01789 0.000001000.00000 169 D89 0.03942 -0.07420 0.000001000.00000 170 D90 -0.01336 -0.05861 0.000001000.00000 171 D91 0.16476 -0.13324 0.000001000.00000 172 D92 0.11199 -0.11765 0.000001000.00000 173 D93 0.04516 -0.02187 0.000001000.00000 174 D94 -0.00761 -0.00628 0.000001000.00000 175 D95 -0.01191 0.00143 0.000001000.00000 176 D96 -0.05212 0.01053 0.000001000.00000 177 D97 0.04201 -0.01289 0.000001000.00000 178 D98 0.00180 -0.00379 0.000001000.00000 RFO step: Lambda0=4.277816228D-03 Lambda=-8.45337336D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.02471356 RMS(Int)= 0.00072083 Iteration 2 RMS(Cart)= 0.00072967 RMS(Int)= 0.00036585 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00036585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68058 0.00265 0.00000 -0.01956 -0.01961 2.66096 R2 2.80339 0.00040 0.00000 -0.00615 -0.00611 2.79727 R3 2.04452 0.00102 0.00000 0.00103 0.00087 2.04539 R4 5.50856 -0.00493 0.00000 0.07740 0.07758 5.58614 R5 2.78890 0.00183 0.00000 0.00606 0.00614 2.79504 R6 2.04774 0.00133 0.00000 -0.00189 -0.00204 2.04569 R7 5.55622 -0.00609 0.00000 0.05320 0.05293 5.60915 R8 2.63323 0.00306 0.00000 0.00584 0.00568 2.63890 R9 2.27290 -0.00047 0.00000 -0.00108 -0.00108 2.27182 R10 2.64645 0.00147 0.00000 -0.00052 -0.00067 2.64578 R11 2.27355 -0.00065 0.00000 -0.00150 -0.00150 2.27206 R12 5.21037 -0.00645 0.00000 -0.16396 -0.16377 5.04660 R13 5.36362 -0.00668 0.00000 -0.19402 -0.19426 5.16936 R14 2.87020 0.00245 0.00000 -0.00787 -0.00782 2.86238 R15 2.66559 0.00329 0.00000 -0.01463 -0.01464 2.65096 R16 2.05402 0.00025 0.00000 -0.00023 -0.00023 2.05379 R17 2.94474 0.00260 0.00000 -0.00101 -0.00027 2.94446 R18 2.07356 0.00002 0.00000 0.00116 0.00116 2.07472 R19 2.06160 0.00151 0.00000 0.00340 0.00336 2.06496 R20 2.87448 -0.00009 0.00000 -0.00913 -0.00901 2.86547 R21 2.07457 -0.00001 0.00000 0.00083 0.00083 2.07540 R22 2.06164 0.00131 0.00000 0.00373 0.00389 2.06553 R23 2.66514 0.00333 0.00000 -0.01485 -0.01500 2.65014 R24 2.05521 -0.00011 0.00000 -0.00150 -0.00150 2.05370 R25 2.62363 0.00141 0.00000 0.00964 0.00948 2.63311 R26 2.05312 0.00006 0.00000 0.00054 0.00054 2.05366 R27 2.05357 -0.00002 0.00000 -0.00017 -0.00017 2.05340 A1 1.84218 0.00379 0.00000 0.01809 0.01817 1.86036 A2 2.20538 -0.00080 0.00000 -0.00029 -0.00096 2.20442 A3 0.80327 -0.00290 0.00000 0.00364 0.00392 0.80719 A4 2.05426 -0.00292 0.00000 0.00974 0.00933 2.06359 A5 1.93517 0.00292 0.00000 0.00091 0.00081 1.93599 A6 2.25402 0.00055 0.00000 -0.02340 -0.02397 2.23005 A7 1.88548 -0.00198 0.00000 -0.00804 -0.00830 1.87719 A8 2.14189 0.00292 0.00000 0.03541 0.03569 2.17758 A9 0.80023 -0.00240 0.00000 0.00476 0.00539 0.80562 A10 2.06176 -0.00101 0.00000 0.00683 0.00541 2.06717 A11 1.89607 0.00032 0.00000 0.00598 0.00569 1.90175 A12 2.29459 0.00113 0.00000 -0.02890 -0.02926 2.26533 A13 1.87730 -0.00102 0.00000 0.00181 0.00186 1.87916 A14 2.27860 -0.00009 0.00000 0.00289 0.00286 2.28147 A15 2.12719 0.00113 0.00000 -0.00464 -0.00467 2.12251 A16 1.90065 0.00298 0.00000 0.00230 0.00202 1.90266 A17 1.89409 -0.00355 0.00000 -0.00746 -0.00750 1.88660 A18 2.27388 0.00194 0.00000 0.00570 0.00571 2.27959 A19 2.11520 0.00161 0.00000 0.00179 0.00180 2.11700 A20 1.61789 0.00077 0.00000 0.04047 0.03991 1.65780 A21 1.58717 0.00099 0.00000 0.04923 0.04882 1.63599 A22 1.54223 -0.00132 0.00000 -0.02752 -0.02737 1.51486 A23 1.51005 -0.00321 0.00000 -0.02675 -0.02593 1.48412 A24 2.14216 0.00379 0.00000 0.00617 0.00589 2.14806 A25 2.03525 -0.00147 0.00000 0.01768 0.01655 2.05180 A26 2.02463 0.00102 0.00000 0.01262 0.01260 2.03723 A27 2.08317 0.00048 0.00000 -0.00168 -0.00218 2.08100 A28 1.95068 0.00049 0.00000 0.00730 0.00670 1.95738 A29 1.86420 -0.00101 0.00000 -0.00361 -0.00329 1.86091 A30 1.92735 0.00174 0.00000 0.01300 0.01289 1.94024 A31 1.90068 -0.00002 0.00000 0.00053 0.00041 1.90109 A32 1.97928 -0.00101 0.00000 -0.01788 -0.01707 1.96221 A33 1.83415 -0.00030 0.00000 0.00071 0.00038 1.83453 A34 1.93325 0.00199 0.00000 0.02060 0.02011 1.95337 A35 1.90201 -0.00054 0.00000 -0.00305 -0.00328 1.89873 A36 1.97183 -0.00103 0.00000 -0.01527 -0.01449 1.95735 A37 1.86478 -0.00093 0.00000 -0.00549 -0.00533 1.85944 A38 1.95835 -0.00014 0.00000 -0.00098 -0.00104 1.95731 A39 1.82662 0.00052 0.00000 0.00331 0.00312 1.82974 A40 1.57102 -0.00172 0.00000 -0.04056 -0.04041 1.53062 A41 1.47303 -0.00294 0.00000 -0.00939 -0.00884 1.46418 A42 2.14467 0.00360 0.00000 0.00534 0.00491 2.14958 A43 2.04177 -0.00189 0.00000 0.01289 0.01183 2.05360 A44 2.03891 0.00104 0.00000 0.00382 0.00378 2.04270 A45 2.06637 0.00095 0.00000 0.00923 0.00896 2.07533 A46 2.04111 0.00166 0.00000 0.01252 0.01210 2.05322 A47 2.09997 -0.00046 0.00000 -0.00164 -0.00145 2.09852 A48 2.09734 -0.00081 0.00000 -0.00729 -0.00709 2.09025 A49 2.03649 0.00074 0.00000 0.01743 0.01714 2.05363 A50 2.10208 0.00014 0.00000 -0.00320 -0.00315 2.09893 A51 2.10031 -0.00057 0.00000 -0.00978 -0.00961 2.09070 A52 1.64190 -0.00362 0.00000 0.02196 0.02209 1.66400 A53 1.65325 -0.00266 0.00000 0.02453 0.02477 1.67802 D1 0.00131 0.00031 0.00000 0.00013 0.00015 0.00146 D2 -2.49426 0.00105 0.00000 -0.04965 -0.04996 -2.54422 D3 1.72509 0.00217 0.00000 0.01688 0.01670 1.74179 D4 2.50609 -0.00035 0.00000 0.04760 0.04785 2.55394 D5 0.01052 0.00040 0.00000 -0.00218 -0.00225 0.00827 D6 -2.05332 0.00152 0.00000 0.06435 0.06441 -1.98891 D7 -1.81757 -0.00013 0.00000 0.01544 0.01549 -1.80208 D8 1.97005 0.00062 0.00000 -0.03434 -0.03462 1.93543 D9 -0.09379 0.00174 0.00000 0.03219 0.03204 -0.06175 D10 -0.12719 0.00047 0.00000 0.01674 0.01672 -0.11047 D11 3.01913 0.00088 0.00000 0.01046 0.01055 3.02968 D12 -2.69733 0.00043 0.00000 -0.02110 -0.02160 -2.71893 D13 0.44899 0.00085 0.00000 -0.02738 -0.02777 0.42123 D14 0.71577 -0.00155 0.00000 0.02543 0.02559 0.74136 D15 -2.42109 -0.00113 0.00000 0.01915 0.01942 -2.40167 D16 1.54697 -0.00224 0.00000 -0.06169 -0.06207 1.48491 D17 -2.29830 -0.00080 0.00000 -0.00730 -0.00741 -2.30571 D18 -2.17521 0.00044 0.00000 0.05079 0.05105 -2.12415 D19 2.06965 0.00161 0.00000 0.02909 0.02929 2.09894 D20 -0.07730 0.00204 0.00000 0.04849 0.04873 -0.02857 D21 2.50651 -0.00118 0.00000 0.02444 0.02453 2.53104 D22 0.46818 -0.00001 0.00000 0.00274 0.00277 0.47095 D23 -1.67877 0.00042 0.00000 0.02214 0.02221 -1.65656 D24 -0.32392 -0.00283 0.00000 0.07043 0.07011 -0.25381 D25 -2.36224 -0.00167 0.00000 0.04873 0.04834 -2.31390 D26 1.77399 -0.00123 0.00000 0.06813 0.06779 1.84178 D27 0.12494 -0.00095 0.00000 -0.01686 -0.01688 0.10806 D28 -3.00141 -0.00207 0.00000 -0.02170 -0.02159 -3.02300 D29 2.65476 0.00005 0.00000 0.04285 0.04294 2.69769 D30 -0.47160 -0.00106 0.00000 0.03802 0.03823 -0.43337 D31 -0.72067 0.00188 0.00000 -0.02144 -0.02193 -0.74260 D32 2.43617 0.00076 0.00000 -0.02627 -0.02664 2.40953 D33 -1.45224 0.00113 0.00000 0.03029 0.03209 -1.42015 D34 2.39579 0.00206 0.00000 -0.02071 -0.02008 2.37571 D35 1.99393 0.00359 0.00000 0.01212 0.01208 2.00602 D36 -2.24506 0.00202 0.00000 0.03003 0.02979 -2.21527 D37 -0.14424 0.00211 0.00000 0.03620 0.03589 -0.10835 D38 -2.59025 -0.00001 0.00000 -0.00378 -0.00368 -2.59393 D39 -0.54606 -0.00158 0.00000 0.01413 0.01402 -0.53204 D40 1.55476 -0.00149 0.00000 0.02030 0.02013 1.57489 D41 0.27514 0.00173 0.00000 -0.07202 -0.07096 0.20418 D42 2.31933 0.00016 0.00000 -0.05411 -0.05326 2.26607 D43 -1.86303 0.00025 0.00000 -0.04794 -0.04715 -1.91019 D44 -0.20691 0.00070 0.00000 0.02724 0.02731 -0.17960 D45 2.92105 0.00169 0.00000 0.03163 0.03158 2.95262 D46 0.21020 -0.00089 0.00000 -0.02884 -0.02874 0.18147 D47 -2.93561 -0.00125 0.00000 -0.02322 -0.02324 -2.95885 D48 0.17280 0.00121 0.00000 0.04069 0.04132 0.21412 D49 -0.23023 -0.00323 0.00000 -0.03848 -0.03892 -0.26915 D50 -0.74403 0.00249 0.00000 -0.01326 -0.01368 -0.75770 D51 -2.82119 0.00286 0.00000 -0.01580 -0.01592 -2.83711 D52 1.47671 0.00290 0.00000 -0.02111 -0.02096 1.45574 D53 0.74443 -0.00168 0.00000 -0.05837 -0.05871 0.68572 D54 -1.33273 -0.00130 0.00000 -0.06091 -0.06095 -1.39368 D55 2.96517 -0.00126 0.00000 -0.06622 -0.06600 2.89917 D56 -2.94340 -0.00145 0.00000 -0.00840 -0.00845 -2.95185 D57 1.26262 -0.00108 0.00000 -0.01094 -0.01069 1.25193 D58 -0.72267 -0.00104 0.00000 -0.01626 -0.01574 -0.73841 D59 0.73168 -0.00164 0.00000 0.01438 0.01455 0.74623 D60 -2.09565 -0.00261 0.00000 0.00075 0.00064 -2.09501 D61 -0.77660 0.00133 0.00000 0.06042 0.06090 -0.71570 D62 2.67925 0.00036 0.00000 0.04680 0.04699 2.72624 D63 2.93031 0.00095 0.00000 0.00378 0.00434 2.93465 D64 0.10298 -0.00002 0.00000 -0.00985 -0.00957 0.09341 D65 -0.00816 0.00056 0.00000 0.00039 0.00024 -0.00792 D66 -2.05483 0.00086 0.00000 -0.00308 -0.00302 -2.05785 D67 2.20590 0.00117 0.00000 0.00376 0.00360 2.20950 D68 2.04726 -0.00040 0.00000 0.00065 0.00046 2.04772 D69 0.00059 -0.00010 0.00000 -0.00282 -0.00280 -0.00221 D70 -2.02186 0.00021 0.00000 0.00402 0.00381 -2.01805 D71 -2.20058 -0.00140 0.00000 -0.00884 -0.00891 -2.20949 D72 2.03594 -0.00109 0.00000 -0.01231 -0.01217 2.02377 D73 0.01348 -0.00079 0.00000 -0.00547 -0.00555 0.00793 D74 -0.60148 0.00115 0.00000 -0.01118 -0.01078 -0.61227 D75 1.60334 0.00244 0.00000 -0.00480 -0.00481 1.59853 D76 -2.60580 0.00167 0.00000 -0.01346 -0.01325 -2.61905 D77 0.72686 -0.00281 0.00000 0.02478 0.02520 0.75206 D78 -0.73430 0.00127 0.00000 0.05683 0.05735 -0.67695 D79 2.95176 0.00078 0.00000 0.00675 0.00725 2.95900 D80 2.79624 -0.00292 0.00000 0.02919 0.02915 2.82539 D81 1.33509 0.00116 0.00000 0.06124 0.06130 1.39639 D82 -1.26204 0.00067 0.00000 0.01116 0.01120 -1.25084 D83 -1.49463 -0.00290 0.00000 0.02944 0.02925 -1.46538 D84 -2.95578 0.00117 0.00000 0.06149 0.06140 -2.89439 D85 0.73027 0.00068 0.00000 0.01141 0.01130 0.74157 D86 -1.55930 -0.00213 0.00000 -0.01229 -0.01240 -1.57169 D87 0.64140 -0.00039 0.00000 0.00244 0.00221 0.64361 D88 2.65699 -0.00126 0.00000 -0.00262 -0.00281 2.65418 D89 -0.73689 0.00161 0.00000 -0.00813 -0.00847 -0.74536 D90 2.08839 0.00283 0.00000 0.00293 0.00280 2.09119 D91 0.78420 -0.00161 0.00000 -0.06035 -0.06065 0.72356 D92 -2.67371 -0.00039 0.00000 -0.04929 -0.04937 -2.72309 D93 -2.91063 -0.00110 0.00000 -0.01116 -0.01122 -2.92185 D94 -0.08536 0.00012 0.00000 -0.00009 0.00006 -0.08530 D95 -0.00381 0.00027 0.00000 -0.00346 -0.00341 -0.00722 D96 2.82385 0.00137 0.00000 0.01140 0.01164 2.83549 D97 -2.82959 -0.00102 0.00000 -0.01558 -0.01568 -2.84526 D98 -0.00192 0.00009 0.00000 -0.00072 -0.00064 -0.00255 Item Value Threshold Converged? Maximum Force 0.006683 0.000450 NO RMS Force 0.001877 0.000300 NO Maximum Displacement 0.106680 0.001800 NO RMS Displacement 0.024658 0.001200 NO Predicted change in Energy=-1.980182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220365 -0.744441 -0.902731 2 6 0 0.183194 0.662611 -0.943035 3 6 0 -0.330789 1.057403 -2.272551 4 8 0 -0.720904 -0.106228 -2.938762 5 6 0 -0.271759 -1.218040 -2.215998 6 1 0 0.947516 -1.351561 -0.379102 7 1 0 0.895230 1.313258 -0.451565 8 8 0 -0.428207 2.140139 -2.785839 9 8 0 -0.321852 -2.326206 -2.679713 10 6 0 -1.600678 1.285867 0.237409 11 6 0 -1.266707 0.700377 1.593876 12 6 0 -1.262394 -0.857662 1.576320 13 6 0 -1.604928 -1.409265 0.206031 14 6 0 -2.597331 -0.748496 -0.532361 15 6 0 -2.592391 0.644821 -0.519880 16 1 0 -1.447856 2.354957 0.115475 17 1 0 -2.045702 1.046522 2.285776 18 1 0 -0.334227 1.115456 1.984068 19 1 0 -2.038783 -1.221301 2.262722 20 1 0 -0.328597 -1.271555 1.965457 21 1 0 -1.456734 -2.474694 0.051190 22 1 0 -3.151124 -1.279129 -1.302272 23 1 0 -3.140193 1.193432 -1.281238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408121 0.000000 3 C 2.329553 1.479071 0.000000 4 O 2.332107 2.321946 1.396447 0.000000 5 C 1.480254 2.316088 2.276910 1.400087 0.000000 6 H 1.082372 2.226904 3.319988 3.299445 2.208765 7 H 2.212040 1.082534 2.210108 3.288310 3.298872 8 O 3.505359 2.439841 1.202195 2.270512 3.409774 9 O 2.440009 3.493444 3.408030 2.270385 1.202320 10 C 2.956057 2.228025 2.822182 3.577708 3.748971 11 C 3.245294 2.922252 3.994079 4.636089 4.380113 12 C 2.890863 3.278430 4.398768 4.609103 3.936103 13 C 2.236747 2.968232 3.721726 3.516977 2.771305 14 C 2.841937 3.145027 3.380347 3.118374 2.909191 15 C 3.160415 2.807712 2.890834 3.149211 3.425259 16 H 3.664147 2.577751 2.938392 3.989268 4.425525 17 H 4.302230 3.942154 4.870255 5.511780 5.342385 18 H 3.478563 3.006780 4.257016 5.086874 4.805170 19 H 3.918066 4.331649 5.355225 5.480478 4.814699 20 H 2.967442 3.530192 4.835779 5.056012 4.182184 21 H 2.591603 3.677028 4.375298 3.884700 2.850174 22 H 3.436927 3.875188 3.788814 3.155910 3.021485 23 H 3.897688 3.382462 2.982273 3.207719 3.862238 6 7 8 9 10 6 H 0.000000 7 H 2.666317 0.000000 8 O 4.458359 2.807856 0.000000 9 O 2.802506 4.437526 4.468872 0.000000 10 C 3.718791 2.589400 3.353281 4.815815 0.000000 11 C 3.606366 3.038655 4.685926 5.321327 1.514707 12 C 2.991875 3.671587 5.358274 4.599463 2.549869 13 C 2.619290 3.754378 4.788969 3.288553 2.695318 14 C 3.599044 4.056519 4.257637 3.504012 2.392592 15 C 4.066485 3.551757 3.471921 4.318244 1.402826 16 H 4.440798 2.626161 3.082767 5.567248 1.086819 17 H 4.670303 4.026569 5.434479 6.245241 2.109772 18 H 3.648782 2.735506 4.879632 5.796210 2.164198 19 H 3.989259 4.732840 6.275445 5.347555 3.252649 20 H 2.670548 3.744464 5.850162 4.763396 3.338375 21 H 2.688308 4.486990 5.513918 2.961054 3.767920 22 H 4.201945 4.880283 4.615912 3.316398 3.369526 23 H 4.899000 4.121572 3.242676 4.720872 2.164472 11 12 13 14 15 11 C 0.000000 12 C 1.558143 0.000000 13 C 2.547763 1.516340 0.000000 14 C 2.896667 2.498101 1.402392 0.000000 15 C 2.495694 2.901792 2.391924 1.393382 0.000000 16 H 2.226235 3.534032 3.768586 3.372300 2.153648 17 H 1.097895 2.177800 3.248155 3.386485 2.886509 18 H 1.092730 2.218321 3.339208 3.863725 3.404490 19 H 2.176305 1.098254 2.110342 2.889293 3.395846 20 H 2.215094 1.093030 2.177973 3.414651 3.869646 21 H 3.535119 2.231274 1.086773 2.149711 3.368563 22 H 3.982103 3.468606 2.163940 1.086748 2.150792 23 H 3.466890 3.987323 3.367943 2.150953 1.086612 16 17 18 19 20 16 H 0.000000 17 H 2.603772 0.000000 18 H 2.503631 1.739231 0.000000 19 H 4.213014 2.267950 2.905786 0.000000 20 H 4.222176 2.902505 2.387091 1.736556 0.000000 21 H 4.830088 4.211795 4.229092 2.607806 2.526787 22 H 4.256491 4.416412 4.946612 3.734947 4.317959 23 H 2.482730 3.734043 4.306012 4.427605 4.951995 21 22 23 21 H 0.000000 22 H 2.476327 0.000000 23 H 4.250241 2.472675 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.379510 0.705988 -1.101645 2 6 0 0.402760 -0.701929 -1.095888 3 6 0 1.499720 -1.126326 -0.199107 4 8 0 2.010436 0.018172 0.416813 5 6 0 1.469958 1.150383 -0.204656 6 1 0 0.114916 1.339131 -1.938693 7 1 0 0.161025 -1.326777 -1.946188 8 8 0 1.953159 -2.217266 0.023415 9 8 0 1.896350 2.251245 0.023087 10 6 0 -1.283925 -1.360654 0.202291 11 6 0 -2.463107 -0.750328 -0.526660 12 6 0 -2.441565 0.806919 -0.478394 13 6 0 -1.249418 1.332772 0.297203 14 6 0 -0.865400 0.636133 1.452162 15 6 0 -0.878822 -0.756270 1.401679 16 1 0 -1.122235 -2.426439 0.063962 17 1 0 -3.367135 -1.109869 -0.017899 18 1 0 -2.538342 -1.134776 -1.546758 19 1 0 -3.337947 1.156848 0.050955 20 1 0 -2.513507 1.251091 -1.474511 21 1 0 -1.053160 2.400025 0.237795 22 1 0 -0.309684 1.142166 2.237102 23 1 0 -0.331759 -1.328725 2.145817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2401653 0.8578841 0.6526121 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.3441194105 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.18D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003344 0.000763 0.003706 Ang= 0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679955406 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009204695 -0.000055053 -0.003380877 2 6 -0.003415841 0.000358729 0.007658514 3 6 0.002300573 0.001156912 -0.002840214 4 8 0.000454825 0.000007118 0.001542736 5 6 0.002438777 -0.003700488 -0.002328564 6 1 -0.002119063 0.000177994 0.004051010 7 1 -0.002133066 0.001307472 0.003278672 8 8 -0.000949076 0.000813471 0.001160729 9 8 -0.000569916 -0.000636557 0.000512217 10 6 0.004389898 0.002933615 -0.002375915 11 6 0.001450473 0.000380476 -0.001129794 12 6 -0.000762177 -0.000108507 0.000264549 13 6 0.005764108 -0.002635007 0.000426887 14 6 0.001738338 0.000758106 -0.003061237 15 6 0.000794260 -0.000445752 -0.002665143 16 1 -0.002265706 0.000640214 0.000765502 17 1 -0.000157658 0.000380840 -0.000459016 18 1 0.003093087 -0.001126469 -0.001300256 19 1 -0.000233717 -0.000066855 -0.000326310 20 1 0.002898263 0.000433720 -0.002805334 21 1 -0.001538021 -0.000636675 0.001186737 22 1 -0.000874911 -0.000240665 0.000909617 23 1 -0.001098753 0.000303358 0.000915489 ------------------------------------------------------------------- Cartesian Forces: Max 0.009204695 RMS 0.002387740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004619856 RMS 0.001063016 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01267 0.00650 0.00750 0.01037 0.01176 Eigenvalues --- 0.01347 0.01680 0.01729 0.01993 0.02178 Eigenvalues --- 0.02252 0.02330 0.02529 0.02768 0.02873 Eigenvalues --- 0.03495 0.03755 0.03948 0.04114 0.04352 Eigenvalues --- 0.04625 0.05173 0.05382 0.05900 0.06122 Eigenvalues --- 0.06244 0.06556 0.07118 0.08223 0.08937 Eigenvalues --- 0.10304 0.12227 0.13601 0.14597 0.15327 Eigenvalues --- 0.15499 0.18943 0.22347 0.24341 0.25001 Eigenvalues --- 0.25318 0.25755 0.28116 0.31804 0.32351 Eigenvalues --- 0.32732 0.32802 0.33911 0.33912 0.34392 Eigenvalues --- 0.35080 0.35084 0.35107 0.35118 0.35278 Eigenvalues --- 0.35470 0.39165 0.41498 0.43663 0.44206 Eigenvalues --- 0.47058 1.03754 1.038171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R4 D24 D26 D91 1 0.41987 0.39229 0.20451 0.16840 -0.14245 D25 D54 D81 D55 D61 1 0.14088 -0.14076 0.13678 -0.13150 0.13034 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02824 -0.05382 -0.00399 -0.01267 2 R2 0.01630 -0.00768 -0.00279 0.00650 3 R3 -0.00072 -0.00731 -0.00214 0.00750 4 R4 -0.09015 0.39229 -0.00282 0.01037 5 R5 -0.01060 -0.01004 0.00011 0.01176 6 R6 0.00094 -0.00516 -0.00048 0.01347 7 R7 -0.11800 0.41987 -0.00084 0.01680 8 R8 -0.01907 0.00388 -0.00353 0.01729 9 R9 0.00123 0.00185 -0.00077 0.01993 10 R10 0.00404 -0.00238 -0.00035 0.02178 11 R11 0.00126 0.00300 0.00201 0.02252 12 R12 0.32550 -0.00861 -0.00112 0.02330 13 R13 0.39511 -0.07028 -0.00035 0.02529 14 R14 0.00375 -0.01358 -0.00295 0.02768 15 R15 0.02713 -0.05001 -0.00338 0.02873 16 R16 -0.00012 0.00024 0.00089 0.03495 17 R17 -0.00580 0.00457 -0.00102 0.03755 18 R18 -0.00094 0.00089 -0.00044 0.03948 19 R19 -0.00790 -0.00020 0.00056 0.04114 20 R20 0.03630 -0.01071 0.00014 0.04352 21 R21 -0.00084 0.00072 -0.00020 0.04625 22 R22 -0.00997 0.00354 0.00094 0.05173 23 R23 0.03596 -0.04744 -0.00173 0.05382 24 R24 -0.00014 0.00217 0.00083 0.05900 25 R25 -0.04332 0.03442 -0.00114 0.06122 26 R26 -0.00038 -0.00137 -0.00470 0.06244 27 R27 -0.00042 -0.00009 -0.00303 0.06556 28 A1 -0.06139 0.00984 -0.00208 0.07118 29 A2 0.01374 0.01475 -0.00071 0.08223 30 A3 -0.01133 0.07766 0.00068 0.08937 31 A4 -0.01652 0.03726 0.00151 0.10304 32 A5 0.00423 -0.03920 -0.00362 0.12227 33 A6 0.05114 -0.05728 0.00221 0.13601 34 A7 0.03250 0.01622 -0.00114 0.14597 35 A8 -0.09464 0.01858 0.00047 0.15327 36 A9 0.01305 0.05160 -0.00104 0.15499 37 A10 -0.01252 0.03367 -0.00034 0.18943 38 A11 -0.01415 0.00305 -0.00157 0.22347 39 A12 0.06548 -0.08774 0.00303 0.24341 40 A13 -0.00221 -0.01033 0.00018 0.25001 41 A14 0.00426 0.00227 0.00294 0.25318 42 A15 -0.00245 0.00777 0.00244 0.25755 43 A16 -0.02325 0.00613 0.00118 0.28116 44 A17 0.03717 -0.00629 0.00357 0.31804 45 A18 -0.01549 -0.00126 0.00074 0.32351 46 A19 -0.02168 0.00753 0.00063 0.32732 47 A20 -0.09448 0.06346 0.00101 0.32802 48 A21 -0.09325 0.05766 -0.00006 0.33911 49 A22 0.04177 -0.02878 -0.00004 0.33912 50 A23 0.10608 -0.02201 -0.00124 0.34392 51 A24 -0.03636 -0.03727 0.00010 0.35080 52 A25 -0.04565 0.05697 -0.00004 0.35084 53 A26 -0.01181 -0.00303 0.00023 0.35107 54 A27 -0.00462 -0.00044 0.00042 0.35118 55 A28 -0.01873 0.01424 -0.00064 0.35278 56 A29 0.01264 -0.00389 0.00021 0.35470 57 A30 -0.01509 -0.01330 0.00332 0.39165 58 A31 -0.00818 0.00405 0.00026 0.41498 59 A32 0.03267 -0.00146 0.00081 0.43663 60 A33 -0.00314 -0.00037 -0.00031 0.44206 61 A34 -0.04465 0.01887 0.00070 0.47058 62 A35 0.00175 0.00139 0.00004 1.03754 63 A36 0.01932 0.00403 0.00063 1.03817 64 A37 0.01128 -0.00622 0.000001000.00000 65 A38 0.02920 -0.01802 0.000001000.00000 66 A39 -0.01590 -0.00151 0.000001000.00000 67 A40 0.07304 -0.04669 0.000001000.00000 68 A41 0.06913 -0.00198 0.000001000.00000 69 A42 -0.03723 -0.03607 0.000001000.00000 70 A43 -0.04895 0.05635 0.000001000.00000 71 A44 -0.00089 -0.01374 0.000001000.00000 72 A45 -0.00917 0.00916 0.000001000.00000 73 A46 -0.02709 0.01786 0.000001000.00000 74 A47 0.00185 -0.00833 0.000001000.00000 75 A48 0.00827 -0.00110 0.000001000.00000 76 A49 -0.03470 0.02226 0.000001000.00000 77 A50 0.00821 -0.01413 0.000001000.00000 78 A51 0.01290 -0.00264 0.000001000.00000 79 A52 -0.04543 0.12085 0.000001000.00000 80 A53 -0.03527 0.08751 0.000001000.00000 81 D1 0.00642 0.00539 0.000001000.00000 82 D2 0.12632 -0.11909 0.000001000.00000 83 D3 -0.04119 0.00279 0.000001000.00000 84 D4 -0.11358 0.12340 0.000001000.00000 85 D5 0.00632 -0.00108 0.000001000.00000 86 D6 -0.16119 0.12081 0.000001000.00000 87 D7 -0.05461 0.06258 0.000001000.00000 88 D8 0.06529 -0.06190 0.000001000.00000 89 D9 -0.10222 0.05998 0.000001000.00000 90 D10 -0.05615 0.04047 0.000001000.00000 91 D11 -0.06487 0.02432 0.000001000.00000 92 D12 0.03863 -0.05833 0.000001000.00000 93 D13 0.02991 -0.07448 0.000001000.00000 94 D14 -0.08322 0.12378 0.000001000.00000 95 D15 -0.09194 0.10763 0.000001000.00000 96 D16 0.13069 -0.07296 0.000001000.00000 97 D17 -0.01269 0.04806 0.000001000.00000 98 D18 -0.11289 0.09902 0.000001000.00000 99 D19 -0.04981 0.03539 0.000001000.00000 100 D20 -0.10874 0.06291 0.000001000.00000 101 D21 -0.01787 0.02280 0.000001000.00000 102 D22 0.04521 -0.04083 0.000001000.00000 103 D23 -0.01371 -0.01330 0.000001000.00000 104 D24 -0.13744 0.20451 0.000001000.00000 105 D25 -0.07435 0.14088 0.000001000.00000 106 D26 -0.13328 0.16840 0.000001000.00000 107 D27 0.04493 -0.04987 0.000001000.00000 108 D28 0.08929 -0.01719 0.000001000.00000 109 D29 -0.10023 0.05987 0.000001000.00000 110 D30 -0.05587 0.09256 0.000001000.00000 111 D31 0.02690 -0.10805 0.000001000.00000 112 D32 0.07126 -0.07537 0.000001000.00000 113 D33 -0.07548 0.01723 0.000001000.00000 114 D34 0.04703 -0.11350 0.000001000.00000 115 D35 -0.08178 0.00550 0.000001000.00000 116 D36 -0.14881 0.06934 0.000001000.00000 117 D37 -0.12170 0.06966 0.000001000.00000 118 D38 -0.01984 0.03774 0.000001000.00000 119 D39 -0.08687 0.10158 0.000001000.00000 120 D40 -0.05977 0.10190 0.000001000.00000 121 D41 0.10590 -0.12466 0.000001000.00000 122 D42 0.03887 -0.06082 0.000001000.00000 123 D43 0.06597 -0.06050 0.000001000.00000 124 D44 -0.07729 0.07672 0.000001000.00000 125 D45 -0.11672 0.04761 0.000001000.00000 126 D46 0.08667 -0.07341 0.000001000.00000 127 D47 0.09442 -0.05906 0.000001000.00000 128 D48 -0.09123 0.06240 0.000001000.00000 129 D49 0.07758 0.01314 0.000001000.00000 130 D50 0.01435 -0.08283 0.000001000.00000 131 D51 0.02699 -0.09341 0.000001000.00000 132 D52 0.03120 -0.08416 0.000001000.00000 133 D53 0.16262 -0.13017 0.000001000.00000 134 D54 0.17527 -0.14076 0.000001000.00000 135 D55 0.17948 -0.13150 0.000001000.00000 136 D56 0.03567 -0.02212 0.000001000.00000 137 D57 0.04831 -0.03270 0.000001000.00000 138 D58 0.05252 -0.02345 0.000001000.00000 139 D59 -0.04835 0.07762 0.000001000.00000 140 D60 -0.00068 0.05782 0.000001000.00000 141 D61 -0.15915 0.13034 0.000001000.00000 142 D62 -0.11148 0.11054 0.000001000.00000 143 D63 -0.02642 0.01968 0.000001000.00000 144 D64 0.02125 -0.00013 0.000001000.00000 145 D65 -0.00862 0.00310 0.000001000.00000 146 D66 0.00286 -0.00131 0.000001000.00000 147 D67 0.01017 -0.00262 0.000001000.00000 148 D68 -0.00951 0.00946 0.000001000.00000 149 D69 0.00196 0.00505 0.000001000.00000 150 D70 0.00927 0.00374 0.000001000.00000 151 D71 0.00057 0.01069 0.000001000.00000 152 D72 0.01204 0.00628 0.000001000.00000 153 D73 0.01935 0.00497 0.000001000.00000 154 D74 0.00859 -0.07007 0.000001000.00000 155 D75 -0.00281 -0.06281 0.000001000.00000 156 D76 0.00270 -0.05893 0.000001000.00000 157 D77 -0.02600 0.09465 0.000001000.00000 158 D78 -0.14920 0.12839 0.000001000.00000 159 D79 -0.02565 0.01974 0.000001000.00000 160 D80 -0.04185 0.10304 0.000001000.00000 161 D81 -0.16505 0.13678 0.000001000.00000 162 D82 -0.04151 0.02813 0.000001000.00000 163 D83 -0.03945 0.08848 0.000001000.00000 164 D84 -0.16265 0.12222 0.000001000.00000 165 D85 -0.03910 0.01357 0.000001000.00000 166 D86 0.02040 0.02315 0.000001000.00000 167 D87 -0.00046 0.03727 0.000001000.00000 168 D88 0.01791 0.02032 0.000001000.00000 169 D89 0.04351 -0.07906 0.000001000.00000 170 D90 -0.01623 -0.04877 0.000001000.00000 171 D91 0.17188 -0.14245 0.000001000.00000 172 D92 0.11214 -0.11216 0.000001000.00000 173 D93 0.04807 -0.03799 0.000001000.00000 174 D94 -0.01167 -0.00770 0.000001000.00000 175 D95 -0.01124 0.00751 0.000001000.00000 176 D96 -0.05947 0.02513 0.000001000.00000 177 D97 0.04933 -0.02130 0.000001000.00000 178 D98 0.00110 -0.00367 0.000001000.00000 RFO step: Lambda0=1.151713262D-03 Lambda=-4.19866047D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.02170081 RMS(Int)= 0.00079324 Iteration 2 RMS(Cart)= 0.00082982 RMS(Int)= 0.00022985 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00022985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66096 0.00149 0.00000 -0.01435 -0.01457 2.64639 R2 2.79727 0.00063 0.00000 -0.00219 -0.00217 2.79510 R3 2.04539 0.00044 0.00000 0.00043 0.00037 2.04576 R4 5.58614 -0.00277 0.00000 0.03265 0.03286 5.61900 R5 2.79504 0.00049 0.00000 0.00301 0.00304 2.79808 R6 2.04569 0.00089 0.00000 -0.00088 -0.00094 2.04475 R7 5.60915 -0.00327 0.00000 0.01835 0.01825 5.62740 R8 2.63890 0.00158 0.00000 0.00379 0.00372 2.64262 R9 2.27182 0.00031 0.00000 -0.00017 -0.00017 2.27164 R10 2.64578 0.00112 0.00000 0.00066 0.00060 2.64638 R11 2.27206 0.00041 0.00000 -0.00029 -0.00029 2.27177 R12 5.04660 -0.00431 0.00000 -0.18322 -0.18309 4.86351 R13 5.16936 -0.00462 0.00000 -0.20895 -0.20907 4.96029 R14 2.86238 0.00207 0.00000 -0.00282 -0.00285 2.85953 R15 2.65096 0.00170 0.00000 -0.01107 -0.01113 2.63983 R16 2.05379 0.00022 0.00000 0.00021 0.00021 2.05400 R17 2.94446 0.00166 0.00000 0.00167 0.00217 2.94664 R18 2.07472 -0.00006 0.00000 0.00068 0.00068 2.07540 R19 2.06496 0.00072 0.00000 0.00275 0.00265 2.06761 R20 2.86547 0.00059 0.00000 -0.00408 -0.00408 2.86139 R21 2.07540 -0.00002 0.00000 0.00064 0.00064 2.07604 R22 2.06553 0.00032 0.00000 0.00166 0.00169 2.06722 R23 2.65014 0.00195 0.00000 -0.01084 -0.01095 2.63919 R24 2.05370 0.00025 0.00000 0.00001 0.00001 2.05371 R25 2.63311 0.00178 0.00000 0.01028 0.01010 2.64321 R26 2.05366 -0.00008 0.00000 -0.00003 -0.00003 2.05363 R27 2.05340 0.00006 0.00000 0.00019 0.00019 2.05359 A1 1.86036 0.00179 0.00000 0.01019 0.01026 1.87062 A2 2.20442 -0.00036 0.00000 0.00051 0.00000 2.20442 A3 0.80719 -0.00152 0.00000 -0.00112 -0.00096 0.80623 A4 2.06359 -0.00138 0.00000 0.00769 0.00759 2.07118 A5 1.93599 0.00162 0.00000 0.00731 0.00726 1.94324 A6 2.23005 0.00011 0.00000 -0.02382 -0.02405 2.20600 A7 1.87719 -0.00046 0.00000 -0.00241 -0.00247 1.87472 A8 2.17758 0.00123 0.00000 0.02310 0.02306 2.20063 A9 0.80562 -0.00132 0.00000 0.00203 0.00243 0.80805 A10 2.06717 -0.00075 0.00000 0.00317 0.00243 2.06960 A11 1.90175 0.00080 0.00000 0.01106 0.01089 1.91264 A12 2.26533 0.00023 0.00000 -0.02840 -0.02846 2.23687 A13 1.87916 -0.00100 0.00000 -0.00312 -0.00311 1.87605 A14 2.28147 -0.00054 0.00000 0.00050 0.00039 2.28186 A15 2.12251 0.00155 0.00000 0.00281 0.00271 2.12522 A16 1.90266 0.00207 0.00000 0.00205 0.00200 1.90467 A17 1.88660 -0.00234 0.00000 -0.00809 -0.00812 1.87847 A18 2.27959 0.00066 0.00000 0.00206 0.00195 2.28154 A19 2.11700 0.00168 0.00000 0.00606 0.00595 2.12295 A20 1.65780 0.00096 0.00000 0.04135 0.04111 1.69891 A21 1.63599 0.00084 0.00000 0.04668 0.04648 1.68247 A22 1.51486 -0.00081 0.00000 -0.02516 -0.02508 1.48977 A23 1.48412 -0.00148 0.00000 -0.01383 -0.01335 1.47077 A24 2.14806 0.00211 0.00000 0.00861 0.00846 2.15652 A25 2.05180 -0.00063 0.00000 0.01209 0.01155 2.06335 A26 2.03723 0.00037 0.00000 0.00549 0.00554 2.04276 A27 2.08100 0.00021 0.00000 -0.00085 -0.00107 2.07993 A28 1.95738 0.00049 0.00000 0.00599 0.00567 1.96306 A29 1.86091 -0.00049 0.00000 -0.00131 -0.00112 1.85979 A30 1.94024 0.00068 0.00000 0.00688 0.00667 1.94692 A31 1.90109 -0.00009 0.00000 -0.00117 -0.00125 1.89984 A32 1.96221 -0.00054 0.00000 -0.01119 -0.01061 1.95160 A33 1.83453 -0.00011 0.00000 0.00074 0.00055 1.83508 A34 1.95337 0.00062 0.00000 0.01006 0.00976 1.96313 A35 1.89873 -0.00012 0.00000 0.00041 0.00029 1.89901 A36 1.95735 -0.00025 0.00000 -0.00826 -0.00768 1.94967 A37 1.85944 -0.00027 0.00000 -0.00060 -0.00050 1.85895 A38 1.95731 -0.00023 0.00000 -0.00513 -0.00532 1.95199 A39 1.82974 0.00022 0.00000 0.00363 0.00354 1.83328 A40 1.53062 -0.00070 0.00000 -0.03157 -0.03154 1.49908 A41 1.46418 -0.00156 0.00000 -0.00496 -0.00458 1.45960 A42 2.14958 0.00199 0.00000 0.00923 0.00900 2.15858 A43 2.05360 -0.00068 0.00000 0.01062 0.01014 2.06374 A44 2.04270 0.00033 0.00000 0.00091 0.00102 2.04372 A45 2.07533 0.00033 0.00000 0.00348 0.00328 2.07861 A46 2.05322 0.00086 0.00000 0.00788 0.00770 2.06092 A47 2.09852 -0.00032 0.00000 -0.00019 -0.00017 2.09835 A48 2.09025 -0.00029 0.00000 -0.00298 -0.00295 2.08730 A49 2.05363 0.00004 0.00000 0.00982 0.00969 2.06332 A50 2.09893 0.00004 0.00000 -0.00171 -0.00173 2.09720 A51 2.09070 0.00010 0.00000 -0.00339 -0.00337 2.08733 A52 1.66400 -0.00170 0.00000 0.01977 0.01973 1.68373 A53 1.67802 -0.00133 0.00000 0.02356 0.02366 1.70168 D1 0.00146 0.00017 0.00000 0.00449 0.00454 0.00599 D2 -2.54422 0.00050 0.00000 -0.03442 -0.03465 -2.57886 D3 1.74179 0.00151 0.00000 0.02246 0.02232 1.76411 D4 2.55394 -0.00010 0.00000 0.03911 0.03930 2.59324 D5 0.00827 0.00023 0.00000 0.00020 0.00011 0.00838 D6 -1.98891 0.00124 0.00000 0.05708 0.05708 -1.93183 D7 -1.80208 -0.00032 0.00000 0.00374 0.00392 -1.79816 D8 1.93543 0.00001 0.00000 -0.03517 -0.03527 1.90016 D9 -0.06175 0.00102 0.00000 0.02171 0.02170 -0.04005 D10 -0.11047 0.00011 0.00000 -0.00758 -0.00765 -0.11813 D11 3.02968 0.00064 0.00000 0.01683 0.01679 3.04647 D12 -2.71893 0.00007 0.00000 -0.03595 -0.03616 -2.75509 D13 0.42123 0.00059 0.00000 -0.01153 -0.01171 0.40951 D14 0.74136 -0.00098 0.00000 -0.00582 -0.00566 0.73570 D15 -2.40167 -0.00045 0.00000 0.01860 0.01878 -2.38288 D16 1.48491 -0.00136 0.00000 -0.05354 -0.05402 1.43088 D17 -2.30571 -0.00070 0.00000 -0.01506 -0.01538 -2.32109 D18 -2.12415 0.00031 0.00000 0.03993 0.04013 -2.08402 D19 2.09894 0.00067 0.00000 0.02298 0.02311 2.12204 D20 -0.02857 0.00083 0.00000 0.03128 0.03146 0.00289 D21 2.53104 -0.00022 0.00000 0.03266 0.03263 2.56367 D22 0.47095 0.00014 0.00000 0.01571 0.01561 0.48655 D23 -1.65656 0.00030 0.00000 0.02400 0.02396 -1.63260 D24 -0.25381 -0.00110 0.00000 0.05827 0.05805 -0.19575 D25 -2.31390 -0.00073 0.00000 0.04132 0.04103 -2.27287 D26 1.84178 -0.00057 0.00000 0.04962 0.04938 1.89117 D27 0.10806 -0.00036 0.00000 0.00014 0.00015 0.10821 D28 -3.02300 -0.00117 0.00000 -0.02143 -0.02135 -3.04435 D29 2.69769 0.00012 0.00000 0.04429 0.04429 2.74198 D30 -0.43337 -0.00070 0.00000 0.02272 0.02278 -0.41058 D31 -0.74260 0.00104 0.00000 -0.00291 -0.00321 -0.74580 D32 2.40953 0.00022 0.00000 -0.02448 -0.02471 2.38482 D33 -1.42015 0.00099 0.00000 0.03385 0.03512 -1.38503 D34 2.37571 0.00116 0.00000 -0.00825 -0.00757 2.36814 D35 2.00602 0.00162 0.00000 0.00245 0.00228 2.00830 D36 -2.21527 0.00119 0.00000 0.01821 0.01802 -2.19726 D37 -0.10835 0.00103 0.00000 0.02144 0.02122 -0.08713 D38 -2.59393 -0.00009 0.00000 -0.01072 -0.01067 -2.60460 D39 -0.53204 -0.00052 0.00000 0.00504 0.00507 -0.52697 D40 1.57489 -0.00068 0.00000 0.00827 0.00827 1.58316 D41 0.20418 0.00076 0.00000 -0.05647 -0.05587 0.14831 D42 2.26607 0.00033 0.00000 -0.04071 -0.04013 2.22594 D43 -1.91019 0.00017 0.00000 -0.03748 -0.03693 -1.94712 D44 -0.17960 0.00013 0.00000 -0.00538 -0.00543 -0.18503 D45 2.95262 0.00085 0.00000 0.01380 0.01371 2.96634 D46 0.18147 -0.00019 0.00000 0.00759 0.00762 0.18909 D47 -2.95885 -0.00066 0.00000 -0.01410 -0.01413 -2.97298 D48 0.21412 0.00053 0.00000 0.02919 0.02973 0.24385 D49 -0.26915 -0.00146 0.00000 -0.02914 -0.02952 -0.29867 D50 -0.75770 0.00127 0.00000 -0.01188 -0.01206 -0.76976 D51 -2.83711 0.00142 0.00000 -0.01303 -0.01305 -2.85016 D52 1.45574 0.00148 0.00000 -0.01661 -0.01642 1.43932 D53 0.68572 -0.00076 0.00000 -0.04248 -0.04263 0.64310 D54 -1.39368 -0.00061 0.00000 -0.04363 -0.04362 -1.43730 D55 2.89917 -0.00055 0.00000 -0.04721 -0.04699 2.85218 D56 -2.95185 -0.00080 0.00000 -0.00887 -0.00897 -2.96082 D57 1.25193 -0.00066 0.00000 -0.01002 -0.00996 1.24197 D58 -0.73841 -0.00059 0.00000 -0.01360 -0.01333 -0.75174 D59 0.74623 -0.00096 0.00000 0.00423 0.00434 0.75057 D60 -2.09501 -0.00162 0.00000 -0.01251 -0.01253 -2.10754 D61 -0.71570 0.00066 0.00000 0.04198 0.04217 -0.67353 D62 2.72624 0.00000 0.00000 0.02524 0.02530 2.75155 D63 2.93465 0.00066 0.00000 0.00553 0.00575 2.94040 D64 0.09341 0.00001 0.00000 -0.01121 -0.01111 0.08230 D65 -0.00792 0.00034 0.00000 0.00274 0.00267 -0.00525 D66 -2.05785 0.00038 0.00000 -0.00274 -0.00273 -2.06058 D67 2.20950 0.00033 0.00000 -0.00271 -0.00285 2.20665 D68 2.04772 -0.00003 0.00000 0.00398 0.00390 2.05162 D69 -0.00221 0.00001 0.00000 -0.00150 -0.00150 -0.00371 D70 -2.01805 -0.00004 0.00000 -0.00147 -0.00162 -2.01966 D71 -2.20949 -0.00054 0.00000 -0.00238 -0.00233 -2.21182 D72 2.02377 -0.00050 0.00000 -0.00786 -0.00773 2.01604 D73 0.00793 -0.00055 0.00000 -0.00783 -0.00785 0.00009 D74 -0.61227 0.00057 0.00000 -0.00545 -0.00529 -0.61755 D75 1.59853 0.00135 0.00000 -0.00074 -0.00076 1.59777 D76 -2.61905 0.00088 0.00000 -0.00761 -0.00749 -2.62653 D77 0.75206 -0.00151 0.00000 0.01464 0.01480 0.76686 D78 -0.67695 0.00056 0.00000 0.03839 0.03865 -0.63830 D79 2.95900 0.00051 0.00000 0.00664 0.00691 2.96591 D80 2.82539 -0.00147 0.00000 0.02040 0.02035 2.84575 D81 1.39639 0.00059 0.00000 0.04415 0.04420 1.44058 D82 -1.25084 0.00054 0.00000 0.01240 0.01246 -1.23839 D83 -1.46538 -0.00149 0.00000 0.02178 0.02159 -1.44379 D84 -2.89439 0.00058 0.00000 0.04553 0.04543 -2.84896 D85 0.74157 0.00053 0.00000 0.01378 0.01369 0.75526 D86 -1.57169 -0.00074 0.00000 -0.00220 -0.00222 -1.57391 D87 0.64361 -0.00030 0.00000 0.00049 0.00042 0.64403 D88 2.65418 -0.00061 0.00000 -0.00062 -0.00072 2.65345 D89 -0.74536 0.00079 0.00000 -0.00259 -0.00269 -0.74804 D90 2.09119 0.00163 0.00000 0.01387 0.01386 2.10504 D91 0.72356 -0.00074 0.00000 -0.04297 -0.04311 0.68045 D92 -2.72309 0.00011 0.00000 -0.02651 -0.02657 -2.74965 D93 -2.92185 -0.00070 0.00000 -0.01130 -0.01132 -2.93317 D94 -0.08530 0.00015 0.00000 0.00516 0.00522 -0.08008 D95 -0.00722 0.00027 0.00000 0.00075 0.00076 -0.00646 D96 2.83549 0.00091 0.00000 0.01770 0.01780 2.85329 D97 -2.84526 -0.00057 0.00000 -0.01612 -0.01616 -2.86143 D98 -0.00255 0.00008 0.00000 0.00083 0.00088 -0.00167 Item Value Threshold Converged? Maximum Force 0.004620 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.097680 0.001800 NO RMS Displacement 0.022056 0.001200 NO Predicted change in Energy=-1.600788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210028 -0.748303 -0.902833 2 6 0 0.183508 0.651642 -0.927365 3 6 0 -0.309167 1.062183 -2.261961 4 8 0 -0.696351 -0.096871 -2.941849 5 6 0 -0.258117 -1.217347 -2.225174 6 1 0 0.904511 -1.366600 -0.348437 7 1 0 0.859881 1.311244 -0.399875 8 8 0 -0.410551 2.151637 -2.759817 9 8 0 -0.318177 -2.325123 -2.688245 10 6 0 -1.626747 1.295774 0.232682 11 6 0 -1.253468 0.706971 1.575716 12 6 0 -1.249271 -0.852261 1.562568 13 6 0 -1.626738 -1.420839 0.210907 14 6 0 -2.601947 -0.756818 -0.536442 15 6 0 -2.598920 0.641879 -0.528066 16 1 0 -1.486442 2.366161 0.106186 17 1 0 -2.011232 1.053806 2.291026 18 1 0 -0.306339 1.113087 1.943330 19 1 0 -2.002920 -1.214451 2.275126 20 1 0 -0.299435 -1.257375 1.923636 21 1 0 -1.486331 -2.488775 0.066386 22 1 0 -3.158637 -1.287704 -1.304065 23 1 0 -3.151988 1.184346 -1.290160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400411 0.000000 3 C 2.322639 1.480682 0.000000 4 O 2.324537 2.322190 1.398416 0.000000 5 C 1.479104 2.317856 2.280398 1.400406 0.000000 6 H 1.082568 2.219978 3.321683 3.301630 2.212719 7 H 2.217433 1.082036 2.212706 3.296404 3.312915 8 O 3.499023 2.441470 1.202102 2.273897 3.414547 9 O 2.439889 3.494783 3.414036 2.274299 1.202169 10 C 2.973447 2.244468 2.830870 3.589254 3.772265 11 C 3.225345 2.886759 3.968078 4.622222 4.374985 12 C 2.866804 3.242583 4.379031 4.600664 3.932260 13 C 2.250874 2.977890 3.743857 3.543781 2.801611 14 C 2.835757 3.145685 3.397502 3.138918 2.925310 15 C 3.156461 2.810950 2.902760 3.160992 3.437478 16 H 3.687279 2.607017 2.948637 3.997661 4.448096 17 H 4.287462 3.916205 4.860739 5.516879 5.350478 18 H 3.439775 2.948520 4.205600 5.047879 4.775947 19 H 3.900495 4.303338 5.351357 5.492990 4.826701 20 H 2.916785 3.464936 4.785359 5.017694 4.149209 21 H 2.616537 3.692982 4.406384 3.923615 2.894182 22 H 3.435091 3.882383 3.815628 3.187989 3.044078 23 H 3.897218 3.397194 3.006818 3.224864 3.875161 6 7 8 9 10 6 H 0.000000 7 H 2.678709 0.000000 8 O 4.463422 2.808841 0.000000 9 O 2.808636 4.455067 4.478285 0.000000 10 C 3.719301 2.565869 3.341659 4.832708 0.000000 11 C 3.557940 2.955393 4.646979 5.315047 1.513197 12 C 2.924938 3.602840 5.330091 4.594090 2.554435 13 C 2.592881 3.744410 4.802801 3.306833 2.716700 14 C 3.564046 4.034821 4.266699 3.507910 2.399104 15 C 4.042312 3.525307 3.471173 4.321025 1.396939 16 H 4.456102 2.621866 3.068801 5.584070 1.086929 17 H 4.618082 3.943414 5.410954 6.251138 2.107879 18 H 3.587088 2.624870 4.817576 5.768267 2.168678 19 H 3.919105 4.661587 6.262335 5.357891 3.257961 20 H 2.573661 3.652467 5.793828 4.733907 3.337611 21 H 2.673478 4.490240 5.538786 2.996558 3.790802 22 H 4.174761 4.870378 4.636837 3.325718 3.373817 23 H 4.883580 4.111424 3.257456 4.722446 2.158200 11 12 13 14 15 11 C 0.000000 12 C 1.559293 0.000000 13 C 2.555310 1.514183 0.000000 14 C 2.902117 2.498937 1.396598 0.000000 15 C 2.498074 2.902543 2.397087 1.398725 0.000000 16 H 2.228611 3.540557 3.791045 3.377916 2.147797 17 H 1.098257 2.178148 3.255548 3.409088 2.909010 18 H 1.094132 2.212847 3.341485 3.862075 3.403786 19 H 2.177778 1.098594 2.108342 2.910872 3.414537 20 H 2.211308 1.093926 2.172992 3.406479 3.860782 21 H 3.541905 2.230008 1.086779 2.146550 3.375237 22 H 3.987673 3.471725 2.158606 1.086733 2.153775 23 H 3.470664 3.988253 3.371436 2.153777 1.086712 16 17 18 19 20 16 H 0.000000 17 H 2.602154 0.000000 18 H 2.517526 1.740996 0.000000 19 H 4.218037 2.268328 2.899295 0.000000 20 H 4.223994 2.899445 2.370553 1.739899 0.000000 21 H 4.855099 4.215972 4.229504 2.601787 2.524766 22 H 4.258612 4.441158 4.944186 3.761869 4.312077 23 H 2.473967 3.760752 4.307929 4.448129 4.942423 21 22 23 21 H 0.000000 22 H 2.473321 0.000000 23 H 4.255167 2.472098 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.383041 0.703091 -1.090978 2 6 0 0.389117 -0.697306 -1.092419 3 6 0 1.491674 -1.136551 -0.207066 4 8 0 2.017954 0.004538 0.406539 5 6 0 1.487301 1.143839 -0.211150 6 1 0 0.085391 1.343605 -1.911405 7 1 0 0.103249 -1.335036 -1.918483 8 8 0 1.923719 -2.234656 0.022176 9 8 0 1.913234 2.243616 0.021832 10 6 0 -1.295635 -1.363864 0.232325 11 6 0 -2.443499 -0.748842 -0.538338 12 6 0 -2.420102 0.809797 -0.499734 13 6 0 -1.258293 1.351577 0.306134 14 6 0 -0.868559 0.656721 1.453204 15 6 0 -0.884127 -0.741347 1.413245 16 1 0 -1.137315 -2.432656 0.113859 17 1 0 -3.366703 -1.101883 -0.059564 18 1 0 -2.489319 -1.129595 -1.563058 19 1 0 -3.335012 1.165604 -0.006531 20 1 0 -2.453859 1.239981 -1.504959 21 1 0 -1.069710 2.420175 0.245959 22 1 0 -0.317617 1.165026 2.240019 23 1 0 -0.343861 -1.305896 2.168453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2334512 0.8601184 0.6531339 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.1080192170 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.12D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001773 0.000611 0.002844 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681658275 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002956374 -0.001768952 -0.001394124 2 6 -0.002058920 0.002336125 0.001972417 3 6 0.000193110 0.000406867 -0.000560108 4 8 0.001419368 0.000145464 -0.000397231 5 6 -0.001005936 -0.001665554 -0.000332995 6 1 -0.001935550 0.000167596 0.003030480 7 1 -0.001277069 0.000187939 0.003009997 8 8 -0.000040131 0.000102581 0.000336120 9 8 0.000448885 0.000065402 -0.000197075 10 6 0.003705341 0.000841161 -0.001673672 11 6 0.000414278 -0.000126496 0.000723027 12 6 -0.000682128 -0.000101817 0.001604176 13 6 0.004198157 -0.000655881 0.000059326 14 6 0.000127854 0.001552734 -0.002302946 15 6 -0.000868115 -0.001346843 -0.001971910 16 1 -0.001366718 0.000402078 0.000715793 17 1 0.000027686 0.000218152 -0.000203852 18 1 0.001836952 -0.000449023 -0.001948672 19 1 0.000077489 -0.000003817 -0.000160349 20 1 0.001835172 0.000157180 -0.002348388 21 1 -0.000998950 -0.000476183 0.000824689 22 1 -0.000480292 -0.000171405 0.000592013 23 1 -0.000614110 0.000182693 0.000623283 ------------------------------------------------------------------- Cartesian Forces: Max 0.004198157 RMS 0.001391292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002932224 RMS 0.000595629 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01463 0.00350 0.00665 0.00923 0.01176 Eigenvalues --- 0.01510 0.01649 0.01731 0.02010 0.02171 Eigenvalues --- 0.02212 0.02317 0.02494 0.02774 0.02891 Eigenvalues --- 0.03474 0.03756 0.03934 0.04086 0.04339 Eigenvalues --- 0.04590 0.05118 0.05388 0.05872 0.06088 Eigenvalues --- 0.06198 0.06570 0.07137 0.08364 0.08991 Eigenvalues --- 0.10348 0.12470 0.13684 0.14755 0.15448 Eigenvalues --- 0.15584 0.19017 0.22237 0.24290 0.24994 Eigenvalues --- 0.25326 0.25794 0.28130 0.31677 0.32351 Eigenvalues --- 0.32616 0.32694 0.33911 0.33912 0.34347 Eigenvalues --- 0.35080 0.35084 0.35107 0.35116 0.35163 Eigenvalues --- 0.35485 0.39134 0.41648 0.43660 0.44197 Eigenvalues --- 0.47063 1.03754 1.038171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R4 D24 D91 D54 1 0.45848 0.39886 0.18054 -0.14706 -0.14510 D26 D81 D53 D61 D14 1 0.14260 0.13764 -0.13572 0.13523 0.13473 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02927 -0.05178 -0.00247 -0.01463 2 R2 0.01324 -0.00615 -0.00390 0.00350 3 R3 -0.00252 -0.00767 -0.00004 0.00665 4 R4 -0.07380 0.39886 -0.00062 0.00923 5 R5 -0.00973 -0.01097 -0.00013 0.01176 6 R6 0.00058 -0.00351 0.00056 0.01510 7 R7 -0.10362 0.45848 0.00116 0.01649 8 R8 -0.01641 0.00349 -0.00029 0.01731 9 R9 0.00144 0.00217 -0.00015 0.02010 10 R10 0.00393 -0.00270 -0.00027 0.02171 11 R11 0.00146 0.00351 0.00105 0.02212 12 R12 0.32682 0.08211 -0.00039 0.02317 13 R13 0.39059 0.02604 -0.00022 0.02494 14 R14 0.00156 -0.00931 -0.00155 0.02774 15 R15 0.02765 -0.04985 -0.00175 0.02891 16 R16 -0.00023 0.00060 0.00050 0.03474 17 R17 -0.00567 0.00378 0.00071 0.03756 18 R18 -0.00085 0.00046 0.00021 0.03934 19 R19 -0.00761 -0.00008 0.00049 0.04086 20 R20 0.02974 -0.00921 -0.00016 0.04339 21 R21 -0.00073 0.00053 0.00006 0.04590 22 R22 -0.01021 0.00530 0.00097 0.05118 23 R23 0.03634 -0.04575 -0.00060 0.05388 24 R24 -0.00028 0.00203 0.00084 0.05872 25 R25 -0.04254 0.03285 -0.00136 0.06088 26 R26 -0.00041 -0.00144 -0.00125 0.06198 27 R27 -0.00042 -0.00039 -0.00093 0.06570 28 A1 -0.05502 0.00974 -0.00090 0.07137 29 A2 0.01041 0.00988 -0.00126 0.08364 30 A3 -0.00968 0.08466 -0.00010 0.08991 31 A4 -0.01898 0.03287 0.00060 0.10348 32 A5 0.00527 -0.03789 -0.00074 0.12470 33 A6 0.05665 -0.05773 -0.00077 0.13684 34 A7 0.02761 0.01558 -0.00017 0.14755 35 A8 -0.08741 0.01217 -0.00011 0.15448 36 A9 0.01264 0.05235 -0.00036 0.15584 37 A10 -0.01152 0.02822 0.00043 0.19017 38 A11 -0.01248 0.00021 -0.00021 0.22237 39 A12 0.06775 -0.08138 0.00093 0.24290 40 A13 -0.00181 -0.00887 -0.00027 0.24994 41 A14 0.00359 0.00151 0.00077 0.25326 42 A15 -0.00144 0.00757 0.00092 0.25794 43 A16 -0.02133 0.00662 0.00142 0.28130 44 A17 0.03255 -0.00597 0.00268 0.31677 45 A18 -0.01386 -0.00043 0.00072 0.32351 46 A19 -0.01861 0.00643 0.00031 0.32616 47 A20 -0.09836 0.05069 0.00051 0.32694 48 A21 -0.09494 0.03588 -0.00017 0.33911 49 A22 0.03938 -0.02326 0.00003 0.33912 50 A23 0.11044 -0.02297 -0.00070 0.34347 51 A24 -0.03980 -0.02967 0.00000 0.35080 52 A25 -0.04435 0.05269 -0.00006 0.35084 53 A26 -0.01018 -0.01044 0.00013 0.35107 54 A27 -0.00347 0.00183 0.00022 0.35116 55 A28 -0.01855 0.01562 0.00050 0.35163 56 A29 0.00977 -0.00963 -0.00025 0.35485 57 A30 -0.01157 -0.00938 0.00124 0.39134 58 A31 -0.00804 0.00540 0.00012 0.41648 59 A32 0.03041 -0.00246 0.00120 0.43660 60 A33 -0.00190 -0.00066 -0.00010 0.44197 61 A34 -0.04145 0.01673 0.00219 0.47063 62 A35 0.00104 0.00194 -0.00003 1.03754 63 A36 0.01930 0.00616 0.00000 1.03817 64 A37 0.00924 -0.01043 0.000001000.00000 65 A38 0.02607 -0.01350 0.000001000.00000 66 A39 -0.01331 -0.00277 0.000001000.00000 67 A40 0.06788 -0.03831 0.000001000.00000 68 A41 0.07851 -0.01152 0.000001000.00000 69 A42 -0.04119 -0.02670 0.000001000.00000 70 A43 -0.04794 0.05185 0.000001000.00000 71 A44 -0.00108 -0.01755 0.000001000.00000 72 A45 -0.00721 0.00998 0.000001000.00000 73 A46 -0.02641 0.02053 0.000001000.00000 74 A47 0.00135 -0.00900 0.000001000.00000 75 A48 0.00790 -0.00058 0.000001000.00000 76 A49 -0.03374 0.02007 0.000001000.00000 77 A50 0.00722 -0.01143 0.000001000.00000 78 A51 0.01231 -0.00088 0.000001000.00000 79 A52 -0.04027 0.11836 0.000001000.00000 80 A53 -0.02909 0.07801 0.000001000.00000 81 D1 0.00642 0.00454 0.000001000.00000 82 D2 0.13349 -0.10711 0.000001000.00000 83 D3 -0.03440 -0.00217 0.000001000.00000 84 D4 -0.12048 0.11168 0.000001000.00000 85 D5 0.00659 0.00003 0.000001000.00000 86 D6 -0.16130 0.10498 0.000001000.00000 87 D7 -0.05023 0.05844 0.000001000.00000 88 D8 0.07684 -0.05320 0.000001000.00000 89 D9 -0.09106 0.05174 0.000001000.00000 90 D10 -0.05630 0.04386 0.000001000.00000 91 D11 -0.05999 0.04220 0.000001000.00000 92 D12 0.04696 -0.04581 0.000001000.00000 93 D13 0.04326 -0.04748 0.000001000.00000 94 D14 -0.08004 0.13473 0.000001000.00000 95 D15 -0.08373 0.13307 0.000001000.00000 96 D16 0.13336 -0.04950 0.000001000.00000 97 D17 -0.01466 0.06109 0.000001000.00000 98 D18 -0.09931 0.08280 0.000001000.00000 99 D19 -0.03156 0.02214 0.000001000.00000 100 D20 -0.09491 0.04486 0.000001000.00000 101 D21 -0.01283 0.00558 0.000001000.00000 102 D22 0.05493 -0.05508 0.000001000.00000 103 D23 -0.00842 -0.03236 0.000001000.00000 104 D24 -0.13205 0.18054 0.000001000.00000 105 D25 -0.06430 0.11988 0.000001000.00000 106 D26 -0.12765 0.14260 0.000001000.00000 107 D27 0.04512 -0.05173 0.000001000.00000 108 D28 0.08103 -0.02879 0.000001000.00000 109 D29 -0.10046 0.04447 0.000001000.00000 110 D30 -0.06454 0.06741 0.000001000.00000 111 D31 0.02747 -0.11070 0.000001000.00000 112 D32 0.06338 -0.08775 0.000001000.00000 113 D33 -0.09019 0.01041 0.000001000.00000 114 D34 0.04250 -0.10803 0.000001000.00000 115 D35 -0.07434 0.00847 0.000001000.00000 116 D36 -0.14576 0.06926 0.000001000.00000 117 D37 -0.10998 0.06620 0.000001000.00000 118 D38 -0.02061 0.04393 0.000001000.00000 119 D39 -0.09203 0.10472 0.000001000.00000 120 D40 -0.05624 0.10166 0.000001000.00000 121 D41 0.10026 -0.09974 0.000001000.00000 122 D42 0.02884 -0.03895 0.000001000.00000 123 D43 0.06462 -0.04202 0.000001000.00000 124 D44 -0.07825 0.08084 0.000001000.00000 125 D45 -0.11030 0.06043 0.000001000.00000 126 D46 0.08693 -0.07805 0.000001000.00000 127 D47 0.09020 -0.07666 0.000001000.00000 128 D48 -0.09557 0.05021 0.000001000.00000 129 D49 0.08104 0.01593 0.000001000.00000 130 D50 0.01276 -0.08759 0.000001000.00000 131 D51 0.02695 -0.09697 0.000001000.00000 132 D52 0.02950 -0.08601 0.000001000.00000 133 D53 0.16881 -0.13572 0.000001000.00000 134 D54 0.18300 -0.14510 0.000001000.00000 135 D55 0.18555 -0.13414 0.000001000.00000 136 D56 0.03895 -0.03736 0.000001000.00000 137 D57 0.05315 -0.04674 0.000001000.00000 138 D58 0.05569 -0.03577 0.000001000.00000 139 D59 -0.05241 0.08617 0.000001000.00000 140 D60 0.00136 0.05583 0.000001000.00000 141 D61 -0.16723 0.13523 0.000001000.00000 142 D62 -0.11346 0.10489 0.000001000.00000 143 D63 -0.03243 0.03763 0.000001000.00000 144 D64 0.02134 0.00729 0.000001000.00000 145 D65 -0.00729 0.00534 0.000001000.00000 146 D66 0.00557 0.00692 0.000001000.00000 147 D67 0.01019 0.00562 0.000001000.00000 148 D68 -0.01161 0.00635 0.000001000.00000 149 D69 0.00125 0.00793 0.000001000.00000 150 D70 0.00587 0.00664 0.000001000.00000 151 D71 -0.00143 0.00743 0.000001000.00000 152 D72 0.01143 0.00901 0.000001000.00000 153 D73 0.01604 0.00771 0.000001000.00000 154 D74 0.00271 -0.06634 0.000001000.00000 155 D75 -0.00718 -0.05487 0.000001000.00000 156 D76 -0.00214 -0.05008 0.000001000.00000 157 D77 -0.02201 0.08941 0.000001000.00000 158 D78 -0.15762 0.13239 0.000001000.00000 159 D79 -0.03064 0.03129 0.000001000.00000 160 D80 -0.03845 0.09466 0.000001000.00000 161 D81 -0.17406 0.13764 0.000001000.00000 162 D82 -0.04708 0.03654 0.000001000.00000 163 D83 -0.03582 0.07856 0.000001000.00000 164 D84 -0.17143 0.12154 0.000001000.00000 165 D85 -0.04445 0.02044 0.000001000.00000 166 D86 0.02208 0.03145 0.000001000.00000 167 D87 0.00282 0.04805 0.000001000.00000 168 D88 0.01880 0.02761 0.000001000.00000 169 D89 0.04758 -0.08668 0.000001000.00000 170 D90 -0.01711 -0.04460 0.000001000.00000 171 D91 0.17865 -0.14706 0.000001000.00000 172 D92 0.11396 -0.10498 0.000001000.00000 173 D93 0.05044 -0.05099 0.000001000.00000 174 D94 -0.01425 -0.00890 0.000001000.00000 175 D95 -0.01028 0.00909 0.000001000.00000 176 D96 -0.06453 0.03747 0.000001000.00000 177 D97 0.05505 -0.03125 0.000001000.00000 178 D98 0.00080 -0.00287 0.000001000.00000 RFO step: Lambda0=4.048526923D-04 Lambda=-2.94659424D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.02652167 RMS(Int)= 0.00070120 Iteration 2 RMS(Cart)= 0.00081503 RMS(Int)= 0.00018468 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00018468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64639 0.00187 0.00000 -0.00590 -0.00622 2.64017 R2 2.79510 0.00068 0.00000 0.00037 0.00044 2.79554 R3 2.04576 0.00008 0.00000 -0.00027 -0.00031 2.04545 R4 5.61900 -0.00135 0.00000 0.01348 0.01365 5.63265 R5 2.79808 0.00004 0.00000 0.00186 0.00181 2.79989 R6 2.04475 0.00055 0.00000 -0.00070 -0.00072 2.04403 R7 5.62740 -0.00141 0.00000 0.00415 0.00425 5.63164 R8 2.64262 0.00077 0.00000 0.00170 0.00164 2.64426 R9 2.27164 -0.00004 0.00000 -0.00049 -0.00049 2.27115 R10 2.64638 0.00072 0.00000 0.00025 0.00027 2.64665 R11 2.27177 -0.00001 0.00000 -0.00065 -0.00065 2.27112 R12 4.86351 -0.00273 0.00000 -0.19449 -0.19440 4.66911 R13 4.96029 -0.00293 0.00000 -0.20644 -0.20651 4.75378 R14 2.85953 0.00148 0.00000 -0.00049 -0.00049 2.85904 R15 2.63983 0.00191 0.00000 -0.00534 -0.00544 2.63439 R16 2.05400 0.00014 0.00000 0.00020 0.00020 2.05420 R17 2.94664 0.00028 0.00000 0.00022 0.00058 2.94721 R18 2.07540 -0.00008 0.00000 0.00035 0.00035 2.07575 R19 2.06761 0.00015 0.00000 0.00150 0.00141 2.06902 R20 2.86139 0.00075 0.00000 -0.00031 -0.00040 2.86099 R21 2.07604 -0.00016 0.00000 -0.00009 -0.00009 2.07595 R22 2.06722 0.00006 0.00000 0.00089 0.00087 2.06809 R23 2.63919 0.00200 0.00000 -0.00573 -0.00585 2.63334 R24 2.05371 0.00023 0.00000 0.00051 0.00051 2.05423 R25 2.64321 -0.00024 0.00000 0.00322 0.00299 2.64620 R26 2.05363 -0.00009 0.00000 -0.00027 -0.00027 2.05336 R27 2.05359 -0.00003 0.00000 -0.00012 -0.00012 2.05347 A1 1.87062 0.00040 0.00000 0.00454 0.00462 1.87524 A2 2.20442 -0.00018 0.00000 0.00229 0.00189 2.20631 A3 0.80623 -0.00063 0.00000 0.00005 0.00018 0.80641 A4 2.07118 -0.00020 0.00000 0.00750 0.00746 2.07864 A5 1.94324 0.00058 0.00000 0.00946 0.00942 1.95266 A6 2.20600 -0.00017 0.00000 -0.02480 -0.02495 2.18104 A7 1.87472 -0.00018 0.00000 -0.00057 -0.00056 1.87416 A8 2.20063 0.00029 0.00000 0.01072 0.01057 2.21121 A9 0.80805 -0.00069 0.00000 0.00073 0.00094 0.80899 A10 2.06960 -0.00011 0.00000 0.00399 0.00379 2.07338 A11 1.91264 0.00063 0.00000 0.01730 0.01719 1.92983 A12 2.23687 -0.00027 0.00000 -0.03010 -0.03002 2.20684 A13 1.87605 -0.00021 0.00000 0.00178 0.00141 1.87746 A14 2.28186 -0.00023 0.00000 -0.00040 -0.00066 2.28120 A15 2.12522 0.00044 0.00000 -0.00095 -0.00121 2.12402 A16 1.90467 0.00096 0.00000 0.00245 0.00242 1.90709 A17 1.87847 -0.00083 0.00000 0.00001 -0.00051 1.87796 A18 2.28154 0.00044 0.00000 0.00050 -0.00018 2.28136 A19 2.12295 0.00040 0.00000 0.00079 0.00010 2.12305 A20 1.69891 0.00084 0.00000 0.04161 0.04146 1.74037 A21 1.68247 0.00059 0.00000 0.04490 0.04482 1.72729 A22 1.48977 -0.00033 0.00000 -0.02099 -0.02103 1.46875 A23 1.47077 -0.00044 0.00000 -0.00031 -0.00003 1.47074 A24 2.15652 0.00109 0.00000 0.00868 0.00860 2.16511 A25 2.06335 0.00000 0.00000 0.00936 0.00926 2.07261 A26 2.04276 -0.00015 0.00000 -0.00019 -0.00008 2.04269 A27 2.07993 0.00000 0.00000 -0.00191 -0.00209 2.07784 A28 1.96306 0.00021 0.00000 0.00205 0.00187 1.96493 A29 1.85979 -0.00009 0.00000 0.00295 0.00305 1.86284 A30 1.94692 0.00004 0.00000 -0.00155 -0.00175 1.94516 A31 1.89984 -0.00002 0.00000 0.00094 0.00090 1.90075 A32 1.95160 -0.00013 0.00000 -0.00572 -0.00533 1.94627 A33 1.83508 -0.00002 0.00000 0.00185 0.00175 1.83683 A34 1.96313 -0.00007 0.00000 0.00304 0.00285 1.96598 A35 1.89901 0.00001 0.00000 0.00184 0.00178 1.90079 A36 1.94967 0.00016 0.00000 -0.00452 -0.00406 1.94561 A37 1.85895 0.00014 0.00000 0.00366 0.00375 1.86270 A38 1.95199 -0.00028 0.00000 -0.00669 -0.00696 1.94503 A39 1.83328 0.00006 0.00000 0.00341 0.00335 1.83662 A40 1.49908 -0.00012 0.00000 -0.02406 -0.02412 1.47495 A41 1.45960 -0.00059 0.00000 0.00444 0.00468 1.46429 A42 2.15858 0.00099 0.00000 0.00834 0.00824 2.16683 A43 2.06374 0.00005 0.00000 0.00968 0.00962 2.07336 A44 2.04372 -0.00016 0.00000 -0.00204 -0.00194 2.04179 A45 2.07861 -0.00001 0.00000 -0.00089 -0.00107 2.07753 A46 2.06092 0.00031 0.00000 0.00298 0.00291 2.06382 A47 2.09835 -0.00016 0.00000 0.00086 0.00085 2.09920 A48 2.08730 -0.00003 0.00000 -0.00032 -0.00033 2.08697 A49 2.06332 -0.00036 0.00000 0.00362 0.00358 2.06690 A50 2.09720 0.00015 0.00000 -0.00017 -0.00019 2.09702 A51 2.08733 0.00028 0.00000 -0.00039 -0.00039 2.08694 A52 1.68373 -0.00038 0.00000 0.02432 0.02429 1.70802 A53 1.70168 -0.00046 0.00000 0.02598 0.02600 1.72768 D1 0.00599 -0.00004 0.00000 -0.00361 -0.00357 0.00242 D2 -2.57886 0.00003 0.00000 -0.03005 -0.03017 -2.60903 D3 1.76411 0.00091 0.00000 0.02105 0.02092 1.78504 D4 2.59324 -0.00003 0.00000 0.02530 0.02544 2.61868 D5 0.00838 0.00004 0.00000 -0.00114 -0.00115 0.00723 D6 -1.93183 0.00092 0.00000 0.04997 0.04994 -1.88189 D7 -1.79816 -0.00042 0.00000 -0.01260 -0.01246 -1.81063 D8 1.90016 -0.00035 0.00000 -0.03904 -0.03906 1.86111 D9 -0.04005 0.00053 0.00000 0.01207 0.01203 -0.02801 D10 -0.11813 0.00050 0.00000 0.02582 0.02579 -0.09234 D11 3.04647 -0.00014 0.00000 -0.04121 -0.04122 3.00525 D12 -2.75509 0.00051 0.00000 0.00136 0.00127 -2.75381 D13 0.40951 -0.00014 0.00000 -0.06567 -0.06573 0.34378 D14 0.73570 -0.00003 0.00000 0.02766 0.02781 0.76351 D15 -2.38288 -0.00068 0.00000 -0.03936 -0.03920 -2.42209 D16 1.43088 -0.00089 0.00000 -0.04767 -0.04825 1.38263 D17 -2.32109 -0.00071 0.00000 -0.01689 -0.01729 -2.33838 D18 -2.08402 0.00028 0.00000 0.03139 0.03151 -2.05251 D19 2.12204 0.00016 0.00000 0.01847 0.01857 2.14061 D20 0.00289 0.00016 0.00000 0.01856 0.01868 0.02157 D21 2.56367 0.00045 0.00000 0.03375 0.03368 2.59736 D22 0.48655 0.00034 0.00000 0.02083 0.02075 0.50730 D23 -1.63260 0.00034 0.00000 0.02092 0.02085 -1.61174 D24 -0.19575 -0.00015 0.00000 0.05378 0.05351 -0.14224 D25 -2.27287 -0.00026 0.00000 0.04087 0.04057 -2.23230 D26 1.89117 -0.00027 0.00000 0.04096 0.04068 1.93185 D27 0.10821 -0.00041 0.00000 -0.01980 -0.01983 0.08837 D28 -3.04435 -0.00024 0.00000 0.02591 0.02591 -3.01844 D29 2.74198 -0.00032 0.00000 0.00698 0.00698 2.74895 D30 -0.41058 -0.00014 0.00000 0.05269 0.05272 -0.35786 D31 -0.74580 0.00029 0.00000 -0.02230 -0.02240 -0.76820 D32 2.38482 0.00047 0.00000 0.02342 0.02335 2.40817 D33 -1.38503 0.00082 0.00000 0.03613 0.03689 -1.34814 D34 2.36814 0.00089 0.00000 0.00799 0.00847 2.37661 D35 2.00830 0.00053 0.00000 -0.00842 -0.00857 1.99973 D36 -2.19726 0.00068 0.00000 0.00481 0.00465 -2.19260 D37 -0.08713 0.00052 0.00000 0.00911 0.00897 -0.07815 D38 -2.60460 -0.00048 0.00000 -0.02504 -0.02501 -2.62960 D39 -0.52697 -0.00033 0.00000 -0.01180 -0.01178 -0.53875 D40 1.58316 -0.00049 0.00000 -0.00750 -0.00746 1.57570 D41 0.14831 0.00027 0.00000 -0.04770 -0.04737 0.10094 D42 2.22594 0.00042 0.00000 -0.03447 -0.03414 2.19180 D43 -1.94712 0.00026 0.00000 -0.03017 -0.02982 -1.97694 D44 -0.18503 0.00059 0.00000 0.03651 0.03651 -0.14852 D45 2.96634 0.00044 0.00000 -0.00423 -0.00425 2.96208 D46 0.18909 -0.00069 0.00000 -0.03907 -0.03900 0.15009 D47 -2.97298 -0.00012 0.00000 0.02059 0.02065 -2.95233 D48 0.24385 0.00014 0.00000 0.02479 0.02536 0.26921 D49 -0.29867 -0.00030 0.00000 -0.01766 -0.01805 -0.31672 D50 -0.76976 0.00059 0.00000 -0.00958 -0.00963 -0.77939 D51 -2.85016 0.00056 0.00000 -0.01380 -0.01378 -2.86394 D52 1.43932 0.00061 0.00000 -0.01688 -0.01671 1.42261 D53 0.64310 -0.00010 0.00000 -0.02319 -0.02326 0.61984 D54 -1.43730 -0.00013 0.00000 -0.02740 -0.02740 -1.46470 D55 2.85218 -0.00008 0.00000 -0.03049 -0.03033 2.82185 D56 -2.96082 -0.00044 0.00000 -0.00760 -0.00770 -2.96852 D57 1.24197 -0.00047 0.00000 -0.01181 -0.01185 1.23012 D58 -0.75174 -0.00042 0.00000 -0.01490 -0.01478 -0.76651 D59 0.75057 -0.00054 0.00000 -0.00326 -0.00324 0.74733 D60 -2.10754 -0.00087 0.00000 -0.01523 -0.01523 -2.12277 D61 -0.67353 0.00009 0.00000 0.02273 0.02278 -0.65075 D62 2.75155 -0.00024 0.00000 0.01076 0.01079 2.76234 D63 2.94040 0.00048 0.00000 0.00625 0.00629 2.94669 D64 0.08230 0.00014 0.00000 -0.00572 -0.00570 0.07659 D65 -0.00525 0.00016 0.00000 0.00057 0.00056 -0.00469 D66 -2.06058 0.00002 0.00000 -0.00698 -0.00699 -2.06757 D67 2.20665 -0.00014 0.00000 -0.00968 -0.00982 2.19683 D68 2.05162 0.00016 0.00000 0.00608 0.00607 2.05769 D69 -0.00371 0.00002 0.00000 -0.00147 -0.00147 -0.00519 D70 -2.01966 -0.00014 0.00000 -0.00417 -0.00431 -2.02397 D71 -2.21182 0.00005 0.00000 0.00565 0.00571 -2.20610 D72 2.01604 -0.00009 0.00000 -0.00191 -0.00183 2.01421 D73 0.00009 -0.00025 0.00000 -0.00461 -0.00466 -0.00458 D74 -0.61755 0.00042 0.00000 -0.00243 -0.00243 -0.61999 D75 1.59777 0.00062 0.00000 -0.00547 -0.00553 1.59225 D76 -2.62653 0.00052 0.00000 -0.00620 -0.00617 -2.63270 D77 0.76686 -0.00069 0.00000 0.01317 0.01317 0.78003 D78 -0.63830 0.00006 0.00000 0.02305 0.02315 -0.61515 D79 2.96591 0.00034 0.00000 0.00829 0.00844 2.97435 D80 2.84575 -0.00063 0.00000 0.01949 0.01940 2.86515 D81 1.44058 0.00012 0.00000 0.02936 0.02938 1.46996 D82 -1.23839 0.00040 0.00000 0.01461 0.01467 -1.22372 D83 -1.44379 -0.00062 0.00000 0.02227 0.02199 -1.42181 D84 -2.84896 0.00013 0.00000 0.03214 0.03197 -2.81699 D85 0.75526 0.00040 0.00000 0.01739 0.01726 0.77252 D86 -1.57391 -0.00022 0.00000 0.00038 0.00038 -1.57353 D87 0.64403 -0.00041 0.00000 -0.00454 -0.00456 0.63947 D88 2.65345 -0.00035 0.00000 -0.00152 -0.00162 2.65183 D89 -0.74804 0.00033 0.00000 0.00109 0.00109 -0.74696 D90 2.10504 0.00082 0.00000 0.01454 0.01457 2.11961 D91 0.68045 -0.00015 0.00000 -0.02595 -0.02600 0.65444 D92 -2.74965 0.00034 0.00000 -0.01250 -0.01252 -2.76217 D93 -2.93317 -0.00047 0.00000 -0.01113 -0.01114 -2.94431 D94 -0.08008 0.00002 0.00000 0.00232 0.00234 -0.07774 D95 -0.00646 0.00021 0.00000 0.00220 0.00222 -0.00424 D96 2.85329 0.00052 0.00000 0.01413 0.01417 2.86746 D97 -2.86143 -0.00026 0.00000 -0.01136 -0.01136 -2.87279 D98 -0.00167 0.00005 0.00000 0.00057 0.00059 -0.00109 Item Value Threshold Converged? Maximum Force 0.002932 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.111547 0.001800 NO RMS Displacement 0.026796 0.001200 NO Predicted change in Energy=-1.252306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192159 -0.751375 -0.899521 2 6 0 0.171973 0.645497 -0.916331 3 6 0 -0.288278 1.065360 -2.260627 4 8 0 -0.640080 -0.090354 -2.966710 5 6 0 -0.251197 -1.217336 -2.231717 6 1 0 0.855634 -1.377396 -0.316854 7 1 0 0.818128 1.308003 -0.356379 8 8 0 -0.351523 2.155665 -2.762281 9 8 0 -0.270127 -2.319566 -2.710373 10 6 0 -1.652693 1.298827 0.230786 11 6 0 -1.241265 0.710707 1.562636 12 6 0 -1.235627 -0.848848 1.552551 13 6 0 -1.649212 -1.424547 0.214783 14 6 0 -2.622946 -0.761172 -0.529278 15 6 0 -2.622475 0.639120 -0.522685 16 1 0 -1.523512 2.370546 0.102809 17 1 0 -1.974736 1.059171 2.302341 18 1 0 -0.280152 1.113529 1.898431 19 1 0 -1.962750 -1.212234 2.291498 20 1 0 -0.270280 -1.248131 1.878687 21 1 0 -1.517433 -2.494658 0.076319 22 1 0 -3.190035 -1.293710 -1.287892 23 1 0 -3.188421 1.179166 -1.276916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397118 0.000000 3 C 2.320336 1.481637 0.000000 4 O 2.324401 2.324857 1.399283 0.000000 5 C 1.479334 2.319366 2.283180 1.400547 0.000000 6 H 1.082406 2.217850 3.324733 3.303842 2.217519 7 H 2.219883 1.081656 2.215666 3.300849 3.322302 8 O 3.495189 2.441759 1.201841 2.273689 3.415948 9 O 2.439697 3.493657 3.414723 2.274194 1.201825 10 C 2.980671 2.252137 2.850136 3.630315 3.789352 11 C 3.202281 2.854255 3.956173 4.638760 4.369748 12 C 2.839142 3.210885 4.370583 4.621007 3.927540 13 C 2.255101 2.980137 3.765559 3.594484 2.825376 14 C 2.839364 3.152792 3.432851 3.212916 2.954925 15 C 3.161905 2.822044 2.941190 3.230369 3.462684 16 H 3.700619 2.624712 2.969031 4.032175 4.465613 17 H 4.269125 3.890930 4.864654 5.555683 5.358242 18 H 3.395508 2.889006 4.159345 5.024786 4.742561 19 H 3.877966 4.277660 5.358464 5.536860 4.836209 20 H 2.859904 3.404928 4.741992 4.995505 4.110563 21 H 2.629450 3.701354 4.432366 3.976236 2.926079 22 H 3.447346 3.898933 3.864146 3.281580 3.087622 23 H 3.911232 3.421559 3.064550 3.310760 3.909239 6 7 8 9 10 6 H 0.000000 7 H 2.685952 0.000000 8 O 4.463167 2.806240 0.000000 9 O 2.807838 4.459244 4.476273 0.000000 10 C 3.708609 2.539647 3.374265 4.863607 0.000000 11 C 3.505658 2.877582 4.645907 5.327689 1.512939 12 C 2.854366 3.537503 5.331652 4.611694 2.556075 13 C 2.561077 3.725698 4.833718 3.355514 2.723423 14 C 3.539120 4.019001 4.318982 3.566725 2.400558 15 C 4.025660 3.508962 3.531702 4.367305 1.394061 16 H 4.459094 2.612113 3.102979 5.610894 1.087037 17 H 4.561583 3.864039 5.430241 6.280833 2.110092 18 H 3.521676 2.515592 4.776335 5.746940 2.167774 19 H 3.843704 4.593052 6.283270 5.395357 3.263142 20 H 2.470787 3.565665 5.755954 4.712478 3.333712 21 H 2.652227 4.483560 5.571580 3.058117 3.799038 22 H 4.161413 4.868471 4.704164 3.406127 3.375063 23 H 4.879765 4.112958 3.347813 4.776229 2.155445 11 12 13 14 15 11 C 0.000000 12 C 1.559598 0.000000 13 C 2.557819 1.513969 0.000000 14 C 2.907159 2.503268 1.393503 0.000000 15 C 2.502285 2.905856 2.397879 1.400308 0.000000 16 H 2.228413 3.542475 3.798825 3.378749 2.144015 17 H 1.098441 2.179222 3.260785 3.428103 2.928614 18 H 1.094880 2.209862 3.339285 3.859657 3.401961 19 H 2.179331 1.098545 2.110954 2.931909 3.432547 20 H 2.209014 1.094388 2.168214 3.401537 3.855013 21 H 3.543977 2.228759 1.087050 2.143334 3.376462 22 H 3.992606 3.476454 2.156221 1.086593 2.154878 23 H 3.474756 3.991507 3.372484 2.154910 1.086650 16 17 18 19 20 16 H 0.000000 17 H 2.600240 0.000000 18 H 2.519979 1.742904 0.000000 19 H 4.221327 2.271463 2.897380 0.000000 20 H 4.221274 2.899706 2.361762 1.742457 0.000000 21 H 4.865281 4.218294 4.227289 2.598065 2.521459 22 H 4.258888 4.461253 4.941141 3.784826 4.307467 23 H 2.468795 3.781337 4.306410 4.467062 4.936106 21 22 23 21 H 0.000000 22 H 2.470009 0.000000 23 H 4.256810 2.472901 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.383435 0.701940 -1.065747 2 6 0 0.382151 -0.695171 -1.070346 3 6 0 1.491923 -1.141685 -0.196115 4 8 0 2.048232 -0.002205 0.395577 5 6 0 1.494034 1.141492 -0.192939 6 1 0 0.060909 1.347403 -1.872566 7 1 0 0.065667 -1.338534 -1.880223 8 8 0 1.935418 -2.239834 0.008341 9 8 0 1.946962 2.236424 0.007966 10 6 0 -1.314020 -1.363743 0.251826 11 6 0 -2.427143 -0.750030 -0.568721 12 6 0 -2.404171 0.809097 -0.538019 13 6 0 -1.277549 1.358795 0.310898 14 6 0 -0.906980 0.668378 1.463223 15 6 0 -0.923435 -0.731468 1.431266 16 1 0 -1.158170 -2.434762 0.150451 17 1 0 -3.372138 -1.100700 -0.132159 18 1 0 -2.425112 -1.131479 -1.595002 19 1 0 -3.341042 1.170200 -0.092286 20 1 0 -2.385664 1.229491 -1.548272 21 1 0 -1.095040 2.428977 0.255412 22 1 0 -0.377802 1.180387 2.262285 23 1 0 -0.405971 -1.291697 2.205335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2307796 0.8511042 0.6483567 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4786514653 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.14D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001190 0.003285 0.001232 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682566657 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003251371 -0.001429431 0.000072119 2 6 -0.003186029 0.001995234 0.000059316 3 6 0.004907036 -0.000741160 -0.001877460 4 8 -0.002667565 0.000054132 0.001543540 5 6 0.006341045 0.000655428 -0.002843985 6 1 -0.001466705 0.000038221 0.001745429 7 1 -0.000557577 -0.000225373 0.002151858 8 8 -0.001903062 0.000369875 0.001036581 9 8 -0.002459624 -0.000514167 0.001039945 10 6 0.002849115 0.000581917 -0.001275723 11 6 0.000041435 -0.000381083 0.001503325 12 6 -0.000681198 0.000032487 0.001808098 13 6 0.003253259 -0.000867033 0.000215122 14 6 -0.000342540 0.001387836 -0.001732825 15 6 -0.000947147 -0.000895483 -0.001600501 16 1 -0.000850279 0.000343666 0.000685017 17 1 0.000040203 0.000127660 -0.000243849 18 1 0.001009077 -0.000191026 -0.001796833 19 1 0.000045825 0.000009090 -0.000178684 20 1 0.001115875 0.000039270 -0.001698509 21 1 -0.000622926 -0.000337600 0.000720705 22 1 -0.000308813 -0.000316540 0.000332365 23 1 -0.000358035 0.000264079 0.000334948 ------------------------------------------------------------------- Cartesian Forces: Max 0.006341045 RMS 0.001632744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974177 RMS 0.000498934 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01502 -0.00025 0.00643 0.00938 0.01180 Eigenvalues --- 0.01571 0.01694 0.01999 0.02156 0.02171 Eigenvalues --- 0.02292 0.02378 0.02512 0.02873 0.02902 Eigenvalues --- 0.03486 0.03705 0.03952 0.04061 0.04331 Eigenvalues --- 0.04562 0.05052 0.05416 0.05821 0.06047 Eigenvalues --- 0.06201 0.06599 0.07138 0.08418 0.09036 Eigenvalues --- 0.10407 0.12620 0.13696 0.14856 0.15510 Eigenvalues --- 0.15640 0.19060 0.22200 0.24288 0.24974 Eigenvalues --- 0.25290 0.25770 0.28143 0.31515 0.32373 Eigenvalues --- 0.32499 0.32582 0.33911 0.33912 0.34327 Eigenvalues --- 0.35014 0.35081 0.35085 0.35107 0.35120 Eigenvalues --- 0.35495 0.39166 0.41723 0.43663 0.44257 Eigenvalues --- 0.47064 1.03754 1.038171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R4 D24 D14 D91 1 0.46869 0.39718 0.16175 0.15020 -0.14573 D54 R12 D53 D61 D81 1 -0.14256 0.14225 -0.13526 0.13349 0.13347 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03604 -0.04951 -0.00183 -0.01502 2 R2 0.01199 -0.00534 -0.00312 -0.00025 3 R3 -0.00820 -0.00783 -0.00012 0.00643 4 R4 -0.08192 0.39718 -0.00033 0.00938 5 R5 -0.00674 -0.01057 -0.00007 0.01180 6 R6 -0.00277 -0.00320 -0.00069 0.01571 7 R7 -0.11654 0.46869 -0.00036 0.01694 8 R8 -0.01427 0.00343 0.00000 0.01999 9 R9 0.00136 0.00232 -0.00020 0.02156 10 R10 0.00123 -0.00262 0.00010 0.02171 11 R11 0.00136 0.00370 0.00051 0.02292 12 R12 0.30358 0.14225 -0.00122 0.02378 13 R13 0.35776 0.08671 -0.00099 0.02512 14 R14 0.01803 -0.00790 0.00141 0.02873 15 R15 0.01382 -0.04894 -0.00244 0.02902 16 R16 -0.00013 0.00057 0.00072 0.03486 17 R17 0.00635 0.00406 0.00068 0.03705 18 R18 -0.00087 0.00040 0.00062 0.03952 19 R19 -0.00923 0.00035 0.00033 0.04061 20 R20 0.05526 -0.00867 0.00037 0.04331 21 R21 -0.00084 0.00053 0.00045 0.04562 22 R22 -0.01296 0.00579 0.00077 0.05052 23 R23 0.03910 -0.04485 0.00002 0.05416 24 R24 -0.00013 0.00195 0.00024 0.05821 25 R25 -0.06045 0.03144 -0.00082 0.06047 26 R26 -0.00049 -0.00162 -0.00047 0.06201 27 R27 -0.00047 -0.00059 -0.00062 0.06599 28 A1 -0.04846 0.00965 0.00039 0.07138 29 A2 -0.00160 0.00647 -0.00136 0.08418 30 A3 -0.00173 0.08716 0.00030 0.09036 31 A4 -0.01477 0.02981 0.00021 0.10407 32 A5 -0.00204 -0.03911 -0.00047 0.12620 33 A6 0.06302 -0.05542 -0.00038 0.13696 34 A7 0.01958 0.01485 0.00007 0.14856 35 A8 -0.07841 0.00834 -0.00035 0.15510 36 A9 0.00874 0.05205 -0.00035 0.15640 37 A10 -0.01063 0.02494 0.00062 0.19060 38 A11 -0.01243 -0.00152 0.00018 0.22200 39 A12 0.07084 -0.07576 0.00019 0.24288 40 A13 0.00195 -0.00839 0.00006 0.24974 41 A14 0.00357 0.00057 0.00064 0.25290 42 A15 -0.00687 0.00662 0.00076 0.25770 43 A16 -0.01876 0.00684 0.00114 0.28143 44 A17 0.03064 -0.00602 0.00171 0.31515 45 A18 -0.01031 -0.00033 0.00061 0.32373 46 A19 -0.02124 0.00552 0.00016 0.32499 47 A20 -0.09553 0.03875 0.00029 0.32582 48 A21 -0.08774 0.02060 -0.00019 0.33911 49 A22 0.04015 -0.01863 -0.00003 0.33912 50 A23 0.12363 -0.02316 -0.00112 0.34327 51 A24 -0.04096 -0.02934 0.00036 0.35014 52 A25 -0.00772 0.04932 0.00006 0.35081 53 A26 -0.04289 -0.01137 0.00009 0.35085 54 A27 -0.00567 0.00224 0.00014 0.35107 55 A28 -0.04291 0.01495 0.00029 0.35120 56 A29 0.00846 -0.01206 -0.00061 0.35495 57 A30 0.01719 -0.00548 0.00090 0.39166 58 A31 -0.00234 0.00525 0.00029 0.41723 59 A32 0.02985 -0.00176 0.00009 0.43663 60 A33 -0.00938 -0.00230 -0.00004 0.44257 61 A34 -0.04422 0.01517 0.00208 0.47064 62 A35 0.00016 0.00189 -0.00005 1.03754 63 A36 0.02025 0.00771 0.00009 1.03817 64 A37 0.01330 -0.01211 0.000001000.00000 65 A38 0.02839 -0.01054 0.000001000.00000 66 A39 -0.01693 -0.00416 0.000001000.00000 67 A40 0.05867 -0.03289 0.000001000.00000 68 A41 0.09368 -0.01415 0.000001000.00000 69 A42 -0.04104 -0.02602 0.000001000.00000 70 A43 -0.04027 0.04860 0.000001000.00000 71 A44 0.00359 -0.01767 0.000001000.00000 72 A45 -0.01991 0.01000 0.000001000.00000 73 A46 -0.02257 0.02003 0.000001000.00000 74 A47 -0.00084 -0.00861 0.000001000.00000 75 A48 0.00689 -0.00060 0.000001000.00000 76 A49 -0.04655 0.01891 0.000001000.00000 77 A50 0.01430 -0.01053 0.000001000.00000 78 A51 0.01873 -0.00078 0.000001000.00000 79 A52 -0.03937 0.11456 0.000001000.00000 80 A53 -0.02717 0.07089 0.000001000.00000 81 D1 0.00621 0.00355 0.000001000.00000 82 D2 0.13920 -0.09851 0.000001000.00000 83 D3 -0.02781 -0.00606 0.000001000.00000 84 D4 -0.12791 0.10291 0.000001000.00000 85 D5 0.00508 0.00085 0.000001000.00000 86 D6 -0.16193 0.09330 0.000001000.00000 87 D7 -0.03491 0.05906 0.000001000.00000 88 D8 0.09808 -0.04300 0.000001000.00000 89 D9 -0.06893 0.04945 0.000001000.00000 90 D10 -0.05845 0.05623 0.000001000.00000 91 D11 -0.08283 0.03411 0.000001000.00000 92 D12 0.05837 -0.02689 0.000001000.00000 93 D13 0.03399 -0.04900 0.000001000.00000 94 D14 -0.07300 0.15020 0.000001000.00000 95 D15 -0.09739 0.12808 0.000001000.00000 96 D16 0.13165 -0.03479 0.000001000.00000 97 D17 -0.02433 0.06850 0.000001000.00000 98 D18 -0.04535 0.07462 0.000001000.00000 99 D19 -0.00881 0.01699 0.000001000.00000 100 D20 -0.08001 0.03979 0.000001000.00000 101 D21 0.02249 -0.00558 0.000001000.00000 102 D22 0.05903 -0.06320 0.000001000.00000 103 D23 -0.01217 -0.04041 0.000001000.00000 104 D24 -0.09688 0.16175 0.000001000.00000 105 D25 -0.06033 0.10412 0.000001000.00000 106 D26 -0.13153 0.12692 0.000001000.00000 107 D27 0.04780 -0.06242 0.000001000.00000 108 D28 0.09370 -0.02206 0.000001000.00000 109 D29 -0.09807 0.02455 0.000001000.00000 110 D30 -0.05217 0.06490 0.000001000.00000 111 D31 0.03512 -0.12142 0.000001000.00000 112 D32 0.08102 -0.08106 0.000001000.00000 113 D33 -0.10448 -0.00140 0.000001000.00000 114 D34 0.03731 -0.11029 0.000001000.00000 115 D35 -0.07129 0.01446 0.000001000.00000 116 D36 -0.13895 0.07234 0.000001000.00000 117 D37 -0.10718 0.06702 0.000001000.00000 118 D38 -0.02950 0.05232 0.000001000.00000 119 D39 -0.09716 0.11020 0.000001000.00000 120 D40 -0.06539 0.10489 0.000001000.00000 121 D41 0.09240 -0.07868 0.000001000.00000 122 D42 0.02474 -0.02080 0.000001000.00000 123 D43 0.05651 -0.02611 0.000001000.00000 124 D44 -0.08352 0.09946 0.000001000.00000 125 D45 -0.12419 0.06339 0.000001000.00000 126 D46 0.09036 -0.09723 0.000001000.00000 127 D47 0.11190 -0.07740 0.000001000.00000 128 D48 -0.10176 0.04293 0.000001000.00000 129 D49 0.09177 0.02366 0.000001000.00000 130 D50 0.00166 -0.08792 0.000001000.00000 131 D51 0.02395 -0.09523 0.000001000.00000 132 D52 0.02155 -0.08286 0.000001000.00000 133 D53 0.16942 -0.13526 0.000001000.00000 134 D54 0.19170 -0.14256 0.000001000.00000 135 D55 0.18931 -0.13020 0.000001000.00000 136 D56 0.03662 -0.04125 0.000001000.00000 137 D57 0.05891 -0.04856 0.000001000.00000 138 D58 0.05651 -0.03619 0.000001000.00000 139 D59 -0.05702 0.08888 0.000001000.00000 140 D60 -0.00424 0.05774 0.000001000.00000 141 D61 -0.17605 0.13349 0.000001000.00000 142 D62 -0.12327 0.10235 0.000001000.00000 143 D63 -0.03096 0.04074 0.000001000.00000 144 D64 0.02182 0.00960 0.000001000.00000 145 D65 0.00592 0.00682 0.000001000.00000 146 D66 0.01633 0.01136 0.000001000.00000 147 D67 0.02529 0.01089 0.000001000.00000 148 D68 -0.01132 0.00439 0.000001000.00000 149 D69 -0.00091 0.00893 0.000001000.00000 150 D70 0.00805 0.00846 0.000001000.00000 151 D71 -0.00714 0.00375 0.000001000.00000 152 D72 0.00328 0.00829 0.000001000.00000 153 D73 0.01224 0.00782 0.000001000.00000 154 D74 0.00343 -0.06689 0.000001000.00000 155 D75 -0.01675 -0.05268 0.000001000.00000 156 D76 -0.00965 -0.04869 0.000001000.00000 157 D77 -0.01573 0.08540 0.000001000.00000 158 D78 -0.16579 0.13019 0.000001000.00000 159 D79 -0.02926 0.03276 0.000001000.00000 160 D80 -0.03259 0.08868 0.000001000.00000 161 D81 -0.18264 0.13347 0.000001000.00000 162 D82 -0.04612 0.03605 0.000001000.00000 163 D83 -0.03073 0.07153 0.000001000.00000 164 D84 -0.18079 0.11631 0.000001000.00000 165 D85 -0.04427 0.01889 0.000001000.00000 166 D86 0.02031 0.03480 0.000001000.00000 167 D87 -0.00034 0.05276 0.000001000.00000 168 D88 0.01964 0.03101 0.000001000.00000 169 D89 0.05387 -0.08963 0.000001000.00000 170 D90 -0.01200 -0.04582 0.000001000.00000 171 D91 0.18397 -0.14573 0.000001000.00000 172 D92 0.11809 -0.10192 0.000001000.00000 173 D93 0.05054 -0.05314 0.000001000.00000 174 D94 -0.01534 -0.00934 0.000001000.00000 175 D95 -0.01382 0.01022 0.000001000.00000 176 D96 -0.06691 0.03960 0.000001000.00000 177 D97 0.05279 -0.03195 0.000001000.00000 178 D98 -0.00030 -0.00257 0.000001000.00000 RFO step: Lambda0=2.189497102D-04 Lambda=-3.51357563D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.02023548 RMS(Int)= 0.00051062 Iteration 2 RMS(Cart)= 0.00053002 RMS(Int)= 0.00025369 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00025369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64017 0.00104 0.00000 -0.00723 -0.00759 2.63258 R2 2.79554 0.00001 0.00000 -0.00090 -0.00086 2.79467 R3 2.04545 -0.00008 0.00000 -0.00080 -0.00088 2.04457 R4 5.63265 -0.00086 0.00000 0.02584 0.02585 5.65850 R5 2.79989 -0.00060 0.00000 -0.00069 -0.00071 2.79918 R6 2.04403 0.00040 0.00000 -0.00044 -0.00040 2.04363 R7 5.63164 -0.00070 0.00000 -0.00174 -0.00153 5.63011 R8 2.64426 0.00009 0.00000 0.00029 0.00024 2.64450 R9 2.27115 0.00000 0.00000 -0.00043 -0.00043 2.27072 R10 2.64665 0.00016 0.00000 -0.00062 -0.00063 2.64602 R11 2.27112 0.00010 0.00000 -0.00050 -0.00050 2.27062 R12 4.66911 -0.00150 0.00000 -0.19641 -0.19626 4.47285 R13 4.75378 -0.00175 0.00000 -0.20236 -0.20232 4.55147 R14 2.85904 0.00130 0.00000 -0.00073 -0.00071 2.85834 R15 2.63439 0.00163 0.00000 -0.00549 -0.00562 2.62877 R16 2.05420 0.00016 0.00000 0.00035 0.00035 2.05455 R17 2.94721 0.00015 0.00000 0.00074 0.00116 2.94837 R18 2.07575 -0.00015 0.00000 0.00011 0.00011 2.07586 R19 2.06902 -0.00012 0.00000 0.00026 0.00017 2.06919 R20 2.86099 0.00061 0.00000 0.00001 -0.00021 2.86078 R21 2.07595 -0.00015 0.00000 -0.00021 -0.00021 2.07573 R22 2.06809 -0.00002 0.00000 0.00056 0.00058 2.06867 R23 2.63334 0.00197 0.00000 -0.00473 -0.00486 2.62848 R24 2.05423 0.00017 0.00000 0.00047 0.00047 2.05470 R25 2.64620 -0.00001 0.00000 0.00428 0.00400 2.65020 R26 2.05336 0.00009 0.00000 0.00023 0.00023 2.05359 R27 2.05347 0.00009 0.00000 0.00024 0.00024 2.05371 A1 1.87524 -0.00003 0.00000 -0.00056 -0.00050 1.87474 A2 2.20631 0.00013 0.00000 0.00849 0.00795 2.21426 A3 0.80641 -0.00039 0.00000 -0.00059 -0.00045 0.80597 A4 2.07864 -0.00004 0.00000 0.00863 0.00858 2.08723 A5 1.95266 0.00020 0.00000 0.00642 0.00636 1.95903 A6 2.18104 -0.00005 0.00000 -0.02519 -0.02538 2.15566 A7 1.87416 -0.00002 0.00000 0.00024 0.00016 1.87432 A8 2.21121 0.00001 0.00000 0.01069 0.01052 2.22172 A9 0.80899 -0.00044 0.00000 0.00366 0.00382 0.81281 A10 2.07338 0.00011 0.00000 0.00743 0.00704 2.08043 A11 1.92983 0.00032 0.00000 0.01073 0.01054 1.94037 A12 2.20684 -0.00029 0.00000 -0.03166 -0.03162 2.17522 A13 1.87746 -0.00010 0.00000 -0.00251 -0.00332 1.87414 A14 2.28120 -0.00031 0.00000 0.00198 0.00141 2.28261 A15 2.12402 0.00046 0.00000 0.00253 0.00196 2.12597 A16 1.90709 0.00034 0.00000 -0.00541 -0.00563 1.90146 A17 1.87796 -0.00038 0.00000 -0.00187 -0.00285 1.87510 A18 2.28136 0.00005 0.00000 0.00149 0.00062 2.28198 A19 2.12305 0.00042 0.00000 0.00337 0.00250 2.12555 A20 1.74037 0.00064 0.00000 0.04164 0.04123 1.78160 A21 1.72729 0.00038 0.00000 0.04745 0.04737 1.77466 A22 1.46875 -0.00017 0.00000 -0.01977 -0.01989 1.44886 A23 1.47074 -0.00022 0.00000 0.00098 0.00130 1.47203 A24 2.16511 0.00068 0.00000 0.00460 0.00451 2.16962 A25 2.07261 0.00004 0.00000 0.00893 0.00887 2.08147 A26 2.04269 -0.00015 0.00000 0.00021 0.00030 2.04299 A27 2.07784 -0.00002 0.00000 -0.00140 -0.00162 2.07622 A28 1.96493 0.00023 0.00000 0.00166 0.00150 1.96643 A29 1.86284 -0.00003 0.00000 0.00445 0.00450 1.86734 A30 1.94516 -0.00030 0.00000 -0.00855 -0.00874 1.93643 A31 1.90075 -0.00001 0.00000 0.00142 0.00140 1.90215 A32 1.94627 0.00001 0.00000 -0.00253 -0.00223 1.94404 A33 1.83683 0.00011 0.00000 0.00435 0.00432 1.84115 A34 1.96598 -0.00010 0.00000 0.00220 0.00198 1.96796 A35 1.90079 0.00003 0.00000 0.00084 0.00081 1.90160 A36 1.94561 0.00025 0.00000 -0.00193 -0.00135 1.94425 A37 1.86270 0.00015 0.00000 0.00338 0.00349 1.86619 A38 1.94503 -0.00041 0.00000 -0.00783 -0.00820 1.93682 A39 1.83662 0.00011 0.00000 0.00396 0.00386 1.84048 A40 1.47495 0.00007 0.00000 -0.02189 -0.02203 1.45292 A41 1.46429 -0.00050 0.00000 0.00676 0.00701 1.47130 A42 2.16683 0.00066 0.00000 0.00319 0.00316 2.16999 A43 2.07336 0.00006 0.00000 0.00876 0.00877 2.08213 A44 2.04179 -0.00016 0.00000 -0.00081 -0.00079 2.04100 A45 2.07753 0.00001 0.00000 -0.00124 -0.00142 2.07611 A46 2.06382 0.00020 0.00000 0.00275 0.00271 2.06654 A47 2.09920 -0.00027 0.00000 -0.00133 -0.00131 2.09789 A48 2.08697 0.00014 0.00000 0.00008 0.00009 2.08706 A49 2.06690 -0.00040 0.00000 0.00209 0.00205 2.06894 A50 2.09702 0.00005 0.00000 -0.00112 -0.00112 2.09590 A51 2.08694 0.00040 0.00000 0.00069 0.00070 2.08764 A52 1.70802 -0.00003 0.00000 0.02627 0.02626 1.73428 A53 1.72768 -0.00025 0.00000 0.02817 0.02822 1.75590 D1 0.00242 0.00013 0.00000 0.00251 0.00253 0.00495 D2 -2.60903 -0.00009 0.00000 -0.03501 -0.03517 -2.64420 D3 1.78504 0.00055 0.00000 0.01760 0.01739 1.80242 D4 2.61868 0.00024 0.00000 0.03710 0.03734 2.65602 D5 0.00723 0.00001 0.00000 -0.00042 -0.00036 0.00687 D6 -1.88189 0.00065 0.00000 0.05219 0.05219 -1.82970 D7 -1.81063 -0.00014 0.00000 -0.00686 -0.00672 -1.81734 D8 1.86111 -0.00036 0.00000 -0.04438 -0.04442 1.81669 D9 -0.02801 0.00028 0.00000 0.00823 0.00814 -0.01988 D10 -0.09234 -0.00075 0.00000 -0.03758 -0.03762 -0.12996 D11 3.00525 0.00149 0.00000 0.04264 0.04257 3.04782 D12 -2.75381 -0.00090 0.00000 -0.06940 -0.06948 -2.82329 D13 0.34378 0.00133 0.00000 0.01081 0.01072 0.35450 D14 0.76351 -0.00117 0.00000 -0.03793 -0.03784 0.72567 D15 -2.42209 0.00107 0.00000 0.04229 0.04236 -2.37973 D16 1.38263 -0.00059 0.00000 -0.05495 -0.05591 1.32672 D17 -2.33838 -0.00047 0.00000 -0.01917 -0.01972 -2.35810 D18 -2.05251 -0.00006 0.00000 0.02618 0.02633 -2.02618 D19 2.14061 -0.00018 0.00000 0.01380 0.01392 2.15453 D20 0.02157 -0.00019 0.00000 0.01347 0.01364 0.03521 D21 2.59736 0.00031 0.00000 0.03319 0.03316 2.63052 D22 0.50730 0.00019 0.00000 0.02081 0.02075 0.52805 D23 -1.61174 0.00018 0.00000 0.02048 0.02047 -1.59128 D24 -0.14224 0.00001 0.00000 0.05758 0.05714 -0.08510 D25 -2.23230 -0.00010 0.00000 0.04520 0.04473 -2.18757 D26 1.93185 -0.00012 0.00000 0.04487 0.04444 1.97629 D27 0.08837 0.00053 0.00000 0.03337 0.03337 0.12174 D28 -3.01844 -0.00129 0.00000 -0.03430 -0.03429 -3.05273 D29 2.74895 0.00070 0.00000 0.06880 0.06894 2.81789 D30 -0.35786 -0.00112 0.00000 0.00114 0.00128 -0.35658 D31 -0.76820 0.00098 0.00000 0.02844 0.02834 -0.73986 D32 2.40817 -0.00084 0.00000 -0.03923 -0.03932 2.36885 D33 -1.34814 0.00055 0.00000 0.03738 0.03831 -1.30983 D34 2.37661 0.00034 0.00000 -0.00220 -0.00168 2.37492 D35 1.99973 0.00032 0.00000 -0.01170 -0.01195 1.98778 D36 -2.19260 0.00046 0.00000 -0.00002 -0.00027 -2.19287 D37 -0.07815 0.00030 0.00000 0.00427 0.00403 -0.07412 D38 -2.62960 -0.00013 0.00000 -0.02021 -0.02027 -2.64987 D39 -0.53875 0.00001 0.00000 -0.00854 -0.00859 -0.54734 D40 1.57570 -0.00015 0.00000 -0.00424 -0.00429 1.57141 D41 0.10094 0.00030 0.00000 -0.05287 -0.05245 0.04849 D42 2.19180 0.00043 0.00000 -0.04119 -0.04078 2.15102 D43 -1.97694 0.00027 0.00000 -0.03690 -0.03648 -2.01341 D44 -0.14852 -0.00107 0.00000 -0.05751 -0.05748 -0.20600 D45 2.96208 0.00053 0.00000 0.00277 0.00280 2.96489 D46 0.15009 0.00113 0.00000 0.05914 0.05912 0.20921 D47 -2.95233 -0.00085 0.00000 -0.01223 -0.01231 -2.96464 D48 0.26921 0.00016 0.00000 0.03236 0.03309 0.30231 D49 -0.31672 -0.00003 0.00000 -0.01656 -0.01691 -0.33363 D50 -0.77939 0.00040 0.00000 -0.00560 -0.00571 -0.78511 D51 -2.86394 0.00030 0.00000 -0.01118 -0.01125 -2.87519 D52 1.42261 0.00035 0.00000 -0.01453 -0.01446 1.40815 D53 0.61984 0.00003 0.00000 -0.01760 -0.01770 0.60214 D54 -1.46470 -0.00006 0.00000 -0.02318 -0.02324 -1.48794 D55 2.82185 -0.00002 0.00000 -0.02654 -0.02645 2.79540 D56 -2.96852 -0.00025 0.00000 0.00001 -0.00009 -2.96861 D57 1.23012 -0.00035 0.00000 -0.00557 -0.00562 1.22450 D58 -0.76651 -0.00030 0.00000 -0.00892 -0.00884 -0.77535 D59 0.74733 -0.00026 0.00000 -0.00223 -0.00226 0.74507 D60 -2.12277 -0.00050 0.00000 -0.00914 -0.00916 -2.13193 D61 -0.65075 0.00008 0.00000 0.02186 0.02190 -0.62884 D62 2.76234 -0.00017 0.00000 0.01495 0.01500 2.77734 D63 2.94669 0.00040 0.00000 0.00340 0.00339 2.95008 D64 0.07659 0.00015 0.00000 -0.00351 -0.00351 0.07308 D65 -0.00469 0.00008 0.00000 -0.00403 -0.00401 -0.00870 D66 -2.06757 -0.00006 0.00000 -0.01013 -0.01012 -2.07768 D67 2.19683 -0.00035 0.00000 -0.01435 -0.01452 2.18231 D68 2.05769 0.00018 0.00000 0.00345 0.00344 2.06113 D69 -0.00519 0.00003 0.00000 -0.00265 -0.00266 -0.00785 D70 -2.02397 -0.00026 0.00000 -0.00687 -0.00707 -2.03104 D71 -2.20610 0.00030 0.00000 0.00816 0.00827 -2.19783 D72 2.01421 0.00015 0.00000 0.00206 0.00216 2.01637 D73 -0.00458 -0.00013 0.00000 -0.00216 -0.00224 -0.00682 D74 -0.61999 0.00025 0.00000 -0.00557 -0.00580 -0.62579 D75 1.59225 0.00033 0.00000 -0.01206 -0.01232 1.57993 D76 -2.63270 0.00038 0.00000 -0.00911 -0.00926 -2.64196 D77 0.78003 -0.00051 0.00000 0.01737 0.01737 0.79740 D78 -0.61515 0.00004 0.00000 0.02385 0.02392 -0.59124 D79 2.97435 0.00024 0.00000 0.00862 0.00873 2.98308 D80 2.86515 -0.00044 0.00000 0.02187 0.02180 2.88695 D81 1.46996 0.00011 0.00000 0.02835 0.02835 1.49831 D82 -1.22372 0.00032 0.00000 0.01312 0.01316 -1.21055 D83 -1.42181 -0.00043 0.00000 0.02451 0.02418 -1.39762 D84 -2.81699 0.00012 0.00000 0.03099 0.03072 -2.78627 D85 0.77252 0.00032 0.00000 0.01576 0.01554 0.78806 D86 -1.57353 0.00000 0.00000 -0.00483 -0.00472 -1.57825 D87 0.63947 -0.00026 0.00000 -0.00957 -0.00953 0.62994 D88 2.65183 -0.00022 0.00000 -0.00717 -0.00726 2.64457 D89 -0.74696 0.00018 0.00000 0.00127 0.00131 -0.74565 D90 2.11961 0.00049 0.00000 0.00741 0.00747 2.12708 D91 0.65444 -0.00005 0.00000 -0.02198 -0.02202 0.63242 D92 -2.76217 0.00027 0.00000 -0.01584 -0.01586 -2.77803 D93 -2.94431 -0.00030 0.00000 -0.00625 -0.00630 -2.95061 D94 -0.07774 0.00002 0.00000 -0.00012 -0.00014 -0.07788 D95 -0.00424 0.00011 0.00000 -0.00167 -0.00162 -0.00586 D96 2.86746 0.00030 0.00000 0.00492 0.00495 2.87242 D97 -2.87279 -0.00014 0.00000 -0.00753 -0.00751 -2.88030 D98 -0.00109 0.00005 0.00000 -0.00094 -0.00094 -0.00202 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.089881 0.001800 NO RMS Displacement 0.020429 0.001200 NO Predicted change in Energy=-1.336520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191801 -0.756134 -0.892983 2 6 0 0.174406 0.636815 -0.903826 3 6 0 -0.257265 1.063683 -2.254967 4 8 0 -0.637362 -0.086737 -2.955262 5 6 0 -0.221404 -1.214410 -2.236979 6 1 0 0.815837 -1.392773 -0.279902 7 1 0 0.782547 1.304384 -0.308816 8 8 0 -0.338165 2.158400 -2.743759 9 8 0 -0.267867 -2.318264 -2.709307 10 6 0 -1.672581 1.302844 0.225413 11 6 0 -1.233230 0.714767 1.547907 12 6 0 -1.221381 -0.845369 1.537938 13 6 0 -1.663481 -1.425841 0.211527 14 6 0 -2.634494 -0.762982 -0.531737 15 6 0 -2.636324 0.639434 -0.527056 16 1 0 -1.550004 2.375356 0.096023 17 1 0 -1.947654 1.061871 2.306729 18 1 0 -0.262684 1.119479 1.853204 19 1 0 -1.924516 -1.212351 2.297856 20 1 0 -0.243052 -1.239218 1.831383 21 1 0 -1.537258 -2.497265 0.076104 22 1 0 -3.204586 -1.297651 -1.286766 23 1 0 -3.206136 1.178228 -1.279449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393100 0.000000 3 C 2.316979 1.481263 0.000000 4 O 2.321335 2.321828 1.399411 0.000000 5 C 1.478878 2.315382 2.278445 1.400213 0.000000 6 H 1.081942 2.218094 3.329655 3.312864 2.222123 7 H 2.221704 1.081444 2.219606 3.309839 3.327169 8 O 3.492956 2.441988 1.201611 2.274839 3.412668 9 O 2.439380 3.491111 3.412345 2.275243 1.201560 10 C 2.994348 2.264980 2.865763 3.622058 3.808655 11 C 3.186253 2.828164 3.941586 4.612591 4.367021 12 C 2.813258 3.179198 4.354322 4.594066 3.922517 13 C 2.260646 2.979327 3.776077 3.588129 2.849468 14 C 2.849296 3.160348 3.457953 3.212369 2.989086 15 C 3.174871 2.835871 2.970788 3.227903 3.491763 16 H 3.717291 2.644960 2.986439 4.025563 4.482688 17 H 4.256826 3.871882 4.864821 5.542988 5.367185 18 H 3.356489 2.832882 4.108553 4.971587 4.709387 19 H 3.855955 4.251548 5.356142 5.524403 4.844102 20 H 2.800828 3.342923 4.690609 4.939196 4.068495 21 H 2.638240 3.703041 4.444392 3.976133 2.954241 22 H 3.461756 3.912338 3.898720 3.292542 3.131966 23 H 3.929007 3.444168 3.108150 3.317693 3.943375 6 7 8 9 10 6 H 0.000000 7 H 2.697518 0.000000 8 O 4.473605 2.813234 0.000000 9 O 2.816550 4.470940 4.477348 0.000000 10 C 3.703231 2.512579 3.365801 4.868081 0.000000 11 C 3.461399 2.803288 4.615584 5.315550 1.512566 12 C 2.784681 3.470974 5.304302 4.595399 2.557562 13 C 2.527768 3.702423 4.830833 3.357890 2.728735 14 C 3.516368 3.999983 4.324423 3.572342 2.401289 15 C 4.013523 3.489766 3.535896 4.372618 1.391087 16 H 4.465123 2.598398 3.095155 5.616389 1.087221 17 H 4.511410 3.788652 5.412971 6.277548 2.113199 18 H 3.467673 2.408532 4.713504 5.712670 2.161281 19 H 3.766553 4.522929 6.268680 5.388804 3.268746 20 H 2.366928 3.478824 5.699542 4.667207 3.329380 21 H 2.623681 4.470145 5.573568 3.066253 3.805448 22 H 4.145676 4.860474 4.720539 3.419005 3.375840 23 H 4.877029 4.107023 3.366036 4.785747 2.152192 11 12 13 14 15 11 C 0.000000 12 C 1.560213 0.000000 13 C 2.559928 1.513858 0.000000 14 C 2.910705 2.507435 1.390931 0.000000 15 C 2.505957 2.910482 2.399435 1.402425 0.000000 16 H 2.228423 3.544035 3.804644 3.379256 2.140501 17 H 1.098496 2.180844 3.264864 3.443650 2.946702 18 H 1.094969 2.208873 3.337063 3.854489 3.395622 19 H 2.180386 1.098431 2.113407 2.951712 3.451943 20 H 2.208816 1.094693 2.162494 3.395605 3.849587 21 H 3.546236 2.228340 1.087301 2.140359 3.377963 22 H 3.996429 3.480893 2.153211 1.086713 2.156938 23 H 3.478663 3.996482 3.374013 2.157346 1.086775 16 17 18 19 20 16 H 0.000000 17 H 2.602035 0.000000 18 H 2.514380 1.745890 0.000000 19 H 4.226107 2.274358 2.897729 0.000000 20 H 4.217197 2.902867 2.358879 1.745176 0.000000 21 H 4.872679 4.220376 4.226519 2.595604 2.517669 22 H 4.259194 4.478887 4.935252 3.807279 4.300808 23 H 2.463294 3.802366 4.298939 4.489380 4.929623 21 22 23 21 H 0.000000 22 H 2.465050 0.000000 23 H 4.258160 2.475890 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.386611 0.703808 -1.063404 2 6 0 0.374492 -0.689221 -1.070507 3 6 0 1.493160 -1.146072 -0.213764 4 8 0 2.035934 -0.013787 0.404039 5 6 0 1.515260 1.132262 -0.209204 6 1 0 0.029846 1.360069 -1.846116 7 1 0 0.013961 -1.337377 -1.857547 8 8 0 1.912379 -2.250314 0.007082 9 8 0 1.956591 2.226806 0.016510 10 6 0 -1.323341 -1.361548 0.269446 11 6 0 -2.410562 -0.743927 -0.581642 12 6 0 -2.378792 0.815797 -0.558993 13 6 0 -1.275066 1.366313 0.318782 14 6 0 -0.914201 0.676565 1.471480 15 6 0 -0.935735 -0.725431 1.444281 16 1 0 -1.172612 -2.434317 0.177260 17 1 0 -3.371153 -1.087746 -0.174521 18 1 0 -2.372325 -1.129230 -1.605867 19 1 0 -3.328168 1.186062 -0.148945 20 1 0 -2.317363 1.228750 -1.570947 21 1 0 -1.092184 2.436872 0.266997 22 1 0 -0.391825 1.189569 2.274534 23 1 0 -0.428379 -1.285561 2.225258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252528 0.8533254 0.6509131 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6286896802 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.09D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000135 0.001470 0.002522 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683111079 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195049 -0.001641132 -0.000775721 2 6 0.000306553 0.003520675 -0.001772612 3 6 -0.003245249 0.000204407 0.001586798 4 8 0.003284701 0.000036047 -0.001158198 5 6 -0.003814673 -0.000821826 0.000927522 6 1 -0.000412610 0.000381862 0.000757360 7 1 0.000310337 -0.000765815 0.001265981 8 8 0.000817145 0.000331415 -0.000242380 9 8 0.000890450 -0.000343808 -0.000443649 10 6 0.001273329 0.000329579 -0.000852418 11 6 -0.000024772 -0.000685726 0.001475831 12 6 -0.000873671 0.000265298 0.001747438 13 6 0.001637764 -0.000953706 0.000359138 14 6 -0.000115461 0.000586821 -0.001473061 15 6 -0.000509852 -0.000385769 -0.001290881 16 1 -0.000366045 0.000202508 0.000605622 17 1 0.000148769 0.000138802 -0.000281006 18 1 0.000514517 -0.000190182 -0.000773867 19 1 0.000118850 -0.000045225 -0.000164341 20 1 0.000516633 0.000127444 -0.000716046 21 1 -0.000352491 -0.000182767 0.000685666 22 1 -0.000117459 -0.000174091 0.000278832 23 1 -0.000181811 0.000065189 0.000253992 ------------------------------------------------------------------- Cartesian Forces: Max 0.003814673 RMS 0.001116174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001629911 RMS 0.000374322 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01563 0.00397 0.00628 0.00948 0.01184 Eigenvalues --- 0.01574 0.01697 0.01987 0.02141 0.02165 Eigenvalues --- 0.02301 0.02440 0.02692 0.02898 0.03451 Eigenvalues --- 0.03560 0.03737 0.03959 0.04045 0.04308 Eigenvalues --- 0.04559 0.04982 0.05442 0.05783 0.06028 Eigenvalues --- 0.06215 0.06629 0.07159 0.08434 0.09081 Eigenvalues --- 0.10462 0.12766 0.13739 0.14924 0.15551 Eigenvalues --- 0.15681 0.19085 0.22024 0.24185 0.24981 Eigenvalues --- 0.25310 0.25739 0.28149 0.31448 0.32282 Eigenvalues --- 0.32394 0.32471 0.33912 0.33913 0.34280 Eigenvalues --- 0.34833 0.35081 0.35085 0.35107 0.35120 Eigenvalues --- 0.35515 0.39147 0.41792 0.43671 0.44152 Eigenvalues --- 0.47059 1.03754 1.038221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R4 D24 D91 D54 1 0.45461 0.39280 0.17407 -0.14958 -0.14656 D14 D81 D53 D61 D26 1 0.14091 0.14011 -0.13821 0.13809 0.13676 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03646 -0.05011 0.00014 -0.01563 2 R2 0.00914 -0.00500 -0.00073 0.00397 3 R3 -0.00995 -0.00823 -0.00008 0.00628 4 R4 -0.06582 0.39280 -0.00019 0.00948 5 R5 -0.00754 -0.01028 0.00015 0.01184 6 R6 -0.00334 -0.00360 -0.00021 0.01574 7 R7 -0.10737 0.45461 -0.00049 0.01697 8 R8 -0.01167 0.00337 -0.00010 0.01987 9 R9 0.00150 0.00215 -0.00049 0.02141 10 R10 0.00337 -0.00293 -0.00002 0.02165 11 R11 0.00148 0.00346 -0.00029 0.02301 12 R12 0.28715 0.06148 -0.00047 0.02440 13 R13 0.33960 0.00460 -0.00157 0.02692 14 R14 0.01446 -0.00749 0.00072 0.02898 15 R15 0.01690 -0.04985 0.00131 0.03451 16 R16 -0.00019 0.00062 0.00126 0.03560 17 R17 0.00452 0.00513 -0.00182 0.03737 18 R18 -0.00085 0.00036 0.00000 0.03959 19 R19 -0.00946 0.00102 0.00034 0.04045 20 R20 0.04878 -0.00820 -0.00008 0.04308 21 R21 -0.00088 0.00043 -0.00024 0.04559 22 R22 -0.01321 0.00610 0.00049 0.04982 23 R23 0.04039 -0.04587 0.00013 0.05442 24 R24 -0.00016 0.00195 -0.00010 0.05783 25 R25 -0.05807 0.03146 -0.00025 0.06028 26 R26 -0.00048 -0.00156 -0.00024 0.06215 27 R27 -0.00046 -0.00058 -0.00034 0.06629 28 A1 -0.04601 0.00964 -0.00042 0.07159 29 A2 -0.00086 0.00815 -0.00124 0.08434 30 A3 -0.00050 0.08487 -0.00020 0.09081 31 A4 -0.01515 0.03020 0.00071 0.10462 32 A5 0.00048 -0.03458 0.00015 0.12766 33 A6 0.06441 -0.06712 -0.00022 0.13739 34 A7 0.01546 0.01517 0.00015 0.14924 35 A8 -0.07188 0.01009 -0.00021 0.15551 36 A9 0.01044 0.05174 -0.00013 0.15681 37 A10 -0.00916 0.02467 0.00039 0.19085 38 A11 -0.00966 0.00345 -0.00005 0.22024 39 A12 0.06979 -0.08839 0.00014 0.24185 40 A13 0.00299 -0.00692 0.00009 0.24981 41 A14 0.00078 0.00140 0.00029 0.25310 42 A15 -0.00297 0.00643 0.00052 0.25739 43 A16 -0.02453 0.00730 0.00135 0.28149 44 A17 0.02835 -0.00437 0.00197 0.31448 45 A18 -0.01210 -0.00053 0.00068 0.32282 46 A19 -0.01604 0.00527 -0.00030 0.32394 47 A20 -0.09544 0.05175 0.00050 0.32471 48 A21 -0.08635 0.03703 -0.00023 0.33912 49 A22 0.03747 -0.02622 -0.00017 0.33913 50 A23 0.13029 -0.02028 -0.00058 0.34280 51 A24 -0.04504 -0.02836 0.00028 0.34833 52 A25 -0.01102 0.04950 -0.00002 0.35081 53 A26 -0.03991 -0.01002 -0.00008 0.35085 54 A27 -0.00446 0.00091 0.00007 0.35107 55 A28 -0.04154 0.01401 0.00013 0.35120 56 A29 0.00767 -0.00994 -0.00055 0.35515 57 A30 0.01522 -0.00739 0.00048 0.39147 58 A31 -0.00213 0.00534 0.00012 0.41792 59 A32 0.02871 -0.00206 0.00093 0.43671 60 A33 -0.00683 -0.00104 -0.00018 0.44152 61 A34 -0.04239 0.01417 0.00121 0.47059 62 A35 -0.00020 0.00245 0.00004 1.03754 63 A36 0.02022 0.00720 0.00057 1.03822 64 A37 0.01207 -0.01015 0.000001000.00000 65 A38 0.02524 -0.01253 0.000001000.00000 66 A39 -0.01385 -0.00277 0.000001000.00000 67 A40 0.05465 -0.04116 0.000001000.00000 68 A41 0.10472 -0.00914 0.000001000.00000 69 A42 -0.04611 -0.02524 0.000001000.00000 70 A43 -0.04096 0.04893 0.000001000.00000 71 A44 0.00216 -0.01635 0.000001000.00000 72 A45 -0.01751 0.00806 0.000001000.00000 73 A46 -0.02390 0.01932 0.000001000.00000 74 A47 -0.00098 -0.00838 0.000001000.00000 75 A48 0.00738 -0.00041 0.000001000.00000 76 A49 -0.04612 0.01857 0.000001000.00000 77 A50 0.01287 -0.01029 0.000001000.00000 78 A51 0.01854 -0.00067 0.000001000.00000 79 A52 -0.03118 0.12340 0.000001000.00000 80 A53 -0.01749 0.08056 0.000001000.00000 81 D1 0.00603 0.00419 0.000001000.00000 82 D2 0.14404 -0.11012 0.000001000.00000 83 D3 -0.02014 0.00065 0.000001000.00000 84 D4 -0.13267 0.11509 0.000001000.00000 85 D5 0.00535 0.00079 0.000001000.00000 86 D6 -0.15884 0.11155 0.000001000.00000 87 D7 -0.03648 0.05440 0.000001000.00000 88 D8 0.10153 -0.05990 0.000001000.00000 89 D9 -0.06265 0.05086 0.000001000.00000 90 D10 -0.06549 0.04856 0.000001000.00000 91 D11 -0.07244 0.03650 0.000001000.00000 92 D12 0.05558 -0.04600 0.000001000.00000 93 D13 0.04863 -0.05806 0.000001000.00000 94 D14 -0.07839 0.14091 0.000001000.00000 95 D15 -0.08533 0.12885 0.000001000.00000 96 D16 0.13320 -0.05584 0.000001000.00000 97 D17 -0.02714 0.06102 0.000001000.00000 98 D18 -0.03831 0.08194 0.000001000.00000 99 D19 0.00611 0.02224 0.000001000.00000 100 D20 -0.07108 0.04463 0.000001000.00000 101 D21 0.02816 0.00547 0.000001000.00000 102 D22 0.07258 -0.05422 0.000001000.00000 103 D23 -0.00461 -0.03184 0.000001000.00000 104 D24 -0.08945 0.17407 0.000001000.00000 105 D25 -0.04503 0.11438 0.000001000.00000 106 D26 -0.12223 0.13676 0.000001000.00000 107 D27 0.05504 -0.05589 0.000001000.00000 108 D28 0.08354 -0.02334 0.000001000.00000 109 D29 -0.09147 0.04291 0.000001000.00000 110 D30 -0.06298 0.07546 0.000001000.00000 111 D31 0.04085 -0.11549 0.000001000.00000 112 D32 0.06935 -0.08293 0.000001000.00000 113 D33 -0.11421 0.01060 0.000001000.00000 114 D34 0.03508 -0.11257 0.000001000.00000 115 D35 -0.06795 0.01132 0.000001000.00000 116 D36 -0.14057 0.07085 0.000001000.00000 117 D37 -0.09883 0.06658 0.000001000.00000 118 D38 -0.03389 0.04601 0.000001000.00000 119 D39 -0.10651 0.10554 0.000001000.00000 120 D40 -0.06477 0.10128 0.000001000.00000 121 D41 0.08292 -0.08859 0.000001000.00000 122 D42 0.01031 -0.02907 0.000001000.00000 123 D43 0.05205 -0.03333 0.000001000.00000 124 D44 -0.09406 0.08801 0.000001000.00000 125 D45 -0.11952 0.05909 0.000001000.00000 126 D46 0.10160 -0.08537 0.000001000.00000 127 D47 0.10777 -0.07474 0.000001000.00000 128 D48 -0.10408 0.05639 0.000001000.00000 129 D49 0.09555 0.02221 0.000001000.00000 130 D50 0.00182 -0.08765 0.000001000.00000 131 D51 0.02396 -0.09600 0.000001000.00000 132 D52 0.01999 -0.08542 0.000001000.00000 133 D53 0.17884 -0.13821 0.000001000.00000 134 D54 0.20098 -0.14656 0.000001000.00000 135 D55 0.19700 -0.13598 0.000001000.00000 136 D56 0.04145 -0.03905 0.000001000.00000 137 D57 0.06359 -0.04740 0.000001000.00000 138 D58 0.05962 -0.03682 0.000001000.00000 139 D59 -0.06201 0.08500 0.000001000.00000 140 D60 -0.00261 0.05292 0.000001000.00000 141 D61 -0.18504 0.13809 0.000001000.00000 142 D62 -0.12565 0.10601 0.000001000.00000 143 D63 -0.03631 0.03941 0.000001000.00000 144 D64 0.02309 0.00733 0.000001000.00000 145 D65 0.00460 0.00497 0.000001000.00000 146 D66 0.01590 0.00724 0.000001000.00000 147 D67 0.02131 0.00502 0.000001000.00000 148 D68 -0.01297 0.00479 0.000001000.00000 149 D69 -0.00167 0.00706 0.000001000.00000 150 D70 0.00373 0.00484 0.000001000.00000 151 D71 -0.00611 0.00556 0.000001000.00000 152 D72 0.00520 0.00783 0.000001000.00000 153 D73 0.01060 0.00561 0.000001000.00000 154 D74 -0.00149 -0.06964 0.000001000.00000 155 D75 -0.02260 -0.05843 0.000001000.00000 156 D76 -0.01417 -0.05374 0.000001000.00000 157 D77 -0.01051 0.08939 0.000001000.00000 158 D78 -0.17439 0.13539 0.000001000.00000 159 D79 -0.03327 0.03490 0.000001000.00000 160 D80 -0.02783 0.09411 0.000001000.00000 161 D81 -0.19171 0.14011 0.000001000.00000 162 D82 -0.05059 0.03962 0.000001000.00000 163 D83 -0.02465 0.07876 0.000001000.00000 164 D84 -0.18852 0.12476 0.000001000.00000 165 D85 -0.04740 0.02427 0.000001000.00000 166 D86 0.02159 0.03343 0.000001000.00000 167 D87 0.00063 0.04799 0.000001000.00000 168 D88 0.01947 0.02838 0.000001000.00000 169 D89 0.05824 -0.08585 0.000001000.00000 170 D90 -0.01332 -0.04212 0.000001000.00000 171 D91 0.19251 -0.14958 0.000001000.00000 172 D92 0.12096 -0.10585 0.000001000.00000 173 D93 0.05325 -0.05281 0.000001000.00000 174 D94 -0.01830 -0.00909 0.000001000.00000 175 D95 -0.01298 0.00908 0.000001000.00000 176 D96 -0.07290 0.03949 0.000001000.00000 177 D97 0.05940 -0.03309 0.000001000.00000 178 D98 -0.00052 -0.00268 0.000001000.00000 RFO step: Lambda0=1.183428968D-06 Lambda=-5.25837726D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01252450 RMS(Int)= 0.00020322 Iteration 2 RMS(Cart)= 0.00018507 RMS(Int)= 0.00006742 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63258 0.00163 0.00000 0.00346 0.00333 2.63591 R2 2.79467 0.00049 0.00000 0.00163 0.00160 2.79628 R3 2.04457 0.00000 0.00000 0.00025 0.00028 2.04485 R4 5.65850 -0.00034 0.00000 -0.03999 -0.03995 5.61855 R5 2.79918 -0.00045 0.00000 -0.00118 -0.00118 2.79800 R6 2.04363 0.00027 0.00000 0.00072 0.00074 2.04437 R7 5.63011 0.00042 0.00000 -0.01999 -0.01994 5.61017 R8 2.64450 0.00048 0.00000 0.00093 0.00097 2.64547 R9 2.27072 0.00034 0.00000 0.00009 0.00009 2.27080 R10 2.64602 0.00035 0.00000 0.00058 0.00060 2.64662 R11 2.27062 0.00045 0.00000 0.00011 0.00011 2.27073 R12 4.47285 -0.00037 0.00000 -0.09601 -0.09600 4.37685 R13 4.55147 -0.00049 0.00000 -0.10433 -0.10430 4.44717 R14 2.85834 0.00111 0.00000 0.00407 0.00400 2.86234 R15 2.62877 0.00101 0.00000 0.00193 0.00192 2.63069 R16 2.05455 0.00009 0.00000 0.00039 0.00039 2.05494 R17 2.94837 -0.00019 0.00000 -0.00258 -0.00257 2.94580 R18 2.07586 -0.00024 0.00000 -0.00079 -0.00079 2.07506 R19 2.06919 0.00001 0.00000 0.00060 0.00057 2.06976 R20 2.86078 0.00059 0.00000 0.00187 0.00182 2.86260 R21 2.07573 -0.00017 0.00000 -0.00062 -0.00062 2.07511 R22 2.06867 -0.00002 0.00000 0.00025 0.00021 2.06888 R23 2.62848 0.00113 0.00000 0.00223 0.00222 2.63069 R24 2.05470 0.00005 0.00000 0.00021 0.00021 2.05491 R25 2.65020 -0.00006 0.00000 0.00074 0.00072 2.65092 R26 2.05359 -0.00004 0.00000 -0.00003 -0.00003 2.05356 R27 2.05371 -0.00005 0.00000 -0.00010 -0.00010 2.05361 A1 1.87474 0.00001 0.00000 0.00068 0.00067 1.87541 A2 2.21426 -0.00014 0.00000 -0.00185 -0.00193 2.21233 A3 0.80597 -0.00009 0.00000 -0.00405 -0.00405 0.80192 A4 2.08723 0.00016 0.00000 0.00308 0.00316 2.09039 A5 1.95903 0.00010 0.00000 0.00809 0.00800 1.96702 A6 2.15566 -0.00020 0.00000 -0.00990 -0.00987 2.14580 A7 1.87432 0.00004 0.00000 0.00097 0.00101 1.87533 A8 2.22172 -0.00027 0.00000 -0.00385 -0.00400 2.21773 A9 0.81281 -0.00039 0.00000 -0.00668 -0.00670 0.80612 A10 2.08043 0.00029 0.00000 0.00581 0.00589 2.08632 A11 1.94037 0.00031 0.00000 0.00980 0.00974 1.95011 A12 2.17522 -0.00041 0.00000 -0.01331 -0.01332 2.16190 A13 1.87414 -0.00005 0.00000 0.00194 0.00152 1.87566 A14 2.28261 -0.00018 0.00000 -0.00110 -0.00142 2.28119 A15 2.12597 0.00026 0.00000 0.00055 0.00023 2.12621 A16 1.90146 0.00072 0.00000 0.00442 0.00435 1.90581 A17 1.87510 -0.00040 0.00000 0.00084 0.00051 1.87561 A18 2.28198 0.00016 0.00000 -0.00022 -0.00039 2.28159 A19 2.12555 0.00028 0.00000 0.00060 0.00043 2.12598 A20 1.78160 0.00048 0.00000 0.01980 0.01987 1.80147 A21 1.77466 0.00024 0.00000 0.01836 0.01844 1.79310 A22 1.44886 0.00001 0.00000 -0.00464 -0.00465 1.44421 A23 1.47203 -0.00019 0.00000 -0.00006 -0.00006 1.47197 A24 2.16962 0.00034 0.00000 0.00898 0.00898 2.17860 A25 2.08147 0.00015 0.00000 0.00179 0.00181 2.08329 A26 2.04299 -0.00019 0.00000 -0.00463 -0.00461 2.03838 A27 2.07622 -0.00001 0.00000 0.00128 0.00123 2.07746 A28 1.96643 0.00011 0.00000 0.00117 0.00116 1.96759 A29 1.86734 -0.00001 0.00000 0.00097 0.00100 1.86834 A30 1.93643 -0.00022 0.00000 -0.00440 -0.00449 1.93194 A31 1.90215 0.00002 0.00000 0.00208 0.00206 1.90420 A32 1.94404 0.00002 0.00000 -0.00331 -0.00324 1.94080 A33 1.84115 0.00009 0.00000 0.00402 0.00403 1.84518 A34 1.96796 -0.00014 0.00000 -0.00154 -0.00155 1.96640 A35 1.90160 0.00009 0.00000 0.00441 0.00440 1.90599 A36 1.94425 0.00012 0.00000 -0.00434 -0.00432 1.93994 A37 1.86619 0.00015 0.00000 0.00448 0.00450 1.87069 A38 1.93682 -0.00028 0.00000 -0.00752 -0.00765 1.92917 A39 1.84048 0.00008 0.00000 0.00572 0.00575 1.84623 A40 1.45292 0.00017 0.00000 -0.00537 -0.00536 1.44756 A41 1.47130 -0.00037 0.00000 -0.00225 -0.00223 1.46907 A42 2.16999 0.00041 0.00000 0.01126 0.01125 2.18124 A43 2.08213 0.00021 0.00000 0.00234 0.00236 2.08449 A44 2.04100 -0.00017 0.00000 -0.00249 -0.00250 2.03850 A45 2.07611 -0.00009 0.00000 -0.00101 -0.00103 2.07509 A46 2.06654 0.00008 0.00000 0.00010 0.00009 2.06663 A47 2.09789 -0.00018 0.00000 -0.00027 -0.00028 2.09761 A48 2.08706 0.00014 0.00000 0.00203 0.00202 2.08909 A49 2.06894 -0.00033 0.00000 -0.00184 -0.00185 2.06709 A50 2.09590 0.00011 0.00000 0.00147 0.00146 2.09736 A51 2.08764 0.00025 0.00000 0.00230 0.00229 2.08994 A52 1.73428 0.00012 0.00000 0.00812 0.00808 1.74235 A53 1.75590 -0.00014 0.00000 0.00747 0.00742 1.76332 D1 0.00495 0.00002 0.00000 0.00270 0.00270 0.00765 D2 -2.64420 -0.00023 0.00000 -0.00555 -0.00555 -2.64974 D3 1.80242 0.00037 0.00000 0.01468 0.01463 1.81705 D4 2.65602 0.00013 0.00000 0.00781 0.00781 2.66383 D5 0.00687 -0.00012 0.00000 -0.00044 -0.00044 0.00643 D6 -1.82970 0.00048 0.00000 0.01978 0.01974 -1.80996 D7 -1.81734 -0.00010 0.00000 -0.00760 -0.00752 -1.82486 D8 1.81669 -0.00035 0.00000 -0.01585 -0.01577 1.80092 D9 -0.01988 0.00025 0.00000 0.00438 0.00441 -0.01547 D10 -0.12996 0.00083 0.00000 0.02006 0.02006 -0.10990 D11 3.04782 -0.00054 0.00000 -0.01958 -0.01957 3.02825 D12 -2.82329 0.00082 0.00000 0.01698 0.01701 -2.80628 D13 0.35450 -0.00055 0.00000 -0.02266 -0.02263 0.33187 D14 0.72567 0.00074 0.00000 0.01635 0.01631 0.74198 D15 -2.37973 -0.00063 0.00000 -0.02329 -0.02333 -2.40306 D16 1.32672 -0.00029 0.00000 -0.01882 -0.01890 1.30783 D17 -2.35810 -0.00022 0.00000 -0.01398 -0.01407 -2.37217 D18 -2.02618 0.00000 0.00000 0.00722 0.00726 -2.01893 D19 2.15453 -0.00019 0.00000 0.00450 0.00451 2.15904 D20 0.03521 -0.00015 0.00000 0.00026 0.00025 0.03546 D21 2.63052 0.00011 0.00000 0.01528 0.01532 2.64584 D22 0.52805 -0.00008 0.00000 0.01257 0.01257 0.54061 D23 -1.59128 -0.00004 0.00000 0.00832 0.00831 -1.58296 D24 -0.08510 -0.00008 0.00000 0.01085 0.01086 -0.07424 D25 -2.18757 -0.00027 0.00000 0.00813 0.00811 -2.17946 D26 1.97629 -0.00022 0.00000 0.00389 0.00385 1.98014 D27 0.12174 -0.00085 0.00000 -0.02454 -0.02454 0.09720 D28 -3.05273 0.00039 0.00000 0.02535 0.02534 -3.02739 D29 2.81789 -0.00081 0.00000 -0.02015 -0.02018 2.79771 D30 -0.35658 0.00043 0.00000 0.02974 0.02970 -0.32688 D31 -0.73986 -0.00047 0.00000 -0.01837 -0.01831 -0.75817 D32 2.36885 0.00077 0.00000 0.03152 0.03157 2.40042 D33 -1.30983 0.00046 0.00000 0.01823 0.01826 -1.29157 D34 2.37492 0.00027 0.00000 0.01072 0.01076 2.38568 D35 1.98778 0.00027 0.00000 -0.00004 -0.00009 1.98769 D36 -2.19287 0.00052 0.00000 0.00379 0.00380 -2.18908 D37 -0.07412 0.00026 0.00000 0.00425 0.00426 -0.06986 D38 -2.64987 -0.00008 0.00000 -0.00982 -0.00988 -2.65976 D39 -0.54734 0.00017 0.00000 -0.00598 -0.00600 -0.55334 D40 1.57141 -0.00009 0.00000 -0.00553 -0.00554 1.56588 D41 0.04849 0.00050 0.00000 -0.00201 -0.00207 0.04642 D42 2.15102 0.00075 0.00000 0.00183 0.00181 2.15283 D43 -2.01341 0.00049 0.00000 0.00228 0.00228 -2.01113 D44 -0.20600 0.00128 0.00000 0.03727 0.03731 -0.16869 D45 2.96489 0.00018 0.00000 -0.00714 -0.00715 2.95774 D46 0.20921 -0.00132 0.00000 -0.03580 -0.03581 0.17340 D47 -2.96464 -0.00009 0.00000 -0.00049 -0.00048 -2.96512 D48 0.30231 0.00001 0.00000 0.01011 0.01022 0.31253 D49 -0.33363 0.00027 0.00000 -0.00463 -0.00471 -0.33834 D50 -0.78511 0.00022 0.00000 0.00025 0.00026 -0.78485 D51 -2.87519 0.00014 0.00000 -0.00365 -0.00363 -2.87882 D52 1.40815 0.00015 0.00000 -0.00672 -0.00667 1.40148 D53 0.60214 -0.00003 0.00000 -0.00298 -0.00300 0.59914 D54 -1.48794 -0.00011 0.00000 -0.00688 -0.00689 -1.49483 D55 2.79540 -0.00010 0.00000 -0.00995 -0.00993 2.78547 D56 -2.96861 -0.00014 0.00000 -0.00654 -0.00655 -2.97515 D57 1.22450 -0.00022 0.00000 -0.01043 -0.01044 1.21406 D58 -0.77535 -0.00021 0.00000 -0.01350 -0.01348 -0.78883 D59 0.74507 -0.00005 0.00000 -0.00370 -0.00372 0.74135 D60 -2.13193 -0.00021 0.00000 -0.01221 -0.01223 -2.14416 D61 -0.62884 0.00008 0.00000 0.00213 0.00213 -0.62671 D62 2.77734 -0.00008 0.00000 -0.00638 -0.00637 2.77097 D63 2.95008 0.00023 0.00000 0.00719 0.00719 2.95727 D64 0.07308 0.00007 0.00000 -0.00131 -0.00132 0.07176 D65 -0.00870 0.00010 0.00000 0.00249 0.00249 -0.00622 D66 -2.07768 -0.00006 0.00000 -0.00508 -0.00511 -2.08279 D67 2.18231 -0.00028 0.00000 -0.01222 -0.01227 2.17003 D68 2.06113 0.00017 0.00000 0.00580 0.00583 2.06697 D69 -0.00785 0.00001 0.00000 -0.00176 -0.00176 -0.00961 D70 -2.03104 -0.00021 0.00000 -0.00891 -0.00893 -2.03997 D71 -2.19783 0.00030 0.00000 0.01006 0.01012 -2.18772 D72 2.01637 0.00013 0.00000 0.00249 0.00252 2.01889 D73 -0.00682 -0.00009 0.00000 -0.00465 -0.00464 -0.01147 D74 -0.62579 0.00029 0.00000 0.00922 0.00925 -0.61654 D75 1.57993 0.00028 0.00000 0.00485 0.00490 1.58482 D76 -2.64196 0.00036 0.00000 0.00799 0.00804 -2.63392 D77 0.79740 -0.00039 0.00000 -0.00685 -0.00686 0.79055 D78 -0.59124 -0.00001 0.00000 -0.00052 -0.00052 -0.59176 D79 2.98308 0.00013 0.00000 0.00257 0.00258 2.98566 D80 2.88695 -0.00027 0.00000 0.00063 0.00063 2.88758 D81 1.49831 0.00011 0.00000 0.00696 0.00696 1.50527 D82 -1.21055 0.00026 0.00000 0.01005 0.01006 -1.20049 D83 -1.39762 -0.00023 0.00000 0.00609 0.00604 -1.39159 D84 -2.78627 0.00015 0.00000 0.01242 0.01237 -2.77389 D85 0.78806 0.00030 0.00000 0.01551 0.01547 0.80353 D86 -1.57825 0.00002 0.00000 0.00334 0.00331 -1.57495 D87 0.62994 -0.00028 0.00000 -0.00783 -0.00780 0.62213 D88 2.64457 -0.00019 0.00000 -0.00305 -0.00308 2.64149 D89 -0.74565 0.00004 0.00000 0.00699 0.00699 -0.73866 D90 2.12708 0.00026 0.00000 0.01501 0.01500 2.14209 D91 0.63242 -0.00003 0.00000 -0.00110 -0.00110 0.63132 D92 -2.77803 0.00019 0.00000 0.00692 0.00691 -2.77112 D93 -2.95061 -0.00020 0.00000 -0.00460 -0.00461 -2.95522 D94 -0.07788 0.00003 0.00000 0.00342 0.00341 -0.07447 D95 -0.00586 0.00009 0.00000 0.00093 0.00093 -0.00493 D96 2.87242 0.00023 0.00000 0.00927 0.00927 2.88169 D97 -2.88030 -0.00009 0.00000 -0.00667 -0.00669 -2.88699 D98 -0.00202 0.00005 0.00000 0.00167 0.00166 -0.00037 Item Value Threshold Converged? Maximum Force 0.001630 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.059975 0.001800 NO RMS Displacement 0.012522 0.001200 NO Predicted change in Energy=-2.728886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170867 -0.755378 -0.885997 2 6 0 0.155997 0.639371 -0.895879 3 6 0 -0.261860 1.069327 -2.249699 4 8 0 -0.607408 -0.081454 -2.968088 5 6 0 -0.226916 -1.213019 -2.235782 6 1 0 0.784100 -1.392019 -0.261858 7 1 0 0.756736 1.302205 -0.287496 8 8 0 -0.313585 2.163745 -2.743210 9 8 0 -0.252375 -2.315046 -2.714094 10 6 0 -1.671756 1.300326 0.217988 11 6 0 -1.225127 0.713557 1.541051 12 6 0 -1.216102 -0.845261 1.536377 13 6 0 -1.664456 -1.427658 0.211809 14 6 0 -2.637641 -0.766119 -0.531986 15 6 0 -2.639373 0.636684 -0.531172 16 1 0 -1.551505 2.373754 0.092330 17 1 0 -1.931080 1.066551 2.304462 18 1 0 -0.248298 1.114422 1.832138 19 1 0 -1.910110 -1.212814 2.303897 20 1 0 -0.231523 -1.235424 1.813821 21 1 0 -1.542378 -2.500306 0.081451 22 1 0 -3.214267 -1.304744 -1.279181 23 1 0 -3.216790 1.175563 -1.277608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394863 0.000000 3 C 2.318724 1.480640 0.000000 4 O 2.322711 2.323021 1.399923 0.000000 5 C 1.479725 2.318040 2.282656 1.400531 0.000000 6 H 1.082089 2.218793 3.332232 3.313240 2.224988 7 H 2.221507 1.081835 2.223063 3.310736 3.330127 8 O 3.493596 2.440667 1.201657 2.275482 3.415777 9 O 2.440007 3.493029 3.416099 2.275850 1.201621 10 C 2.973207 2.240143 2.851429 3.632249 3.798086 11 C 3.161824 2.802077 3.927370 4.620168 4.355753 12 C 2.792786 3.162697 4.348631 4.609133 3.917004 13 C 2.241774 2.968776 3.776405 3.611283 2.846629 14 C 2.830751 3.148369 3.458863 3.244257 2.985671 15 C 3.156134 2.819062 2.965313 3.253177 3.485261 16 H 3.703397 2.626824 2.974863 4.035532 4.476559 17 H 4.232805 3.844549 4.850432 5.556061 5.358585 18 H 3.325674 2.798429 4.082109 4.959965 4.686728 19 H 3.836031 4.235321 5.353515 5.547146 4.841676 20 H 2.771530 3.317755 4.671722 4.933517 4.049668 21 H 2.629817 3.700975 4.451546 4.003087 2.959243 22 H 3.451888 3.909627 3.910860 3.338347 3.138115 23 H 3.918943 3.436410 3.112533 3.353609 3.944968 6 7 8 9 10 6 H 0.000000 7 H 2.694486 0.000000 8 O 4.472749 2.813960 0.000000 9 O 2.817751 4.471150 4.479303 0.000000 10 C 3.675623 2.480543 3.370285 4.866483 0.000000 11 C 3.423583 2.760050 4.613984 5.312714 1.514685 12 C 2.744704 3.439508 5.308815 4.599514 2.559162 13 C 2.494205 3.682884 4.843054 3.367839 2.728001 14 C 3.488986 3.982403 4.344519 3.584725 2.401164 15 C 3.988525 3.469273 3.554478 4.378996 1.392100 16 H 4.445396 2.573026 3.101103 5.616813 1.087427 17 H 4.472445 3.741409 5.412867 6.280059 2.115485 18 H 3.425334 2.353340 4.694588 5.694690 2.160156 19 H 3.724779 4.489177 6.278800 5.398447 3.274706 20 H 2.316129 3.439732 5.685738 4.654893 3.324302 21 H 2.599742 4.458827 5.589455 3.084396 3.805283 22 H 4.126681 4.852679 4.752658 3.442744 3.377461 23 H 4.861209 4.096983 3.398984 4.799541 2.153951 11 12 13 14 15 11 C 0.000000 12 C 1.558851 0.000000 13 C 2.558260 1.514822 0.000000 14 C 2.912408 2.511008 1.392104 0.000000 15 C 2.510002 2.914896 2.400831 1.402804 0.000000 16 H 2.227458 3.543984 3.804966 3.380571 2.142340 17 H 1.098076 2.180865 3.266705 3.450123 2.954199 18 H 1.095272 2.205556 3.330637 3.851555 3.395690 19 H 2.182210 1.098102 2.117389 2.961599 3.462670 20 H 2.204581 1.094805 2.157937 3.393002 3.847275 21 H 3.544008 2.227653 1.087414 2.140866 3.379262 22 H 3.997990 3.482980 2.154083 1.086699 2.158509 23 H 3.482099 4.000624 3.377109 2.159050 1.086724 16 17 18 19 20 16 H 0.000000 17 H 2.597381 0.000000 18 H 2.512210 1.748467 0.000000 19 H 4.228841 2.279461 2.898310 0.000000 20 H 4.210944 2.903155 2.349978 1.748811 0.000000 21 H 4.874080 4.220821 4.219693 2.594635 2.513836 22 H 4.263469 4.484652 4.932509 3.814148 4.297467 23 H 2.466894 3.807383 4.299559 4.498771 4.927638 21 22 23 21 H 0.000000 22 H 2.464934 0.000000 23 H 4.261773 2.480309 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.369649 0.702188 -1.045227 2 6 0 0.363995 -0.692653 -1.050578 3 6 0 1.490241 -1.144448 -0.202200 4 8 0 2.055276 -0.007066 0.386768 5 6 0 1.505241 1.138160 -0.202644 6 1 0 -0.002654 1.354245 -1.824412 7 1 0 -0.006956 -1.340221 -1.833788 8 8 0 1.928569 -2.245382 -0.002724 9 8 0 1.953787 2.233847 0.002706 10 6 0 -1.312371 -1.363449 0.275346 11 6 0 -2.398768 -0.754872 -0.587002 12 6 0 -2.380275 0.803759 -0.568513 13 6 0 -1.284792 1.364124 0.314999 14 6 0 -0.923311 0.681077 1.472899 15 6 0 -0.934581 -0.721517 1.451417 16 1 0 -1.160755 -2.436693 0.187835 17 1 0 -3.360036 -1.107585 -0.190353 18 1 0 -2.341104 -1.139541 -1.610879 19 1 0 -3.336227 1.171684 -0.172766 20 1 0 -2.301551 1.209928 -1.582135 21 1 0 -1.112971 2.436584 0.262307 22 1 0 -0.414552 1.203071 2.278878 23 1 0 -0.434419 -1.276859 2.240341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2268490 0.8534552 0.6501220 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8936543943 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.09D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001345 -0.000300 -0.002014 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683332180 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001682125 -0.002713935 0.000142312 2 6 -0.002227035 0.003553116 0.000178008 3 6 0.003545643 -0.000523311 -0.000952649 4 8 -0.000427912 0.000038685 0.000413026 5 6 0.001618010 0.000220952 -0.000408324 6 1 0.000410771 0.000504446 -0.000453485 7 1 0.000815573 -0.000768358 -0.000105142 8 8 -0.001517711 0.000197514 0.000485553 9 8 -0.000901258 -0.000103187 0.000212659 10 6 0.002969255 -0.000221636 -0.000573765 11 6 -0.000534518 -0.000113749 0.001119257 12 6 -0.000494813 0.000121901 0.000836496 13 6 0.002600658 -0.000182006 -0.000121623 14 6 -0.001372633 0.002737172 -0.001126699 15 6 -0.001853174 -0.002673370 -0.000703283 16 1 -0.000567197 0.000106782 0.000458031 17 1 0.000097033 0.000192784 -0.000064325 18 1 -0.000067526 -0.000004315 -0.000281893 19 1 0.000091820 -0.000040033 -0.000109830 20 1 -0.000008166 -0.000138864 0.000175480 21 1 -0.000320521 -0.000146210 0.000565133 22 1 -0.000077445 -0.000084923 0.000155403 23 1 -0.000096728 0.000040546 0.000159659 ------------------------------------------------------------------- Cartesian Forces: Max 0.003553116 RMS 0.001152316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002195471 RMS 0.000358724 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01629 0.00304 0.00619 0.00941 0.01257 Eigenvalues --- 0.01564 0.01719 0.01978 0.02109 0.02162 Eigenvalues --- 0.02297 0.02432 0.02590 0.02890 0.03463 Eigenvalues --- 0.03548 0.03947 0.03991 0.04136 0.04330 Eigenvalues --- 0.04531 0.04936 0.05467 0.05762 0.06047 Eigenvalues --- 0.06214 0.06630 0.07146 0.08384 0.09126 Eigenvalues --- 0.10543 0.12795 0.13736 0.14970 0.15573 Eigenvalues --- 0.15702 0.19074 0.22067 0.24209 0.25000 Eigenvalues --- 0.25300 0.25690 0.28121 0.31296 0.32242 Eigenvalues --- 0.32391 0.32415 0.33911 0.33913 0.34270 Eigenvalues --- 0.34753 0.35081 0.35085 0.35107 0.35119 Eigenvalues --- 0.35500 0.39208 0.41783 0.43676 0.44222 Eigenvalues --- 0.47135 1.03754 1.038221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R4 R12 D24 D91 1 0.46281 0.40918 0.18588 0.14753 -0.14466 R13 D54 D14 D61 D53 1 0.13783 -0.13563 0.13513 0.13472 -0.13440 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05155 -0.05129 -0.00092 -0.01629 2 R2 0.00755 -0.00468 -0.00034 0.00304 3 R3 -0.00628 -0.00768 -0.00004 0.00619 4 R4 -0.09697 0.40918 -0.00007 0.00941 5 R5 -0.00223 -0.00900 -0.00031 0.01257 6 R6 -0.00452 -0.00329 -0.00046 0.01564 7 R7 -0.12473 0.46281 -0.00021 0.01719 8 R8 -0.01315 0.00290 0.00025 0.01978 9 R9 0.00161 0.00224 -0.00025 0.02109 10 R10 -0.00474 -0.00270 -0.00001 0.02162 11 R11 0.00159 0.00359 -0.00003 0.02297 12 R12 0.30230 0.18588 -0.00004 0.02432 13 R13 0.33605 0.13783 -0.00069 0.02590 14 R14 0.01984 -0.00843 0.00067 0.02890 15 R15 0.03850 -0.05031 0.00002 0.03463 16 R16 -0.00011 0.00046 0.00006 0.03548 17 R17 -0.00356 0.00655 0.00007 0.03947 18 R18 -0.00108 0.00063 -0.00046 0.03991 19 R19 -0.00987 0.00085 0.00133 0.04136 20 R20 0.02453 -0.00903 0.00079 0.04330 21 R21 -0.00107 0.00093 -0.00022 0.04531 22 R22 -0.01342 0.00560 0.00020 0.04936 23 R23 0.04318 -0.04645 0.00012 0.05467 24 R24 -0.00012 0.00165 0.00029 0.05762 25 R25 -0.04039 0.03391 0.00049 0.06047 26 R26 -0.00052 -0.00148 0.00018 0.06214 27 R27 -0.00051 -0.00046 -0.00026 0.06630 28 A1 -0.03730 0.00823 -0.00020 0.07146 29 A2 -0.01257 0.00836 -0.00063 0.08384 30 A3 -0.00002 0.08678 0.00006 0.09126 31 A4 -0.01482 0.02536 0.00020 0.10543 32 A5 0.00346 -0.04066 0.00057 0.12795 33 A6 0.06352 -0.05309 0.00004 0.13736 34 A7 -0.00034 0.01494 0.00006 0.14970 35 A8 -0.05352 0.01020 -0.00005 0.15573 36 A9 0.00756 0.05576 -0.00004 0.15702 37 A10 -0.01232 0.01890 0.00022 0.19074 38 A11 0.00160 -0.00813 0.00005 0.22067 39 A12 0.06318 -0.06934 0.00010 0.24209 40 A13 0.01231 -0.00785 0.00010 0.25000 41 A14 -0.00185 0.00126 -0.00002 0.25300 42 A15 -0.01098 0.00620 0.00003 0.25690 43 A16 -0.02129 0.00415 0.00074 0.28121 44 A17 0.02769 -0.00437 0.00126 0.31296 45 A18 -0.00999 -0.00062 0.00029 0.32242 46 A19 -0.01776 0.00499 0.00009 0.32391 47 A20 -0.09115 0.02582 0.00019 0.32415 48 A21 -0.08625 0.01003 -0.00012 0.33911 49 A22 0.05135 -0.01753 0.00001 0.33913 50 A23 0.11731 -0.02341 -0.00054 0.34270 51 A24 -0.04400 -0.03725 0.00013 0.34753 52 A25 -0.00214 0.04543 -0.00002 0.35081 53 A26 -0.05468 -0.00573 -0.00005 0.35085 54 A27 0.00142 0.00201 -0.00002 0.35107 55 A28 -0.04358 0.01426 0.00011 0.35119 56 A29 0.01339 -0.01256 -0.00072 0.35500 57 A30 0.01054 -0.00052 -0.00106 0.39208 58 A31 -0.00304 0.00084 0.00006 0.41783 59 A32 0.03096 0.00132 0.00132 0.43676 60 A33 -0.00684 -0.00517 -0.00006 0.44222 61 A34 -0.05029 0.01529 0.00324 0.47135 62 A35 -0.00033 -0.00227 0.00002 1.03754 63 A36 0.03109 0.01097 0.00002 1.03822 64 A37 0.01721 -0.01472 0.000001000.00000 65 A38 0.01478 -0.00448 0.000001000.00000 66 A39 -0.01067 -0.00726 0.000001000.00000 67 A40 0.06559 -0.03068 0.000001000.00000 68 A41 0.10669 -0.01256 0.000001000.00000 69 A42 -0.04811 -0.03428 0.000001000.00000 70 A43 -0.00345 0.04476 0.000001000.00000 71 A44 -0.00159 -0.01301 0.000001000.00000 72 A45 -0.04973 0.00954 0.000001000.00000 73 A46 -0.04804 0.01938 0.000001000.00000 74 A47 0.01211 -0.00851 0.000001000.00000 75 A48 0.02108 -0.00233 0.000001000.00000 76 A49 -0.05259 0.01952 0.000001000.00000 77 A50 0.01336 -0.01102 0.000001000.00000 78 A51 0.02473 -0.00249 0.000001000.00000 79 A52 -0.02997 0.10708 0.000001000.00000 80 A53 -0.02022 0.06568 0.000001000.00000 81 D1 0.00469 0.00636 0.000001000.00000 82 D2 0.14871 -0.09475 0.000001000.00000 83 D3 0.00790 -0.01352 0.000001000.00000 84 D4 -0.13960 0.10366 0.000001000.00000 85 D5 0.00441 0.00255 0.000001000.00000 86 D6 -0.13640 0.08379 0.000001000.00000 87 D7 -0.03434 0.06480 0.000001000.00000 88 D8 0.10968 -0.03631 0.000001000.00000 89 D9 -0.03113 0.04492 0.000001000.00000 90 D10 -0.06235 0.04075 0.000001000.00000 91 D11 -0.08313 0.03893 0.000001000.00000 92 D12 0.06861 -0.04332 0.000001000.00000 93 D13 0.04783 -0.04514 0.000001000.00000 94 D14 -0.07267 0.13513 0.000001000.00000 95 D15 -0.09345 0.13331 0.000001000.00000 96 D16 0.12660 -0.02724 0.000001000.00000 97 D17 -0.03872 0.07581 0.000001000.00000 98 D18 -0.02021 0.06645 0.000001000.00000 99 D19 0.01601 0.01167 0.000001000.00000 100 D20 -0.06074 0.03849 0.000001000.00000 101 D21 0.03681 -0.01633 0.000001000.00000 102 D22 0.07302 -0.07111 0.000001000.00000 103 D23 -0.00372 -0.04428 0.000001000.00000 104 D24 -0.08802 0.14753 0.000001000.00000 105 D25 -0.05180 0.09275 0.000001000.00000 106 D26 -0.12855 0.11958 0.000001000.00000 107 D27 0.05416 -0.05160 0.000001000.00000 108 D28 0.09047 -0.02462 0.000001000.00000 109 D29 -0.09091 0.03774 0.000001000.00000 110 D30 -0.05459 0.06472 0.000001000.00000 111 D31 0.04597 -0.11500 0.000001000.00000 112 D32 0.08229 -0.08801 0.000001000.00000 113 D33 -0.11831 -0.01446 0.000001000.00000 114 D34 0.04014 -0.12500 0.000001000.00000 115 D35 -0.03844 0.01583 0.000001000.00000 116 D36 -0.07642 0.07021 0.000001000.00000 117 D37 -0.07300 0.06215 0.000001000.00000 118 D38 -0.03786 0.06354 0.000001000.00000 119 D39 -0.07584 0.11792 0.000001000.00000 120 D40 -0.07243 0.10986 0.000001000.00000 121 D41 0.08396 -0.07141 0.000001000.00000 122 D42 0.04598 -0.01703 0.000001000.00000 123 D43 0.04940 -0.02508 0.000001000.00000 124 D44 -0.09290 0.07889 0.000001000.00000 125 D45 -0.12522 0.05478 0.000001000.00000 126 D46 0.09782 -0.07483 0.000001000.00000 127 D47 0.11634 -0.07320 0.000001000.00000 128 D48 -0.10738 0.03967 0.000001000.00000 129 D49 0.10347 0.03021 0.000001000.00000 130 D50 0.01059 -0.08581 0.000001000.00000 131 D51 0.03147 -0.08704 0.000001000.00000 132 D52 0.02672 -0.07365 0.000001000.00000 133 D53 0.17916 -0.13440 0.000001000.00000 134 D54 0.20003 -0.13563 0.000001000.00000 135 D55 0.19528 -0.12224 0.000001000.00000 136 D56 0.04465 -0.03294 0.000001000.00000 137 D57 0.06552 -0.03418 0.000001000.00000 138 D58 0.06077 -0.02078 0.000001000.00000 139 D59 -0.05641 0.09048 0.000001000.00000 140 D60 0.00329 0.06455 0.000001000.00000 141 D61 -0.18661 0.13472 0.000001000.00000 142 D62 -0.12691 0.10879 0.000001000.00000 143 D63 -0.03521 0.03257 0.000001000.00000 144 D64 0.02449 0.00664 0.000001000.00000 145 D65 0.00111 0.00439 0.000001000.00000 146 D66 0.01142 0.01473 0.000001000.00000 147 D67 0.00659 0.01859 0.000001000.00000 148 D68 -0.01141 -0.00186 0.000001000.00000 149 D69 -0.00111 0.00849 0.000001000.00000 150 D70 -0.00594 0.01235 0.000001000.00000 151 D71 -0.00371 -0.00689 0.000001000.00000 152 D72 0.00660 0.00345 0.000001000.00000 153 D73 0.00177 0.00731 0.000001000.00000 154 D74 0.00443 -0.07576 0.000001000.00000 155 D75 -0.02141 -0.05649 0.000001000.00000 156 D76 -0.01274 -0.05785 0.000001000.00000 157 D77 -0.01322 0.08809 0.000001000.00000 158 D78 -0.17826 0.13162 0.000001000.00000 159 D79 -0.03343 0.02989 0.000001000.00000 160 D80 -0.03240 0.08470 0.000001000.00000 161 D81 -0.19744 0.12823 0.000001000.00000 162 D82 -0.05261 0.02650 0.000001000.00000 163 D83 -0.02789 0.06562 0.000001000.00000 164 D84 -0.19293 0.10914 0.000001000.00000 165 D85 -0.04810 0.00742 0.000001000.00000 166 D86 0.02446 0.03266 0.000001000.00000 167 D87 -0.00699 0.05739 0.000001000.00000 168 D88 0.01468 0.03386 0.000001000.00000 169 D89 0.04511 -0.09149 0.000001000.00000 170 D90 -0.01539 -0.05519 0.000001000.00000 171 D91 0.18618 -0.14466 0.000001000.00000 172 D92 0.12568 -0.10835 0.000001000.00000 173 D93 0.05060 -0.04614 0.000001000.00000 174 D94 -0.00991 -0.00984 0.000001000.00000 175 D95 0.00104 0.00759 0.000001000.00000 176 D96 -0.06004 0.03210 0.000001000.00000 177 D97 0.06255 -0.02756 0.000001000.00000 178 D98 0.00147 -0.00305 0.000001000.00000 RFO step: Lambda0=5.205435743D-05 Lambda=-2.18793193D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01038186 RMS(Int)= 0.00008695 Iteration 2 RMS(Cart)= 0.00007969 RMS(Int)= 0.00004719 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 0.00175 0.00000 0.00170 0.00167 2.63758 R2 2.79628 -0.00025 0.00000 -0.00095 -0.00102 2.79526 R3 2.04485 -0.00026 0.00000 -0.00141 -0.00141 2.04345 R4 5.61855 -0.00014 0.00000 0.02361 0.02361 5.64215 R5 2.79800 -0.00045 0.00000 -0.00223 -0.00217 2.79584 R6 2.04437 -0.00013 0.00000 -0.00031 -0.00032 2.04405 R7 5.61017 0.00019 0.00000 0.02934 0.02936 5.63953 R8 2.64547 0.00013 0.00000 0.00026 0.00031 2.64578 R9 2.27080 0.00005 0.00000 0.00030 0.00030 2.27110 R10 2.64662 0.00012 0.00000 -0.00076 -0.00079 2.64583 R11 2.27073 0.00003 0.00000 0.00043 0.00043 2.27116 R12 4.37685 0.00021 0.00000 -0.03122 -0.03122 4.34563 R13 4.44717 0.00011 0.00000 -0.04366 -0.04366 4.40351 R14 2.86234 0.00026 0.00000 0.00108 0.00113 2.86347 R15 2.63069 0.00181 0.00000 -0.00081 -0.00083 2.62986 R16 2.05494 -0.00001 0.00000 0.00010 0.00010 2.05504 R17 2.94580 -0.00025 0.00000 -0.00003 -0.00001 2.94579 R18 2.07506 -0.00004 0.00000 -0.00023 -0.00023 2.07483 R19 2.06976 -0.00011 0.00000 0.00006 0.00008 2.06985 R20 2.86260 0.00024 0.00000 0.00109 0.00107 2.86367 R21 2.07511 -0.00012 0.00000 -0.00050 -0.00050 2.07461 R22 2.06888 0.00006 0.00000 0.00105 0.00105 2.06993 R23 2.63069 0.00181 0.00000 -0.00017 -0.00019 2.63050 R24 2.05491 0.00004 0.00000 0.00044 0.00044 2.05536 R25 2.65092 -0.00220 0.00000 -0.00273 -0.00277 2.64814 R26 2.05356 -0.00002 0.00000 -0.00033 -0.00033 2.05324 R27 2.05361 -0.00004 0.00000 -0.00026 -0.00026 2.05335 A1 1.87541 -0.00013 0.00000 0.00243 0.00242 1.87782 A2 2.21233 -0.00015 0.00000 -0.00213 -0.00212 2.21021 A3 0.80192 0.00003 0.00000 0.00784 0.00784 0.80976 A4 2.09039 0.00022 0.00000 0.00483 0.00478 2.09517 A5 1.96702 -0.00007 0.00000 -0.00104 -0.00107 1.96596 A6 2.14580 -0.00007 0.00000 -0.01039 -0.01045 2.13535 A7 1.87533 -0.00010 0.00000 -0.00146 -0.00143 1.87390 A8 2.21773 -0.00017 0.00000 -0.00304 -0.00303 2.21470 A9 0.80612 -0.00019 0.00000 0.00101 0.00100 0.80712 A10 2.08632 0.00019 0.00000 0.00519 0.00515 2.09147 A11 1.95011 0.00017 0.00000 0.01045 0.01049 1.96060 A12 2.16190 -0.00016 0.00000 -0.01480 -0.01479 2.14711 A13 1.87566 -0.00012 0.00000 -0.00026 -0.00040 1.87526 A14 2.28119 0.00007 0.00000 -0.00013 -0.00049 2.28071 A15 2.12621 0.00006 0.00000 0.00104 0.00068 2.12689 A16 1.90581 0.00047 0.00000 0.00234 0.00243 1.90824 A17 1.87561 -0.00018 0.00000 -0.00222 -0.00227 1.87334 A18 2.28159 0.00018 0.00000 0.00115 0.00117 2.28277 A19 2.12598 0.00001 0.00000 0.00105 0.00108 2.12705 A20 1.80147 0.00014 0.00000 0.01235 0.01234 1.81380 A21 1.79310 -0.00001 0.00000 0.01080 0.01077 1.80387 A22 1.44421 0.00019 0.00000 -0.00311 -0.00314 1.44108 A23 1.47197 0.00010 0.00000 0.00243 0.00245 1.47443 A24 2.17860 0.00023 0.00000 0.00732 0.00732 2.18592 A25 2.08329 0.00015 0.00000 0.00397 0.00397 2.08726 A26 2.03838 -0.00027 0.00000 -0.00462 -0.00458 2.03380 A27 2.07746 -0.00008 0.00000 -0.00155 -0.00160 2.07585 A28 1.96759 -0.00014 0.00000 -0.00028 -0.00031 1.96728 A29 1.86834 0.00006 0.00000 -0.00018 -0.00018 1.86816 A30 1.93194 -0.00013 0.00000 -0.00443 -0.00439 1.92754 A31 1.90420 0.00015 0.00000 0.00550 0.00551 1.90971 A32 1.94080 0.00009 0.00000 -0.00170 -0.00173 1.93908 A33 1.84518 -0.00002 0.00000 0.00148 0.00148 1.84666 A34 1.96640 -0.00023 0.00000 -0.00044 -0.00046 1.96594 A35 1.90599 0.00009 0.00000 0.00380 0.00381 1.90980 A36 1.93994 0.00020 0.00000 -0.00008 -0.00006 1.93987 A37 1.87069 0.00014 0.00000 0.00048 0.00048 1.87117 A38 1.92917 -0.00012 0.00000 -0.00466 -0.00467 1.92450 A39 1.84623 -0.00007 0.00000 0.00118 0.00117 1.84740 A40 1.44756 0.00020 0.00000 -0.00393 -0.00396 1.44360 A41 1.46907 0.00006 0.00000 0.00316 0.00318 1.47225 A42 2.18124 0.00020 0.00000 0.00522 0.00523 2.18647 A43 2.08449 0.00015 0.00000 0.00379 0.00380 2.08829 A44 2.03850 -0.00025 0.00000 -0.00440 -0.00437 2.03413 A45 2.07509 -0.00007 0.00000 -0.00070 -0.00074 2.07435 A46 2.06663 -0.00005 0.00000 0.00151 0.00149 2.06812 A47 2.09761 -0.00003 0.00000 -0.00087 -0.00089 2.09672 A48 2.08909 0.00009 0.00000 0.00173 0.00171 2.09080 A49 2.06709 -0.00020 0.00000 -0.00060 -0.00061 2.06649 A50 2.09736 0.00007 0.00000 -0.00032 -0.00032 2.09704 A51 2.08994 0.00012 0.00000 0.00154 0.00154 2.09147 A52 1.74235 0.00019 0.00000 0.01941 0.01946 1.76181 A53 1.76332 -0.00007 0.00000 0.01016 0.01016 1.77348 D1 0.00765 -0.00015 0.00000 -0.01145 -0.01146 -0.00380 D2 -2.64974 -0.00004 0.00000 -0.01454 -0.01454 -2.66429 D3 1.81705 0.00016 0.00000 0.00449 0.00448 1.82153 D4 2.66383 -0.00021 0.00000 0.00121 0.00120 2.66503 D5 0.00643 -0.00010 0.00000 -0.00188 -0.00189 0.00454 D6 -1.80996 0.00010 0.00000 0.01715 0.01714 -1.79282 D7 -1.82486 -0.00017 0.00000 -0.00828 -0.00834 -1.83320 D8 1.80092 -0.00006 0.00000 -0.01137 -0.01142 1.78950 D9 -0.01547 0.00013 0.00000 0.00765 0.00760 -0.00786 D10 -0.10990 -0.00003 0.00000 0.01189 0.01190 -0.09800 D11 3.02825 0.00043 0.00000 0.00809 0.00811 3.03636 D12 -2.80628 0.00013 0.00000 0.00252 0.00246 -2.80382 D13 0.33187 0.00060 0.00000 -0.00128 -0.00133 0.33053 D14 0.74198 -0.00004 0.00000 0.02103 0.02103 0.76301 D15 -2.40306 0.00042 0.00000 0.01722 0.01724 -2.38582 D16 1.30783 -0.00006 0.00000 -0.01163 -0.01165 1.29617 D17 -2.37217 -0.00023 0.00000 0.00151 0.00151 -2.37067 D18 -2.01893 0.00015 0.00000 0.01292 0.01291 -2.00602 D19 2.15904 0.00006 0.00000 0.00876 0.00874 2.16778 D20 0.03546 0.00001 0.00000 0.00659 0.00656 0.04202 D21 2.64584 0.00026 0.00000 0.00551 0.00554 2.65138 D22 0.54061 0.00017 0.00000 0.00134 0.00138 0.54199 D23 -1.58296 0.00012 0.00000 -0.00082 -0.00080 -1.58376 D24 -0.07424 0.00000 0.00000 0.02052 0.02045 -0.05379 D25 -2.17946 -0.00009 0.00000 0.01635 0.01629 -2.16317 D26 1.98014 -0.00014 0.00000 0.01419 0.01411 1.99425 D27 0.09720 0.00028 0.00000 0.00720 0.00718 0.10438 D28 -3.02739 -0.00076 0.00000 -0.03748 -0.03749 -3.06489 D29 2.79771 0.00008 0.00000 0.00751 0.00750 2.80521 D30 -0.32688 -0.00097 0.00000 -0.03718 -0.03718 -0.36406 D31 -0.75817 0.00050 0.00000 0.00576 0.00580 -0.75237 D32 2.40042 -0.00054 0.00000 -0.03893 -0.03887 2.36155 D33 -1.29157 0.00011 0.00000 0.00576 0.00573 -1.28584 D34 2.38568 0.00031 0.00000 0.00429 0.00425 2.38993 D35 1.98769 0.00006 0.00000 0.00200 0.00201 1.98970 D36 -2.18908 0.00016 0.00000 0.00600 0.00601 -2.18307 D37 -0.06986 0.00018 0.00000 0.00912 0.00914 -0.06071 D38 -2.65976 -0.00031 0.00000 -0.00952 -0.00950 -2.66926 D39 -0.55334 -0.00020 0.00000 -0.00552 -0.00550 -0.55884 D40 1.56588 -0.00018 0.00000 -0.00240 -0.00237 1.56351 D41 0.04642 0.00025 0.00000 -0.00538 -0.00540 0.04102 D42 2.15283 0.00035 0.00000 -0.00138 -0.00140 2.15143 D43 -2.01113 0.00037 0.00000 0.00174 0.00173 -2.00940 D44 -0.16869 -0.00038 0.00000 0.00001 0.00002 -0.16866 D45 2.95774 0.00055 0.00000 0.03987 0.03990 2.99764 D46 0.17340 0.00028 0.00000 -0.00728 -0.00728 0.16612 D47 -2.96512 -0.00014 0.00000 -0.00388 -0.00390 -2.96902 D48 0.31253 -0.00016 0.00000 0.00866 0.00875 0.32128 D49 -0.33834 0.00036 0.00000 0.00528 0.00533 -0.33302 D50 -0.78485 0.00014 0.00000 -0.00666 -0.00666 -0.79151 D51 -2.87882 0.00000 0.00000 -0.01318 -0.01318 -2.89200 D52 1.40148 0.00006 0.00000 -0.01257 -0.01258 1.38890 D53 0.59914 0.00034 0.00000 -0.00661 -0.00661 0.59253 D54 -1.49483 0.00020 0.00000 -0.01313 -0.01313 -1.50796 D55 2.78547 0.00026 0.00000 -0.01252 -0.01253 2.77294 D56 -2.97515 -0.00017 0.00000 -0.01240 -0.01241 -2.98756 D57 1.21406 -0.00031 0.00000 -0.01892 -0.01892 1.19513 D58 -0.78883 -0.00025 0.00000 -0.01831 -0.01833 -0.80716 D59 0.74135 -0.00015 0.00000 -0.00015 -0.00017 0.74118 D60 -2.14416 -0.00011 0.00000 -0.00307 -0.00307 -2.14723 D61 -0.62671 -0.00041 0.00000 0.00290 0.00289 -0.62382 D62 2.77097 -0.00036 0.00000 -0.00002 -0.00001 2.77096 D63 2.95727 0.00016 0.00000 0.00954 0.00952 2.96679 D64 0.07176 0.00021 0.00000 0.00662 0.00661 0.07838 D65 -0.00622 0.00002 0.00000 0.00228 0.00228 -0.00393 D66 -2.08279 -0.00008 0.00000 -0.00060 -0.00059 -2.08338 D67 2.17003 -0.00017 0.00000 -0.00429 -0.00429 2.16574 D68 2.06697 0.00010 0.00000 0.00555 0.00555 2.07252 D69 -0.00961 0.00001 0.00000 0.00268 0.00268 -0.00693 D70 -2.03997 -0.00008 0.00000 -0.00101 -0.00102 -2.04099 D71 -2.18772 0.00022 0.00000 0.00970 0.00968 -2.17803 D72 2.01889 0.00013 0.00000 0.00682 0.00681 2.02571 D73 -0.01147 0.00004 0.00000 0.00313 0.00311 -0.00836 D74 -0.61654 0.00025 0.00000 -0.00340 -0.00339 -0.61993 D75 1.58482 0.00004 0.00000 -0.00838 -0.00838 1.57645 D76 -2.63392 0.00025 0.00000 -0.00182 -0.00183 -2.63574 D77 0.79055 -0.00013 0.00000 0.00666 0.00665 0.79720 D78 -0.59176 -0.00029 0.00000 0.00620 0.00619 -0.58557 D79 2.98566 0.00015 0.00000 0.00959 0.00960 2.99526 D80 2.88758 -0.00006 0.00000 0.01143 0.01141 2.89899 D81 1.50527 -0.00022 0.00000 0.01096 0.01096 1.51623 D82 -1.20049 0.00022 0.00000 0.01436 0.01436 -1.18613 D83 -1.39159 -0.00013 0.00000 0.01070 0.01067 -1.38092 D84 -2.77389 -0.00029 0.00000 0.01024 0.01021 -2.76368 D85 0.80353 0.00015 0.00000 0.01363 0.01362 0.81714 D86 -1.57495 -0.00003 0.00000 0.00241 0.00243 -1.57251 D87 0.62213 -0.00027 0.00000 -0.00171 -0.00170 0.62044 D88 2.64149 -0.00020 0.00000 -0.00280 -0.00279 2.63870 D89 -0.73866 0.00005 0.00000 -0.00674 -0.00672 -0.74538 D90 2.14209 0.00011 0.00000 0.00367 0.00368 2.14577 D91 0.63132 0.00029 0.00000 -0.01028 -0.01028 0.62104 D92 -2.77112 0.00035 0.00000 0.00013 0.00013 -2.77100 D93 -2.95522 -0.00020 0.00000 -0.01463 -0.01462 -2.96984 D94 -0.07447 -0.00014 0.00000 -0.00422 -0.00422 -0.07869 D95 -0.00493 0.00010 0.00000 0.00553 0.00554 0.00061 D96 2.88169 0.00004 0.00000 0.00816 0.00816 2.88984 D97 -2.88699 0.00005 0.00000 -0.00443 -0.00443 -2.89142 D98 -0.00037 -0.00001 0.00000 -0.00180 -0.00181 -0.00218 Item Value Threshold Converged? Maximum Force 0.002195 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.058819 0.001800 NO RMS Displacement 0.010388 0.001200 NO Predicted change in Energy=-8.465101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175157 -0.755272 -0.892286 2 6 0 0.166774 0.640429 -0.899861 3 6 0 -0.230734 1.072295 -2.257940 4 8 0 -0.580382 -0.076333 -2.978105 5 6 0 -0.221588 -1.212047 -2.242079 6 1 0 0.776801 -1.393514 -0.259848 7 1 0 0.761659 1.296740 -0.279084 8 8 0 -0.303486 2.170450 -2.740765 9 8 0 -0.257883 -2.314738 -2.718723 10 6 0 -1.685057 1.298800 0.218926 11 6 0 -1.226316 0.714793 1.539751 12 6 0 -1.215663 -0.844012 1.537446 13 6 0 -1.671905 -1.428520 0.215857 14 6 0 -2.644633 -0.768625 -0.529805 15 6 0 -2.651941 0.632692 -0.528170 16 1 0 -1.576212 2.374198 0.099398 17 1 0 -1.922230 1.073941 2.309308 18 1 0 -0.244708 1.115432 1.814800 19 1 0 -1.901149 -1.214937 2.310604 20 1 0 -0.226663 -1.232813 1.803022 21 1 0 -1.556293 -2.503100 0.093818 22 1 0 -3.223632 -1.310663 -1.272431 23 1 0 -3.234765 1.171068 -1.270556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395747 0.000000 3 C 2.317275 1.479493 0.000000 4 O 2.320009 2.321872 1.400084 0.000000 5 C 1.479186 2.320354 2.284415 1.400112 0.000000 6 H 1.081345 2.217809 3.329822 3.311470 2.226871 7 H 2.220530 1.081663 2.225105 3.312268 3.333787 8 O 3.493683 2.439474 1.201814 2.276188 3.420040 9 O 2.440355 3.495941 3.418340 2.276344 1.201846 10 C 2.985700 2.261507 2.881186 3.651343 3.808234 11 C 3.168599 2.810326 3.942265 4.631860 4.361701 12 C 2.801044 3.170987 4.364318 4.624187 3.925359 13 C 2.256741 2.984312 3.801411 3.636100 2.862120 14 C 2.843024 3.166447 3.493186 3.276366 2.999943 15 C 3.170411 2.843126 3.007923 3.285765 3.499594 16 H 3.720795 2.653765 3.010366 4.058054 4.492068 17 H 4.242082 3.853652 4.870413 5.574982 5.369642 18 H 3.317247 2.786454 4.072993 4.950244 4.677174 19 H 3.844585 4.245677 5.375250 5.568777 4.852613 20 H 2.766620 3.312009 4.669578 4.931707 4.045158 21 H 2.650514 3.719964 4.480103 4.034638 2.984070 22 H 3.464786 3.929431 3.950590 3.379299 3.156298 23 H 3.934646 3.462579 3.163682 3.393741 3.962616 6 7 8 9 10 6 H 0.000000 7 H 2.690365 0.000000 8 O 4.474797 2.820953 0.000000 9 O 2.822285 4.475944 4.485473 0.000000 10 C 3.679474 2.496886 3.380575 4.870756 0.000000 11 C 3.419941 2.756604 4.614474 5.315122 1.515284 12 C 2.739001 3.434006 5.312450 4.603841 2.559388 13 C 2.494731 3.687037 4.854562 3.375885 2.727354 14 C 3.488492 3.991418 4.359757 3.588649 2.399090 15 C 3.991714 3.486498 3.574285 4.383763 1.391660 16 H 4.456611 2.601885 3.118953 5.627247 1.087481 17 H 4.469191 3.735328 5.415340 6.287630 2.115777 18 H 3.412104 2.330235 4.676504 5.684986 2.157555 19 H 3.716251 4.483921 6.287265 5.404074 3.277299 20 H 2.299608 3.422073 5.677508 4.649485 3.323453 21 H 2.607602 4.466625 5.607713 3.103504 3.806137 22 H 4.127428 4.864960 4.775082 3.448999 3.376487 23 H 4.867368 4.119492 3.428217 4.807271 2.153245 11 12 13 14 15 11 C 0.000000 12 C 1.558843 0.000000 13 C 2.558328 1.515389 0.000000 14 C 2.914655 2.514192 1.392003 0.000000 15 C 2.513055 2.917245 2.400551 1.401338 0.000000 16 H 2.225010 3.543283 3.805705 3.378574 2.140999 17 H 1.097954 2.184846 3.272234 3.460850 2.962847 18 H 1.095316 2.204336 3.326440 3.847919 3.393717 19 H 2.184828 1.097839 2.118050 2.969828 3.469302 20 H 2.204947 1.095362 2.155486 3.391774 3.846627 21 H 3.543225 2.225458 1.087649 2.140511 3.379423 22 H 4.000015 3.484984 2.153311 1.086526 2.158098 23 H 3.484233 4.002773 3.377842 2.158560 1.086586 16 17 18 19 20 16 H 0.000000 17 H 2.587297 0.000000 18 H 2.509980 1.749383 0.000000 19 H 4.228109 2.288975 2.901764 0.000000 20 H 4.211193 2.907299 2.348344 1.749817 0.000000 21 H 4.877342 4.223450 4.216136 2.586972 2.510562 22 H 4.263111 4.495425 4.928582 3.820506 4.294915 23 H 2.464771 3.814133 4.296854 4.505137 4.926886 21 22 23 21 H 0.000000 22 H 2.463445 0.000000 23 H 4.263601 2.481757 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.379007 0.698720 -1.046084 2 6 0 0.377488 -0.697016 -1.051351 3 6 0 1.510713 -1.143033 -0.211251 4 8 0 2.068972 -0.003282 0.379977 5 6 0 1.508362 1.141351 -0.199545 6 1 0 -0.002047 1.347339 -1.822871 7 1 0 -0.000276 -1.343009 -1.832366 8 8 0 1.933588 -2.245522 0.012470 9 8 0 1.947119 2.239930 0.012702 10 6 0 -1.318259 -1.363631 0.288232 11 6 0 -2.394635 -0.765212 -0.594601 12 6 0 -2.382396 0.793561 -0.586184 13 6 0 -1.299658 1.363590 0.307768 14 6 0 -0.941619 0.689040 1.471582 15 6 0 -0.951421 -0.712231 1.462040 16 1 0 -1.172730 -2.438881 0.215613 17 1 0 -3.359665 -1.124740 -0.213867 18 1 0 -2.312700 -1.154689 -1.615047 19 1 0 -3.344190 1.164176 -0.208233 20 1 0 -2.285782 1.193461 -1.601350 21 1 0 -1.140634 2.438204 0.253959 22 1 0 -0.444557 1.219968 2.278790 23 1 0 -0.460332 -1.261671 2.260548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2227684 0.8476753 0.6470954 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4160623679 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001848 0.002156 -0.001249 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683322719 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001233697 -0.000220933 0.000785922 2 6 -0.000331565 -0.000115596 -0.000269318 3 6 -0.002658841 0.000351226 0.001021579 4 8 0.000124204 0.000022696 -0.000732051 5 6 0.002253464 0.000606154 -0.000615112 6 1 0.000462342 -0.000096069 -0.000324439 7 1 0.000490444 -0.000476706 -0.000079967 8 8 0.000781500 -0.000362157 -0.000505464 9 8 -0.000986203 0.000300873 0.000391080 10 6 0.001005552 0.000495464 -0.000035069 11 6 0.000184774 -0.000395443 0.000022188 12 6 0.000078749 0.000357917 -0.000073259 13 6 0.000675251 -0.000421871 0.000202266 14 6 -0.000274723 -0.000228368 -0.000140075 15 6 0.000138189 0.000092043 -0.000433631 16 1 -0.000049356 0.000048202 -0.000015706 17 1 0.000024339 -0.000120171 0.000051163 18 1 -0.000287362 0.000050327 0.000230971 19 1 -0.000051690 0.000059225 0.000009673 20 1 -0.000427787 0.000067724 0.000583990 21 1 0.000086866 0.000063214 0.000025867 22 1 -0.000009902 -0.000144701 -0.000071327 23 1 0.000005451 0.000066949 -0.000029282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002658841 RMS 0.000582079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676524 RMS 0.000209924 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01534 0.00042 0.00621 0.00944 0.01455 Eigenvalues --- 0.01519 0.01885 0.02071 0.02144 0.02177 Eigenvalues --- 0.02293 0.02462 0.02564 0.03050 0.03474 Eigenvalues --- 0.03559 0.03958 0.03985 0.04178 0.04321 Eigenvalues --- 0.04534 0.04906 0.05487 0.05741 0.06147 Eigenvalues --- 0.06236 0.06647 0.07152 0.08385 0.09147 Eigenvalues --- 0.10566 0.12850 0.13700 0.15004 0.15581 Eigenvalues --- 0.15714 0.19071 0.22038 0.24195 0.25000 Eigenvalues --- 0.25324 0.25702 0.28139 0.31294 0.32219 Eigenvalues --- 0.32372 0.32417 0.33911 0.33913 0.34263 Eigenvalues --- 0.34697 0.35081 0.35086 0.35107 0.35120 Eigenvalues --- 0.35508 0.39229 0.41797 0.43696 0.44232 Eigenvalues --- 0.47126 1.03755 1.038281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R4 R12 R13 D15 1 0.45223 0.39721 0.23868 0.18308 0.14347 D91 D34 D61 D39 D53 1 -0.14019 -0.13983 0.13570 0.13488 -0.13308 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05243 -0.05195 -0.00034 -0.01534 2 R2 0.00072 -0.00403 -0.00013 0.00042 3 R3 -0.00662 -0.00628 0.00004 0.00621 4 R4 -0.09718 0.39721 0.00012 0.00944 5 R5 0.00036 -0.00748 0.00030 0.01455 6 R6 -0.00654 -0.00287 -0.00036 0.01519 7 R7 -0.12284 0.45223 -0.00052 0.01885 8 R8 -0.00412 0.00220 0.00041 0.02071 9 R9 0.00170 0.00202 0.00029 0.02144 10 R10 -0.00386 -0.00222 -0.00040 0.02177 11 R11 0.00171 0.00310 -0.00016 0.02293 12 R12 0.30660 0.23868 0.00085 0.02462 13 R13 0.32436 0.18308 -0.00059 0.02564 14 R14 0.03118 -0.00786 -0.00087 0.03050 15 R15 0.03624 -0.04863 -0.00019 0.03474 16 R16 -0.00008 0.00054 -0.00032 0.03559 17 R17 0.00378 0.00541 0.00010 0.03958 18 R18 -0.00116 0.00069 0.00017 0.03985 19 R19 -0.01080 0.00003 0.00038 0.04178 20 R20 0.03133 -0.00944 0.00003 0.04321 21 R21 -0.00121 0.00121 -0.00039 0.04534 22 R22 -0.01174 0.00426 -0.00006 0.04906 23 R23 0.03709 -0.04519 0.00030 0.05487 24 R24 -0.00001 0.00131 -0.00007 0.05741 25 R25 -0.05250 0.03618 -0.00080 0.06147 26 R26 -0.00060 -0.00099 -0.00059 0.06236 27 R27 -0.00058 -0.00023 -0.00019 0.06647 28 A1 -0.01605 0.00427 0.00023 0.07152 29 A2 -0.03978 0.01029 -0.00058 0.08385 30 A3 0.00235 0.08095 0.00041 0.09147 31 A4 -0.00854 0.02240 0.00040 0.10566 32 A5 0.00021 -0.04119 -0.00058 0.12850 33 A6 0.06340 -0.04653 0.00014 0.13700 34 A7 -0.01663 0.01757 0.00021 0.15004 35 A8 -0.03995 0.00833 -0.00030 0.15581 36 A9 0.00618 0.05586 -0.00004 0.15714 37 A10 -0.00951 0.01860 -0.00002 0.19071 38 A11 -0.00356 -0.01655 0.00051 0.22038 39 A12 0.06605 -0.06142 -0.00034 0.24195 40 A13 0.01624 -0.00725 -0.00016 0.25000 41 A14 -0.00581 0.00388 -0.00076 0.25324 42 A15 -0.00992 0.00497 0.00000 0.25702 43 A16 -0.01822 0.00178 0.00005 0.28139 44 A17 0.01579 -0.00089 0.00015 0.31294 45 A18 -0.00382 -0.00169 -0.00021 0.32219 46 A19 -0.01216 0.00275 -0.00008 0.32372 47 A20 -0.09113 0.01522 -0.00032 0.32417 48 A21 -0.08746 -0.00006 0.00001 0.33911 49 A22 0.05454 -0.01210 -0.00002 0.33913 50 A23 0.11603 -0.02897 0.00010 0.34263 51 A24 -0.04305 -0.03986 -0.00017 0.34697 52 A25 -0.00177 0.04284 -0.00001 0.35081 53 A26 0.00351 -0.00271 0.00014 0.35086 54 A27 -0.05816 0.00300 0.00005 0.35107 55 A28 -0.05068 0.01495 -0.00010 0.35120 56 A29 0.01464 -0.01236 0.00000 0.35508 57 A30 0.01874 0.00108 0.00068 0.39229 58 A31 -0.00039 -0.00194 -0.00002 0.41797 59 A32 0.02840 0.00286 -0.00046 0.43696 60 A33 -0.00881 -0.00664 0.00014 0.44232 61 A34 -0.05034 0.01562 0.00018 0.47126 62 A35 -0.00038 -0.00366 0.00007 1.03755 63 A36 0.02864 0.01170 -0.00044 1.03828 64 A37 0.01533 -0.01574 0.000001000.00000 65 A38 0.01733 -0.00178 0.000001000.00000 66 A39 -0.00863 -0.00879 0.000001000.00000 67 A40 0.05830 -0.02586 0.000001000.00000 68 A41 0.11677 -0.01929 0.000001000.00000 69 A42 -0.04760 -0.03586 0.000001000.00000 70 A43 -0.00208 0.04243 0.000001000.00000 71 A44 0.00359 -0.00990 0.000001000.00000 72 A45 -0.05804 0.01029 0.000001000.00000 73 A46 -0.04730 0.01817 0.000001000.00000 74 A47 0.01140 -0.00901 0.000001000.00000 75 A48 0.02100 -0.00245 0.000001000.00000 76 A49 -0.04847 0.01987 0.000001000.00000 77 A50 0.01182 -0.01144 0.000001000.00000 78 A51 0.02144 -0.00272 0.000001000.00000 79 A52 -0.02754 0.09586 0.000001000.00000 80 A53 -0.01995 0.05538 0.000001000.00000 81 D1 -0.00092 0.02214 0.000001000.00000 82 D2 0.14382 -0.08016 0.000001000.00000 83 D3 0.00969 -0.01262 0.000001000.00000 84 D4 -0.14383 0.10956 0.000001000.00000 85 D5 0.00091 0.00726 0.000001000.00000 86 D6 -0.13321 0.07480 0.000001000.00000 87 D7 -0.01586 0.07680 0.000001000.00000 88 D8 0.12888 -0.02549 0.000001000.00000 89 D9 -0.00524 0.04204 0.000001000.00000 90 D10 -0.05843 0.02915 0.000001000.00000 91 D11 -0.08814 0.05690 0.000001000.00000 92 D12 0.08314 -0.04797 0.000001000.00000 93 D13 0.05344 -0.02021 0.000001000.00000 94 D14 -0.06032 0.11572 0.000001000.00000 95 D15 -0.09003 0.14347 0.000001000.00000 96 D16 0.13118 -0.01995 0.000001000.00000 97 D17 -0.03084 0.07239 0.000001000.00000 98 D18 0.01198 0.05617 0.000001000.00000 99 D19 0.04852 0.00381 0.000001000.00000 100 D20 0.04664 0.03528 0.000001000.00000 101 D21 0.03424 -0.01785 0.000001000.00000 102 D22 0.07079 -0.07020 0.000001000.00000 103 D23 0.06890 -0.03873 0.000001000.00000 104 D24 -0.09249 0.13095 0.000001000.00000 105 D25 -0.05594 0.07859 0.000001000.00000 106 D26 -0.05783 0.11006 0.000001000.00000 107 D27 0.06012 -0.06639 0.000001000.00000 108 D28 0.08150 0.00122 0.000001000.00000 109 D29 -0.08225 0.02397 0.000001000.00000 110 D30 -0.06087 0.09158 0.000001000.00000 111 D31 0.05817 -0.13069 0.000001000.00000 112 D32 0.07955 -0.06309 0.000001000.00000 113 D33 -0.13013 -0.02697 0.000001000.00000 114 D34 0.03374 -0.13983 0.000001000.00000 115 D35 -0.02152 0.02160 0.000001000.00000 116 D36 -0.05916 0.07412 0.000001000.00000 117 D37 -0.05794 0.06085 0.000001000.00000 118 D38 -0.03975 0.08236 0.000001000.00000 119 D39 -0.07739 0.13488 0.000001000.00000 120 D40 -0.07617 0.12161 0.000001000.00000 121 D41 0.08427 -0.05549 0.000001000.00000 122 D42 0.04663 -0.00297 0.000001000.00000 123 D43 0.04785 -0.01624 0.000001000.00000 124 D44 -0.09776 0.08708 0.000001000.00000 125 D45 -0.11688 0.02671 0.000001000.00000 126 D46 0.09693 -0.07271 0.000001000.00000 127 D47 0.12338 -0.09743 0.000001000.00000 128 D48 -0.11608 0.03428 0.000001000.00000 129 D49 0.11104 0.03577 0.000001000.00000 130 D50 0.01207 -0.08147 0.000001000.00000 131 D51 0.03325 -0.07982 0.000001000.00000 132 D52 0.02605 -0.06570 0.000001000.00000 133 D53 0.18167 -0.13308 0.000001000.00000 134 D54 0.20285 -0.13143 0.000001000.00000 135 D55 0.19565 -0.11731 0.000001000.00000 136 D56 0.03180 -0.02937 0.000001000.00000 137 D57 0.05298 -0.02772 0.000001000.00000 138 D58 0.04579 -0.01360 0.000001000.00000 139 D59 -0.05717 0.09484 0.000001000.00000 140 D60 0.00689 0.07002 0.000001000.00000 141 D61 -0.19103 0.13570 0.000001000.00000 142 D62 -0.12698 0.11088 0.000001000.00000 143 D63 -0.05338 0.03059 0.000001000.00000 144 D64 0.01067 0.00577 0.000001000.00000 145 D65 -0.00045 0.00377 0.000001000.00000 146 D66 0.01257 0.01608 0.000001000.00000 147 D67 0.00653 0.02218 0.000001000.00000 148 D68 -0.01450 -0.00357 0.000001000.00000 149 D69 -0.00147 0.00873 0.000001000.00000 150 D70 -0.00751 0.01483 0.000001000.00000 151 D71 -0.00886 -0.01119 0.000001000.00000 152 D72 0.00417 0.00112 0.000001000.00000 153 D73 -0.00188 0.00722 0.000001000.00000 154 D74 0.00250 -0.07452 0.000001000.00000 155 D75 -0.02853 -0.05214 0.000001000.00000 156 D76 -0.01908 -0.05689 0.000001000.00000 157 D77 -0.00710 0.08065 0.000001000.00000 158 D78 -0.18002 0.12906 0.000001000.00000 159 D79 -0.02989 0.02432 0.000001000.00000 160 D80 -0.02779 0.07508 0.000001000.00000 161 D81 -0.20070 0.12348 0.000001000.00000 162 D82 -0.05058 0.01874 0.000001000.00000 163 D83 -0.02070 0.05512 0.000001000.00000 164 D84 -0.19361 0.10352 0.000001000.00000 165 D85 -0.04349 -0.00122 0.000001000.00000 166 D86 0.02402 0.03212 0.000001000.00000 167 D87 -0.00754 0.05964 0.000001000.00000 168 D88 0.01428 0.03548 0.000001000.00000 169 D89 0.05144 -0.08900 0.000001000.00000 170 D90 -0.01211 -0.05936 0.000001000.00000 171 D91 0.19045 -0.14019 0.000001000.00000 172 D92 0.12690 -0.11055 0.000001000.00000 173 D93 0.05267 -0.03782 0.000001000.00000 174 D94 -0.01088 -0.00818 0.000001000.00000 175 D95 0.00002 0.00419 0.000001000.00000 176 D96 -0.06522 0.02761 0.000001000.00000 177 D97 0.06472 -0.02436 0.000001000.00000 178 D98 -0.00052 -0.00094 0.000001000.00000 RFO step: Lambda0=7.642237195D-06 Lambda=-1.93500272D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01329808 RMS(Int)= 0.00020619 Iteration 2 RMS(Cart)= 0.00018813 RMS(Int)= 0.00008730 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63758 -0.00019 0.00000 -0.00215 -0.00213 2.63545 R2 2.79526 0.00003 0.00000 0.00019 0.00021 2.79547 R3 2.04345 0.00025 0.00000 0.00077 0.00078 2.04423 R4 5.64215 -0.00063 0.00000 -0.01342 -0.01358 5.62858 R5 2.79584 0.00039 0.00000 -0.00044 -0.00050 2.79534 R6 2.04405 0.00002 0.00000 -0.00002 0.00001 2.04406 R7 5.63953 -0.00042 0.00000 -0.01035 -0.01034 5.62920 R8 2.64578 -0.00018 0.00000 -0.00041 -0.00038 2.64539 R9 2.27110 -0.00018 0.00000 -0.00012 -0.00012 2.27097 R10 2.64583 0.00001 0.00000 -0.00012 -0.00005 2.64578 R11 2.27116 -0.00040 0.00000 -0.00043 -0.00043 2.27073 R12 4.34563 0.00046 0.00000 -0.06146 -0.06146 4.28417 R13 4.40351 0.00015 0.00000 -0.11334 -0.11325 4.29025 R14 2.86347 0.00030 0.00000 0.00170 0.00174 2.86521 R15 2.62986 0.00035 0.00000 -0.00080 -0.00077 2.62909 R16 2.05504 0.00004 0.00000 0.00040 0.00040 2.05544 R17 2.94579 -0.00004 0.00000 -0.00246 -0.00246 2.94333 R18 2.07483 -0.00002 0.00000 -0.00026 -0.00026 2.07457 R19 2.06985 -0.00021 0.00000 -0.00093 -0.00088 2.06896 R20 2.86367 0.00009 0.00000 0.00065 0.00057 2.86424 R21 2.07461 0.00002 0.00000 -0.00028 -0.00028 2.07434 R22 2.06993 -0.00023 0.00000 -0.00092 -0.00095 2.06898 R23 2.63050 0.00030 0.00000 -0.00071 -0.00069 2.62981 R24 2.05536 -0.00006 0.00000 0.00011 0.00011 2.05546 R25 2.64814 0.00046 0.00000 0.00262 0.00267 2.65081 R26 2.05324 0.00013 0.00000 0.00043 0.00043 2.05367 R27 2.05335 0.00005 0.00000 0.00008 0.00008 2.05343 A1 1.87782 -0.00028 0.00000 -0.00387 -0.00383 1.87399 A2 2.21021 0.00020 0.00000 0.00005 -0.00008 2.21013 A3 0.80976 -0.00026 0.00000 -0.00406 -0.00402 0.80575 A4 2.09517 0.00006 0.00000 0.00671 0.00676 2.10193 A5 1.96596 -0.00003 0.00000 0.00457 0.00456 1.97052 A6 2.13535 0.00011 0.00000 -0.01026 -0.01029 2.12506 A7 1.87390 0.00003 0.00000 0.00470 0.00464 1.87854 A8 2.21470 -0.00017 0.00000 -0.00924 -0.00931 2.20539 A9 0.80712 -0.00006 0.00000 -0.00030 -0.00030 0.80682 A10 2.09147 0.00018 0.00000 0.01106 0.01110 2.10257 A11 1.96060 -0.00014 0.00000 0.00606 0.00601 1.96662 A12 2.14711 -0.00003 0.00000 -0.01979 -0.01984 2.12727 A13 1.87526 0.00020 0.00000 0.00005 -0.00031 1.87495 A14 2.28071 0.00029 0.00000 0.00274 0.00244 2.28315 A15 2.12689 -0.00047 0.00000 -0.00167 -0.00197 2.12492 A16 1.90824 -0.00039 0.00000 0.00019 0.00031 1.90855 A17 1.87334 0.00048 0.00000 0.00373 0.00343 1.87677 A18 2.28277 -0.00013 0.00000 -0.00110 -0.00154 2.28123 A19 2.12705 -0.00034 0.00000 -0.00231 -0.00275 2.12431 A20 1.81380 -0.00010 0.00000 0.01813 0.01808 1.83188 A21 1.80387 0.00005 0.00000 0.02022 0.02022 1.82409 A22 1.44108 0.00006 0.00000 -0.00259 -0.00262 1.43845 A23 1.47443 -0.00025 0.00000 -0.00540 -0.00537 1.46906 A24 2.18592 0.00010 0.00000 0.01101 0.01099 2.19691 A25 2.08726 -0.00017 0.00000 0.00397 0.00393 2.09119 A26 2.03380 0.00014 0.00000 -0.00270 -0.00265 2.03115 A27 2.07585 0.00005 0.00000 -0.00179 -0.00179 2.07407 A28 1.96728 0.00013 0.00000 0.00126 0.00123 1.96852 A29 1.86816 0.00007 0.00000 0.00339 0.00337 1.87152 A30 1.92754 -0.00014 0.00000 -0.00876 -0.00872 1.91882 A31 1.90971 -0.00011 0.00000 0.00476 0.00474 1.91445 A32 1.93908 0.00003 0.00000 -0.00227 -0.00235 1.93672 A33 1.84666 0.00001 0.00000 0.00211 0.00216 1.84882 A34 1.96594 0.00013 0.00000 0.00053 0.00055 1.96649 A35 1.90980 -0.00001 0.00000 0.00570 0.00570 1.91550 A36 1.93987 -0.00003 0.00000 -0.00321 -0.00317 1.93671 A37 1.87117 -0.00003 0.00000 0.00242 0.00242 1.87359 A38 1.92450 -0.00005 0.00000 -0.00848 -0.00861 1.91589 A39 1.84740 -0.00001 0.00000 0.00363 0.00364 1.85104 A40 1.44360 0.00006 0.00000 -0.00608 -0.00607 1.43753 A41 1.47225 -0.00030 0.00000 -0.00326 -0.00324 1.46901 A42 2.18647 0.00017 0.00000 0.00876 0.00878 2.19524 A43 2.08829 -0.00006 0.00000 0.00353 0.00353 2.09182 A44 2.03413 0.00010 0.00000 -0.00177 -0.00181 2.03232 A45 2.07435 -0.00001 0.00000 -0.00085 -0.00081 2.07354 A46 2.06812 -0.00004 0.00000 0.00031 0.00028 2.06840 A47 2.09672 -0.00008 0.00000 -0.00193 -0.00192 2.09480 A48 2.09080 0.00010 0.00000 0.00282 0.00283 2.09363 A49 2.06649 0.00005 0.00000 0.00023 0.00022 2.06671 A50 2.09704 -0.00008 0.00000 -0.00118 -0.00119 2.09585 A51 2.09147 0.00005 0.00000 0.00206 0.00206 2.09353 A52 1.76181 -0.00026 0.00000 0.01910 0.01909 1.78090 A53 1.77348 -0.00019 0.00000 0.00575 0.00569 1.77917 D1 -0.00380 0.00031 0.00000 0.01955 0.01955 0.01575 D2 -2.66429 0.00015 0.00000 0.00149 0.00154 -2.66275 D3 1.82153 0.00009 0.00000 0.02366 0.02366 1.84519 D4 2.66503 0.00026 0.00000 0.02759 0.02758 2.69261 D5 0.00454 0.00010 0.00000 0.00953 0.00957 0.01411 D6 -1.79282 0.00004 0.00000 0.03170 0.03169 -1.76113 D7 -1.83320 0.00012 0.00000 0.01005 0.01004 -1.82316 D8 1.78950 -0.00004 0.00000 -0.00802 -0.00798 1.78153 D9 -0.00786 -0.00010 0.00000 0.01416 0.01414 0.00628 D10 -0.09800 -0.00017 0.00000 -0.00170 -0.00167 -0.09967 D11 3.03636 0.00051 0.00000 0.05109 0.05109 3.08745 D12 -2.80382 -0.00018 0.00000 -0.00723 -0.00715 -2.81097 D13 0.33053 0.00049 0.00000 0.04557 0.04561 0.37614 D14 0.76301 -0.00053 0.00000 -0.00690 -0.00687 0.75614 D15 -2.38582 0.00014 0.00000 0.04589 0.04589 -2.33993 D16 1.29617 -0.00009 0.00000 -0.03209 -0.03225 1.26393 D17 -2.37067 -0.00022 0.00000 -0.02594 -0.02608 -2.39675 D18 -2.00602 -0.00042 0.00000 0.01604 0.01602 -1.99000 D19 2.16778 -0.00029 0.00000 0.01034 0.01032 2.17810 D20 0.04202 -0.00019 0.00000 0.01321 0.01320 0.05522 D21 2.65138 0.00004 0.00000 0.02731 0.02728 2.67866 D22 0.54199 0.00018 0.00000 0.02161 0.02158 0.56358 D23 -1.58376 0.00028 0.00000 0.02448 0.02446 -1.55930 D24 -0.05379 -0.00030 0.00000 0.02281 0.02275 -0.03104 D25 -2.16317 -0.00017 0.00000 0.01710 0.01705 -2.14612 D26 1.99425 -0.00007 0.00000 0.01997 0.01993 2.01419 D27 0.10438 -0.00034 0.00000 -0.03091 -0.03094 0.07344 D28 -3.06489 0.00039 0.00000 0.01655 0.01652 -3.04837 D29 2.80521 -0.00031 0.00000 -0.02085 -0.02074 2.78446 D30 -0.36406 0.00042 0.00000 0.02661 0.02671 -0.33735 D31 -0.75237 -0.00028 0.00000 -0.03221 -0.03224 -0.78461 D32 2.36155 0.00046 0.00000 0.01524 0.01521 2.37676 D33 -1.28584 -0.00006 0.00000 -0.00081 -0.00102 -1.28687 D34 2.38993 -0.00018 0.00000 -0.01840 -0.01859 2.37134 D35 1.98970 0.00015 0.00000 0.01126 0.01117 2.00087 D36 -2.18307 0.00013 0.00000 0.01673 0.01668 -2.16639 D37 -0.06071 -0.00006 0.00000 0.01594 0.01595 -0.04477 D38 -2.66926 0.00030 0.00000 0.01220 0.01207 -2.65719 D39 -0.55884 0.00028 0.00000 0.01767 0.01758 -0.54127 D40 1.56351 0.00009 0.00000 0.01688 0.01685 1.58036 D41 0.04102 0.00039 0.00000 0.00919 0.00903 0.05005 D42 2.15143 0.00037 0.00000 0.01466 0.01454 2.16597 D43 -2.00940 0.00018 0.00000 0.01388 0.01381 -1.99559 D44 -0.16866 0.00029 0.00000 0.03055 0.03048 -0.13818 D45 2.99764 -0.00037 0.00000 -0.01191 -0.01184 2.98580 D46 0.16612 -0.00007 0.00000 -0.01812 -0.01812 0.14800 D47 -2.96902 -0.00068 0.00000 -0.06519 -0.06513 -3.03415 D48 0.32128 0.00006 0.00000 0.01957 0.01978 0.34106 D49 -0.33302 0.00002 0.00000 0.01092 0.01101 -0.32201 D50 -0.79151 0.00017 0.00000 -0.00285 -0.00290 -0.79441 D51 -2.89200 0.00018 0.00000 -0.01175 -0.01179 -2.90379 D52 1.38890 0.00021 0.00000 -0.01165 -0.01175 1.37715 D53 0.59253 -0.00004 0.00000 -0.01171 -0.01177 0.58076 D54 -1.50796 -0.00003 0.00000 -0.02062 -0.02066 -1.52862 D55 2.77294 -0.00001 0.00000 -0.02052 -0.02062 2.75232 D56 -2.98756 0.00000 0.00000 -0.01346 -0.01348 -3.00104 D57 1.19513 0.00001 0.00000 -0.02236 -0.02237 1.17277 D58 -0.80716 0.00004 0.00000 -0.02226 -0.02232 -0.82948 D59 0.74118 0.00009 0.00000 0.00184 0.00180 0.74298 D60 -2.14723 0.00002 0.00000 -0.00333 -0.00335 -2.15058 D61 -0.62382 0.00014 0.00000 0.00898 0.00899 -0.61483 D62 2.77096 0.00007 0.00000 0.00381 0.00385 2.77480 D63 2.96679 0.00007 0.00000 0.01094 0.01091 2.97770 D64 0.07838 0.00000 0.00000 0.00577 0.00576 0.08414 D65 -0.00393 -0.00004 0.00000 0.00503 0.00508 0.00115 D66 -2.08338 -0.00007 0.00000 -0.00219 -0.00219 -2.08557 D67 2.16574 -0.00004 0.00000 -0.00822 -0.00825 2.15749 D68 2.07252 0.00006 0.00000 0.01330 0.01333 2.08585 D69 -0.00693 0.00002 0.00000 0.00607 0.00606 -0.00087 D70 -2.04099 0.00006 0.00000 0.00004 0.00000 -2.04099 D71 -2.17803 0.00002 0.00000 0.01742 0.01746 -2.16057 D72 2.02571 -0.00001 0.00000 0.01019 0.01019 2.03590 D73 -0.00836 0.00002 0.00000 0.00417 0.00413 -0.00422 D74 -0.61993 0.00006 0.00000 0.00010 0.00008 -0.61985 D75 1.57645 0.00015 0.00000 -0.00646 -0.00646 1.56998 D76 -2.63574 0.00004 0.00000 -0.00073 -0.00077 -2.63651 D77 0.79720 -0.00030 0.00000 -0.00405 -0.00410 0.79309 D78 -0.58557 0.00001 0.00000 0.00429 0.00427 -0.58130 D79 2.99526 -0.00005 0.00000 0.00236 0.00233 2.99759 D80 2.89899 -0.00025 0.00000 0.00496 0.00494 2.90393 D81 1.51623 0.00005 0.00000 0.01330 0.01331 1.52954 D82 -1.18613 -0.00001 0.00000 0.01137 0.01138 -1.17475 D83 -1.38092 -0.00031 0.00000 0.00625 0.00616 -1.37476 D84 -2.76368 0.00000 0.00000 0.01459 0.01453 -2.74915 D85 0.81714 -0.00006 0.00000 0.01266 0.01259 0.82974 D86 -1.57251 -0.00007 0.00000 -0.00059 -0.00057 -1.57308 D87 0.62044 0.00004 0.00000 -0.00853 -0.00845 0.61199 D88 2.63870 -0.00003 0.00000 -0.00788 -0.00788 2.63082 D89 -0.74538 0.00010 0.00000 0.00132 0.00132 -0.74406 D90 2.14577 0.00005 0.00000 0.00708 0.00710 2.15286 D91 0.62104 0.00001 0.00000 -0.00853 -0.00856 0.61248 D92 -2.77100 -0.00005 0.00000 -0.00277 -0.00278 -2.77378 D93 -2.96984 0.00010 0.00000 -0.00675 -0.00679 -2.97663 D94 -0.07869 0.00004 0.00000 -0.00099 -0.00101 -0.07970 D95 0.00061 -0.00006 0.00000 0.00173 0.00177 0.00237 D96 2.88984 -0.00001 0.00000 0.00640 0.00643 2.89627 D97 -2.89142 0.00002 0.00000 -0.00330 -0.00330 -2.89472 D98 -0.00218 0.00007 0.00000 0.00137 0.00136 -0.00082 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.054132 0.001800 NO RMS Displacement 0.013324 0.001200 NO Predicted change in Energy=-9.796198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165104 -0.759186 -0.891831 2 6 0 0.159714 0.635424 -0.891429 3 6 0 -0.239588 1.082350 -2.243809 4 8 0 -0.555668 -0.061115 -2.986944 5 6 0 -0.209968 -1.201921 -2.252578 6 1 0 0.749656 -1.402562 -0.247963 7 1 0 0.750356 1.278793 -0.253285 8 8 0 -0.296368 2.183230 -2.722387 9 8 0 -0.285318 -2.304158 -2.725102 10 6 0 -1.687590 1.296193 0.210208 11 6 0 -1.221443 0.717757 1.531946 12 6 0 -1.213383 -0.839744 1.539510 13 6 0 -1.672191 -1.432747 0.222254 14 6 0 -2.640663 -0.777620 -0.532412 15 6 0 -2.649815 0.625089 -0.537674 16 1 0 -1.588150 2.372862 0.092002 17 1 0 -1.904284 1.087888 2.307785 18 1 0 -0.233729 1.115866 1.786154 19 1 0 -1.891383 -1.210409 2.319157 20 1 0 -0.220526 -1.225121 1.793345 21 1 0 -1.559619 -2.508784 0.110119 22 1 0 -3.217202 -1.326828 -1.272012 23 1 0 -3.232791 1.161009 -1.281779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394620 0.000000 3 C 2.320102 1.479228 0.000000 4 O 2.322996 2.321232 1.399881 0.000000 5 C 1.479299 2.316296 2.284480 1.400086 0.000000 6 H 1.081758 2.217086 3.337184 3.317434 2.231505 7 H 2.214412 1.081670 2.231763 3.312694 3.327662 8 O 3.495956 2.440517 1.201748 2.274711 3.418689 9 O 2.439406 3.493072 3.420844 2.274400 1.201617 10 C 2.978514 2.250056 2.857383 3.653124 3.806475 11 C 3.158887 2.790541 3.918328 4.633601 4.362438 12 C 2.796092 3.157686 4.353874 4.639788 3.939282 13 C 2.251782 2.978842 3.802569 3.664280 2.883777 14 C 2.828754 3.157166 3.486191 3.299289 3.007870 15 C 3.156804 2.831731 2.988173 3.294731 3.497386 16 H 3.721767 2.653462 2.989993 4.058346 4.491716 17 H 4.234571 3.834030 4.846468 5.583290 5.376880 18 H 3.293401 2.748650 4.030107 4.926600 4.656614 19 H 3.839685 4.233434 5.367106 5.591039 4.871138 20 H 2.752449 3.288499 4.650097 4.931369 4.046003 21 H 2.653237 3.720920 4.492182 4.073180 3.018573 22 H 3.450616 3.924135 3.951546 3.409808 3.165528 23 H 3.922359 3.455099 3.144989 3.401201 3.957695 6 7 8 9 10 6 H 0.000000 7 H 2.681360 0.000000 8 O 4.480497 2.830213 0.000000 9 O 2.832007 4.474376 4.487403 0.000000 10 C 3.665156 2.481675 3.364885 4.852313 0.000000 11 C 3.398391 2.718419 4.593770 5.303844 1.516203 12 C 2.713917 3.399791 5.305003 4.603556 2.560106 13 C 2.467257 3.667059 4.862005 3.371896 2.729010 14 C 3.459152 3.975646 4.365586 3.561721 2.400111 15 C 3.968842 3.474100 3.569242 4.353869 1.391253 16 H 4.453621 2.604769 3.102491 5.613195 1.087693 17 H 4.447200 3.693595 5.393311 6.281479 2.119004 18 H 3.383365 2.270304 4.633588 5.661330 2.151706 19 H 3.688104 4.448862 6.283154 5.405578 3.282111 20 H 2.267086 3.376521 5.658132 4.645953 3.318980 21 H 2.585479 4.451268 5.624401 3.115155 3.808444 22 H 4.097607 4.854749 4.791176 3.415054 3.378894 23 H 4.847738 4.115476 3.426787 4.772648 2.152196 11 12 13 14 15 11 C 0.000000 12 C 1.557541 0.000000 13 C 2.557955 1.515691 0.000000 14 C 2.917519 2.516714 1.391636 0.000000 15 C 2.516379 2.919549 2.401651 1.402748 0.000000 16 H 2.224249 3.543524 3.808764 3.379824 2.139704 17 H 1.097814 2.187089 3.279772 3.476937 2.977690 18 H 1.094847 2.201128 3.318190 3.841142 3.387995 19 H 2.187772 1.097692 2.120019 2.979962 3.479332 20 H 2.201123 1.094857 2.149132 3.386218 3.841663 21 H 3.542107 2.224575 1.087705 2.139727 3.380728 22 H 4.003194 3.486717 2.152001 1.086754 2.161286 23 H 3.486982 4.005084 3.380112 2.161122 1.086630 16 17 18 19 20 16 H 0.000000 17 H 2.580851 0.000000 18 H 2.506920 1.750325 0.000000 19 H 4.229893 2.298362 2.905764 0.000000 20 H 4.208378 2.906837 2.341035 1.751701 0.000000 21 H 4.881763 4.229016 4.207751 2.583736 2.504838 22 H 4.266386 4.513264 4.921407 3.829862 4.287986 23 H 2.461850 3.828217 4.290528 4.515500 4.921763 21 22 23 21 H 0.000000 22 H 2.460668 0.000000 23 H 4.266646 2.487905 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.368988 0.699409 -1.042690 2 6 0 0.369493 -0.695211 -1.042784 3 6 0 1.500786 -1.142935 -0.201455 4 8 0 2.086221 -0.000312 0.356529 5 6 0 1.514769 1.141443 -0.217997 6 1 0 -0.033870 1.344761 -1.811734 7 1 0 -0.023352 -1.336566 -1.820182 8 8 0 1.932255 -2.243747 0.013593 9 8 0 1.929787 2.243650 0.020291 10 6 0 -1.302406 -1.364127 0.306311 11 6 0 -2.382064 -0.784605 -0.586643 12 6 0 -2.389437 0.772911 -0.591227 13 6 0 -1.313751 1.364845 0.297499 14 6 0 -0.939881 0.706254 1.465031 15 6 0 -0.935351 -0.696477 1.470398 16 1 0 -1.154957 -2.440312 0.250093 17 1 0 -3.345637 -1.157969 -0.216072 18 1 0 -2.277705 -1.178861 -1.602695 19 1 0 -3.356365 1.140354 -0.223855 20 1 0 -2.284492 1.162156 -1.609160 21 1 0 -1.171690 2.441397 0.234594 22 1 0 -0.446790 1.253567 2.263995 23 1 0 -0.438125 -1.234306 2.273062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238439 0.8502303 0.6479669 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9676539390 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002874 -0.001187 -0.001931 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683055905 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420654 -0.000462686 0.000248180 2 6 -0.001513033 0.001101861 0.001414690 3 6 0.005046154 -0.000290339 -0.001840228 4 8 -0.000510664 -0.000038993 0.000588694 5 6 -0.004502235 -0.000966454 0.001116910 6 1 0.001297025 0.000279230 -0.001588341 7 1 0.000292680 0.000458292 -0.001149796 8 8 -0.001382413 0.000076792 0.000607517 9 8 0.001880713 -0.000112587 -0.000810231 10 6 0.000855326 0.000010994 0.000708872 11 6 -0.000122657 0.000154707 -0.000239237 12 6 0.000426472 0.000185524 -0.001112143 13 6 0.000022902 0.000138351 -0.000397281 14 6 -0.001075136 0.000921003 0.000149432 15 6 -0.000931056 -0.001475168 -0.000036902 16 1 0.000371805 -0.000105244 -0.000250416 17 1 -0.000140476 -0.000321229 0.000085121 18 1 -0.000350956 0.000183218 0.001251488 19 1 -0.000069547 0.000213663 0.000015743 20 1 -0.000311102 -0.000139579 0.001583913 21 1 0.000266891 0.000098509 -0.000189596 22 1 0.000076434 0.000202779 -0.000091893 23 1 -0.000047779 -0.000112644 -0.000064496 ------------------------------------------------------------------- Cartesian Forces: Max 0.005046154 RMS 0.001098811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001330374 RMS 0.000339200 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01508 0.00297 0.00630 0.00959 0.01461 Eigenvalues --- 0.01497 0.01890 0.02109 0.02147 0.02194 Eigenvalues --- 0.02293 0.02472 0.02589 0.03399 0.03465 Eigenvalues --- 0.03626 0.03938 0.03973 0.04205 0.04315 Eigenvalues --- 0.04542 0.04861 0.05514 0.05729 0.06159 Eigenvalues --- 0.06252 0.06679 0.07153 0.08387 0.09209 Eigenvalues --- 0.10651 0.12902 0.13690 0.15041 0.15604 Eigenvalues --- 0.15735 0.19068 0.22048 0.24189 0.24981 Eigenvalues --- 0.25335 0.25684 0.28128 0.31197 0.32164 Eigenvalues --- 0.32311 0.32429 0.33911 0.33913 0.34251 Eigenvalues --- 0.34607 0.35081 0.35086 0.35107 0.35120 Eigenvalues --- 0.35494 0.39268 0.41814 0.43710 0.44265 Eigenvalues --- 0.47144 1.03756 1.038311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R4 R12 R13 D34 1 0.45051 0.39685 0.29440 0.26542 -0.13815 D91 D39 D61 D53 D78 1 -0.13368 0.13296 0.13147 -0.12619 0.12606 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05394 -0.05097 -0.00043 -0.01508 2 R2 -0.00036 -0.00381 0.00108 0.00297 3 R3 -0.00698 -0.00614 0.00031 0.00630 4 R4 -0.09321 0.39685 0.00042 0.00959 5 R5 0.00085 -0.00658 -0.00028 0.01461 6 R6 -0.00662 -0.00275 -0.00003 0.01497 7 R7 -0.12019 0.45051 0.00027 0.01890 8 R8 -0.00427 0.00189 -0.00046 0.02109 9 R9 0.00180 0.00201 -0.00029 0.02147 10 R10 -0.00483 -0.00194 0.00058 0.02194 11 R11 0.00174 0.00309 0.00018 0.02293 12 R12 0.29939 0.29440 -0.00016 0.02472 13 R13 0.30548 0.26542 0.00052 0.02589 14 R14 0.02931 -0.00819 0.00187 0.03399 15 R15 0.03746 -0.04770 0.00038 0.03465 16 R16 -0.00004 0.00036 0.00221 0.03626 17 R17 0.00277 0.00667 -0.00028 0.03938 18 R18 -0.00125 0.00085 -0.00049 0.03973 19 R19 -0.01153 0.00027 -0.00066 0.04205 20 R20 0.03026 -0.00992 0.00027 0.04315 21 R21 -0.00130 0.00149 0.00088 0.04542 22 R22 -0.01140 0.00413 0.00016 0.04861 23 R23 0.03809 -0.04415 -0.00032 0.05514 24 R24 -0.00004 0.00112 0.00045 0.05729 25 R25 -0.05234 0.03613 0.00046 0.06159 26 R26 -0.00052 -0.00099 0.00034 0.06252 27 R27 -0.00058 -0.00019 -0.00029 0.06679 28 A1 -0.01618 0.00379 -0.00022 0.07153 29 A2 -0.03884 0.01135 0.00048 0.08387 30 A3 0.00155 0.08090 -0.00065 0.09209 31 A4 -0.01001 0.01797 -0.00014 0.10651 32 A5 0.00253 -0.04238 0.00039 0.12902 33 A6 0.06365 -0.03849 0.00018 0.13690 34 A7 -0.01529 0.01628 -0.00009 0.15041 35 A8 -0.04176 0.01178 0.00034 0.15604 36 A9 0.00717 0.05682 0.00019 0.15735 37 A10 -0.00788 0.01198 -0.00058 0.19068 38 A11 -0.00137 -0.02429 -0.00057 0.22048 39 A12 0.06375 -0.04734 0.00023 0.24189 40 A13 0.01513 -0.00807 -0.00026 0.24981 41 A14 -0.00244 0.00255 0.00033 0.25335 42 A15 -0.01323 0.00452 -0.00042 0.25684 43 A16 -0.01457 -0.00005 0.00030 0.28128 44 A17 0.01570 -0.00129 0.00039 0.31197 45 A18 -0.00571 -0.00192 0.00033 0.32164 46 A19 -0.00940 0.00268 0.00033 0.32311 47 A20 -0.09065 0.00028 0.00044 0.32429 48 A21 -0.08856 -0.01638 0.00000 0.33911 49 A22 0.05353 -0.00811 0.00004 0.33913 50 A23 0.12044 -0.02815 0.00018 0.34251 51 A24 -0.04295 -0.04697 0.00009 0.34607 52 A25 -0.00408 0.03877 0.00006 0.35081 53 A26 0.00177 0.00002 -0.00008 0.35086 54 A27 -0.05658 0.00489 -0.00004 0.35107 55 A28 -0.04949 0.01462 -0.00001 0.35120 56 A29 0.01462 -0.01453 -0.00002 0.35494 57 A30 0.01563 0.00720 -0.00076 0.39268 58 A31 0.00083 -0.00585 -0.00048 0.41814 59 A32 0.02784 0.00492 0.00088 0.43710 60 A33 -0.00735 -0.00861 0.00032 0.44265 61 A34 -0.05001 0.01527 0.00151 0.47144 62 A35 0.00116 -0.00745 -0.00025 1.03756 63 A36 0.02716 0.01433 0.00020 1.03831 64 A37 0.01515 -0.01762 0.000001000.00000 65 A38 0.01553 0.00410 0.000001000.00000 66 A39 -0.00683 -0.01142 0.000001000.00000 67 A40 0.05616 -0.01972 0.000001000.00000 68 A41 0.12170 -0.02053 0.000001000.00000 69 A42 -0.04809 -0.04130 0.000001000.00000 70 A43 -0.00459 0.03897 0.000001000.00000 71 A44 0.00252 -0.00734 0.000001000.00000 72 A45 -0.05601 0.01079 0.000001000.00000 73 A46 -0.04726 0.01775 0.000001000.00000 74 A47 0.01051 -0.00834 0.000001000.00000 75 A48 0.02160 -0.00400 0.000001000.00000 76 A49 -0.04826 0.01957 0.000001000.00000 77 A50 0.01097 -0.01090 0.000001000.00000 78 A51 0.02177 -0.00368 0.000001000.00000 79 A52 -0.02035 0.08069 0.000001000.00000 80 A53 -0.01526 0.04812 0.000001000.00000 81 D1 0.00371 0.01880 0.000001000.00000 82 D2 0.14973 -0.07426 0.000001000.00000 83 D3 0.01621 -0.02537 0.000001000.00000 84 D4 -0.14310 0.09737 0.000001000.00000 85 D5 0.00293 0.00431 0.000001000.00000 86 D6 -0.13059 0.05320 0.000001000.00000 87 D7 -0.01461 0.07615 0.000001000.00000 88 D8 0.13141 -0.01691 0.000001000.00000 89 D9 -0.00211 0.03198 0.000001000.00000 90 D10 -0.05891 0.02429 0.000001000.00000 91 D11 -0.07411 0.03800 0.000001000.00000 92 D12 0.08604 -0.04666 0.000001000.00000 93 D13 0.07084 -0.03295 0.000001000.00000 94 D14 -0.06176 0.11128 0.000001000.00000 95 D15 -0.07696 0.12499 0.000001000.00000 96 D16 0.12991 0.00159 0.000001000.00000 97 D17 -0.03692 0.08577 0.000001000.00000 98 D18 0.01576 0.04228 0.000001000.00000 99 D19 0.05684 -0.00534 0.000001000.00000 100 D20 0.04831 0.02585 0.000001000.00000 101 D21 0.04081 -0.03393 0.000001000.00000 102 D22 0.08189 -0.08155 0.000001000.00000 103 D23 0.07336 -0.05036 0.000001000.00000 104 D24 -0.08862 0.11085 0.000001000.00000 105 D25 -0.04755 0.06323 0.000001000.00000 106 D26 -0.05607 0.09442 0.000001000.00000 107 D27 0.05234 -0.05573 0.000001000.00000 108 D28 0.08426 0.00430 0.000001000.00000 109 D29 -0.09397 0.03063 0.000001000.00000 110 D30 -0.06206 0.09066 0.000001000.00000 111 D31 0.04888 -0.12049 0.000001000.00000 112 D32 0.08080 -0.06046 0.000001000.00000 113 D33 -0.13628 -0.03333 0.000001000.00000 114 D34 0.02999 -0.13815 0.000001000.00000 115 D35 -0.01874 0.01753 0.000001000.00000 116 D36 -0.06136 0.06607 0.000001000.00000 117 D37 -0.05296 0.05042 0.000001000.00000 118 D38 -0.03673 0.08442 0.000001000.00000 119 D39 -0.07935 0.13296 0.000001000.00000 120 D40 -0.07095 0.11731 0.000001000.00000 121 D41 0.08819 -0.05252 0.000001000.00000 122 D42 0.04557 -0.00399 0.000001000.00000 123 D43 0.05397 -0.01964 0.000001000.00000 124 D44 -0.09017 0.07268 0.000001000.00000 125 D45 -0.11847 0.01924 0.000001000.00000 126 D46 0.09300 -0.06093 0.000001000.00000 127 D47 0.10659 -0.07328 0.000001000.00000 128 D48 -0.11539 0.02053 0.000001000.00000 129 D49 0.11705 0.03487 0.000001000.00000 130 D50 0.01079 -0.07837 0.000001000.00000 131 D51 0.03019 -0.07023 0.000001000.00000 132 D52 0.02298 -0.05586 0.000001000.00000 133 D53 0.18651 -0.12619 0.000001000.00000 134 D54 0.20591 -0.11804 0.000001000.00000 135 D55 0.19870 -0.10367 0.000001000.00000 136 D56 0.03141 -0.02091 0.000001000.00000 137 D57 0.05081 -0.01277 0.000001000.00000 138 D58 0.04360 0.00161 0.000001000.00000 139 D59 -0.05965 0.09595 0.000001000.00000 140 D60 0.00712 0.07394 0.000001000.00000 141 D61 -0.19675 0.13147 0.000001000.00000 142 D62 -0.12998 0.10946 0.000001000.00000 143 D63 -0.05282 0.02455 0.000001000.00000 144 D64 0.01395 0.00254 0.000001000.00000 145 D65 0.00031 0.00060 0.000001000.00000 146 D66 0.01286 0.01805 0.000001000.00000 147 D67 0.00432 0.02805 0.000001000.00000 148 D68 -0.01272 -0.01229 0.000001000.00000 149 D69 -0.00017 0.00516 0.000001000.00000 150 D70 -0.00871 0.01516 0.000001000.00000 151 D71 -0.00470 -0.02348 0.000001000.00000 152 D72 0.00785 -0.00603 0.000001000.00000 153 D73 -0.00069 0.00397 0.000001000.00000 154 D74 0.00014 -0.07497 0.000001000.00000 155 D75 -0.03229 -0.04734 0.000001000.00000 156 D76 -0.02068 -0.05684 0.000001000.00000 157 D77 -0.00723 0.07999 0.000001000.00000 158 D78 -0.18636 0.12606 0.000001000.00000 159 D79 -0.03216 0.02146 0.000001000.00000 160 D80 -0.02631 0.06821 0.000001000.00000 161 D81 -0.20544 0.11427 0.000001000.00000 162 D82 -0.05124 0.00967 0.000001000.00000 163 D83 -0.01824 0.04731 0.000001000.00000 164 D84 -0.19737 0.09337 0.000001000.00000 165 D85 -0.04317 -0.01123 0.000001000.00000 166 D86 0.02515 0.03328 0.000001000.00000 167 D87 -0.00861 0.06604 0.000001000.00000 168 D88 0.01311 0.04128 0.000001000.00000 169 D89 0.05484 -0.08904 0.000001000.00000 170 D90 -0.01130 -0.06492 0.000001000.00000 171 D91 0.19610 -0.13368 0.000001000.00000 172 D92 0.12997 -0.10956 0.000001000.00000 173 D93 0.05317 -0.03088 0.000001000.00000 174 D94 -0.01296 -0.00676 0.000001000.00000 175 D95 0.00044 0.00167 0.000001000.00000 176 D96 -0.06781 0.02259 0.000001000.00000 177 D97 0.06811 -0.02180 0.000001000.00000 178 D98 -0.00013 -0.00089 0.000001000.00000 RFO step: Lambda0=1.211205536D-05 Lambda=-7.09013591D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02038869 RMS(Int)= 0.00034593 Iteration 2 RMS(Cart)= 0.00033688 RMS(Int)= 0.00013030 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63545 0.00073 0.00000 0.00143 0.00148 2.63693 R2 2.79547 0.00032 0.00000 0.00010 0.00012 2.79559 R3 2.04423 -0.00023 0.00000 0.00004 0.00005 2.04428 R4 5.62858 0.00016 0.00000 0.00763 0.00732 5.63590 R5 2.79534 -0.00015 0.00000 0.00120 0.00116 2.79649 R6 2.04406 -0.00003 0.00000 0.00038 0.00042 2.04448 R7 5.62920 0.00015 0.00000 0.00534 0.00543 5.63462 R8 2.64539 0.00031 0.00000 -0.00015 -0.00013 2.64526 R9 2.27097 -0.00011 0.00000 0.00014 0.00014 2.27111 R10 2.64578 -0.00001 0.00000 0.00066 0.00069 2.64647 R11 2.27073 0.00030 0.00000 0.00029 0.00029 2.27102 R12 4.28417 0.00090 0.00000 0.12369 0.12376 4.40793 R13 4.29025 0.00085 0.00000 0.18976 0.18986 4.48012 R14 2.86521 -0.00037 0.00000 -0.00172 -0.00155 2.86365 R15 2.62909 0.00105 0.00000 0.00088 0.00091 2.63000 R16 2.05544 -0.00004 0.00000 -0.00045 -0.00045 2.05499 R17 2.94333 -0.00031 0.00000 0.00278 0.00286 2.94619 R18 2.07457 0.00004 0.00000 0.00036 0.00036 2.07493 R19 2.06896 0.00018 0.00000 0.00040 0.00047 2.06943 R20 2.86424 0.00017 0.00000 -0.00156 -0.00180 2.86244 R21 2.07434 -0.00001 0.00000 0.00058 0.00058 2.07491 R22 2.06898 0.00037 0.00000 0.00018 0.00012 2.06910 R23 2.62981 0.00038 0.00000 0.00130 0.00128 2.63109 R24 2.05546 -0.00005 0.00000 -0.00026 -0.00026 2.05520 R25 2.65081 -0.00133 0.00000 -0.00065 -0.00064 2.65017 R26 2.05367 -0.00008 0.00000 -0.00026 -0.00026 2.05340 R27 2.05343 0.00002 0.00000 -0.00002 -0.00002 2.05342 A1 1.87399 0.00028 0.00000 0.00063 0.00061 1.87460 A2 2.21013 -0.00028 0.00000 0.00087 0.00053 2.21066 A3 0.80575 0.00009 0.00000 0.00100 0.00115 0.80689 A4 2.10193 -0.00002 0.00000 -0.01034 -0.01019 2.09175 A5 1.97052 -0.00012 0.00000 -0.00427 -0.00427 1.96625 A6 2.12506 0.00010 0.00000 0.01950 0.01931 2.14437 A7 1.87854 -0.00023 0.00000 -0.00205 -0.00208 1.87647 A8 2.20539 0.00029 0.00000 0.00913 0.00897 2.21435 A9 0.80682 -0.00001 0.00000 0.00101 0.00102 0.80784 A10 2.10257 -0.00025 0.00000 -0.01442 -0.01435 2.08822 A11 1.96662 0.00009 0.00000 -0.01752 -0.01761 1.94901 A12 2.12727 0.00027 0.00000 0.03374 0.03376 2.16103 A13 1.87495 -0.00006 0.00000 -0.00010 -0.00027 1.87468 A14 2.28315 -0.00011 0.00000 -0.00172 -0.00167 2.28147 A15 2.12492 0.00019 0.00000 0.00203 0.00209 2.12700 A16 1.90855 0.00043 0.00000 -0.00162 -0.00171 1.90684 A17 1.87677 -0.00045 0.00000 -0.00137 -0.00152 1.87525 A18 2.28123 0.00036 0.00000 0.00056 0.00048 2.28170 A19 2.12431 0.00014 0.00000 0.00187 0.00179 2.12610 A20 1.83188 -0.00028 0.00000 -0.03198 -0.03214 1.79974 A21 1.82409 -0.00018 0.00000 -0.03696 -0.03691 1.78719 A22 1.43845 0.00019 0.00000 0.00801 0.00792 1.44637 A23 1.46906 0.00002 0.00000 0.00282 0.00295 1.47201 A24 2.19691 -0.00012 0.00000 -0.01558 -0.01564 2.18127 A25 2.09119 0.00001 0.00000 -0.00694 -0.00701 2.08419 A26 2.03115 -0.00001 0.00000 0.00380 0.00399 2.03514 A27 2.07407 -0.00003 0.00000 0.00386 0.00378 2.07785 A28 1.96852 -0.00029 0.00000 -0.00010 -0.00021 1.96831 A29 1.87152 0.00013 0.00000 -0.00552 -0.00553 1.86599 A30 1.91882 0.00017 0.00000 0.01262 0.01270 1.93153 A31 1.91445 -0.00002 0.00000 -0.00750 -0.00754 1.90691 A32 1.93672 0.00013 0.00000 0.00364 0.00349 1.94021 A33 1.84882 -0.00011 0.00000 -0.00385 -0.00376 1.84505 A34 1.96649 0.00011 0.00000 -0.00087 -0.00084 1.96564 A35 1.91550 -0.00013 0.00000 -0.00786 -0.00789 1.90762 A36 1.93671 -0.00010 0.00000 0.00538 0.00561 1.94232 A37 1.87359 -0.00005 0.00000 -0.00388 -0.00388 1.86972 A38 1.91589 0.00026 0.00000 0.01189 0.01150 1.92738 A39 1.85104 -0.00009 0.00000 -0.00536 -0.00535 1.84569 A40 1.43753 -0.00012 0.00000 0.01336 0.01336 1.45089 A41 1.46901 0.00038 0.00000 -0.00207 -0.00200 1.46701 A42 2.19524 -0.00017 0.00000 -0.01201 -0.01200 2.18324 A43 2.09182 0.00003 0.00000 -0.00624 -0.00621 2.08561 A44 2.03232 -0.00001 0.00000 0.00426 0.00423 2.03655 A45 2.07354 -0.00006 0.00000 0.00121 0.00120 2.07474 A46 2.06840 -0.00023 0.00000 -0.00019 -0.00024 2.06816 A47 2.09480 0.00027 0.00000 0.00172 0.00173 2.09653 A48 2.09363 -0.00007 0.00000 -0.00367 -0.00366 2.08997 A49 2.06671 0.00015 0.00000 -0.00044 -0.00045 2.06626 A50 2.09585 0.00007 0.00000 0.00128 0.00127 2.09712 A51 2.09353 -0.00025 0.00000 -0.00223 -0.00223 2.09130 A52 1.78090 -0.00015 0.00000 -0.03387 -0.03382 1.74708 A53 1.77917 -0.00020 0.00000 -0.01435 -0.01450 1.76467 D1 0.01575 -0.00074 0.00000 -0.00504 -0.00502 0.01073 D2 -2.66275 -0.00025 0.00000 0.01593 0.01601 -2.64674 D3 1.84519 -0.00041 0.00000 -0.02741 -0.02746 1.81773 D4 2.69261 -0.00076 0.00000 -0.02766 -0.02764 2.66497 D5 0.01411 -0.00027 0.00000 -0.00669 -0.00662 0.00750 D6 -1.76113 -0.00043 0.00000 -0.05002 -0.05009 -1.81122 D7 -1.82316 -0.00033 0.00000 0.00140 0.00138 -1.82178 D8 1.78153 0.00016 0.00000 0.02237 0.02241 1.80393 D9 0.00628 0.00001 0.00000 -0.02097 -0.02106 -0.01478 D10 -0.09967 0.00048 0.00000 -0.01258 -0.01258 -0.11225 D11 3.08745 -0.00089 0.00000 -0.04013 -0.04017 3.04727 D12 -2.81097 0.00059 0.00000 0.00503 0.00507 -2.80590 D13 0.37614 -0.00078 0.00000 -0.02251 -0.02252 0.35362 D14 0.75614 0.00065 0.00000 -0.01151 -0.01138 0.74476 D15 -2.33993 -0.00071 0.00000 -0.03906 -0.03897 -2.37890 D16 1.26393 0.00021 0.00000 0.05221 0.05174 1.31567 D17 -2.39675 0.00024 0.00000 0.03002 0.02960 -2.36715 D18 -1.99000 0.00024 0.00000 -0.03020 -0.03025 -2.02025 D19 2.17810 0.00028 0.00000 -0.02085 -0.02089 2.15721 D20 0.05522 0.00034 0.00000 -0.02292 -0.02295 0.03227 D21 2.67866 -0.00030 0.00000 -0.03552 -0.03557 2.64309 D22 0.56358 -0.00027 0.00000 -0.02617 -0.02621 0.53737 D23 -1.55930 -0.00021 0.00000 -0.02824 -0.02827 -1.58757 D24 -0.03104 -0.00020 0.00000 -0.04399 -0.04422 -0.07525 D25 -2.14612 -0.00017 0.00000 -0.03463 -0.03486 -2.18098 D26 2.01419 -0.00011 0.00000 -0.03670 -0.03692 1.97727 D27 0.07344 0.00076 0.00000 0.02101 0.02099 0.09443 D28 -3.04837 -0.00058 0.00000 0.00872 0.00866 -3.03971 D29 2.78446 0.00047 0.00000 0.00870 0.00882 2.79329 D30 -0.33735 -0.00087 0.00000 -0.00358 -0.00351 -0.34085 D31 -0.78461 0.00083 0.00000 0.02151 0.02160 -0.76302 D32 2.37676 -0.00051 0.00000 0.00922 0.00927 2.38603 D33 -1.28687 -0.00001 0.00000 -0.01006 -0.01038 -1.29724 D34 2.37134 0.00051 0.00000 0.00934 0.00901 2.38036 D35 2.00087 0.00004 0.00000 -0.01097 -0.01117 1.98970 D36 -2.16639 0.00001 0.00000 -0.01962 -0.01975 -2.18614 D37 -0.04477 0.00018 0.00000 -0.02357 -0.02354 -0.06831 D38 -2.65719 -0.00038 0.00000 0.00288 0.00266 -2.65453 D39 -0.54127 -0.00041 0.00000 -0.00576 -0.00592 -0.54718 D40 1.58036 -0.00024 0.00000 -0.00971 -0.00971 1.57065 D41 0.05005 -0.00016 0.00000 0.00225 0.00193 0.05198 D42 2.16597 -0.00019 0.00000 -0.00640 -0.00665 2.15932 D43 -1.99559 -0.00002 0.00000 -0.01035 -0.01044 -2.00604 D44 -0.13818 -0.00052 0.00000 -0.02930 -0.02929 -0.16748 D45 2.98580 0.00067 0.00000 -0.01841 -0.01834 2.96746 D46 0.14800 0.00002 0.00000 0.02616 0.02614 0.17415 D47 -3.03415 0.00125 0.00000 0.05068 0.05072 -2.98343 D48 0.34106 -0.00010 0.00000 -0.03542 -0.03479 0.30627 D49 -0.32201 -0.00002 0.00000 -0.01149 -0.01133 -0.33333 D50 -0.79441 0.00006 0.00000 0.00612 0.00599 -0.78842 D51 -2.90379 0.00017 0.00000 0.01925 0.01917 -2.88462 D52 1.37715 0.00015 0.00000 0.02036 0.02019 1.39734 D53 0.58076 0.00020 0.00000 0.01607 0.01593 0.59669 D54 -1.52862 0.00032 0.00000 0.02920 0.02911 -1.49951 D55 2.75232 0.00029 0.00000 0.03031 0.03013 2.78245 D56 -3.00104 0.00010 0.00000 0.01887 0.01881 -2.98224 D57 1.17277 0.00021 0.00000 0.03200 0.03198 1.20475 D58 -0.82948 0.00019 0.00000 0.03312 0.03301 -0.79647 D59 0.74298 -0.00006 0.00000 0.00132 0.00126 0.74423 D60 -2.15058 0.00009 0.00000 0.00787 0.00785 -2.14273 D61 -0.61483 -0.00030 0.00000 -0.01140 -0.01135 -0.62618 D62 2.77480 -0.00015 0.00000 -0.00485 -0.00475 2.77005 D63 2.97770 -0.00020 0.00000 -0.01416 -0.01425 2.96344 D64 0.08414 -0.00005 0.00000 -0.00761 -0.00766 0.07648 D65 0.00115 -0.00010 0.00000 -0.00595 -0.00586 -0.00471 D66 -2.08557 -0.00001 0.00000 0.00489 0.00490 -2.08068 D67 2.15749 0.00024 0.00000 0.01306 0.01295 2.17044 D68 2.08585 -0.00014 0.00000 -0.01813 -0.01806 2.06779 D69 -0.00087 -0.00005 0.00000 -0.00729 -0.00730 -0.00817 D70 -2.04099 0.00020 0.00000 0.00088 0.00075 -2.04024 D71 -2.16057 -0.00021 0.00000 -0.02525 -0.02518 -2.18575 D72 2.03590 -0.00012 0.00000 -0.01441 -0.01443 2.02147 D73 -0.00422 0.00013 0.00000 -0.00624 -0.00638 -0.01060 D74 -0.61985 0.00008 0.00000 0.00179 0.00171 -0.61814 D75 1.56998 -0.00008 0.00000 0.01347 0.01343 1.58341 D76 -2.63651 -0.00010 0.00000 0.00414 0.00403 -2.63248 D77 0.79309 0.00016 0.00000 -0.00112 -0.00122 0.79187 D78 -0.58130 -0.00021 0.00000 -0.00841 -0.00845 -0.58974 D79 2.99759 -0.00009 0.00000 -0.00696 -0.00697 2.99063 D80 2.90393 0.00003 0.00000 -0.01406 -0.01412 2.88982 D81 1.52954 -0.00034 0.00000 -0.02135 -0.02134 1.50820 D82 -1.17475 -0.00022 0.00000 -0.01990 -0.01986 -1.19461 D83 -1.37476 0.00002 0.00000 -0.01641 -0.01668 -1.39145 D84 -2.74915 -0.00035 0.00000 -0.02370 -0.02391 -2.77306 D85 0.82974 -0.00023 0.00000 -0.02225 -0.02243 0.80731 D86 -1.57308 -0.00034 0.00000 0.00337 0.00340 -1.56968 D87 0.61199 -0.00008 0.00000 0.01467 0.01484 0.62684 D88 2.63082 -0.00007 0.00000 0.01309 0.01304 2.64387 D89 -0.74406 0.00008 0.00000 -0.00096 -0.00099 -0.74505 D90 2.15286 -0.00009 0.00000 -0.01124 -0.01122 2.14164 D91 0.61248 0.00017 0.00000 0.01491 0.01486 0.62734 D92 -2.77378 0.00000 0.00000 0.00463 0.00463 -2.76915 D93 -2.97663 0.00006 0.00000 0.01412 0.01403 -2.96259 D94 -0.07970 -0.00011 0.00000 0.00384 0.00380 -0.07590 D95 0.00237 -0.00003 0.00000 -0.00431 -0.00422 -0.00185 D96 2.89627 -0.00013 0.00000 -0.01034 -0.01029 2.88598 D97 -2.89472 0.00009 0.00000 0.00519 0.00520 -2.88952 D98 -0.00082 -0.00001 0.00000 -0.00084 -0.00087 -0.00169 Item Value Threshold Converged? Maximum Force 0.001330 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.091345 0.001800 NO RMS Displacement 0.020360 0.001200 NO Predicted change in Energy=-3.834208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179059 -0.754556 -0.891859 2 6 0 0.165641 0.640733 -0.903236 3 6 0 -0.256553 1.071020 -2.254728 4 8 0 -0.602641 -0.080280 -2.971811 5 6 0 -0.220217 -1.211986 -2.240879 6 1 0 0.793855 -1.389527 -0.268082 7 1 0 0.770974 1.300740 -0.296228 8 8 0 -0.319304 2.166598 -2.744776 9 8 0 -0.263831 -2.316038 -2.713555 10 6 0 -1.674937 1.299900 0.220147 11 6 0 -1.228610 0.713071 1.544081 12 6 0 -1.220018 -0.845958 1.540980 13 6 0 -1.666450 -1.428465 0.215906 14 6 0 -2.636363 -0.766366 -0.532048 15 6 0 -2.640317 0.636040 -0.531024 16 1 0 -1.559072 2.374463 0.099963 17 1 0 -1.934410 1.069820 2.305782 18 1 0 -0.251510 1.113290 1.834492 19 1 0 -1.915405 -1.214197 2.306771 20 1 0 -0.236493 -1.238591 1.819143 21 1 0 -1.548298 -2.502213 0.089794 22 1 0 -3.212322 -1.306588 -1.278480 23 1 0 -3.217628 1.175352 -1.277080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395401 0.000000 3 C 2.319461 1.479839 0.000000 4 O 2.322047 2.321448 1.399813 0.000000 5 C 1.479364 2.317486 2.283337 1.400453 0.000000 6 H 1.081786 2.218115 3.332328 3.312775 2.225261 7 H 2.220222 1.081895 2.223579 3.309498 3.328351 8 O 3.494970 2.440227 1.201822 2.276024 3.417391 9 O 2.439867 3.493450 3.418002 2.275984 1.201772 10 C 2.982390 2.254820 2.861679 3.639136 3.805579 11 C 3.173210 2.817539 3.937508 4.627583 4.364472 12 C 2.807931 3.178757 4.360100 4.618734 3.928872 13 C 2.255481 2.981713 3.786722 3.620888 2.859063 14 C 2.838344 3.157361 3.465127 3.249489 2.992731 15 C 3.164307 2.830541 2.973667 3.259246 3.492233 16 H 3.714239 2.643266 2.989997 4.046766 4.487169 17 H 4.244998 3.859031 4.859367 5.563212 5.368167 18 H 3.332751 2.809355 4.089441 4.964720 4.692178 19 H 3.850880 4.251548 5.364818 5.556306 4.853327 20 H 2.785050 3.332404 4.683068 4.942569 4.060142 21 H 2.646073 3.715078 4.464681 4.016646 2.976662 22 H 3.457699 3.917078 3.916970 3.343896 3.144497 23 H 3.925611 3.445589 3.120040 3.359596 3.951299 6 7 8 9 10 6 H 0.000000 7 H 2.690513 0.000000 8 O 4.474278 2.816701 0.000000 9 O 2.820897 4.471619 4.483088 0.000000 10 C 3.683249 2.499825 3.373378 4.865473 0.000000 11 C 3.434417 2.780365 4.618861 5.313545 1.515380 12 C 2.761134 3.456544 5.315495 4.601792 2.560520 13 C 2.507760 3.694845 4.848187 3.367025 2.728382 14 C 3.496341 3.992303 4.343639 3.576221 2.399915 15 C 3.995698 3.483369 3.553929 4.373316 1.391735 16 H 4.454138 2.595950 3.110108 5.620883 1.087453 17 H 4.485153 3.760702 5.414760 6.280812 2.114269 18 H 3.431866 2.370776 4.699335 5.696066 2.160342 19 H 3.741750 4.507454 6.284540 5.398649 3.276051 20 H 2.332576 3.455139 5.694869 4.659076 3.327138 21 H 2.617599 4.471072 5.598483 3.089220 3.806454 22 H 4.132462 4.861032 4.752116 3.431039 3.376865 23 H 4.867102 4.109348 3.396614 4.793556 2.153392 11 12 13 14 15 11 C 0.000000 12 C 1.559055 0.000000 13 C 2.557719 1.514740 0.000000 14 C 2.912183 2.511934 1.392315 0.000000 15 C 2.510958 2.916637 2.401770 1.402411 0.000000 16 H 2.225962 3.544376 3.806210 3.380059 2.142277 17 H 1.098003 2.182999 3.268152 3.452187 2.955323 18 H 1.095098 2.205178 3.329023 3.849823 3.395560 19 H 2.183516 1.097997 2.116508 2.962976 3.464383 20 H 2.206567 1.094923 2.156664 3.392708 3.849142 21 H 3.543331 2.226407 1.087565 2.140966 3.380318 22 H 3.997622 3.482931 2.153547 1.086614 2.158630 23 H 3.482649 4.002200 3.378612 2.159446 1.086621 16 17 18 19 20 16 H 0.000000 17 H 2.590098 0.000000 18 H 2.511745 1.748186 0.000000 19 H 4.227937 2.284096 2.899791 0.000000 20 H 4.214137 2.906630 2.351979 1.748462 0.000000 21 H 4.876698 4.221268 4.218707 2.590123 2.511617 22 H 4.264209 4.486347 4.930802 3.813732 4.295981 23 H 2.466764 3.807188 4.299254 4.499968 4.929592 21 22 23 21 H 0.000000 22 H 2.463873 0.000000 23 H 4.263741 2.481946 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.376381 0.701729 -1.051480 2 6 0 0.375773 -0.693663 -1.056576 3 6 0 1.498704 -1.142601 -0.203696 4 8 0 2.059309 -0.002953 0.384863 5 6 0 1.509104 1.140710 -0.207234 6 1 0 0.004081 1.350667 -1.832845 7 1 0 0.009768 -1.339819 -1.843354 8 8 0 1.932320 -2.243653 0.006154 9 8 0 1.943515 2.239415 0.012738 10 6 0 -1.313427 -1.365458 0.277406 11 6 0 -2.401448 -0.759956 -0.586281 12 6 0 -2.388106 0.798948 -0.569158 13 6 0 -1.293436 1.362617 0.313120 14 6 0 -0.926288 0.680755 1.470189 15 6 0 -0.935338 -0.721508 1.451844 16 1 0 -1.165976 -2.439565 0.193100 17 1 0 -3.360582 -1.118288 -0.189707 18 1 0 -2.341393 -1.144672 -1.609818 19 1 0 -3.344035 1.165684 -0.172544 20 1 0 -2.310538 1.206944 -1.582261 21 1 0 -1.129321 2.436510 0.261950 22 1 0 -0.419811 1.206153 2.275277 23 1 0 -0.434859 -1.275516 2.241363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249915 0.8507406 0.6485094 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0785714228 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.17D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004385 -0.000424 0.002083 Ang= -0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683370504 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000531709 -0.000705670 -0.000290988 2 6 -0.001346392 0.001632928 0.000720215 3 6 0.002301428 -0.000345085 -0.000618959 4 8 0.000155954 0.000061120 -0.000286377 5 6 -0.001258451 -0.000325365 0.000455683 6 1 0.000177735 0.000224554 -0.000052462 7 1 0.000164227 -0.000445423 0.000240143 8 8 -0.000983680 -0.000131068 0.000287111 9 8 0.000232930 0.000223259 -0.000203160 10 6 0.001936914 0.000112428 0.000088693 11 6 -0.000065771 -0.000306461 0.000366604 12 6 -0.000196088 0.000339803 0.000131886 13 6 0.001074149 -0.000163396 -0.000279103 14 6 -0.000640491 0.000975028 -0.000501743 15 6 -0.000744030 -0.001369322 -0.000422373 16 1 -0.000325113 0.000050447 0.000103573 17 1 0.000065661 -0.000014758 0.000066737 18 1 0.000049282 0.000076974 -0.000249705 19 1 0.000017827 0.000013122 -0.000035227 20 1 0.000063722 0.000147144 0.000246200 21 1 -0.000073188 0.000011173 0.000217934 22 1 -0.000001398 -0.000060488 -0.000012625 23 1 -0.000073516 -0.000000945 0.000027945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301428 RMS 0.000604975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001141614 RMS 0.000192399 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00868 0.00545 0.00663 0.00761 0.01072 Eigenvalues --- 0.01478 0.01866 0.02038 0.02152 0.02189 Eigenvalues --- 0.02298 0.02318 0.02615 0.03437 0.03478 Eigenvalues --- 0.03676 0.03963 0.04041 0.04212 0.04361 Eigenvalues --- 0.04592 0.04935 0.05474 0.05764 0.06183 Eigenvalues --- 0.06336 0.06623 0.07150 0.08300 0.09160 Eigenvalues --- 0.10516 0.12840 0.13711 0.14985 0.15578 Eigenvalues --- 0.15704 0.19075 0.22079 0.24218 0.25002 Eigenvalues --- 0.25342 0.25726 0.28109 0.31283 0.32271 Eigenvalues --- 0.32403 0.32440 0.33911 0.33913 0.34267 Eigenvalues --- 0.34773 0.35081 0.35087 0.35107 0.35120 Eigenvalues --- 0.35490 0.39243 0.41797 0.43694 0.44226 Eigenvalues --- 0.46951 1.03756 1.038311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R4 D24 D26 D61 1 0.42986 0.39714 0.16817 0.15633 0.14767 R12 D91 D78 D92 D34 1 0.14723 -0.14666 0.14499 -0.14296 -0.14290 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05134 -0.04799 -0.00082 -0.00868 2 R2 0.00737 -0.00478 -0.00013 0.00545 3 R3 -0.00631 -0.00462 0.00006 0.00663 4 R4 -0.09301 0.39714 -0.00064 0.00761 5 R5 -0.00249 -0.00560 -0.00043 0.01072 6 R6 -0.00423 -0.00369 -0.00006 0.01478 7 R7 -0.11906 0.42986 0.00015 0.01866 8 R8 -0.01323 0.00277 -0.00022 0.02038 9 R9 0.00167 0.00099 -0.00015 0.02152 10 R10 -0.00484 -0.00185 0.00030 0.02189 11 R11 0.00165 0.00144 0.00006 0.02298 12 R12 0.30884 0.14723 -0.00005 0.02318 13 R13 0.34295 0.10854 0.00006 0.02615 14 R14 0.02005 -0.00813 0.00035 0.03437 15 R15 0.03810 -0.04001 0.00045 0.03478 16 R16 -0.00010 0.00059 -0.00065 0.03676 17 R17 -0.00312 0.00043 -0.00033 0.03963 18 R18 -0.00111 0.00075 -0.00028 0.04041 19 R19 -0.01026 -0.00246 -0.00047 0.04212 20 R20 0.02460 -0.00636 -0.00003 0.04361 21 R21 -0.00112 0.00093 -0.00035 0.04592 22 R22 -0.01352 0.00066 0.00010 0.04935 23 R23 0.04299 -0.04039 -0.00006 0.05474 24 R24 -0.00005 0.00067 0.00006 0.05764 25 R25 -0.04097 0.03381 -0.00001 0.06183 26 R26 -0.00055 0.00016 -0.00021 0.06336 27 R27 -0.00055 0.00017 -0.00012 0.06623 28 A1 -0.03764 0.00574 -0.00018 0.07150 29 A2 -0.01338 0.02230 -0.00031 0.08300 30 A3 0.00105 0.07775 -0.00027 0.09160 31 A4 -0.01413 0.02754 0.00027 0.10516 32 A5 0.00305 -0.04997 0.00003 0.12840 33 A6 0.06327 -0.05402 0.00002 0.13711 34 A7 0.00005 0.01054 0.00007 0.14985 35 A8 -0.05467 0.02213 -0.00002 0.15578 36 A9 0.00800 0.05324 -0.00004 0.15704 37 A10 -0.01162 0.02303 -0.00025 0.19075 38 A11 0.00108 -0.01199 0.00010 0.22079 39 A12 0.06300 -0.07811 -0.00011 0.24218 40 A13 0.01214 -0.00461 -0.00015 0.25002 41 A14 -0.00220 0.00608 -0.00029 0.25342 42 A15 -0.01016 -0.00147 -0.00032 0.25726 43 A16 -0.02129 -0.00545 0.00047 0.28109 44 A17 0.02782 -0.00103 0.00050 0.31283 45 A18 -0.01098 0.00090 0.00015 0.32271 46 A19 -0.01659 0.00026 -0.00009 0.32403 47 A20 -0.09177 0.03585 0.00015 0.32440 48 A21 -0.08765 0.03202 -0.00003 0.33911 49 A22 0.05161 -0.01513 0.00002 0.33913 50 A23 0.11733 -0.03810 -0.00004 0.34267 51 A24 -0.04323 -0.05351 -0.00003 0.34773 52 A25 -0.00180 0.04587 0.00001 0.35081 53 A26 -0.05552 0.00897 0.00003 0.35087 54 A27 0.00091 0.00008 0.00001 0.35107 55 A28 -0.04328 0.01472 -0.00003 0.35120 56 A29 0.01297 -0.00553 -0.00023 0.35490 57 A30 0.01005 -0.00427 -0.00023 0.39243 58 A31 -0.00248 -0.01255 -0.00036 0.41797 59 A32 0.03110 0.01142 0.00048 0.43694 60 A33 -0.00696 -0.00615 0.00011 0.44226 61 A34 -0.05039 0.01903 0.00145 0.46951 62 A35 -0.00003 -0.00964 -0.00009 1.03756 63 A36 0.03181 0.00889 -0.00022 1.03831 64 A37 0.01711 -0.01283 0.000001000.00000 65 A38 0.01414 0.00120 0.000001000.00000 66 A39 -0.01085 -0.00961 0.000001000.00000 67 A40 0.06617 -0.03724 0.000001000.00000 68 A41 0.10607 -0.01593 0.000001000.00000 69 A42 -0.04746 -0.04900 0.000001000.00000 70 A43 -0.00296 0.04773 0.000001000.00000 71 A44 -0.00205 -0.00694 0.000001000.00000 72 A45 -0.05033 0.01203 0.000001000.00000 73 A46 -0.04736 0.01560 0.000001000.00000 74 A47 0.01190 -0.01161 0.000001000.00000 75 A48 0.02130 -0.00306 0.000001000.00000 76 A49 -0.05250 0.02267 0.000001000.00000 77 A50 0.01326 -0.01366 0.000001000.00000 78 A51 0.02493 -0.00581 0.000001000.00000 79 A52 -0.02913 0.08848 0.000001000.00000 80 A53 -0.02004 0.05583 0.000001000.00000 81 D1 0.00534 0.00487 0.000001000.00000 82 D2 0.14871 -0.12139 0.000001000.00000 83 D3 0.00754 -0.01630 0.000001000.00000 84 D4 -0.13869 0.13026 0.000001000.00000 85 D5 0.00468 0.00400 0.000001000.00000 86 D6 -0.13649 0.10910 0.000001000.00000 87 D7 -0.03312 0.07407 0.000001000.00000 88 D8 0.11024 -0.05219 0.000001000.00000 89 D9 -0.03092 0.05290 0.000001000.00000 90 D10 -0.06285 0.01153 0.000001000.00000 91 D11 -0.07897 0.00339 0.000001000.00000 92 D12 0.06862 -0.10254 0.000001000.00000 93 D13 0.05250 -0.11067 0.000001000.00000 94 D14 -0.07211 0.09484 0.000001000.00000 95 D15 -0.08823 0.08670 0.000001000.00000 96 D16 0.12765 -0.07085 0.000001000.00000 97 D17 -0.03792 0.06295 0.000001000.00000 98 D18 -0.02034 0.06988 0.000001000.00000 99 D19 0.01523 0.01220 0.000001000.00000 100 D20 -0.06158 0.05804 0.000001000.00000 101 D21 0.03609 -0.01408 0.000001000.00000 102 D22 0.07165 -0.07176 0.000001000.00000 103 D23 -0.00515 -0.02592 0.000001000.00000 104 D24 -0.08808 0.16817 0.000001000.00000 105 D25 -0.05251 0.11049 0.000001000.00000 106 D26 -0.12931 0.15633 0.000001000.00000 107 D27 0.05347 -0.01988 0.000001000.00000 108 D28 0.08788 -0.01969 0.000001000.00000 109 D29 -0.09210 0.09561 0.000001000.00000 110 D30 -0.05768 0.09580 0.000001000.00000 111 D31 0.04475 -0.07908 0.000001000.00000 112 D32 0.07916 -0.07889 0.000001000.00000 113 D33 -0.11835 -0.00608 0.000001000.00000 114 D34 0.03966 -0.14290 0.000001000.00000 115 D35 -0.03827 0.02474 0.000001000.00000 116 D36 -0.07551 0.08408 0.000001000.00000 117 D37 -0.07291 0.07216 0.000001000.00000 118 D38 -0.03653 0.06863 0.000001000.00000 119 D39 -0.07377 0.12797 0.000001000.00000 120 D40 -0.07117 0.11605 0.000001000.00000 121 D41 0.08526 -0.08539 0.000001000.00000 122 D42 0.04802 -0.02605 0.000001000.00000 123 D43 0.05062 -0.03797 0.000001000.00000 124 D44 -0.09257 0.02879 0.000001000.00000 125 D45 -0.12325 0.02866 0.000001000.00000 126 D46 0.09804 -0.02564 0.000001000.00000 127 D47 0.11243 -0.01837 0.000001000.00000 128 D48 -0.10857 0.08019 0.000001000.00000 129 D49 0.10434 0.03732 0.000001000.00000 130 D50 0.00966 -0.06913 0.000001000.00000 131 D51 0.02990 -0.05870 0.000001000.00000 132 D52 0.02584 -0.04618 0.000001000.00000 133 D53 0.17835 -0.13349 0.000001000.00000 134 D54 0.19859 -0.12306 0.000001000.00000 135 D55 0.19453 -0.11055 0.000001000.00000 136 D56 0.04306 -0.00215 0.000001000.00000 137 D57 0.06330 0.00828 0.000001000.00000 138 D58 0.05924 0.02079 0.000001000.00000 139 D59 -0.05576 0.09742 0.000001000.00000 140 D60 0.00345 0.08416 0.000001000.00000 141 D61 -0.18631 0.14767 0.000001000.00000 142 D62 -0.12710 0.13441 0.000001000.00000 143 D63 -0.03362 0.01052 0.000001000.00000 144 D64 0.02559 -0.00274 0.000001000.00000 145 D65 0.00146 -0.00957 0.000001000.00000 146 D66 0.01181 0.00097 0.000001000.00000 147 D67 0.00649 0.01340 0.000001000.00000 148 D68 -0.01117 -0.01567 0.000001000.00000 149 D69 -0.00081 -0.00513 0.000001000.00000 150 D70 -0.00613 0.00730 0.000001000.00000 151 D71 -0.00309 -0.02412 0.000001000.00000 152 D72 0.00727 -0.01358 0.000001000.00000 153 D73 0.00195 -0.00115 0.000001000.00000 154 D74 0.00381 -0.08814 0.000001000.00000 155 D75 -0.02192 -0.06354 0.000001000.00000 156 D76 -0.01253 -0.07614 0.000001000.00000 157 D77 -0.01290 0.09298 0.000001000.00000 158 D78 -0.17752 0.14499 0.000001000.00000 159 D79 -0.03213 0.01577 0.000001000.00000 160 D80 -0.03181 0.08396 0.000001000.00000 161 D81 -0.19643 0.13596 0.000001000.00000 162 D82 -0.05104 0.00674 0.000001000.00000 163 D83 -0.02799 0.06612 0.000001000.00000 164 D84 -0.19261 0.11812 0.000001000.00000 165 D85 -0.04722 -0.01110 0.000001000.00000 166 D86 0.02566 0.00421 0.000001000.00000 167 D87 -0.00589 0.03652 0.000001000.00000 168 D88 0.01520 0.01677 0.000001000.00000 169 D89 0.04364 -0.08307 0.000001000.00000 170 D90 -0.01541 -0.07937 0.000001000.00000 171 D91 0.18511 -0.14666 0.000001000.00000 172 D92 0.12606 -0.14296 0.000001000.00000 173 D93 0.04894 -0.01908 0.000001000.00000 174 D94 -0.01011 -0.01538 0.000001000.00000 175 D95 0.00171 -0.00473 0.000001000.00000 176 D96 -0.05900 0.00729 0.000001000.00000 177 D97 0.06189 -0.00712 0.000001000.00000 178 D98 0.00118 0.00490 0.000001000.00000 RFO step: Lambda0=7.703143501D-05 Lambda=-1.29600673D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01026530 RMS(Int)= 0.00007865 Iteration 2 RMS(Cart)= 0.00007612 RMS(Int)= 0.00004044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63693 0.00063 0.00000 -0.00351 -0.00346 2.63346 R2 2.79559 0.00014 0.00000 -0.00025 -0.00029 2.79531 R3 2.04428 -0.00004 0.00000 -0.00004 -0.00003 2.04425 R4 5.63590 -0.00047 0.00000 0.02703 0.02695 5.66285 R5 2.79649 -0.00007 0.00000 -0.00034 -0.00031 2.79618 R6 2.04448 -0.00007 0.00000 -0.00041 -0.00040 2.04408 R7 5.63462 -0.00019 0.00000 0.03184 0.03178 5.66641 R8 2.64526 0.00009 0.00000 0.00046 0.00049 2.64576 R9 2.27111 -0.00019 0.00000 -0.00012 -0.00012 2.27100 R10 2.64647 0.00001 0.00000 -0.00062 -0.00062 2.64585 R11 2.27102 -0.00014 0.00000 -0.00002 -0.00002 2.27099 R12 4.40793 0.00002 0.00000 0.01845 0.01846 4.42639 R13 4.48012 -0.00021 0.00000 -0.02066 -0.02060 4.45952 R14 2.86365 0.00005 0.00000 -0.00063 -0.00064 2.86301 R15 2.63000 0.00114 0.00000 -0.00137 -0.00135 2.62864 R16 2.05499 0.00000 0.00000 0.00018 0.00018 2.05516 R17 2.94619 -0.00031 0.00000 -0.00267 -0.00271 2.94348 R18 2.07493 0.00000 0.00000 0.00005 0.00005 2.07497 R19 2.06943 -0.00009 0.00000 -0.00057 -0.00053 2.06891 R20 2.86244 0.00035 0.00000 0.00111 0.00109 2.86354 R21 2.07491 -0.00004 0.00000 -0.00006 -0.00006 2.07485 R22 2.06910 0.00001 0.00000 -0.00027 -0.00026 2.06884 R23 2.63109 0.00063 0.00000 -0.00305 -0.00301 2.62808 R24 2.05520 -0.00004 0.00000 -0.00009 -0.00009 2.05511 R25 2.65017 -0.00087 0.00000 0.00224 0.00229 2.65246 R26 2.05340 0.00004 0.00000 0.00024 0.00024 2.05364 R27 2.05342 0.00002 0.00000 0.00011 0.00011 2.05352 A1 1.87460 0.00003 0.00000 0.00297 0.00299 1.87759 A2 2.21066 -0.00018 0.00000 -0.00104 -0.00108 2.20958 A3 0.80689 -0.00006 0.00000 0.00636 0.00636 0.81326 A4 2.09175 0.00017 0.00000 0.00555 0.00546 2.09721 A5 1.96625 -0.00005 0.00000 -0.00849 -0.00853 1.95772 A6 2.14437 -0.00008 0.00000 -0.00540 -0.00548 2.13889 A7 1.87647 -0.00020 0.00000 -0.00133 -0.00138 1.87509 A8 2.21435 0.00002 0.00000 -0.00328 -0.00324 2.21111 A9 0.80784 -0.00015 0.00000 0.00268 0.00271 0.81055 A10 2.08822 0.00013 0.00000 0.00639 0.00640 2.09462 A11 1.94901 0.00005 0.00000 0.00626 0.00624 1.95525 A12 2.16103 -0.00003 0.00000 -0.01347 -0.01348 2.14755 A13 1.87468 0.00016 0.00000 0.00173 0.00166 1.87635 A14 2.28147 0.00006 0.00000 0.00076 0.00068 2.28215 A15 2.12700 -0.00022 0.00000 -0.00234 -0.00243 2.12458 A16 1.90684 0.00006 0.00000 0.00045 0.00044 1.90728 A17 1.87525 -0.00003 0.00000 -0.00007 -0.00019 1.87506 A18 2.28170 0.00022 0.00000 0.00137 0.00138 2.28308 A19 2.12610 -0.00018 0.00000 -0.00107 -0.00106 2.12504 A20 1.79974 0.00006 0.00000 0.00543 0.00537 1.80511 A21 1.78719 0.00009 0.00000 0.00702 0.00692 1.79411 A22 1.44637 0.00014 0.00000 0.00099 0.00096 1.44734 A23 1.47201 -0.00015 0.00000 -0.00768 -0.00764 1.46437 A24 2.18127 0.00017 0.00000 0.00170 0.00167 2.18293 A25 2.08419 -0.00002 0.00000 0.00507 0.00504 2.08923 A26 2.03514 -0.00004 0.00000 0.00040 0.00040 2.03553 A27 2.07785 -0.00001 0.00000 -0.00228 -0.00226 2.07559 A28 1.96831 -0.00009 0.00000 0.00055 0.00053 1.96884 A29 1.86599 0.00010 0.00000 0.00125 0.00124 1.86723 A30 1.93153 -0.00008 0.00000 -0.00316 -0.00312 1.92841 A31 1.90691 -0.00001 0.00000 0.00042 0.00043 1.90735 A32 1.94021 0.00012 0.00000 0.00174 0.00168 1.94189 A33 1.84505 -0.00004 0.00000 -0.00085 -0.00083 1.84423 A34 1.96564 0.00006 0.00000 0.00293 0.00290 1.96854 A35 1.90762 0.00000 0.00000 0.00138 0.00139 1.90901 A36 1.94232 -0.00007 0.00000 -0.00238 -0.00237 1.93995 A37 1.86972 0.00003 0.00000 -0.00083 -0.00083 1.86889 A38 1.92738 0.00000 0.00000 -0.00130 -0.00130 1.92609 A39 1.84569 -0.00002 0.00000 0.00013 0.00013 1.84582 A40 1.45089 -0.00003 0.00000 -0.00397 -0.00397 1.44692 A41 1.46701 0.00003 0.00000 -0.00238 -0.00239 1.46462 A42 2.18324 0.00012 0.00000 -0.00149 -0.00149 2.18175 A43 2.08561 0.00005 0.00000 0.00460 0.00456 2.09018 A44 2.03655 -0.00003 0.00000 -0.00245 -0.00248 2.03407 A45 2.07474 -0.00007 0.00000 0.00207 0.00208 2.07683 A46 2.06816 -0.00014 0.00000 0.00026 0.00022 2.06838 A47 2.09653 0.00003 0.00000 -0.00132 -0.00130 2.09522 A48 2.08997 0.00011 0.00000 0.00136 0.00137 2.09135 A49 2.06626 0.00004 0.00000 0.00257 0.00251 2.06877 A50 2.09712 0.00001 0.00000 -0.00193 -0.00191 2.09521 A51 2.09130 -0.00005 0.00000 -0.00076 -0.00073 2.09056 A52 1.74708 -0.00005 0.00000 0.01499 0.01498 1.76206 A53 1.76467 -0.00015 0.00000 0.00058 0.00055 1.76522 D1 0.01073 -0.00029 0.00000 -0.00839 -0.00842 0.00231 D2 -2.64674 -0.00019 0.00000 -0.01419 -0.01423 -2.66097 D3 1.81773 -0.00005 0.00000 0.00174 0.00171 1.81944 D4 2.66497 -0.00018 0.00000 0.00937 0.00937 2.67433 D5 0.00750 -0.00008 0.00000 0.00358 0.00356 0.01106 D6 -1.81122 0.00006 0.00000 0.01951 0.01950 -1.79172 D7 -1.82178 -0.00019 0.00000 0.00565 0.00558 -1.81621 D8 1.80393 -0.00009 0.00000 -0.00015 -0.00023 1.80371 D9 -0.01478 0.00005 0.00000 0.01578 0.01571 0.00092 D10 -0.11225 0.00029 0.00000 0.01812 0.01817 -0.09407 D11 3.04727 -0.00011 0.00000 0.00332 0.00337 3.05064 D12 -2.80590 0.00030 0.00000 0.00392 0.00386 -2.80204 D13 0.35362 -0.00010 0.00000 -0.01089 -0.01094 0.34267 D14 0.74476 0.00023 0.00000 0.02540 0.02537 0.77013 D15 -2.37890 -0.00017 0.00000 0.01060 0.01056 -2.36834 D16 1.31567 -0.00013 0.00000 -0.01676 -0.01676 1.29891 D17 -2.36715 -0.00006 0.00000 0.00204 0.00212 -2.36503 D18 -2.02025 0.00005 0.00000 0.01648 0.01650 -2.00375 D19 2.15721 0.00006 0.00000 0.00990 0.00994 2.16715 D20 0.03227 0.00014 0.00000 0.01809 0.01807 0.05035 D21 2.64309 -0.00002 0.00000 0.00189 0.00201 2.64510 D22 0.53737 0.00000 0.00000 -0.00469 -0.00455 0.53281 D23 -1.58757 0.00007 0.00000 0.00349 0.00358 -1.58399 D24 -0.07525 -0.00016 0.00000 0.02121 0.02119 -0.05406 D25 -2.18098 -0.00014 0.00000 0.01463 0.01463 -2.16635 D26 1.97727 -0.00007 0.00000 0.02281 0.02276 2.00003 D27 0.09443 0.00020 0.00000 -0.00415 -0.00415 0.09027 D28 -3.03971 -0.00044 0.00000 -0.02754 -0.02756 -3.06727 D29 2.79329 0.00008 0.00000 -0.00181 -0.00178 2.79151 D30 -0.34085 -0.00056 0.00000 -0.02521 -0.02519 -0.36604 D31 -0.76302 0.00040 0.00000 -0.00717 -0.00716 -0.77017 D32 2.38603 -0.00024 0.00000 -0.03056 -0.03056 2.35547 D33 -1.29724 0.00009 0.00000 -0.01016 -0.01019 -1.30743 D34 2.38036 0.00029 0.00000 -0.01430 -0.01433 2.36603 D35 1.98970 0.00018 0.00000 0.01556 0.01557 2.00527 D36 -2.18614 0.00023 0.00000 0.02152 0.02152 -2.16462 D37 -0.06831 0.00021 0.00000 0.02186 0.02188 -0.04643 D38 -2.65453 -0.00021 0.00000 0.00874 0.00873 -2.64580 D39 -0.54718 -0.00015 0.00000 0.01470 0.01468 -0.53250 D40 1.57065 -0.00018 0.00000 0.01504 0.01504 1.58569 D41 0.05198 0.00018 0.00000 0.00897 0.00893 0.06091 D42 2.15932 0.00023 0.00000 0.01494 0.01489 2.17420 D43 -2.00604 0.00021 0.00000 0.01528 0.01525 -1.99079 D44 -0.16748 -0.00003 0.00000 0.01583 0.01586 -0.15162 D45 2.96746 0.00054 0.00000 0.03672 0.03672 3.00418 D46 0.17415 -0.00017 0.00000 -0.02122 -0.02124 0.15291 D47 -2.98343 0.00019 0.00000 -0.00799 -0.00803 -2.99146 D48 0.30627 0.00003 0.00000 0.01676 0.01683 0.32310 D49 -0.33333 0.00014 0.00000 0.01755 0.01770 -0.31564 D50 -0.78842 0.00014 0.00000 -0.00637 -0.00640 -0.79482 D51 -2.88462 0.00013 0.00000 -0.00804 -0.00808 -2.89269 D52 1.39734 0.00016 0.00000 -0.00612 -0.00620 1.39114 D53 0.59669 0.00005 0.00000 -0.01596 -0.01598 0.58071 D54 -1.49951 0.00004 0.00000 -0.01763 -0.01765 -1.51716 D55 2.78245 0.00007 0.00000 -0.01571 -0.01578 2.76667 D56 -2.98224 -0.00012 0.00000 -0.00891 -0.00889 -2.99112 D57 1.20475 -0.00013 0.00000 -0.01058 -0.01056 1.19419 D58 -0.79647 -0.00010 0.00000 -0.00866 -0.00869 -0.80516 D59 0.74423 -0.00006 0.00000 0.00772 0.00769 0.75193 D60 -2.14273 -0.00003 0.00000 0.00839 0.00836 -2.13437 D61 -0.62618 -0.00014 0.00000 0.01223 0.01227 -0.61391 D62 2.77005 -0.00011 0.00000 0.01290 0.01294 2.78298 D63 2.96344 0.00005 0.00000 0.00427 0.00429 2.96773 D64 0.07648 0.00007 0.00000 0.00494 0.00496 0.08144 D65 -0.00471 -0.00001 0.00000 0.00402 0.00403 -0.00068 D66 -2.08068 -0.00008 0.00000 0.00229 0.00230 -2.07838 D67 2.17044 -0.00002 0.00000 0.00268 0.00268 2.17312 D68 2.06779 0.00006 0.00000 0.00622 0.00622 2.07401 D69 -0.00817 -0.00001 0.00000 0.00448 0.00448 -0.00369 D70 -2.04024 0.00005 0.00000 0.00488 0.00486 -2.03538 D71 -2.18575 0.00008 0.00000 0.00644 0.00645 -2.17930 D72 2.02147 0.00001 0.00000 0.00470 0.00472 2.02618 D73 -0.01060 0.00007 0.00000 0.00510 0.00510 -0.00550 D74 -0.61814 0.00011 0.00000 -0.01078 -0.01080 -0.62893 D75 1.58341 0.00002 0.00000 -0.01114 -0.01120 1.57221 D76 -2.63248 0.00005 0.00000 -0.01023 -0.01028 -2.64276 D77 0.79187 -0.00014 0.00000 0.00433 0.00431 0.79618 D78 -0.58974 -0.00014 0.00000 0.01056 0.01058 -0.57916 D79 2.99063 -0.00002 0.00000 -0.00002 -0.00002 2.99061 D80 2.88982 -0.00008 0.00000 0.00724 0.00723 2.89704 D81 1.50820 -0.00009 0.00000 0.01347 0.01350 1.52170 D82 -1.19461 0.00004 0.00000 0.00289 0.00290 -1.19171 D83 -1.39145 -0.00009 0.00000 0.00627 0.00627 -1.38518 D84 -2.77306 -0.00010 0.00000 0.01250 0.01254 -2.76053 D85 0.80731 0.00003 0.00000 0.00192 0.00194 0.80925 D86 -1.56968 -0.00019 0.00000 -0.00401 -0.00395 -1.57363 D87 0.62684 -0.00016 0.00000 -0.00293 -0.00290 0.62394 D88 2.64387 -0.00014 0.00000 -0.00447 -0.00443 2.63943 D89 -0.74505 0.00007 0.00000 -0.00911 -0.00909 -0.75414 D90 2.14164 0.00007 0.00000 -0.00763 -0.00762 2.13403 D91 0.62734 0.00004 0.00000 -0.01619 -0.01620 0.61114 D92 -2.76915 0.00005 0.00000 -0.01471 -0.01472 -2.78388 D93 -2.96259 -0.00007 0.00000 -0.00649 -0.00647 -2.96906 D94 -0.07590 -0.00007 0.00000 -0.00500 -0.00499 -0.08089 D95 -0.00185 0.00004 0.00000 0.00357 0.00358 0.00173 D96 2.88598 0.00002 0.00000 0.00272 0.00273 2.88872 D97 -2.88952 0.00005 0.00000 0.00249 0.00250 -2.88702 D98 -0.00169 0.00003 0.00000 0.00165 0.00166 -0.00003 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.042136 0.001800 NO RMS Displacement 0.010257 0.001200 NO Predicted change in Energy=-2.670671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182526 -0.756124 -0.902918 2 6 0 0.178071 0.637435 -0.905437 3 6 0 -0.240223 1.076997 -2.254974 4 8 0 -0.587887 -0.067943 -2.981918 5 6 0 -0.229352 -1.206609 -2.250319 6 1 0 0.787302 -1.398036 -0.276482 7 1 0 0.784854 1.286743 -0.288793 8 8 0 -0.319892 2.177050 -2.732222 9 8 0 -0.286129 -2.308382 -2.726864 10 6 0 -1.685587 1.299057 0.222383 11 6 0 -1.230684 0.716402 1.544853 12 6 0 -1.222466 -0.841196 1.547457 13 6 0 -1.672209 -1.432733 0.226848 14 6 0 -2.633969 -0.774884 -0.532334 15 6 0 -2.641516 0.628717 -0.533778 16 1 0 -1.578186 2.374438 0.100829 17 1 0 -1.929498 1.076608 2.311387 18 1 0 -0.251780 1.119062 1.824567 19 1 0 -1.914165 -1.207873 2.317278 20 1 0 -0.237144 -1.230564 1.823290 21 1 0 -1.552582 -2.507294 0.109796 22 1 0 -3.200390 -1.319209 -1.283252 23 1 0 -3.213943 1.164603 -1.286120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393568 0.000000 3 C 2.316702 1.479674 0.000000 4 O 2.321502 2.322934 1.400074 0.000000 5 C 1.479212 2.318447 2.283637 1.400123 0.000000 6 H 1.081770 2.215827 3.331070 3.313559 2.228511 7 H 2.216586 1.081683 2.227250 3.312479 3.330616 8 O 3.493177 2.440394 1.201760 2.274679 3.419003 9 O 2.440476 3.494412 3.418418 2.275012 1.201758 10 C 2.996651 2.276608 2.876750 3.652559 3.809624 11 C 3.187017 2.827498 3.943315 4.638970 4.370808 12 C 2.825877 3.188188 4.370670 4.638518 3.942449 13 C 2.274689 2.998533 3.809038 3.651655 2.875643 14 C 2.840832 3.168819 3.482380 3.269048 2.986643 15 C 3.166901 2.843989 2.988257 3.270492 3.483313 16 H 3.729348 2.667244 3.003882 4.055768 4.491231 17 H 4.260436 3.870747 4.868810 5.579337 5.377057 18 H 3.338281 2.805292 4.079775 4.962283 4.691902 19 H 3.869089 4.262453 5.378495 5.580316 4.868422 20 H 2.798826 3.332833 4.685840 4.956283 4.073687 21 H 2.665105 3.730305 4.490163 4.054598 3.002142 22 H 3.450483 3.922396 3.930475 3.358020 3.126493 23 H 3.920719 3.453778 3.128795 3.360219 3.931934 6 7 8 9 10 6 H 0.000000 7 H 2.684808 0.000000 8 O 4.476357 2.825500 0.000000 9 O 2.825838 4.473938 4.485563 0.000000 10 C 3.693015 2.522803 3.371303 4.865199 0.000000 11 C 3.443890 2.783872 4.610466 5.318747 1.515041 12 C 2.770558 3.453878 5.314141 4.615104 2.559489 13 C 2.510725 3.701161 4.859566 3.378224 2.731826 14 C 3.486958 3.999746 4.348375 3.560890 2.402135 15 C 3.991330 3.497574 3.552524 4.357067 1.391019 16 H 4.468720 2.630370 3.106194 5.620861 1.087546 17 H 4.494656 3.764678 5.407383 6.288307 2.114926 18 H 3.439460 2.359877 4.678494 5.697726 2.157590 19 H 3.749890 4.505488 6.284652 5.413409 3.274985 20 H 2.342345 3.441252 5.689584 4.676323 3.325639 21 H 2.618152 4.474058 5.616019 3.112894 3.810338 22 H 4.113573 4.864370 4.756112 3.399323 3.378887 23 H 4.857617 4.123100 3.389953 4.765445 2.151634 11 12 13 14 15 11 C 0.000000 12 C 1.557622 0.000000 13 C 2.559465 1.515320 0.000000 14 C 2.916821 2.514412 1.390721 0.000000 15 C 2.513730 2.916485 2.401600 1.403622 0.000000 16 H 2.225994 3.543949 3.810417 3.381391 2.140313 17 H 1.098028 2.182076 3.272353 3.465697 2.966908 18 H 1.094819 2.204911 3.328962 3.849265 3.393091 19 H 2.183259 1.097963 2.116365 2.970839 3.468519 20 H 2.203481 1.094784 2.156134 3.391369 3.846258 21 H 3.543335 2.225248 1.087517 2.140788 3.381498 22 H 4.002703 3.486200 2.151424 1.086738 2.160664 23 H 3.485486 4.002295 3.378190 2.160133 1.086677 16 17 18 19 20 16 H 0.000000 17 H 2.587345 0.000000 18 H 2.511294 1.747436 0.000000 19 H 4.225930 2.284540 2.901881 0.000000 20 H 4.214417 2.902645 2.349672 1.748410 0.000000 21 H 4.881808 4.222964 4.216988 2.586932 2.509279 22 H 4.265003 4.502948 4.929301 3.824995 4.294100 23 H 2.462322 3.820943 4.295679 4.505835 4.926114 21 22 23 21 H 0.000000 22 H 2.463209 0.000000 23 H 4.265153 2.483851 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.384813 0.697509 -1.057604 2 6 0 0.383728 -0.696052 -1.062253 3 6 0 1.507560 -1.143109 -0.209858 4 8 0 2.072901 -0.002982 0.373843 5 6 0 1.510065 1.140523 -0.205774 6 1 0 0.004480 1.345378 -1.835961 7 1 0 0.011498 -1.339393 -1.848124 8 8 0 1.927077 -2.245375 0.020888 9 8 0 1.939811 2.240169 0.018547 10 6 0 -1.315428 -1.364805 0.297372 11 6 0 -2.401086 -0.774536 -0.579143 12 6 0 -2.398565 0.783082 -0.576917 13 6 0 -1.311264 1.367014 0.302284 14 6 0 -0.928595 0.700553 1.461378 15 6 0 -0.931764 -0.703063 1.459195 16 1 0 -1.165912 -2.439956 0.230653 17 1 0 -3.361196 -1.136148 -0.187875 18 1 0 -2.328916 -1.170220 -1.597404 19 1 0 -3.358319 1.148390 -0.188400 20 1 0 -2.319455 1.179431 -1.594365 21 1 0 -1.158817 2.441842 0.237497 22 1 0 -0.416536 1.238665 2.254619 23 1 0 -0.421916 -1.245178 2.251050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236223 0.8473894 0.6464994 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1926120590 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003207 0.000136 -0.000849 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683384111 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602470 0.000561519 0.000329365 2 6 0.000361683 -0.001040011 -0.000833721 3 6 -0.000855798 0.000303058 0.000045623 4 8 -0.000133487 -0.000039702 0.000419858 5 6 0.000603303 0.000111068 -0.000415255 6 1 -0.000079886 -0.000116818 -0.000223239 7 1 -0.000461245 0.000094322 0.000363650 8 8 0.000518022 0.000036795 -0.000152712 9 8 -0.000168850 -0.000061526 0.000179997 10 6 -0.000814389 0.000030984 -0.000017035 11 6 -0.000230655 0.000200554 -0.000180778 12 6 0.000251376 -0.000051749 -0.000622403 13 6 -0.000746704 -0.000067469 0.000243001 14 6 0.000263712 -0.000370917 0.000408443 15 6 0.000494350 0.000492532 0.000193864 16 1 0.000129819 -0.000054348 -0.000035739 17 1 -0.000028619 0.000069496 -0.000014807 18 1 0.000211472 -0.000031399 0.000075402 19 1 -0.000006868 -0.000026466 -0.000042908 20 1 0.000124486 -0.000127080 0.000343085 21 1 0.000052288 0.000022360 -0.000149946 22 1 -0.000056423 0.000093188 0.000053870 23 1 -0.000030057 -0.000028390 0.000032385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040011 RMS 0.000342276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542581 RMS 0.000116010 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01523 0.00542 0.00689 0.00915 0.01203 Eigenvalues --- 0.01490 0.01863 0.02061 0.02151 0.02201 Eigenvalues --- 0.02285 0.02323 0.02603 0.03448 0.03492 Eigenvalues --- 0.03745 0.03975 0.04095 0.04261 0.04418 Eigenvalues --- 0.04611 0.04928 0.05482 0.05768 0.06203 Eigenvalues --- 0.06330 0.06645 0.07161 0.08347 0.09186 Eigenvalues --- 0.10523 0.12889 0.13695 0.14997 0.15586 Eigenvalues --- 0.15716 0.19081 0.22070 0.24232 0.25006 Eigenvalues --- 0.25349 0.25774 0.28138 0.31322 0.32274 Eigenvalues --- 0.32410 0.32443 0.33911 0.33913 0.34266 Eigenvalues --- 0.34746 0.35081 0.35087 0.35107 0.35120 Eigenvalues --- 0.35498 0.39241 0.41837 0.43708 0.44252 Eigenvalues --- 0.46973 1.03756 1.038311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R4 R12 D24 D61 1 0.43648 0.41266 0.19732 0.15662 0.14844 D78 D34 D91 D26 D92 1 0.14531 -0.14361 -0.14334 0.14264 -0.13737 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05068 -0.05685 0.00048 -0.01523 2 R2 0.00066 -0.00588 0.00003 0.00542 3 R3 -0.00636 -0.00560 -0.00004 0.00689 4 R4 -0.09242 0.41266 -0.00016 0.00915 5 R5 0.00089 -0.00499 0.00022 0.01203 6 R6 -0.00606 -0.00277 0.00022 0.01490 7 R7 -0.11689 0.43648 -0.00002 0.01863 8 R8 -0.00432 0.00172 0.00012 0.02061 9 R9 0.00166 0.00133 0.00005 0.02151 10 R10 -0.00433 -0.00243 -0.00014 0.02201 11 R11 0.00166 0.00139 0.00006 0.02285 12 R12 0.32358 0.19732 0.00020 0.02323 13 R13 0.33541 0.12088 -0.00019 0.02603 14 R14 0.03132 -0.01052 -0.00018 0.03448 15 R15 0.03530 -0.04766 0.00016 0.03492 16 R16 -0.00004 -0.00008 -0.00004 0.03745 17 R17 0.00405 0.00493 0.00013 0.03975 18 R18 -0.00113 0.00144 0.00026 0.04095 19 R19 -0.01154 0.00024 0.00023 0.04261 20 R20 0.03198 -0.01021 -0.00011 0.04418 21 R21 -0.00116 0.00074 -0.00024 0.04611 22 R22 -0.01181 0.00463 -0.00002 0.04928 23 R23 0.03579 -0.04593 0.00006 0.05482 24 R24 -0.00006 0.00064 0.00013 0.05768 25 R25 -0.05258 0.03814 -0.00002 0.06203 26 R26 -0.00051 -0.00066 0.00019 0.06330 27 R27 -0.00053 -0.00015 -0.00003 0.06645 28 A1 -0.01552 0.00554 0.00019 0.07161 29 A2 -0.04068 0.02309 -0.00021 0.08347 30 A3 0.00284 0.07292 0.00032 0.09186 31 A4 -0.00706 0.02280 0.00021 0.10523 32 A5 -0.00199 -0.04926 0.00000 0.12889 33 A6 0.06427 -0.05019 0.00018 0.13695 34 A7 -0.01603 0.01473 -0.00004 0.14997 35 A8 -0.04190 0.01366 0.00011 0.15586 36 A9 0.00698 0.06159 0.00012 0.15716 37 A10 -0.00741 0.02278 0.00001 0.19081 38 A11 -0.00521 -0.01175 -0.00022 0.22070 39 A12 0.06577 -0.07813 0.00028 0.24232 40 A13 0.01611 -0.00955 -0.00013 0.25006 41 A14 -0.00482 0.00697 0.00026 0.25349 42 A15 -0.01096 0.00275 0.00023 0.25774 43 A16 -0.01693 -0.00357 -0.00027 0.28138 44 A17 0.01578 -0.00253 -0.00050 0.31322 45 A18 -0.00402 -0.00136 0.00004 0.32274 46 A19 -0.01168 0.00387 0.00021 0.32410 47 A20 -0.09239 0.02668 -0.00009 0.32443 48 A21 -0.09023 0.03088 0.00000 0.33911 49 A22 0.05563 -0.01642 0.00004 0.33913 50 A23 0.11338 -0.03315 0.00010 0.34266 51 A24 -0.04337 -0.05582 0.00000 0.34746 52 A25 0.00012 0.04128 0.00001 0.35081 53 A26 0.00451 0.00862 -0.00004 0.35087 54 A27 -0.05898 0.00261 -0.00004 0.35107 55 A28 -0.04999 0.01468 0.00000 0.35120 56 A29 0.01451 -0.00945 0.00027 0.35498 57 A30 0.01833 0.00106 0.00000 0.39241 58 A31 -0.00109 -0.00917 0.00015 0.41837 59 A32 0.02954 0.00696 -0.00036 0.43708 60 A33 -0.00951 -0.00640 -0.00004 0.44252 61 A34 -0.04989 0.02000 -0.00065 0.46973 62 A35 -0.00061 -0.01205 0.00005 1.03756 63 A36 0.02872 0.01167 0.00003 1.03831 64 A37 0.01489 -0.02115 0.000001000.00000 65 A38 0.01795 0.01001 0.000001000.00000 66 A39 -0.00918 -0.01226 0.000001000.00000 67 A40 0.05843 -0.03813 0.000001000.00000 68 A41 0.11475 -0.01573 0.000001000.00000 69 A42 -0.04828 -0.05115 0.000001000.00000 70 A43 -0.00027 0.04190 0.000001000.00000 71 A44 0.00448 -0.00480 0.000001000.00000 72 A45 -0.05816 0.01470 0.000001000.00000 73 A46 -0.04656 0.01731 0.000001000.00000 74 A47 0.01073 -0.00926 0.000001000.00000 75 A48 0.02069 -0.00650 0.000001000.00000 76 A49 -0.04717 0.02383 0.000001000.00000 77 A50 0.01107 -0.01220 0.000001000.00000 78 A51 0.02078 -0.00676 0.000001000.00000 79 A52 -0.02797 0.08434 0.000001000.00000 80 A53 -0.02221 0.04774 0.000001000.00000 81 D1 0.00039 0.00204 0.000001000.00000 82 D2 0.14306 -0.11571 0.000001000.00000 83 D3 0.00823 -0.02227 0.000001000.00000 84 D4 -0.14040 0.12147 0.000001000.00000 85 D5 0.00226 0.00372 0.000001000.00000 86 D6 -0.13256 0.09716 0.000001000.00000 87 D7 -0.01100 0.06855 0.000001000.00000 88 D8 0.13166 -0.04919 0.000001000.00000 89 D9 -0.00317 0.04425 0.000001000.00000 90 D10 -0.05768 0.01380 0.000001000.00000 91 D11 -0.08523 0.02432 0.000001000.00000 92 D12 0.08288 -0.09698 0.000001000.00000 93 D13 0.05533 -0.08646 0.000001000.00000 94 D14 -0.05886 0.09079 0.000001000.00000 95 D15 -0.08642 0.10131 0.000001000.00000 96 D16 0.13001 -0.06001 0.000001000.00000 97 D17 -0.03019 0.06887 0.000001000.00000 98 D18 0.01304 0.06306 0.000001000.00000 99 D19 0.04771 0.01046 0.000001000.00000 100 D20 0.04923 0.04909 0.000001000.00000 101 D21 0.03225 -0.01559 0.000001000.00000 102 D22 0.06692 -0.06820 0.000001000.00000 103 D23 0.06844 -0.02957 0.000001000.00000 104 D24 -0.09256 0.15662 0.000001000.00000 105 D25 -0.05790 0.10401 0.000001000.00000 106 D26 -0.05638 0.14264 0.000001000.00000 107 D27 0.05701 -0.01754 0.000001000.00000 108 D28 0.08161 -0.00459 0.000001000.00000 109 D29 -0.08534 0.08807 0.000001000.00000 110 D30 -0.06075 0.10101 0.000001000.00000 111 D31 0.05404 -0.08721 0.000001000.00000 112 D32 0.07863 -0.07426 0.000001000.00000 113 D33 -0.13305 -0.01500 0.000001000.00000 114 D34 0.02931 -0.14361 0.000001000.00000 115 D35 -0.01822 0.01757 0.000001000.00000 116 D36 -0.05421 0.07153 0.000001000.00000 117 D37 -0.05528 0.06269 0.000001000.00000 118 D38 -0.03377 0.07081 0.000001000.00000 119 D39 -0.06977 0.12476 0.000001000.00000 120 D40 -0.07083 0.11592 0.000001000.00000 121 D41 0.08932 -0.08176 0.000001000.00000 122 D42 0.05332 -0.02780 0.000001000.00000 123 D43 0.05226 -0.03664 0.000001000.00000 124 D44 -0.09404 0.02782 0.000001000.00000 125 D45 -0.11598 0.01623 0.000001000.00000 126 D46 0.09423 -0.02596 0.000001000.00000 127 D47 0.11876 -0.03533 0.000001000.00000 128 D48 -0.11490 0.06579 0.000001000.00000 129 D49 0.11395 0.03672 0.000001000.00000 130 D50 0.01131 -0.07299 0.000001000.00000 131 D51 0.03293 -0.06413 0.000001000.00000 132 D52 0.02690 -0.05190 0.000001000.00000 133 D53 0.17832 -0.13181 0.000001000.00000 134 D54 0.19994 -0.12295 0.000001000.00000 135 D55 0.19391 -0.11072 0.000001000.00000 136 D56 0.03031 -0.00258 0.000001000.00000 137 D57 0.05193 0.00628 0.000001000.00000 138 D58 0.04590 0.01851 0.000001000.00000 139 D59 -0.05436 0.09971 0.000001000.00000 140 D60 0.00965 0.07939 0.000001000.00000 141 D61 -0.18820 0.14844 0.000001000.00000 142 D62 -0.12419 0.12812 0.000001000.00000 143 D63 -0.05275 0.01451 0.000001000.00000 144 D64 0.01126 -0.00582 0.000001000.00000 145 D65 -0.00006 -0.01115 0.000001000.00000 146 D66 0.01334 0.01088 0.000001000.00000 147 D67 0.00813 0.02634 0.000001000.00000 148 D68 -0.01415 -0.01992 0.000001000.00000 149 D69 -0.00074 0.00211 0.000001000.00000 150 D70 -0.00596 0.01757 0.000001000.00000 151 D71 -0.00922 -0.02924 0.000001000.00000 152 D72 0.00419 -0.00722 0.000001000.00000 153 D73 -0.00103 0.00824 0.000001000.00000 154 D74 0.00016 -0.08720 0.000001000.00000 155 D75 -0.02931 -0.06203 0.000001000.00000 156 D76 -0.02061 -0.07312 0.000001000.00000 157 D77 -0.00726 0.09358 0.000001000.00000 158 D78 -0.17784 0.14531 0.000001000.00000 159 D79 -0.03049 0.01439 0.000001000.00000 160 D80 -0.02813 0.07656 0.000001000.00000 161 D81 -0.19872 0.12829 0.000001000.00000 162 D82 -0.05136 -0.00262 0.000001000.00000 163 D83 -0.02168 0.05554 0.000001000.00000 164 D84 -0.19227 0.10728 0.000001000.00000 165 D85 -0.04491 -0.02364 0.000001000.00000 166 D86 0.02332 0.00922 0.000001000.00000 167 D87 -0.00703 0.05134 0.000001000.00000 168 D88 0.01421 0.02473 0.000001000.00000 169 D89 0.04931 -0.07947 0.000001000.00000 170 D90 -0.01442 -0.07350 0.000001000.00000 171 D91 0.18755 -0.14334 0.000001000.00000 172 D92 0.12383 -0.13737 0.000001000.00000 173 D93 0.05228 -0.01374 0.000001000.00000 174 D94 -0.01144 -0.00777 0.000001000.00000 175 D95 0.00019 -0.00807 0.000001000.00000 176 D96 -0.06507 0.01137 0.000001000.00000 177 D97 0.06522 -0.01360 0.000001000.00000 178 D98 -0.00004 0.00584 0.000001000.00000 RFO step: Lambda0=1.488404827D-05 Lambda=-2.97940039D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356177 RMS(Int)= 0.00000958 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63346 -0.00053 0.00000 0.00101 0.00101 2.63447 R2 2.79531 -0.00008 0.00000 0.00009 0.00009 2.79539 R3 2.04425 -0.00004 0.00000 -0.00011 -0.00011 2.04414 R4 5.66285 0.00027 0.00000 -0.00927 -0.00927 5.65358 R5 2.79618 0.00008 0.00000 0.00025 0.00025 2.79643 R6 2.04408 0.00004 0.00000 0.00020 0.00020 2.04428 R7 5.66641 0.00014 0.00000 -0.00982 -0.00983 5.65657 R8 2.64576 -0.00010 0.00000 -0.00026 -0.00025 2.64550 R9 2.27100 0.00006 0.00000 0.00000 0.00000 2.27100 R10 2.64585 -0.00008 0.00000 0.00003 0.00003 2.64588 R11 2.27099 -0.00001 0.00000 -0.00005 -0.00005 2.27094 R12 4.42639 0.00013 0.00000 -0.00853 -0.00853 4.41786 R13 4.45952 -0.00010 0.00000 -0.00644 -0.00643 4.45309 R14 2.86301 -0.00007 0.00000 0.00007 0.00006 2.86308 R15 2.62864 -0.00054 0.00000 0.00057 0.00057 2.62922 R16 2.05516 -0.00004 0.00000 -0.00011 -0.00011 2.05506 R17 2.94348 0.00018 0.00000 0.00090 0.00090 2.94438 R18 2.07497 0.00003 0.00000 0.00004 0.00004 2.07501 R19 2.06891 0.00013 0.00000 0.00036 0.00036 2.06927 R20 2.86354 -0.00024 0.00000 -0.00030 -0.00030 2.86324 R21 2.07485 -0.00001 0.00000 -0.00006 -0.00006 2.07479 R22 2.06884 0.00025 0.00000 0.00051 0.00051 2.06935 R23 2.62808 -0.00035 0.00000 0.00095 0.00095 2.62903 R24 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05510 R25 2.65246 0.00031 0.00000 -0.00114 -0.00113 2.65133 R26 2.05364 -0.00005 0.00000 -0.00013 -0.00013 2.05351 R27 2.05352 -0.00002 0.00000 -0.00004 -0.00004 2.05348 A1 1.87759 0.00000 0.00000 -0.00075 -0.00075 1.87684 A2 2.20958 0.00010 0.00000 0.00082 0.00082 2.21040 A3 0.81326 -0.00001 0.00000 -0.00283 -0.00283 0.81042 A4 2.09721 -0.00010 0.00000 -0.00171 -0.00172 2.09549 A5 1.95772 0.00006 0.00000 0.00299 0.00298 1.96070 A6 2.13889 0.00002 0.00000 0.00126 0.00125 2.14014 A7 1.87509 0.00018 0.00000 0.00035 0.00034 1.87543 A8 2.21111 -0.00014 0.00000 0.00060 0.00060 2.21171 A9 0.81055 0.00015 0.00000 -0.00026 -0.00025 0.81030 A10 2.09462 -0.00003 0.00000 -0.00166 -0.00165 2.09297 A11 1.95525 0.00011 0.00000 0.00012 0.00011 1.95537 A12 2.14755 -0.00015 0.00000 0.00190 0.00190 2.14945 A13 1.87635 -0.00022 0.00000 -0.00075 -0.00076 1.87559 A14 2.28215 0.00005 0.00000 -0.00002 -0.00003 2.28213 A15 2.12458 0.00017 0.00000 0.00086 0.00086 2.12544 A16 1.90728 0.00006 0.00000 0.00014 0.00014 1.90742 A17 1.87506 -0.00005 0.00000 -0.00007 -0.00008 1.87498 A18 2.28308 -0.00012 0.00000 -0.00048 -0.00048 2.28260 A19 2.12504 0.00017 0.00000 0.00054 0.00054 2.12558 A20 1.80511 0.00002 0.00000 -0.00061 -0.00061 1.80450 A21 1.79411 0.00015 0.00000 0.00110 0.00109 1.79520 A22 1.44734 -0.00004 0.00000 -0.00074 -0.00074 1.44660 A23 1.46437 0.00009 0.00000 0.00307 0.00307 1.46744 A24 2.18293 -0.00011 0.00000 0.00012 0.00012 2.18306 A25 2.08923 -0.00008 0.00000 -0.00187 -0.00187 2.08736 A26 2.03553 0.00004 0.00000 -0.00005 -0.00005 2.03548 A27 2.07559 0.00005 0.00000 0.00049 0.00049 2.07608 A28 1.96884 0.00001 0.00000 -0.00031 -0.00031 1.96853 A29 1.86723 -0.00007 0.00000 -0.00001 -0.00001 1.86722 A30 1.92841 0.00012 0.00000 0.00064 0.00063 1.92904 A31 1.90735 0.00006 0.00000 0.00055 0.00056 1.90790 A32 1.94189 -0.00012 0.00000 -0.00128 -0.00128 1.94061 A33 1.84423 0.00001 0.00000 0.00052 0.00053 1.84475 A34 1.96854 0.00005 0.00000 -0.00056 -0.00056 1.96798 A35 1.90901 -0.00001 0.00000 -0.00062 -0.00062 1.90840 A36 1.93995 -0.00003 0.00000 0.00050 0.00050 1.94044 A37 1.86889 -0.00013 0.00000 -0.00052 -0.00052 1.86837 A38 1.92609 0.00012 0.00000 0.00148 0.00148 1.92757 A39 1.84582 -0.00001 0.00000 -0.00034 -0.00034 1.84547 A40 1.44692 -0.00005 0.00000 0.00004 0.00004 1.44696 A41 1.46462 0.00001 0.00000 0.00133 0.00133 1.46594 A42 2.18175 -0.00006 0.00000 0.00112 0.00112 2.18287 A43 2.09018 -0.00010 0.00000 -0.00190 -0.00190 2.08827 A44 2.03407 0.00005 0.00000 0.00092 0.00092 2.03498 A45 2.07683 0.00007 0.00000 -0.00042 -0.00042 2.07641 A46 2.06838 0.00008 0.00000 -0.00010 -0.00011 2.06827 A47 2.09522 0.00005 0.00000 0.00070 0.00070 2.09593 A48 2.09135 -0.00013 0.00000 -0.00068 -0.00067 2.09067 A49 2.06877 0.00006 0.00000 -0.00035 -0.00036 2.06841 A50 2.09521 0.00001 0.00000 0.00075 0.00075 2.09596 A51 2.09056 -0.00006 0.00000 0.00005 0.00005 2.09061 A52 1.76206 -0.00008 0.00000 -0.00370 -0.00370 1.75836 A53 1.76522 -0.00005 0.00000 -0.00088 -0.00088 1.76433 D1 0.00231 0.00002 0.00000 -0.00043 -0.00043 0.00188 D2 -2.66097 -0.00001 0.00000 0.00160 0.00160 -2.65937 D3 1.81944 0.00002 0.00000 -0.00060 -0.00060 1.81883 D4 2.67433 -0.00001 0.00000 -0.00463 -0.00463 2.66971 D5 0.01106 -0.00004 0.00000 -0.00260 -0.00260 0.00846 D6 -1.79172 -0.00001 0.00000 -0.00480 -0.00480 -1.79652 D7 -1.81621 -0.00006 0.00000 -0.00498 -0.00498 -1.82119 D8 1.80371 -0.00009 0.00000 -0.00294 -0.00295 1.80075 D9 0.00092 -0.00006 0.00000 -0.00515 -0.00515 -0.00423 D10 -0.09407 -0.00007 0.00000 -0.00337 -0.00336 -0.09744 D11 3.05064 0.00012 0.00000 0.00207 0.00207 3.05272 D12 -2.80204 -0.00011 0.00000 -0.00028 -0.00029 -2.80233 D13 0.34267 0.00008 0.00000 0.00516 0.00515 0.34783 D14 0.77013 -0.00008 0.00000 -0.00643 -0.00643 0.76370 D15 -2.36834 0.00011 0.00000 -0.00099 -0.00100 -2.36933 D16 1.29891 0.00000 0.00000 0.00328 0.00328 1.30220 D17 -2.36503 0.00000 0.00000 -0.00105 -0.00104 -2.36606 D18 -2.00375 -0.00006 0.00000 -0.00479 -0.00479 -2.00853 D19 2.16715 0.00003 0.00000 -0.00238 -0.00237 2.16478 D20 0.05035 -0.00007 0.00000 -0.00536 -0.00536 0.04498 D21 2.64510 0.00000 0.00000 0.00002 0.00003 2.64513 D22 0.53281 0.00009 0.00000 0.00243 0.00245 0.53526 D23 -1.58399 -0.00002 0.00000 -0.00055 -0.00054 -1.58453 D24 -0.05406 0.00006 0.00000 -0.00547 -0.00547 -0.05953 D25 -2.16635 0.00015 0.00000 -0.00306 -0.00306 -2.16941 D26 2.00003 0.00005 0.00000 -0.00604 -0.00605 1.99398 D27 0.09027 0.00004 0.00000 0.00408 0.00408 0.09435 D28 -3.06727 0.00030 0.00000 0.01112 0.01112 -3.05615 D29 2.79151 0.00002 0.00000 0.00289 0.00289 2.79440 D30 -0.36604 0.00028 0.00000 0.00993 0.00994 -0.35610 D31 -0.77017 -0.00018 0.00000 0.00425 0.00425 -0.76592 D32 2.35547 0.00008 0.00000 0.01130 0.01129 2.36676 D33 -1.30743 -0.00005 0.00000 0.00570 0.00571 -1.30172 D34 2.36603 -0.00012 0.00000 0.00738 0.00738 2.37341 D35 2.00527 -0.00012 0.00000 -0.00578 -0.00578 1.99949 D36 -2.16462 -0.00022 0.00000 -0.00802 -0.00802 -2.17264 D37 -0.04643 -0.00013 0.00000 -0.00720 -0.00720 -0.05362 D38 -2.64580 0.00009 0.00000 -0.00549 -0.00549 -2.65128 D39 -0.53250 -0.00001 0.00000 -0.00772 -0.00772 -0.54023 D40 1.58569 0.00007 0.00000 -0.00691 -0.00691 1.57878 D41 0.06091 -0.00009 0.00000 -0.00509 -0.00509 0.05582 D42 2.17420 -0.00019 0.00000 -0.00733 -0.00733 2.16687 D43 -1.99079 -0.00010 0.00000 -0.00651 -0.00651 -1.99730 D44 -0.15162 -0.00008 0.00000 -0.00630 -0.00630 -0.15792 D45 3.00418 -0.00031 0.00000 -0.01257 -0.01257 2.99161 D46 0.15291 0.00011 0.00000 0.00611 0.00611 0.15902 D47 -2.99146 -0.00006 0.00000 0.00126 0.00126 -2.99020 D48 0.32310 0.00002 0.00000 -0.00471 -0.00471 0.31839 D49 -0.31564 -0.00007 0.00000 -0.00766 -0.00765 -0.32329 D50 -0.79482 -0.00007 0.00000 0.00164 0.00163 -0.79318 D51 -2.89269 -0.00010 0.00000 0.00114 0.00114 -2.89156 D52 1.39114 -0.00013 0.00000 0.00021 0.00020 1.39134 D53 0.58071 0.00003 0.00000 0.00525 0.00524 0.58596 D54 -1.51716 0.00000 0.00000 0.00475 0.00475 -1.51242 D55 2.76667 -0.00003 0.00000 0.00382 0.00381 2.77048 D56 -2.99112 0.00007 0.00000 0.00189 0.00190 -2.98923 D57 1.19419 0.00004 0.00000 0.00140 0.00140 1.19559 D58 -0.80516 0.00001 0.00000 0.00047 0.00046 -0.80470 D59 0.75193 0.00007 0.00000 -0.00201 -0.00201 0.74991 D60 -2.13437 0.00001 0.00000 -0.00394 -0.00394 -2.13831 D61 -0.61391 0.00005 0.00000 -0.00343 -0.00342 -0.61733 D62 2.78298 -0.00001 0.00000 -0.00535 -0.00535 2.77763 D63 2.96773 0.00002 0.00000 0.00015 0.00015 2.96789 D64 0.08144 -0.00005 0.00000 -0.00177 -0.00177 0.07967 D65 -0.00068 -0.00008 0.00000 -0.00176 -0.00176 -0.00244 D66 -2.07838 0.00006 0.00000 -0.00034 -0.00034 -2.07872 D67 2.17312 0.00009 0.00000 0.00016 0.00016 2.17328 D68 2.07401 -0.00013 0.00000 -0.00160 -0.00160 2.07241 D69 -0.00369 0.00001 0.00000 -0.00018 -0.00018 -0.00387 D70 -2.03538 0.00005 0.00000 0.00033 0.00032 -2.03505 D71 -2.17930 -0.00015 0.00000 -0.00137 -0.00136 -2.18067 D72 2.02618 -0.00002 0.00000 0.00005 0.00006 2.02624 D73 -0.00550 0.00002 0.00000 0.00056 0.00056 -0.00495 D74 -0.62893 -0.00005 0.00000 0.00490 0.00490 -0.62404 D75 1.57221 -0.00004 0.00000 0.00402 0.00402 1.57623 D76 -2.64276 -0.00003 0.00000 0.00432 0.00432 -2.63844 D77 0.79618 0.00012 0.00000 -0.00126 -0.00126 0.79492 D78 -0.57916 0.00011 0.00000 -0.00330 -0.00330 -0.58246 D79 2.99061 0.00004 0.00000 0.00023 0.00023 2.99084 D80 2.89704 0.00005 0.00000 -0.00271 -0.00271 2.89434 D81 1.52170 0.00004 0.00000 -0.00475 -0.00474 1.51696 D82 -1.19171 -0.00003 0.00000 -0.00122 -0.00122 -1.19293 D83 -1.38518 0.00003 0.00000 -0.00264 -0.00264 -1.38782 D84 -2.76053 0.00002 0.00000 -0.00468 -0.00468 -2.76520 D85 0.80925 -0.00005 0.00000 -0.00116 -0.00115 0.80810 D86 -1.57363 0.00003 0.00000 0.00093 0.00094 -1.57269 D87 0.62394 0.00016 0.00000 0.00168 0.00168 0.62562 D88 2.63943 0.00006 0.00000 0.00161 0.00162 2.64105 D89 -0.75414 0.00003 0.00000 0.00454 0.00454 -0.74960 D90 2.13403 0.00001 0.00000 0.00409 0.00409 2.13812 D91 0.61114 0.00000 0.00000 0.00582 0.00582 0.61696 D92 -2.78388 -0.00002 0.00000 0.00537 0.00536 -2.77851 D93 -2.96906 0.00007 0.00000 0.00252 0.00252 -2.96654 D94 -0.08089 0.00005 0.00000 0.00207 0.00207 -0.07882 D95 0.00173 -0.00006 0.00000 -0.00216 -0.00217 -0.00044 D96 2.88872 0.00001 0.00000 -0.00014 -0.00014 2.88858 D97 -2.88702 -0.00007 0.00000 -0.00192 -0.00192 -2.88894 D98 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00007 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.015270 0.001800 NO RMS Displacement 0.003562 0.001200 NO Predicted change in Energy=-7.469799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181573 -0.755043 -0.899484 2 6 0 0.172833 0.639025 -0.904250 3 6 0 -0.242696 1.075669 -2.255732 4 8 0 -0.589613 -0.071264 -2.979628 5 6 0 -0.225511 -1.207904 -2.247596 6 1 0 0.788913 -1.394762 -0.273382 7 1 0 0.776774 1.291767 -0.288256 8 8 0 -0.314598 2.174167 -2.737774 9 8 0 -0.279486 -2.310625 -2.722204 10 6 0 -1.682650 1.299035 0.221219 11 6 0 -1.229544 0.715268 1.543854 12 6 0 -1.221011 -0.842808 1.544558 13 6 0 -1.671046 -1.431978 0.223174 14 6 0 -2.636373 -0.772712 -0.531155 15 6 0 -2.642163 0.630299 -0.532375 16 1 0 -1.573684 2.374262 0.100202 17 1 0 -1.929334 1.074975 2.309760 18 1 0 -0.250366 1.116547 1.825330 19 1 0 -1.913662 -1.209919 2.313271 20 1 0 -0.236011 -1.232921 1.821563 21 1 0 -1.552018 -2.506301 0.103375 22 1 0 -3.207433 -1.315553 -1.279533 23 1 0 -3.217744 1.167042 -1.281662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394104 0.000000 3 C 2.317524 1.479806 0.000000 4 O 2.321482 2.322290 1.399940 0.000000 5 C 1.479258 2.318276 2.283652 1.400140 0.000000 6 H 1.081715 2.216718 3.331209 3.312966 2.227441 7 H 2.217498 1.081788 2.226428 3.311850 3.330457 8 O 3.493675 2.440504 1.201762 2.275101 3.418569 9 O 2.440229 3.494279 3.418469 2.275342 1.201732 10 C 2.991745 2.268283 2.873785 3.649366 3.808286 11 C 3.181661 2.822354 3.942158 4.635734 4.368268 12 C 2.819271 3.183597 4.368049 4.632731 3.937606 13 C 2.269537 2.993330 3.804399 3.644034 2.871321 14 C 2.841971 3.166045 3.481431 3.267457 2.991290 15 C 3.166611 2.839466 2.987600 3.270199 3.487288 16 H 3.724627 2.659002 3.001382 4.053930 4.490171 17 H 4.254896 3.865102 4.867079 5.575513 5.374387 18 H 3.333772 2.803165 4.081274 4.961211 4.689608 19 H 3.862475 4.257287 5.375112 5.573547 4.863267 20 H 2.794073 3.331875 4.685506 4.952365 4.069249 21 H 2.660445 3.726056 4.484441 4.044816 2.995416 22 H 3.456005 3.922679 3.931994 3.360292 3.136972 23 H 3.923751 3.452137 3.131784 3.365050 3.940413 6 7 8 9 10 6 H 0.000000 7 H 2.686597 0.000000 8 O 4.475290 2.823095 0.000000 9 O 2.824361 4.474038 4.484956 0.000000 10 C 3.689146 2.511649 3.375361 4.864386 0.000000 11 C 3.439294 2.777461 4.614960 5.315815 1.515075 12 C 2.765747 3.450617 5.316210 4.609362 2.559654 13 C 2.509851 3.697590 4.859162 3.373976 2.731039 14 C 3.490843 3.996329 4.352459 3.566622 2.401622 15 C 3.992522 3.490883 3.558774 4.361952 1.391322 16 H 4.463963 2.616743 3.111180 5.620417 1.087489 17 H 4.490110 3.757619 5.412319 6.285296 2.114961 18 H 3.433856 2.356473 4.684507 5.694421 2.158220 19 H 3.745511 4.501646 6.286661 5.407226 3.274890 20 H 2.337832 3.442545 5.692274 4.670028 3.326359 21 H 2.618669 4.472356 5.613387 3.105081 3.809400 22 H 4.121820 4.863605 4.761629 3.412381 3.378356 23 H 4.861355 4.118080 3.400415 4.775216 2.152345 11 12 13 14 15 11 C 0.000000 12 C 1.558099 0.000000 13 C 2.559255 1.515159 0.000000 14 C 2.915290 2.513314 1.391224 0.000000 15 C 2.512655 2.916053 2.401439 1.403023 0.000000 16 H 2.225944 3.544020 3.809471 3.381030 2.140843 17 H 1.098046 2.182921 3.271905 3.461885 2.963713 18 H 1.095009 2.204554 3.328696 3.849072 3.393509 19 H 2.183200 1.097932 2.115816 2.967191 3.466240 20 H 2.204466 1.095055 2.157266 3.392465 3.847360 21 H 3.543652 2.225709 1.087514 2.140978 3.380954 22 H 4.000974 3.484946 2.152248 1.086672 2.159656 23 H 3.484333 4.001744 3.378123 2.159605 1.086655 16 17 18 19 20 16 H 0.000000 17 H 2.587814 0.000000 18 H 2.511789 1.747951 0.000000 19 H 4.226064 2.284950 2.901221 0.000000 20 H 4.214762 2.903801 2.349515 1.748375 0.000000 21 H 4.880612 4.223273 4.217162 2.587476 2.511083 22 H 4.264685 4.497909 4.929456 3.820110 4.295693 23 H 2.463709 3.816647 4.296660 4.502679 4.927531 21 22 23 21 H 0.000000 22 H 2.463882 0.000000 23 H 4.264554 2.482617 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.381893 0.697597 -1.055804 2 6 0 0.381677 -0.696505 -1.057824 3 6 0 1.507661 -1.141770 -0.207103 4 8 0 2.069733 -0.000448 0.377098 5 6 0 1.508690 1.141882 -0.206601 6 1 0 0.003285 1.344436 -1.835779 7 1 0 0.009829 -1.342146 -1.842134 8 8 0 1.934343 -2.242730 0.016644 9 8 0 1.937215 2.242225 0.016490 10 6 0 -1.313466 -1.365979 0.292510 11 6 0 -2.399273 -0.773428 -0.582340 12 6 0 -2.395115 0.784657 -0.577335 13 6 0 -1.308008 1.365030 0.304183 14 6 0 -0.931967 0.695409 1.464229 15 6 0 -0.934510 -0.707598 1.458144 16 1 0 -1.163686 -2.440832 0.222593 17 1 0 -3.359388 -1.135314 -0.191286 18 1 0 -2.327760 -1.166131 -1.602004 19 1 0 -3.354534 1.149629 -0.187764 20 1 0 -2.316445 1.183344 -1.594196 21 1 0 -1.153311 2.439727 0.242693 22 1 0 -0.424629 1.230865 2.262195 23 1 0 -0.429178 -1.251725 2.251481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238444 0.8479847 0.6468889 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3865468049 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000575 0.000224 -0.000386 Ang= -0.08 deg. 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. SCF Done: E(RB3LYP) = -612.683393270 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096903 0.000081781 0.000120012 2 6 -0.000037672 -0.000107671 -0.000274096 3 6 -0.000003605 0.000060212 -0.000069440 4 8 -0.000053410 0.000018634 0.000053009 5 6 -0.000005969 0.000043765 -0.000010198 6 1 0.000011073 -0.000010646 -0.000132897 7 1 -0.000177232 -0.000094379 0.000182197 8 8 0.000042645 -0.000034019 0.000016030 9 8 -0.000001972 -0.000005960 -0.000013670 10 6 -0.000046436 -0.000008876 -0.000074717 11 6 -0.000012894 0.000032308 -0.000002313 12 6 0.000092123 0.000015204 -0.000210842 13 6 -0.000080012 -0.000019841 0.000119107 14 6 0.000101732 -0.000073655 0.000037998 15 6 0.000021565 0.000086248 0.000054169 16 1 0.000026827 -0.000003960 -0.000004194 17 1 0.000013458 -0.000006479 -0.000006769 18 1 0.000069301 0.000030928 0.000019093 19 1 -0.000013574 -0.000006532 0.000022767 20 1 -0.000033803 -0.000024632 0.000193097 21 1 0.000021607 0.000016078 -0.000038215 22 1 -0.000018388 0.000007164 0.000013907 23 1 -0.000012266 0.000004328 0.000005964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274096 RMS 0.000075293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101774 RMS 0.000026260 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01505 0.00550 0.00665 0.00960 0.01122 Eigenvalues --- 0.01438 0.01852 0.02026 0.02152 0.02196 Eigenvalues --- 0.02239 0.02304 0.02579 0.03408 0.03521 Eigenvalues --- 0.03796 0.03988 0.04107 0.04306 0.04462 Eigenvalues --- 0.04622 0.04927 0.05481 0.05750 0.06193 Eigenvalues --- 0.06349 0.06636 0.07156 0.08336 0.09143 Eigenvalues --- 0.10482 0.12880 0.13682 0.14998 0.15588 Eigenvalues --- 0.15711 0.19081 0.22072 0.24221 0.25008 Eigenvalues --- 0.25350 0.25744 0.28125 0.31275 0.32270 Eigenvalues --- 0.32405 0.32440 0.33911 0.33913 0.34264 Eigenvalues --- 0.34746 0.35081 0.35087 0.35107 0.35120 Eigenvalues --- 0.35493 0.39242 0.41827 0.43688 0.44244 Eigenvalues --- 0.46926 1.03756 1.038311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R4 D24 D61 D78 1 0.43424 0.41727 0.16207 0.15330 0.14685 D26 D91 R12 D92 D34 1 0.14629 -0.14237 0.14198 -0.14093 -0.13848 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05090 -0.05543 0.00001 -0.01505 2 R2 0.00068 -0.00638 0.00000 0.00550 3 R3 -0.00629 -0.00492 -0.00004 0.00665 4 R4 -0.09573 0.41727 0.00004 0.00960 5 R5 0.00095 -0.00481 0.00005 0.01122 6 R6 -0.00625 -0.00266 0.00004 0.01438 7 R7 -0.11999 0.43424 0.00002 0.01852 8 R8 -0.00425 0.00280 0.00005 0.02026 9 R9 0.00164 0.00169 0.00000 0.02152 10 R10 -0.00419 -0.00254 -0.00001 0.02196 11 R11 0.00163 0.00114 0.00007 0.02239 12 R12 0.32075 0.14198 -0.00002 0.02304 13 R13 0.33304 0.11626 -0.00003 0.02579 14 R14 0.03173 -0.01138 -0.00006 0.03408 15 R15 0.03549 -0.04740 -0.00002 0.03521 16 R16 -0.00006 -0.00007 0.00009 0.03796 17 R17 0.00412 0.00436 -0.00002 0.03988 18 R18 -0.00112 0.00181 0.00001 0.04107 19 R19 -0.01113 -0.00026 -0.00002 0.04306 20 R20 0.03192 -0.00890 -0.00002 0.04462 21 R21 -0.00117 -0.00021 -0.00003 0.04622 22 R22 -0.01176 0.00410 0.00000 0.04927 23 R23 0.03600 -0.04565 0.00002 0.05481 24 R24 -0.00005 0.00090 0.00005 0.05750 25 R25 -0.05245 0.03702 -0.00002 0.06193 26 R26 -0.00053 -0.00064 -0.00004 0.06349 27 R27 -0.00054 -0.00042 -0.00003 0.06636 28 A1 -0.01595 0.00752 0.00001 0.07156 29 A2 -0.04032 0.02282 0.00005 0.08336 30 A3 0.00222 0.07608 -0.00011 0.09143 31 A4 -0.00770 0.02351 0.00011 0.10482 32 A5 -0.00141 -0.04634 0.00001 0.12880 33 A6 0.06395 -0.05570 0.00009 0.13682 34 A7 -0.01605 0.01207 0.00001 0.14998 35 A8 -0.04150 0.01999 0.00000 0.15588 36 A9 0.00677 0.05924 0.00002 0.15711 37 A10 -0.00789 0.02081 0.00003 0.19081 38 A11 -0.00516 -0.01669 0.00001 0.22072 39 A12 0.06601 -0.07227 0.00005 0.24221 40 A13 0.01611 -0.00802 0.00002 0.25008 41 A14 -0.00463 0.00705 0.00002 0.25350 42 A15 -0.01128 0.00104 0.00010 0.25744 43 A16 -0.01767 -0.00441 -0.00002 0.28125 44 A17 0.01605 -0.00338 -0.00011 0.31275 45 A18 -0.00455 -0.00123 0.00000 0.32270 46 A19 -0.01131 0.00454 0.00003 0.32405 47 A20 -0.09218 0.03347 0.00002 0.32440 48 A21 -0.08902 0.02740 0.00002 0.33911 49 A22 0.05561 -0.02143 -0.00003 0.33913 50 A23 0.11344 -0.03235 0.00003 0.34264 51 A24 -0.04311 -0.05648 -0.00001 0.34746 52 A25 -0.00024 0.04366 0.00001 0.35081 53 A26 0.00447 0.01017 0.00000 0.35087 54 A27 -0.05910 0.00161 0.00000 0.35107 55 A28 -0.05037 0.01491 -0.00001 0.35120 56 A29 0.01467 -0.00828 0.00001 0.35493 57 A30 0.01889 -0.00068 0.00003 0.39242 58 A31 -0.00093 -0.01000 0.00001 0.41827 59 A32 0.02907 0.00766 -0.00008 0.43688 60 A33 -0.00952 -0.00588 0.00003 0.44244 61 A34 -0.05005 0.01948 -0.00010 0.46926 62 A35 -0.00078 -0.01190 -0.00004 1.03756 63 A36 0.02891 0.01071 -0.00001 1.03831 64 A37 0.01485 -0.01902 0.000001000.00000 65 A38 0.01823 0.00651 0.000001000.00000 66 A39 -0.00933 -0.00922 0.000001000.00000 67 A40 0.05871 -0.04049 0.000001000.00000 68 A41 0.11430 -0.01147 0.000001000.00000 69 A42 -0.04772 -0.05239 0.000001000.00000 70 A43 -0.00058 0.04385 0.000001000.00000 71 A44 0.00451 -0.00605 0.000001000.00000 72 A45 -0.05843 0.01441 0.000001000.00000 73 A46 -0.04693 0.01646 0.000001000.00000 74 A47 0.01113 -0.00996 0.000001000.00000 75 A48 0.02073 -0.00599 0.000001000.00000 76 A49 -0.04743 0.02453 0.000001000.00000 77 A50 0.01143 -0.01241 0.000001000.00000 78 A51 0.02100 -0.00720 0.000001000.00000 79 A52 -0.02898 0.08856 0.000001000.00000 80 A53 -0.02277 0.05881 0.000001000.00000 81 D1 0.00036 0.00470 0.000001000.00000 82 D2 0.14297 -0.11535 0.000001000.00000 83 D3 0.00827 -0.02423 0.000001000.00000 84 D4 -0.14098 0.12879 0.000001000.00000 85 D5 0.00163 0.00875 0.000001000.00000 86 D6 -0.13307 0.09987 0.000001000.00000 87 D7 -0.01224 0.06936 0.000001000.00000 88 D8 0.13037 -0.05068 0.000001000.00000 89 D9 -0.00432 0.04043 0.000001000.00000 90 D10 -0.05850 0.00817 0.000001000.00000 91 D11 -0.08490 0.01791 0.000001000.00000 92 D12 0.08210 -0.10637 0.000001000.00000 93 D13 0.05569 -0.09664 0.000001000.00000 94 D14 -0.06050 0.08965 0.000001000.00000 95 D15 -0.08690 0.09938 0.000001000.00000 96 D16 0.13031 -0.06265 0.000001000.00000 97 D17 -0.03032 0.07155 0.000001000.00000 98 D18 0.01187 0.06330 0.000001000.00000 99 D19 0.04653 0.00757 0.000001000.00000 100 D20 0.04809 0.04752 0.000001000.00000 101 D21 0.03250 -0.01751 0.000001000.00000 102 D22 0.06716 -0.07323 0.000001000.00000 103 D23 0.06872 -0.03329 0.000001000.00000 104 D24 -0.09367 0.16207 0.000001000.00000 105 D25 -0.05901 0.10635 0.000001000.00000 106 D26 -0.05745 0.14629 0.000001000.00000 107 D27 0.05788 -0.01631 0.000001000.00000 108 D28 0.08421 -0.00728 0.000001000.00000 109 D29 -0.08397 0.09397 0.000001000.00000 110 D30 -0.05764 0.10300 0.000001000.00000 111 D31 0.05514 -0.08242 0.000001000.00000 112 D32 0.08147 -0.07338 0.000001000.00000 113 D33 -0.13135 -0.00722 0.000001000.00000 114 D34 0.03061 -0.13848 0.000001000.00000 115 D35 -0.01949 0.00956 0.000001000.00000 116 D36 -0.05548 0.06497 0.000001000.00000 117 D37 -0.05696 0.05843 0.000001000.00000 118 D38 -0.03519 0.06279 0.000001000.00000 119 D39 -0.07119 0.11819 0.000001000.00000 120 D40 -0.07267 0.11165 0.000001000.00000 121 D41 0.08774 -0.09367 0.000001000.00000 122 D42 0.05174 -0.03826 0.000001000.00000 123 D43 0.05026 -0.04481 0.000001000.00000 124 D44 -0.09538 0.02296 0.000001000.00000 125 D45 -0.11886 0.01487 0.000001000.00000 126 D46 0.09561 -0.01970 0.000001000.00000 127 D47 0.11915 -0.02840 0.000001000.00000 128 D48 -0.11547 0.06866 0.000001000.00000 129 D49 0.11202 0.02949 0.000001000.00000 130 D50 0.01170 -0.07255 0.000001000.00000 131 D51 0.03324 -0.06359 0.000001000.00000 132 D52 0.02682 -0.05172 0.000001000.00000 133 D53 0.17850 -0.13383 0.000001000.00000 134 D54 0.20004 -0.12486 0.000001000.00000 135 D55 0.19362 -0.11299 0.000001000.00000 136 D56 0.03045 0.00091 0.000001000.00000 137 D57 0.05199 0.00988 0.000001000.00000 138 D58 0.04557 0.02174 0.000001000.00000 139 D59 -0.05450 0.09900 0.000001000.00000 140 D60 0.00865 0.07830 0.000001000.00000 141 D61 -0.18792 0.15330 0.000001000.00000 142 D62 -0.12477 0.13260 0.000001000.00000 143 D63 -0.05256 0.01300 0.000001000.00000 144 D64 0.01059 -0.00770 0.000001000.00000 145 D65 -0.00031 -0.01234 0.000001000.00000 146 D66 0.01327 0.00722 0.000001000.00000 147 D67 0.00825 0.01944 0.000001000.00000 148 D68 -0.01435 -0.02004 0.000001000.00000 149 D69 -0.00078 -0.00048 0.000001000.00000 150 D70 -0.00580 0.01174 0.000001000.00000 151 D71 -0.00960 -0.02881 0.000001000.00000 152 D72 0.00398 -0.00926 0.000001000.00000 153 D73 -0.00104 0.00297 0.000001000.00000 154 D74 0.00178 -0.08833 0.000001000.00000 155 D75 -0.02812 -0.06366 0.000001000.00000 156 D76 -0.01946 -0.07506 0.000001000.00000 157 D77 -0.00774 0.09845 0.000001000.00000 158 D78 -0.17768 0.14685 0.000001000.00000 159 D79 -0.03010 0.01623 0.000001000.00000 160 D80 -0.02887 0.08275 0.000001000.00000 161 D81 -0.19881 0.13115 0.000001000.00000 162 D82 -0.05123 0.00053 0.000001000.00000 163 D83 -0.02244 0.06468 0.000001000.00000 164 D84 -0.19238 0.11308 0.000001000.00000 165 D85 -0.04480 -0.01754 0.000001000.00000 166 D86 0.02338 0.00878 0.000001000.00000 167 D87 -0.00678 0.04700 0.000001000.00000 168 D88 0.01448 0.02281 0.000001000.00000 169 D89 0.04997 -0.07809 0.000001000.00000 170 D90 -0.01337 -0.07665 0.000001000.00000 171 D91 0.18788 -0.14237 0.000001000.00000 172 D92 0.12454 -0.14093 0.000001000.00000 173 D93 0.05270 -0.01344 0.000001000.00000 174 D94 -0.01064 -0.01200 0.000001000.00000 175 D95 -0.00019 -0.01246 0.000001000.00000 176 D96 -0.06452 0.00738 0.000001000.00000 177 D97 0.06435 -0.01329 0.000001000.00000 178 D98 0.00002 0.00655 0.000001000.00000 RFO step: Lambda0=7.175134901D-09 Lambda=-2.08753615D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067347 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63447 -0.00010 0.00000 -0.00017 -0.00018 2.63430 R2 2.79539 0.00001 0.00000 0.00004 0.00004 2.79543 R3 2.04414 -0.00002 0.00000 -0.00006 -0.00006 2.04408 R4 5.65358 -0.00002 0.00000 -0.00064 -0.00064 5.65294 R5 2.79643 0.00000 0.00000 0.00000 0.00000 2.79642 R6 2.04428 -0.00003 0.00000 -0.00004 -0.00004 2.04425 R7 5.65657 -0.00003 0.00000 -0.00020 -0.00020 5.65638 R8 2.64550 -0.00004 0.00000 -0.00010 -0.00010 2.64540 R9 2.27100 -0.00004 0.00000 -0.00004 -0.00004 2.27096 R10 2.64588 0.00000 0.00000 0.00001 0.00001 2.64589 R11 2.27094 0.00001 0.00000 0.00002 0.00002 2.27096 R12 4.41786 0.00010 0.00000 0.00417 0.00417 4.42203 R13 4.45309 -0.00006 0.00000 -0.00510 -0.00510 4.44799 R14 2.86308 0.00004 0.00000 0.00003 0.00002 2.86310 R15 2.62922 -0.00007 0.00000 -0.00007 -0.00007 2.62915 R16 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R17 2.94438 0.00004 0.00000 0.00014 0.00014 2.94452 R18 2.07501 -0.00001 0.00000 -0.00004 -0.00004 2.07497 R19 2.06927 0.00003 0.00000 0.00008 0.00008 2.06935 R20 2.86324 -0.00005 0.00000 -0.00013 -0.00013 2.86311 R21 2.07479 0.00003 0.00000 0.00010 0.00010 2.07489 R22 2.06935 0.00002 0.00000 0.00000 0.00000 2.06935 R23 2.62903 -0.00006 0.00000 -0.00013 -0.00013 2.62890 R24 2.05510 -0.00001 0.00000 -0.00002 -0.00002 2.05508 R25 2.65133 0.00007 0.00000 0.00012 0.00012 2.65145 R26 2.05351 0.00000 0.00000 -0.00001 -0.00001 2.05351 R27 2.05348 0.00001 0.00000 0.00003 0.00003 2.05351 A1 1.87684 -0.00002 0.00000 -0.00013 -0.00013 1.87671 A2 2.21040 0.00002 0.00000 0.00027 0.00027 2.21067 A3 0.81042 -0.00002 0.00000 -0.00056 -0.00056 0.80986 A4 2.09549 0.00001 0.00000 -0.00003 -0.00003 2.09547 A5 1.96070 -0.00001 0.00000 -0.00028 -0.00028 1.96041 A6 2.14014 0.00001 0.00000 0.00042 0.00042 2.14056 A7 1.87543 0.00005 0.00000 0.00014 0.00014 1.87557 A8 2.21171 -0.00006 0.00000 -0.00007 -0.00007 2.21164 A9 0.81030 0.00002 0.00000 0.00042 0.00042 0.81072 A10 2.09297 0.00001 0.00000 0.00010 0.00010 2.09307 A11 1.95537 0.00006 0.00000 0.00082 0.00082 1.95618 A12 2.14945 -0.00008 0.00000 -0.00116 -0.00116 2.14829 A13 1.87559 -0.00003 0.00000 -0.00016 -0.00016 1.87542 A14 2.28213 -0.00001 0.00000 -0.00005 -0.00005 2.28208 A15 2.12544 0.00004 0.00000 0.00021 0.00021 2.12565 A16 1.90742 -0.00001 0.00000 -0.00004 -0.00004 1.90738 A17 1.87498 0.00001 0.00000 0.00001 0.00001 1.87498 A18 2.28260 0.00000 0.00000 0.00000 0.00000 2.28260 A19 2.12558 -0.00001 0.00000 0.00000 0.00000 2.12557 A20 1.80450 0.00001 0.00000 -0.00021 -0.00021 1.80429 A21 1.79520 0.00009 0.00000 0.00156 0.00156 1.79675 A22 1.44660 0.00001 0.00000 0.00007 0.00007 1.44666 A23 1.46744 0.00000 0.00000 0.00023 0.00023 1.46767 A24 2.18306 -0.00001 0.00000 -0.00027 -0.00027 2.18279 A25 2.08736 -0.00002 0.00000 -0.00012 -0.00012 2.08724 A26 2.03548 0.00000 0.00000 0.00005 0.00005 2.03553 A27 2.07608 0.00002 0.00000 0.00004 0.00004 2.07612 A28 1.96853 0.00000 0.00000 -0.00005 -0.00005 1.96848 A29 1.86722 -0.00001 0.00000 -0.00001 -0.00001 1.86721 A30 1.92904 0.00003 0.00000 0.00021 0.00021 1.92925 A31 1.90790 0.00001 0.00000 -0.00009 -0.00009 1.90781 A32 1.94061 -0.00002 0.00000 -0.00002 -0.00002 1.94059 A33 1.84475 0.00000 0.00000 -0.00004 -0.00004 1.84471 A34 1.96798 0.00002 0.00000 0.00009 0.00009 1.96807 A35 1.90840 0.00000 0.00000 -0.00023 -0.00023 1.90816 A36 1.94044 -0.00001 0.00000 0.00021 0.00021 1.94065 A37 1.86837 -0.00002 0.00000 -0.00025 -0.00025 1.86813 A38 1.92757 0.00003 0.00000 0.00041 0.00041 1.92797 A39 1.84547 -0.00001 0.00000 -0.00028 -0.00028 1.84520 A40 1.44696 0.00000 0.00000 -0.00011 -0.00011 1.44685 A41 1.46594 -0.00003 0.00000 -0.00013 -0.00013 1.46581 A42 2.18287 0.00000 0.00000 -0.00021 -0.00021 2.18266 A43 2.08827 -0.00002 0.00000 -0.00021 -0.00021 2.08806 A44 2.03498 0.00002 0.00000 0.00031 0.00031 2.03529 A45 2.07641 0.00001 0.00000 0.00006 0.00006 2.07646 A46 2.06827 0.00003 0.00000 0.00006 0.00006 2.06833 A47 2.09593 0.00000 0.00000 0.00012 0.00012 2.09605 A48 2.09067 -0.00003 0.00000 -0.00010 -0.00010 2.09057 A49 2.06841 -0.00001 0.00000 0.00002 0.00002 2.06843 A50 2.09596 0.00000 0.00000 -0.00001 -0.00001 2.09596 A51 2.09061 0.00000 0.00000 -0.00003 -0.00003 2.09058 A52 1.75836 -0.00006 0.00000 -0.00011 -0.00011 1.75825 A53 1.76433 -0.00005 0.00000 -0.00128 -0.00128 1.76305 D1 0.00188 -0.00003 0.00000 -0.00090 -0.00090 0.00098 D2 -2.65937 -0.00005 0.00000 -0.00131 -0.00131 -2.66067 D3 1.81883 0.00001 0.00000 0.00014 0.00014 1.81897 D4 2.66971 -0.00002 0.00000 -0.00067 -0.00067 2.66903 D5 0.00846 -0.00004 0.00000 -0.00108 -0.00108 0.00738 D6 -1.79652 0.00002 0.00000 0.00036 0.00036 -1.79616 D7 -1.82119 -0.00004 0.00000 -0.00058 -0.00058 -1.82176 D8 1.80075 -0.00006 0.00000 -0.00099 -0.00099 1.79977 D9 -0.00423 0.00000 0.00000 0.00045 0.00045 -0.00377 D10 -0.09744 0.00001 0.00000 0.00013 0.00013 -0.09731 D11 3.05272 0.00001 0.00000 0.00022 0.00022 3.05294 D12 -2.80233 0.00000 0.00000 -0.00018 -0.00018 -2.80251 D13 0.34783 0.00000 0.00000 -0.00008 -0.00008 0.34774 D14 0.76370 -0.00002 0.00000 -0.00054 -0.00054 0.76316 D15 -2.36933 -0.00002 0.00000 -0.00044 -0.00044 -2.36978 D16 1.30220 -0.00002 0.00000 -0.00044 -0.00044 1.30176 D17 -2.36606 -0.00001 0.00000 -0.00020 -0.00020 -2.36626 D18 -2.00853 -0.00002 0.00000 0.00050 0.00050 -2.00804 D19 2.16478 0.00000 0.00000 0.00068 0.00068 2.16545 D20 0.04498 -0.00002 0.00000 0.00054 0.00054 0.04552 D21 2.64513 0.00001 0.00000 0.00062 0.00062 2.64576 D22 0.53526 0.00003 0.00000 0.00080 0.00080 0.53606 D23 -1.58453 0.00002 0.00000 0.00067 0.00067 -1.58387 D24 -0.05953 0.00000 0.00000 0.00039 0.00039 -0.05915 D25 -2.16941 0.00002 0.00000 0.00057 0.00057 -2.16884 D26 1.99398 0.00000 0.00000 0.00043 0.00043 1.99441 D27 0.09435 0.00004 0.00000 0.00136 0.00136 0.09571 D28 -3.05615 0.00004 0.00000 0.00175 0.00175 -3.05440 D29 2.79440 0.00003 0.00000 0.00168 0.00168 2.79608 D30 -0.35610 0.00003 0.00000 0.00207 0.00207 -0.35403 D31 -0.76592 0.00000 0.00000 0.00082 0.00082 -0.76510 D32 2.36676 -0.00001 0.00000 0.00121 0.00121 2.36797 D33 -1.30172 0.00000 0.00000 0.00067 0.00067 -1.30105 D34 2.37341 -0.00002 0.00000 0.00022 0.00022 2.37363 D35 1.99949 0.00001 0.00000 0.00055 0.00055 2.00005 D36 -2.17264 -0.00001 0.00000 0.00039 0.00039 -2.17225 D37 -0.05362 -0.00002 0.00000 0.00029 0.00029 -0.05333 D38 -2.65128 0.00002 0.00000 0.00015 0.00015 -2.65114 D39 -0.54023 0.00001 0.00000 -0.00002 -0.00002 -0.54025 D40 1.57878 0.00000 0.00000 -0.00011 -0.00011 1.57867 D41 0.05582 0.00002 0.00000 -0.00037 -0.00037 0.05545 D42 2.16687 0.00000 0.00000 -0.00054 -0.00054 2.16634 D43 -1.99730 -0.00001 0.00000 -0.00063 -0.00063 -1.99793 D44 -0.15792 -0.00003 0.00000 -0.00129 -0.00129 -0.15921 D45 2.99161 -0.00002 0.00000 -0.00163 -0.00163 2.98998 D46 0.15902 0.00001 0.00000 0.00075 0.00075 0.15977 D47 -2.99020 0.00001 0.00000 0.00067 0.00067 -2.98953 D48 0.31839 0.00001 0.00000 -0.00040 -0.00040 0.31800 D49 -0.32329 0.00001 0.00000 -0.00075 -0.00075 -0.32404 D50 -0.79318 0.00000 0.00000 -0.00061 -0.00061 -0.79380 D51 -2.89156 0.00000 0.00000 -0.00046 -0.00046 -2.89202 D52 1.39134 -0.00001 0.00000 -0.00051 -0.00051 1.39083 D53 0.58596 0.00001 0.00000 -0.00028 -0.00028 0.58568 D54 -1.51242 0.00001 0.00000 -0.00013 -0.00013 -1.51254 D55 2.77048 0.00001 0.00000 -0.00018 -0.00018 2.77030 D56 -2.98923 0.00001 0.00000 -0.00035 -0.00035 -2.98958 D57 1.19559 0.00001 0.00000 -0.00020 -0.00020 1.19538 D58 -0.80470 0.00001 0.00000 -0.00025 -0.00025 -0.80495 D59 0.74991 0.00001 0.00000 -0.00013 -0.00013 0.74978 D60 -2.13831 0.00001 0.00000 -0.00004 -0.00004 -2.13834 D61 -0.61733 0.00000 0.00000 -0.00037 -0.00037 -0.61771 D62 2.77763 -0.00001 0.00000 -0.00028 -0.00028 2.77736 D63 2.96789 0.00000 0.00000 -0.00030 -0.00030 2.96759 D64 0.07967 0.00000 0.00000 -0.00021 -0.00021 0.07946 D65 -0.00244 -0.00001 0.00000 0.00069 0.00069 -0.00175 D66 -2.07872 0.00001 0.00000 0.00110 0.00110 -2.07762 D67 2.17328 0.00003 0.00000 0.00146 0.00146 2.17474 D68 2.07241 -0.00002 0.00000 0.00058 0.00058 2.07299 D69 -0.00387 0.00000 0.00000 0.00099 0.00099 -0.00288 D70 -2.03505 0.00002 0.00000 0.00135 0.00135 -2.03371 D71 -2.18067 -0.00003 0.00000 0.00046 0.00046 -2.18020 D72 2.02624 -0.00001 0.00000 0.00087 0.00088 2.02712 D73 -0.00495 0.00001 0.00000 0.00123 0.00123 -0.00371 D74 -0.62404 -0.00001 0.00000 0.00065 0.00065 -0.62339 D75 1.57623 0.00000 0.00000 0.00072 0.00072 1.57695 D76 -2.63844 -0.00001 0.00000 0.00058 0.00058 -2.63786 D77 0.79492 0.00000 0.00000 -0.00077 -0.00077 0.79415 D78 -0.58246 0.00002 0.00000 -0.00059 -0.00059 -0.58305 D79 2.99084 0.00000 0.00000 -0.00100 -0.00100 2.98984 D80 2.89434 -0.00001 0.00000 -0.00117 -0.00117 2.89317 D81 1.51696 0.00001 0.00000 -0.00099 -0.00099 1.51596 D82 -1.19293 -0.00001 0.00000 -0.00140 -0.00140 -1.19433 D83 -1.38782 -0.00003 0.00000 -0.00142 -0.00142 -1.38925 D84 -2.76520 -0.00001 0.00000 -0.00125 -0.00125 -2.76645 D85 0.80810 -0.00002 0.00000 -0.00166 -0.00166 0.80644 D86 -1.57269 -0.00001 0.00000 0.00031 0.00031 -1.57238 D87 0.62562 0.00003 0.00000 0.00089 0.00089 0.62651 D88 2.64105 0.00001 0.00000 0.00065 0.00065 2.64170 D89 -0.74960 0.00000 0.00000 0.00014 0.00014 -0.74946 D90 2.13812 0.00000 0.00000 0.00049 0.00049 2.13860 D91 0.61696 -0.00001 0.00000 -0.00002 -0.00002 0.61694 D92 -2.77851 0.00000 0.00000 0.00032 0.00032 -2.77819 D93 -2.96654 0.00002 0.00000 0.00046 0.00046 -2.96607 D94 -0.07882 0.00002 0.00000 0.00081 0.00081 -0.07801 D95 -0.00044 0.00001 0.00000 0.00049 0.00049 0.00005 D96 2.88858 0.00001 0.00000 0.00040 0.00040 2.88898 D97 -2.88894 0.00000 0.00000 0.00012 0.00012 -2.88882 D98 0.00007 0.00000 0.00000 0.00002 0.00002 0.00010 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003145 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-1.040108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181621 -0.755057 -0.899804 2 6 0 0.172272 0.638916 -0.904043 3 6 0 -0.242467 1.076097 -2.255592 4 8 0 -0.590066 -0.070528 -2.979543 5 6 0 -0.225536 -1.207407 -2.248087 6 1 0 0.789075 -1.394967 -0.274064 7 1 0 0.775256 1.291612 -0.287098 8 8 0 -0.312933 2.174696 -2.737560 9 8 0 -0.279349 -2.309937 -2.723177 10 6 0 -1.682457 1.298776 0.220688 11 6 0 -1.229056 0.715429 1.543423 12 6 0 -1.221165 -0.842725 1.544759 13 6 0 -1.671017 -1.432345 0.223593 14 6 0 -2.636354 -0.773268 -0.530765 15 6 0 -2.642271 0.629806 -0.532247 16 1 0 -1.573447 2.373944 0.099218 17 1 0 -1.928486 1.075638 2.309392 18 1 0 -0.249617 1.116417 1.824581 19 1 0 -1.914599 -1.209016 2.313232 20 1 0 -0.236701 -1.233345 1.822944 21 1 0 -1.551605 -2.506598 0.103678 22 1 0 -3.207704 -1.316207 -1.278847 23 1 0 -3.218244 1.166333 -1.281408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394011 0.000000 3 C 2.317572 1.479804 0.000000 4 O 2.321508 2.322105 1.399885 0.000000 5 C 1.479278 2.318105 2.283579 1.400144 0.000000 6 H 1.081682 2.216754 3.331169 3.312973 2.227416 7 H 2.217356 1.081769 2.226472 3.311917 3.330490 8 O 3.493621 2.440457 1.201740 2.275168 3.418456 9 O 2.440252 3.494130 3.418365 2.275351 1.201740 10 C 2.991408 2.267257 2.873173 3.648259 3.807679 11 C 3.181461 2.821287 3.941567 4.635003 4.368054 12 C 2.819819 3.183325 4.368340 4.632914 3.938267 13 C 2.270023 2.993225 3.805179 3.644596 2.872144 14 C 2.842095 3.165751 3.482222 3.267668 2.991607 15 C 3.166593 2.839008 2.988001 3.269751 3.487128 16 H 3.724106 2.657892 3.000175 4.052315 4.489185 17 H 4.254755 3.863946 4.866389 5.574756 5.374286 18 H 3.333265 2.802032 4.080379 4.960278 4.689068 19 H 3.863136 4.256847 5.375121 5.573511 4.864007 20 H 2.795909 3.333028 4.687004 4.953876 4.071128 21 H 2.660628 3.725790 4.485053 4.045399 2.996190 22 H 3.456311 3.922655 3.933164 3.360970 3.137609 23 H 3.923831 3.451981 3.132479 3.364641 3.940230 6 7 8 9 10 6 H 0.000000 7 H 2.686646 0.000000 8 O 4.475011 2.822899 0.000000 9 O 2.824333 4.474129 4.484782 0.000000 10 C 3.689106 2.509632 3.375509 4.863935 0.000000 11 C 3.439459 2.774898 4.614710 5.315887 1.515088 12 C 2.766614 3.449173 5.316763 4.610315 2.559684 13 C 2.510202 3.696620 4.860407 3.374961 2.731146 14 C 3.490841 3.995271 4.354161 3.567000 2.401660 15 C 3.992555 3.489638 3.560323 4.361842 1.391285 16 H 4.463804 2.614783 3.110611 5.619551 1.087486 17 H 4.490353 3.754814 5.411992 6.285581 2.114948 18 H 3.433691 2.353773 4.683705 5.694110 2.158416 19 H 3.746803 4.500020 6.286918 5.408464 3.274394 20 H 2.340038 3.442636 5.693746 4.672053 3.327021 21 H 2.618625 4.471397 5.614397 3.106191 3.809421 22 H 4.121897 4.862948 4.763816 3.413041 3.378331 23 H 4.861441 4.117328 3.402646 4.774962 2.152319 11 12 13 14 15 11 C 0.000000 12 C 1.558175 0.000000 13 C 2.559338 1.515090 0.000000 14 C 2.915298 2.513043 1.391155 0.000000 15 C 2.512551 2.915792 2.401477 1.403088 0.000000 16 H 2.225984 3.544101 3.809570 3.381064 2.140829 17 H 1.098027 2.182907 3.272129 3.462084 2.963640 18 H 1.095053 2.204641 3.328622 3.849036 3.393555 19 H 2.183132 1.097985 2.115609 2.966333 3.465188 20 H 2.204681 1.095053 2.157496 3.392632 3.847729 21 H 3.543778 2.225843 1.087502 2.140942 3.380974 22 H 4.000975 3.484720 2.152259 1.086669 2.159652 23 H 3.484229 4.001482 3.378175 2.159656 1.086669 16 17 18 19 20 16 H 0.000000 17 H 2.587763 0.000000 18 H 2.512127 1.747944 0.000000 19 H 4.225618 2.284700 2.901480 0.000000 20 H 4.215526 2.903476 2.349798 1.748232 0.000000 21 H 4.880593 4.223699 4.216979 2.587975 2.511179 22 H 4.264631 4.498086 4.929422 3.819247 4.295909 23 H 2.463698 3.816484 4.296791 4.501469 4.927987 21 22 23 21 H 0.000000 22 H 2.463954 0.000000 23 H 4.264572 2.482564 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.381892 0.697387 -1.055959 2 6 0 0.381585 -0.696624 -1.056923 3 6 0 1.508028 -1.141520 -0.206621 4 8 0 2.069368 0.000013 0.377740 5 6 0 1.508558 1.142058 -0.206751 6 1 0 0.003443 1.343878 -1.836254 7 1 0 0.008863 -1.342759 -1.840385 8 8 0 1.935598 -2.242276 0.016311 9 8 0 1.937089 2.242505 0.015863 10 6 0 -1.312425 -1.366046 0.293135 11 6 0 -2.398410 -0.774808 -0.582401 12 6 0 -2.395752 0.783358 -0.577751 13 6 0 -1.309115 1.365079 0.303338 14 6 0 -0.932852 0.696366 1.463753 15 6 0 -0.934576 -0.706710 1.458545 16 1 0 -1.161725 -2.440809 0.223858 17 1 0 -3.358336 -1.137428 -0.191617 18 1 0 -2.326252 -1.167671 -1.602006 19 1 0 -3.355409 1.147267 -0.187622 20 1 0 -2.318464 1.182102 -1.594693 21 1 0 -1.154645 2.439749 0.241028 22 1 0 -0.426192 1.232521 2.261678 23 1 0 -0.429323 -1.250024 2.252510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239099 0.8479105 0.6468440 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3866658642 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000190 0.000035 -0.000167 Ang= 0.03 deg. 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. SCF Done: E(RB3LYP) = -612.683394980 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046052 0.000033154 0.000082151 2 6 -0.000000027 0.000008734 -0.000227367 3 6 0.000031961 0.000016880 -0.000017131 4 8 -0.000030966 0.000020848 -0.000007834 5 6 -0.000027914 0.000003834 0.000023271 6 1 0.000016775 -0.000012511 -0.000102648 7 1 -0.000112543 -0.000095310 0.000133473 8 8 -0.000003998 -0.000011770 0.000002565 9 8 -0.000002911 0.000011226 -0.000010477 10 6 -0.000004709 -0.000014184 -0.000039111 11 6 -0.000004871 0.000011654 0.000023955 12 6 0.000048914 0.000010093 -0.000130618 13 6 -0.000038893 -0.000015605 0.000077658 14 6 0.000046795 -0.000005574 0.000016754 15 6 -0.000025195 0.000020208 0.000014630 16 1 0.000016167 0.000001190 0.000007457 17 1 0.000011678 -0.000006769 0.000002662 18 1 0.000045150 0.000027089 -0.000000664 19 1 0.000000545 0.000000272 0.000005606 20 1 -0.000010125 -0.000009005 0.000146023 21 1 0.000009468 0.000007660 -0.000013122 22 1 -0.000006461 0.000001817 0.000006226 23 1 -0.000004890 -0.000003933 0.000006542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227367 RMS 0.000050500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076490 RMS 0.000016111 Search for a saddle point. Step number 18 out of a maximum of 138 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 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01550 0.00464 0.00561 0.00891 0.01116 Eigenvalues --- 0.01376 0.01818 0.01932 0.02131 0.02152 Eigenvalues --- 0.02195 0.02307 0.02558 0.03306 0.03531 Eigenvalues --- 0.03699 0.03990 0.04141 0.04336 0.04494 Eigenvalues --- 0.04632 0.04928 0.05473 0.05719 0.06188 Eigenvalues --- 0.06353 0.06626 0.07156 0.08299 0.09003 Eigenvalues --- 0.10360 0.12880 0.13637 0.14999 0.15588 Eigenvalues --- 0.15709 0.19076 0.22072 0.24208 0.25007 Eigenvalues --- 0.25353 0.25696 0.28123 0.31222 0.32272 Eigenvalues --- 0.32399 0.32437 0.33911 0.33912 0.34263 Eigenvalues --- 0.34744 0.35081 0.35087 0.35107 0.35120 Eigenvalues --- 0.35491 0.39240 0.41827 0.43676 0.44239 Eigenvalues --- 0.46899 1.03755 1.038301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R4 R12 D24 D61 1 0.43172 0.41544 0.16547 0.16395 0.15247 D26 D91 D78 D92 D53 1 0.14870 -0.14274 0.14259 -0.14042 -0.13779 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05085 -0.05767 0.00002 -0.01550 2 R2 0.00070 -0.00635 0.00009 0.00464 3 R3 -0.00628 -0.00515 -0.00001 0.00561 4 R4 -0.09595 0.41544 0.00002 0.00891 5 R5 0.00093 -0.00470 0.00003 0.01116 6 R6 -0.00635 -0.00283 0.00004 0.01376 7 R7 -0.12007 0.43172 -0.00003 0.01818 8 R8 -0.00426 0.00231 0.00003 0.01932 9 R9 0.00163 0.00138 0.00003 0.02131 10 R10 -0.00416 -0.00271 0.00000 0.02152 11 R11 0.00163 0.00118 0.00000 0.02195 12 R12 0.32167 0.16547 0.00000 0.02307 13 R13 0.33185 0.08758 -0.00001 0.02558 14 R14 0.03181 -0.01193 -0.00004 0.03306 15 R15 0.03551 -0.04889 0.00000 0.03531 16 R16 -0.00006 -0.00020 0.00005 0.03699 17 R17 0.00413 0.00536 -0.00001 0.03990 18 R18 -0.00113 0.00167 -0.00001 0.04141 19 R19 -0.01108 0.00032 -0.00002 0.04336 20 R20 0.03185 -0.00967 0.00000 0.04494 21 R21 -0.00115 0.00045 -0.00001 0.04632 22 R22 -0.01173 0.00360 0.00001 0.04928 23 R23 0.03596 -0.04758 0.00003 0.05473 24 R24 -0.00006 0.00075 -0.00002 0.05719 25 R25 -0.05239 0.03880 -0.00001 0.06188 26 R26 -0.00054 -0.00068 -0.00002 0.06353 27 R27 -0.00054 -0.00024 -0.00001 0.06626 28 A1 -0.01597 0.00798 0.00000 0.07156 29 A2 -0.04023 0.02381 -0.00004 0.08299 30 A3 0.00209 0.07241 -0.00007 0.09003 31 A4 -0.00769 0.02381 0.00007 0.10360 32 A5 -0.00146 -0.04864 0.00003 0.12880 33 A6 0.06399 -0.05381 0.00004 0.13637 34 A7 -0.01608 0.01189 0.00001 0.14999 35 A8 -0.04143 0.02135 0.00001 0.15588 36 A9 0.00686 0.06221 0.00001 0.15709 37 A10 -0.00784 0.02025 0.00002 0.19076 38 A11 -0.00498 -0.01348 0.00001 0.22072 39 A12 0.06577 -0.07674 0.00002 0.24208 40 A13 0.01611 -0.00859 0.00001 0.25007 41 A14 -0.00464 0.00642 -0.00001 0.25353 42 A15 -0.01127 0.00225 0.00006 0.25696 43 A16 -0.01780 -0.00501 0.00000 0.28123 44 A17 0.01606 -0.00401 -0.00006 0.31222 45 A18 -0.00456 -0.00100 0.00000 0.32272 46 A19 -0.01131 0.00495 0.00002 0.32399 47 A20 -0.09219 0.03236 0.00002 0.32437 48 A21 -0.08864 0.03501 0.00000 0.33911 49 A22 0.05565 -0.02225 -0.00001 0.33912 50 A23 0.11348 -0.03121 0.00000 0.34263 51 A24 -0.04318 -0.05911 -0.00001 0.34744 52 A25 -0.00027 0.04316 0.00000 0.35081 53 A26 0.00449 0.01154 0.00000 0.35087 54 A27 -0.05910 0.00164 0.00000 0.35107 55 A28 -0.05040 0.01484 -0.00001 0.35120 56 A29 0.01468 -0.00897 0.00000 0.35491 57 A30 0.01898 0.00148 0.00001 0.39240 58 A31 -0.00096 -0.01121 -0.00001 0.41827 59 A32 0.02905 0.00814 -0.00001 0.43676 60 A33 -0.00954 -0.00671 0.00002 0.44239 61 A34 -0.05002 0.02022 -0.00001 0.46899 62 A35 -0.00084 -0.01373 -0.00001 1.03755 63 A36 0.02895 0.01222 -0.00001 1.03830 64 A37 0.01478 -0.02062 0.000001000.00000 65 A38 0.01834 0.00852 0.000001000.00000 66 A39 -0.00938 -0.01039 0.000001000.00000 67 A40 0.05871 -0.04131 0.000001000.00000 68 A41 0.11423 -0.01208 0.000001000.00000 69 A42 -0.04775 -0.05562 0.000001000.00000 70 A43 -0.00060 0.04244 0.000001000.00000 71 A44 0.00458 -0.00382 0.000001000.00000 72 A45 -0.05837 0.01530 0.000001000.00000 73 A46 -0.04695 0.01664 0.000001000.00000 74 A47 0.01118 -0.00920 0.000001000.00000 75 A48 0.02075 -0.00671 0.000001000.00000 76 A49 -0.04743 0.02528 0.000001000.00000 77 A50 0.01143 -0.01280 0.000001000.00000 78 A51 0.02099 -0.00779 0.000001000.00000 79 A52 -0.02899 0.08725 0.000001000.00000 80 A53 -0.02308 0.05160 0.000001000.00000 81 D1 0.00015 -0.00226 0.000001000.00000 82 D2 0.14267 -0.12350 0.000001000.00000 83 D3 0.00833 -0.02635 0.000001000.00000 84 D4 -0.14114 0.12583 0.000001000.00000 85 D5 0.00138 0.00459 0.000001000.00000 86 D6 -0.13296 0.10174 0.000001000.00000 87 D7 -0.01239 0.06635 0.000001000.00000 88 D8 0.13012 -0.05489 0.000001000.00000 89 D9 -0.00421 0.04226 0.000001000.00000 90 D10 -0.05846 0.00885 0.000001000.00000 91 D11 -0.08486 0.01789 0.000001000.00000 92 D12 0.08202 -0.10956 0.000001000.00000 93 D13 0.05563 -0.10052 0.000001000.00000 94 D14 -0.06061 0.08633 0.000001000.00000 95 D15 -0.08700 0.09537 0.000001000.00000 96 D16 0.13020 -0.06431 0.000001000.00000 97 D17 -0.03038 0.07441 0.000001000.00000 98 D18 0.01199 0.06629 0.000001000.00000 99 D19 0.04665 0.01118 0.000001000.00000 100 D20 0.04822 0.05104 0.000001000.00000 101 D21 0.03265 -0.01605 0.000001000.00000 102 D22 0.06731 -0.07116 0.000001000.00000 103 D23 0.06889 -0.03130 0.000001000.00000 104 D24 -0.09360 0.16395 0.000001000.00000 105 D25 -0.05894 0.10884 0.000001000.00000 106 D26 -0.05736 0.14870 0.000001000.00000 107 D27 0.05821 -0.00541 0.000001000.00000 108 D28 0.08461 0.00420 0.000001000.00000 109 D29 -0.08356 0.10660 0.000001000.00000 110 D30 -0.05716 0.11621 0.000001000.00000 111 D31 0.05538 -0.07493 0.000001000.00000 112 D32 0.08178 -0.06532 0.000001000.00000 113 D33 -0.13131 -0.00328 0.000001000.00000 114 D34 0.03057 -0.13605 0.000001000.00000 115 D35 -0.01932 0.01207 0.000001000.00000 116 D36 -0.05535 0.06633 0.000001000.00000 117 D37 -0.05685 0.05947 0.000001000.00000 118 D38 -0.03519 0.06316 0.000001000.00000 119 D39 -0.07123 0.11741 0.000001000.00000 120 D40 -0.07272 0.11056 0.000001000.00000 121 D41 0.08753 -0.09729 0.000001000.00000 122 D42 0.05150 -0.04304 0.000001000.00000 123 D43 0.05000 -0.04989 0.000001000.00000 124 D44 -0.09568 0.01242 0.000001000.00000 125 D45 -0.11923 0.00382 0.000001000.00000 126 D46 0.09577 -0.01342 0.000001000.00000 127 D47 0.11931 -0.02150 0.000001000.00000 128 D48 -0.11552 0.06380 0.000001000.00000 129 D49 0.11188 0.02274 0.000001000.00000 130 D50 0.01155 -0.07751 0.000001000.00000 131 D51 0.03313 -0.06655 0.000001000.00000 132 D52 0.02668 -0.05441 0.000001000.00000 133 D53 0.17839 -0.13779 0.000001000.00000 134 D54 0.19997 -0.12683 0.000001000.00000 135 D55 0.19352 -0.11469 0.000001000.00000 136 D56 0.03034 -0.00090 0.000001000.00000 137 D57 0.05193 0.01006 0.000001000.00000 138 D58 0.04548 0.02220 0.000001000.00000 139 D59 -0.05452 0.09803 0.000001000.00000 140 D60 0.00864 0.07846 0.000001000.00000 141 D61 -0.18798 0.15247 0.000001000.00000 142 D62 -0.12482 0.13289 0.000001000.00000 143 D63 -0.05263 0.00964 0.000001000.00000 144 D64 0.01053 -0.00993 0.000001000.00000 145 D65 -0.00018 -0.00651 0.000001000.00000 146 D66 0.01349 0.01584 0.000001000.00000 147 D67 0.00855 0.02973 0.000001000.00000 148 D68 -0.01423 -0.01593 0.000001000.00000 149 D69 -0.00057 0.00642 0.000001000.00000 150 D70 -0.00550 0.02031 0.000001000.00000 151 D71 -0.00954 -0.02617 0.000001000.00000 152 D72 0.00412 -0.00382 0.000001000.00000 153 D73 -0.00081 0.01006 0.000001000.00000 154 D74 0.00197 -0.08479 0.000001000.00000 155 D75 -0.02792 -0.05822 0.000001000.00000 156 D76 -0.01933 -0.07131 0.000001000.00000 157 D77 -0.00795 0.09332 0.000001000.00000 158 D78 -0.17779 0.14259 0.000001000.00000 159 D79 -0.03033 0.00744 0.000001000.00000 160 D80 -0.02917 0.07472 0.000001000.00000 161 D81 -0.19901 0.12399 0.000001000.00000 162 D82 -0.05154 -0.01116 0.000001000.00000 163 D83 -0.02279 0.05540 0.000001000.00000 164 D84 -0.19263 0.10467 0.000001000.00000 165 D85 -0.04516 -0.03048 0.000001000.00000 166 D86 0.02338 0.01208 0.000001000.00000 167 D87 -0.00662 0.05394 0.000001000.00000 168 D88 0.01458 0.02821 0.000001000.00000 169 D89 0.04999 -0.07745 0.000001000.00000 170 D90 -0.01326 -0.07514 0.000001000.00000 171 D91 0.18783 -0.14274 0.000001000.00000 172 D92 0.12458 -0.14042 0.000001000.00000 173 D93 0.05277 -0.00887 0.000001000.00000 174 D94 -0.01047 -0.00656 0.000001000.00000 175 D95 -0.00007 -0.00969 0.000001000.00000 176 D96 -0.06442 0.00906 0.000001000.00000 177 D97 0.06435 -0.01161 0.000001000.00000 178 D98 0.00001 0.00713 0.000001000.00000 RFO step: Lambda0=3.222412439D-08 Lambda=-2.63634533D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133781 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63430 -0.00004 0.00000 -0.00014 -0.00014 2.63416 R2 2.79543 0.00000 0.00000 0.00005 0.00005 2.79548 R3 2.04408 -0.00001 0.00000 -0.00005 -0.00005 2.04403 R4 5.65294 -0.00001 0.00000 -0.00211 -0.00211 5.65083 R5 2.79642 -0.00001 0.00000 -0.00007 -0.00007 2.79635 R6 2.04425 -0.00003 0.00000 -0.00010 -0.00010 2.04415 R7 5.65638 0.00000 0.00000 -0.00067 -0.00067 5.65571 R8 2.64540 -0.00002 0.00000 -0.00015 -0.00015 2.64525 R9 2.27096 -0.00001 0.00000 -0.00004 -0.00004 2.27092 R10 2.64589 0.00002 0.00000 0.00010 0.00010 2.64599 R11 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27095 R12 4.42203 0.00008 0.00000 0.01019 0.01019 4.43222 R13 4.44799 -0.00004 0.00000 -0.01000 -0.01000 4.43799 R14 2.86310 0.00003 0.00000 0.00013 0.00013 2.86323 R15 2.62915 -0.00001 0.00000 0.00013 0.00013 2.62928 R16 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R17 2.94452 0.00001 0.00000 0.00003 0.00003 2.94456 R18 2.07497 0.00000 0.00000 -0.00004 -0.00004 2.07493 R19 2.06935 0.00002 0.00000 0.00015 0.00015 2.06950 R20 2.86311 -0.00002 0.00000 -0.00012 -0.00012 2.86299 R21 2.07489 0.00001 0.00000 0.00008 0.00008 2.07497 R22 2.06935 0.00003 0.00000 0.00008 0.00008 2.06943 R23 2.62890 -0.00002 0.00000 -0.00010 -0.00010 2.62881 R24 2.05508 0.00000 0.00000 -0.00004 -0.00004 2.05504 R25 2.65145 0.00001 0.00000 0.00001 0.00001 2.65146 R26 2.05351 0.00000 0.00000 0.00001 0.00001 2.05351 R27 2.05351 0.00000 0.00000 0.00001 0.00001 2.05351 A1 1.87671 -0.00002 0.00000 -0.00024 -0.00024 1.87647 A2 2.21067 0.00001 0.00000 0.00025 0.00025 2.21093 A3 0.80986 -0.00001 0.00000 -0.00086 -0.00086 0.80900 A4 2.09547 0.00001 0.00000 -0.00007 -0.00007 2.09539 A5 1.96041 -0.00001 0.00000 -0.00059 -0.00059 1.95982 A6 2.14056 0.00000 0.00000 0.00103 0.00103 2.14159 A7 1.87557 0.00003 0.00000 0.00024 0.00024 1.87581 A8 2.21164 -0.00004 0.00000 -0.00077 -0.00077 2.21087 A9 0.81072 0.00001 0.00000 0.00045 0.00045 0.81116 A10 2.09307 0.00002 0.00000 0.00073 0.00073 2.09380 A11 1.95618 0.00004 0.00000 0.00171 0.00171 1.95790 A12 2.14829 -0.00006 0.00000 -0.00252 -0.00252 2.14577 A13 1.87542 -0.00001 0.00000 -0.00013 -0.00013 1.87529 A14 2.28208 0.00000 0.00000 -0.00001 -0.00001 2.28207 A15 2.12565 0.00001 0.00000 0.00013 0.00014 2.12578 A16 1.90738 -0.00001 0.00000 -0.00008 -0.00008 1.90730 A17 1.87498 0.00001 0.00000 0.00015 0.00015 1.87513 A18 2.28260 0.00001 0.00000 0.00003 0.00003 2.28263 A19 2.12557 -0.00001 0.00000 -0.00017 -0.00017 2.12540 A20 1.80429 0.00001 0.00000 -0.00072 -0.00072 1.80357 A21 1.79675 0.00007 0.00000 0.00294 0.00294 1.79969 A22 1.44666 0.00001 0.00000 0.00035 0.00035 1.44701 A23 1.46767 0.00000 0.00000 0.00034 0.00034 1.46801 A24 2.18279 -0.00001 0.00000 -0.00001 -0.00001 2.18278 A25 2.08724 0.00000 0.00000 -0.00012 -0.00012 2.08712 A26 2.03553 -0.00001 0.00000 -0.00027 -0.00027 2.03525 A27 2.07612 0.00001 0.00000 0.00008 0.00008 2.07619 A28 1.96848 -0.00001 0.00000 -0.00019 -0.00019 1.96829 A29 1.86721 0.00000 0.00000 0.00015 0.00015 1.86735 A30 1.92925 0.00002 0.00000 0.00014 0.00014 1.92940 A31 1.90781 0.00000 0.00000 -0.00004 -0.00004 1.90777 A32 1.94059 -0.00001 0.00000 -0.00004 -0.00004 1.94055 A33 1.84471 0.00000 0.00000 0.00001 0.00001 1.84472 A34 1.96807 0.00001 0.00000 0.00015 0.00015 1.96822 A35 1.90816 0.00000 0.00000 -0.00040 -0.00040 1.90776 A36 1.94065 0.00000 0.00000 0.00020 0.00020 1.94085 A37 1.86813 -0.00001 0.00000 -0.00060 -0.00060 1.86753 A38 1.92797 0.00002 0.00000 0.00098 0.00098 1.92896 A39 1.84520 -0.00001 0.00000 -0.00042 -0.00042 1.84478 A40 1.44685 0.00001 0.00000 0.00014 0.00014 1.44699 A41 1.46581 -0.00001 0.00000 -0.00035 -0.00035 1.46546 A42 2.18266 0.00000 0.00000 -0.00006 -0.00006 2.18260 A43 2.08806 0.00000 0.00000 -0.00044 -0.00044 2.08763 A44 2.03529 0.00001 0.00000 0.00043 0.00043 2.03572 A45 2.07646 0.00000 0.00000 0.00005 0.00005 2.07652 A46 2.06833 0.00002 0.00000 0.00009 0.00009 2.06841 A47 2.09605 -0.00001 0.00000 0.00013 0.00013 2.09618 A48 2.09057 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A49 2.06843 -0.00001 0.00000 -0.00014 -0.00014 2.06829 A50 2.09596 0.00001 0.00000 0.00010 0.00010 2.09606 A51 2.09058 0.00000 0.00000 -0.00005 -0.00005 2.09053 A52 1.75825 -0.00003 0.00000 0.00026 0.00026 1.75851 A53 1.76305 -0.00004 0.00000 -0.00313 -0.00313 1.75993 D1 0.00098 -0.00002 0.00000 -0.00187 -0.00187 -0.00089 D2 -2.66067 -0.00004 0.00000 -0.00254 -0.00254 -2.66321 D3 1.81897 0.00001 0.00000 0.00033 0.00033 1.81930 D4 2.66903 -0.00002 0.00000 -0.00205 -0.00205 2.66699 D5 0.00738 -0.00004 0.00000 -0.00272 -0.00272 0.00466 D6 -1.79616 0.00001 0.00000 0.00015 0.00015 -1.79601 D7 -1.82176 -0.00002 0.00000 -0.00120 -0.00120 -1.82296 D8 1.79977 -0.00004 0.00000 -0.00187 -0.00187 1.79790 D9 -0.00377 0.00000 0.00000 0.00100 0.00100 -0.00278 D10 -0.09731 0.00001 0.00000 0.00133 0.00133 -0.09598 D11 3.05294 0.00000 0.00000 0.00097 0.00097 3.05391 D12 -2.80251 0.00001 0.00000 0.00139 0.00139 -2.80112 D13 0.34774 0.00000 0.00000 0.00103 0.00103 0.34877 D14 0.76316 0.00000 0.00000 0.00030 0.00030 0.76346 D15 -2.36978 -0.00001 0.00000 -0.00006 -0.00006 -2.36984 D16 1.30176 -0.00001 0.00000 -0.00017 -0.00017 1.30159 D17 -2.36626 -0.00001 0.00000 -0.00039 -0.00039 -2.36666 D18 -2.00804 -0.00001 0.00000 0.00096 0.00096 -2.00708 D19 2.16545 0.00000 0.00000 0.00122 0.00122 2.16667 D20 0.04552 -0.00001 0.00000 0.00087 0.00087 0.04639 D21 2.64576 0.00001 0.00000 0.00106 0.00106 2.64682 D22 0.53606 0.00002 0.00000 0.00132 0.00132 0.53738 D23 -1.58387 0.00001 0.00000 0.00097 0.00097 -1.58290 D24 -0.05915 0.00001 0.00000 0.00026 0.00026 -0.05889 D25 -2.16884 0.00001 0.00000 0.00052 0.00052 -2.16832 D26 1.99441 0.00000 0.00000 0.00017 0.00017 1.99458 D27 0.09571 0.00002 0.00000 0.00177 0.00177 0.09748 D28 -3.05440 0.00001 0.00000 0.00171 0.00171 -3.05269 D29 2.79608 0.00002 0.00000 0.00191 0.00191 2.79799 D30 -0.35403 0.00001 0.00000 0.00186 0.00186 -0.35218 D31 -0.76510 0.00000 0.00000 0.00111 0.00111 -0.76399 D32 2.36797 -0.00001 0.00000 0.00105 0.00105 2.36902 D33 -1.30105 0.00001 0.00000 0.00102 0.00102 -1.30003 D34 2.37363 -0.00001 0.00000 0.00046 0.00046 2.37409 D35 2.00005 0.00000 0.00000 0.00150 0.00150 2.00155 D36 -2.17225 0.00000 0.00000 0.00110 0.00110 -2.17115 D37 -0.05333 -0.00001 0.00000 0.00088 0.00088 -0.05245 D38 -2.65114 0.00001 0.00000 0.00041 0.00041 -2.65073 D39 -0.54025 0.00001 0.00000 0.00000 0.00000 -0.54024 D40 1.57867 0.00000 0.00000 -0.00022 -0.00022 1.57845 D41 0.05545 0.00002 0.00000 0.00053 0.00053 0.05597 D42 2.16634 0.00001 0.00000 0.00012 0.00012 2.16646 D43 -1.99793 0.00000 0.00000 -0.00010 -0.00010 -1.99803 D44 -0.15921 -0.00001 0.00000 -0.00091 -0.00091 -0.16012 D45 2.98998 0.00000 0.00000 -0.00086 -0.00086 2.98912 D46 0.15977 0.00000 0.00000 -0.00020 -0.00020 0.15957 D47 -2.98953 0.00001 0.00000 0.00012 0.00012 -2.98941 D48 0.31800 0.00001 0.00000 -0.00092 -0.00092 0.31708 D49 -0.32404 0.00002 0.00000 -0.00066 -0.00066 -0.32470 D50 -0.79380 0.00000 0.00000 -0.00119 -0.00119 -0.79499 D51 -2.89202 0.00000 0.00000 -0.00112 -0.00112 -2.89314 D52 1.39083 -0.00001 0.00000 -0.00129 -0.00129 1.38954 D53 0.58568 0.00001 0.00000 -0.00055 -0.00055 0.58512 D54 -1.51254 0.00001 0.00000 -0.00048 -0.00048 -1.51303 D55 2.77030 0.00000 0.00000 -0.00065 -0.00065 2.76966 D56 -2.98958 0.00001 0.00000 -0.00131 -0.00131 -2.99089 D57 1.19538 0.00001 0.00000 -0.00124 -0.00124 1.19415 D58 -0.80495 0.00000 0.00000 -0.00140 -0.00140 -0.80635 D59 0.74978 0.00001 0.00000 -0.00042 -0.00042 0.74936 D60 -2.13834 0.00001 0.00000 -0.00003 -0.00003 -2.13838 D61 -0.61771 0.00000 0.00000 -0.00106 -0.00106 -0.61876 D62 2.77736 0.00000 0.00000 -0.00067 -0.00067 2.77668 D63 2.96759 0.00000 0.00000 -0.00020 -0.00020 2.96739 D64 0.07946 0.00000 0.00000 0.00018 0.00019 0.07965 D65 -0.00175 -0.00001 0.00000 0.00175 0.00175 0.00000 D66 -2.07762 0.00001 0.00000 0.00267 0.00267 -2.07495 D67 2.17474 0.00002 0.00000 0.00331 0.00331 2.17805 D68 2.07299 -0.00001 0.00000 0.00178 0.00178 2.07477 D69 -0.00288 0.00000 0.00000 0.00270 0.00270 -0.00017 D70 -2.03371 0.00002 0.00000 0.00335 0.00335 -2.03036 D71 -2.18020 -0.00002 0.00000 0.00174 0.00174 -2.17846 D72 2.02712 0.00000 0.00000 0.00266 0.00266 2.02978 D73 -0.00371 0.00001 0.00000 0.00331 0.00331 -0.00041 D74 -0.62339 0.00000 0.00000 0.00134 0.00134 -0.62205 D75 1.57695 -0.00001 0.00000 0.00116 0.00116 1.57811 D76 -2.63786 -0.00001 0.00000 0.00109 0.00109 -2.63677 D77 0.79415 0.00000 0.00000 -0.00187 -0.00187 0.79229 D78 -0.58305 0.00001 0.00000 -0.00164 -0.00164 -0.58470 D79 2.98984 0.00000 0.00000 -0.00176 -0.00176 2.98807 D80 2.89317 -0.00001 0.00000 -0.00267 -0.00267 2.89050 D81 1.51596 0.00000 0.00000 -0.00245 -0.00245 1.51351 D82 -1.19433 -0.00001 0.00000 -0.00257 -0.00257 -1.19690 D83 -1.38925 -0.00002 0.00000 -0.00300 -0.00300 -1.39224 D84 -2.76645 0.00000 0.00000 -0.00277 -0.00278 -2.76923 D85 0.80644 -0.00001 0.00000 -0.00290 -0.00290 0.80354 D86 -1.57238 -0.00001 0.00000 0.00044 0.00044 -1.57194 D87 0.62651 0.00001 0.00000 0.00152 0.00152 0.62803 D88 2.64170 0.00000 0.00000 0.00107 0.00107 2.64277 D89 -0.74946 0.00000 0.00000 0.00005 0.00005 -0.74940 D90 2.13860 0.00000 0.00000 0.00073 0.00073 2.13933 D91 0.61694 0.00000 0.00000 0.00011 0.00011 0.61705 D92 -2.77819 0.00000 0.00000 0.00079 0.00079 -2.77740 D93 -2.96607 0.00001 0.00000 0.00032 0.00032 -2.96575 D94 -0.07801 0.00001 0.00000 0.00100 0.00100 -0.07702 D95 0.00005 0.00000 0.00000 0.00119 0.00119 0.00124 D96 2.88898 0.00000 0.00000 0.00083 0.00083 2.88980 D97 -2.88882 0.00000 0.00000 0.00048 0.00048 -2.88834 D98 0.00010 0.00000 0.00000 0.00013 0.00013 0.00022 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006637 0.001800 NO RMS Displacement 0.001338 0.001200 NO Predicted change in Energy=-1.302263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181403 -0.755001 -0.900428 2 6 0 0.171228 0.638894 -0.903757 3 6 0 -0.241834 1.077046 -2.255464 4 8 0 -0.589986 -0.068953 -2.979989 5 6 0 -0.226147 -1.206386 -2.248946 6 1 0 0.789509 -1.395161 -0.275625 7 1 0 0.772862 1.290839 -0.284795 8 8 0 -0.310725 2.175897 -2.737028 9 8 0 -0.280452 -2.308586 -2.724733 10 6 0 -1.681930 1.298098 0.219668 11 6 0 -1.228105 0.715681 1.542747 12 6 0 -1.221612 -0.842496 1.545365 13 6 0 -1.670527 -1.432972 0.224334 14 6 0 -2.635919 -0.774402 -0.530301 15 6 0 -2.642378 0.628677 -0.532181 16 1 0 -1.573154 2.373251 0.097788 17 1 0 -1.926669 1.077100 2.308908 18 1 0 -0.248032 1.116005 1.822948 19 1 0 -1.917034 -1.207140 2.312884 20 1 0 -0.238271 -1.233984 1.826456 21 1 0 -1.550510 -2.507146 0.104504 22 1 0 -3.207489 -1.317719 -1.277947 23 1 0 -3.219078 1.164723 -1.281133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393936 0.000000 3 C 2.317682 1.479767 0.000000 4 O 2.321697 2.321903 1.399807 0.000000 5 C 1.479306 2.317865 2.283495 1.400199 0.000000 6 H 1.081654 2.216800 3.330952 3.312917 2.227373 7 H 2.216820 1.081716 2.226848 3.312169 3.330472 8 O 3.493630 2.440397 1.201717 2.275163 3.418364 9 O 2.440292 3.493939 3.418217 2.275286 1.201735 10 C 2.990291 2.265133 2.872110 3.646776 3.806022 11 C 3.180994 2.819470 3.940777 4.634435 4.367517 12 C 2.820995 3.183193 4.369314 4.634237 3.939564 13 C 2.270326 2.992871 3.806672 3.646341 2.873098 14 C 2.841597 3.164956 3.483631 3.268711 2.991212 15 C 3.166057 2.838054 2.988872 3.269674 3.486103 16 H 3.723019 2.655929 2.998393 4.050148 4.487248 17 H 4.254457 3.861918 4.865404 5.574279 5.374022 18 H 3.331945 2.799702 4.078603 4.958756 4.687676 19 H 3.864356 4.256226 5.375277 5.574140 4.865120 20 H 2.800258 3.336079 4.690729 4.958116 4.075514 21 H 2.660719 3.725391 4.486481 4.047405 2.997439 22 H 3.455975 3.922254 3.935168 3.362690 3.137456 23 H 3.923461 3.451533 3.133846 3.364549 3.939093 6 7 8 9 10 6 H 0.000000 7 H 2.686067 0.000000 8 O 4.474536 2.823284 0.000000 9 O 2.824410 4.474219 4.484602 0.000000 10 C 3.688763 2.506100 3.375320 4.862284 0.000000 11 C 3.439898 2.770304 4.614141 5.315602 1.515159 12 C 2.768763 3.446524 5.317829 4.611826 2.559591 13 C 2.510611 3.694389 4.862372 3.375797 2.731098 14 C 3.490524 3.993154 4.356654 3.566157 2.401626 15 C 3.992442 3.487624 3.562562 4.360447 1.391353 16 H 4.463468 2.611853 3.109479 5.617589 1.087493 17 H 4.491047 3.749726 5.411109 6.285733 2.115103 18 H 3.433141 2.348482 4.681953 5.693003 2.158640 19 H 3.749814 4.497041 6.287033 5.410099 3.273079 20 H 2.345432 3.443037 5.697186 4.676523 3.328267 21 H 2.618530 4.469262 5.616250 3.107580 3.809254 22 H 4.121485 4.861493 4.767128 3.412118 3.378265 23 H 4.861360 4.116331 3.405969 4.773194 2.152444 11 12 13 14 15 11 C 0.000000 12 C 1.558192 0.000000 13 C 2.559426 1.515028 0.000000 14 C 2.915444 2.512626 1.391104 0.000000 15 C 2.512581 2.915325 2.401501 1.403095 0.000000 16 H 2.225872 3.544022 3.809571 3.381078 2.140944 17 H 1.098006 2.182877 3.272846 3.462976 2.963968 18 H 1.095133 2.204685 3.328115 3.848821 3.393673 19 H 2.182882 1.098027 2.115138 2.964416 3.462765 20 H 2.204871 1.095096 2.158182 3.393263 3.848689 21 H 3.543882 2.226054 1.087480 2.140909 3.380966 22 H 4.001123 3.484341 2.152297 1.086673 2.159623 23 H 3.484237 4.000986 3.378233 2.159636 1.086673 16 17 18 19 20 16 H 0.000000 17 H 2.587282 0.000000 18 H 2.512527 1.747997 0.000000 19 H 4.224228 2.284264 2.902173 0.000000 20 H 4.216913 2.902509 2.350013 1.748022 0.000000 21 H 4.880455 4.224655 4.216245 2.588687 2.511579 22 H 4.264617 4.499020 4.929193 3.817272 4.296578 23 H 2.463946 3.816594 4.297070 4.498667 4.929109 21 22 23 21 H 0.000000 22 H 2.464039 0.000000 23 H 4.264590 2.482470 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.381440 0.696852 -1.056238 2 6 0 0.381418 -0.697084 -1.055267 3 6 0 1.509090 -1.140893 -0.206091 4 8 0 2.069646 0.001199 0.377743 5 6 0 1.507788 1.142602 -0.207125 6 1 0 0.003388 1.342385 -1.837480 7 1 0 0.006951 -1.343680 -1.837443 8 8 0 1.937959 -2.241216 0.016356 9 8 0 1.935693 2.243385 0.015002 10 6 0 -1.310061 -1.366147 0.294577 11 6 0 -2.396880 -0.777868 -0.582039 12 6 0 -2.397497 0.780319 -0.578162 13 6 0 -1.311207 1.364942 0.301327 14 6 0 -0.933951 0.698345 1.462575 15 6 0 -0.934055 -0.704746 1.459494 16 1 0 -1.157964 -2.440816 0.226786 17 1 0 -3.356293 -1.142260 -0.191703 18 1 0 -2.323264 -1.171069 -1.601495 19 1 0 -3.357287 1.141997 -0.186174 20 1 0 -2.323791 1.178936 -1.595466 21 1 0 -1.157709 2.439628 0.237275 22 1 0 -0.428277 1.236236 2.259962 23 1 0 -0.428647 -1.246229 2.254615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241275 0.8478314 0.6467715 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3987050621 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000426 -0.000014 -0.000407 Ang= 0.07 deg. 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. SCF Done: E(RB3LYP) = -612.683396375 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080408 -0.000084410 0.000054108 2 6 0.000032114 0.000147580 -0.000074351 3 6 0.000015959 0.000009807 0.000019008 4 8 -0.000019193 0.000007126 0.000007628 5 6 0.000034323 -0.000041717 -0.000011009 6 1 0.000005781 -0.000017330 -0.000056856 7 1 0.000001885 -0.000044663 0.000015560 8 8 -0.000026943 0.000020908 -0.000007640 9 8 -0.000014682 -0.000003963 0.000000045 10 6 0.000048415 -0.000000539 0.000013985 11 6 0.000012286 0.000003372 0.000023340 12 6 -0.000005512 -0.000023408 -0.000006204 13 6 0.000100846 -0.000000778 0.000007505 14 6 -0.000078561 0.000095188 -0.000010806 15 6 -0.000058006 -0.000080917 -0.000020126 16 1 -0.000000600 0.000001923 -0.000001320 17 1 0.000013337 -0.000005126 0.000004701 18 1 -0.000003297 0.000022857 -0.000018538 19 1 0.000012724 -0.000002869 0.000004964 20 1 0.000001011 0.000002157 0.000031365 21 1 -0.000002300 -0.000004015 0.000016476 22 1 0.000007543 -0.000001412 0.000001991 23 1 0.000003277 0.000000228 0.000006173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147580 RMS 0.000037840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090586 RMS 0.000013981 Search for a saddle point. Step number 19 out of a maximum of 138 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 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01642 0.00400 0.00586 0.00883 0.01108 Eigenvalues --- 0.01392 0.01815 0.01951 0.02113 0.02152 Eigenvalues --- 0.02196 0.02311 0.02553 0.03297 0.03531 Eigenvalues --- 0.03646 0.03988 0.04133 0.04317 0.04511 Eigenvalues --- 0.04642 0.04926 0.05478 0.05715 0.06190 Eigenvalues --- 0.06359 0.06621 0.07153 0.08279 0.09019 Eigenvalues --- 0.10356 0.12874 0.13641 0.14999 0.15587 Eigenvalues --- 0.15710 0.19076 0.22072 0.24206 0.25006 Eigenvalues --- 0.25354 0.25694 0.28121 0.31231 0.32274 Eigenvalues --- 0.32402 0.32435 0.33911 0.33912 0.34264 Eigenvalues --- 0.34742 0.35081 0.35087 0.35107 0.35120 Eigenvalues --- 0.35491 0.39241 0.41826 0.43677 0.44239 Eigenvalues --- 0.46883 1.03755 1.038301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R7 R4 D24 D78 D61 1 0.42060 0.41730 0.16088 0.15516 0.15082 D91 D26 D92 D34 R12 1 -0.14679 0.14590 -0.14559 -0.14365 0.13984 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05082 -0.06260 -0.00002 -0.01642 2 R2 0.00075 -0.00611 -0.00002 0.00400 3 R3 -0.00625 -0.00573 0.00000 0.00586 4 R4 -0.09659 0.41730 0.00002 0.00883 5 R5 0.00090 -0.00472 0.00000 0.01108 6 R6 -0.00654 -0.00342 -0.00001 0.01392 7 R7 -0.12033 0.42060 0.00000 0.01815 8 R8 -0.00432 0.00129 -0.00001 0.01951 9 R9 0.00162 0.00090 0.00000 0.02113 10 R10 -0.00413 -0.00243 0.00000 0.02152 11 R11 0.00163 0.00099 0.00000 0.02196 12 R12 0.32389 0.13984 0.00002 0.02311 13 R13 0.32945 0.11354 -0.00001 0.02553 14 R14 0.03198 -0.01150 0.00001 0.03297 15 R15 0.03560 -0.05133 0.00001 0.03531 16 R16 -0.00006 -0.00025 0.00000 0.03646 17 R17 0.00414 0.00573 0.00000 0.03988 18 R18 -0.00114 0.00157 -0.00001 0.04133 19 R19 -0.01101 0.00080 -0.00002 0.04317 20 R20 0.03179 -0.01095 0.00001 0.04511 21 R21 -0.00113 0.00102 -0.00001 0.04642 22 R22 -0.01162 0.00475 0.00000 0.04926 23 R23 0.03589 -0.04983 0.00004 0.05478 24 R24 -0.00006 0.00044 -0.00001 0.05715 25 R25 -0.05234 0.04152 0.00000 0.06190 26 R26 -0.00053 -0.00057 0.00001 0.06359 27 R27 -0.00053 -0.00014 0.00000 0.06621 28 A1 -0.01598 0.00601 -0.00001 0.07153 29 A2 -0.04020 0.02527 -0.00001 0.08279 30 A3 0.00187 0.07106 -0.00002 0.09019 31 A4 -0.00772 0.02487 -0.00001 0.10356 32 A5 -0.00159 -0.04837 0.00002 0.12874 33 A6 0.06410 -0.05463 -0.00002 0.13641 34 A7 -0.01612 0.01446 0.00000 0.14999 35 A8 -0.04140 0.01646 0.00000 0.15587 36 A9 0.00695 0.06265 -0.00001 0.15710 37 A10 -0.00770 0.02235 0.00002 0.19076 38 A11 -0.00463 -0.01340 -0.00001 0.22072 39 A12 0.06522 -0.07848 0.00003 0.24206 40 A13 0.01614 -0.00909 0.00000 0.25006 41 A14 -0.00468 0.00620 0.00001 0.25354 42 A15 -0.01126 0.00290 0.00001 0.25694 43 A16 -0.01788 -0.00675 0.00002 0.28121 44 A17 0.01611 -0.00233 0.00007 0.31231 45 A18 -0.00455 -0.00131 -0.00001 0.32274 46 A19 -0.01137 0.00366 0.00001 0.32402 47 A20 -0.09228 0.03378 0.00002 0.32435 48 A21 -0.08798 0.03777 0.00000 0.33911 49 A22 0.05576 -0.02072 0.00000 0.33912 50 A23 0.11349 -0.03279 -0.00002 0.34264 51 A24 -0.04317 -0.06113 0.00000 0.34742 52 A25 -0.00030 0.04148 0.00000 0.35081 53 A26 0.00443 0.01126 0.00000 0.35087 54 A27 -0.05915 0.00428 0.00000 0.35107 55 A28 -0.05049 0.01518 0.00001 0.35120 56 A29 0.01477 -0.01000 -0.00004 0.35491 57 A30 0.01908 0.00249 -0.00003 0.39241 58 A31 -0.00099 -0.01184 0.00002 0.41826 59 A32 0.02903 0.00785 0.00009 0.43677 60 A33 -0.00958 -0.00616 0.00000 0.44239 61 A34 -0.05000 0.02093 0.00010 0.46883 62 A35 -0.00094 -0.01422 0.00002 1.03755 63 A36 0.02897 0.01067 0.00001 1.03830 64 A37 0.01461 -0.02076 0.000001000.00000 65 A38 0.01861 0.01150 0.000001000.00000 66 A39 -0.00946 -0.01210 0.000001000.00000 67 A40 0.05878 -0.04278 0.000001000.00000 68 A41 0.11407 -0.01377 0.000001000.00000 69 A42 -0.04772 -0.05649 0.000001000.00000 70 A43 -0.00066 0.04349 0.000001000.00000 71 A44 0.00465 -0.00226 0.000001000.00000 72 A45 -0.05835 0.01462 0.000001000.00000 73 A46 -0.04700 0.01879 0.000001000.00000 74 A47 0.01126 -0.00974 0.000001000.00000 75 A48 0.02081 -0.00851 0.000001000.00000 76 A49 -0.04747 0.02412 0.000001000.00000 77 A50 0.01146 -0.01193 0.000001000.00000 78 A51 0.02097 -0.00800 0.000001000.00000 79 A52 -0.02892 0.07660 0.000001000.00000 80 A53 -0.02384 0.05477 0.000001000.00000 81 D1 -0.00027 -0.00041 0.000001000.00000 82 D2 0.14202 -0.12225 0.000001000.00000 83 D3 0.00842 -0.02674 0.000001000.00000 84 D4 -0.14153 0.12897 0.000001000.00000 85 D5 0.00076 0.00713 0.000001000.00000 86 D6 -0.13284 0.10264 0.000001000.00000 87 D7 -0.01267 0.06623 0.000001000.00000 88 D8 0.12962 -0.05560 0.000001000.00000 89 D9 -0.00398 0.03991 0.000001000.00000 90 D10 -0.05815 0.00737 0.000001000.00000 91 D11 -0.08467 0.00616 0.000001000.00000 92 D12 0.08226 -0.11242 0.000001000.00000 93 D13 0.05574 -0.11363 0.000001000.00000 94 D14 -0.06052 0.08286 0.000001000.00000 95 D15 -0.08705 0.08165 0.000001000.00000 96 D16 0.13003 -0.07071 0.000001000.00000 97 D17 -0.03052 0.06876 0.000001000.00000 98 D18 0.01224 0.06071 0.000001000.00000 99 D19 0.04684 0.00734 0.000001000.00000 100 D20 0.04848 0.04574 0.000001000.00000 101 D21 0.03289 -0.01814 0.000001000.00000 102 D22 0.06750 -0.07151 0.000001000.00000 103 D23 0.06913 -0.03311 0.000001000.00000 104 D24 -0.09359 0.16088 0.000001000.00000 105 D25 -0.05898 0.10750 0.000001000.00000 106 D26 -0.05735 0.14590 0.000001000.00000 107 D27 0.05865 -0.00703 0.000001000.00000 108 D28 0.08502 -0.00620 0.000001000.00000 109 D29 -0.08308 0.10335 0.000001000.00000 110 D30 -0.05670 0.10418 0.000001000.00000 111 D31 0.05574 -0.07780 0.000001000.00000 112 D32 0.08211 -0.07697 0.000001000.00000 113 D33 -0.13117 -0.01040 0.000001000.00000 114 D34 0.03056 -0.14365 0.000001000.00000 115 D35 -0.01893 0.00812 0.000001000.00000 116 D36 -0.05501 0.06411 0.000001000.00000 117 D37 -0.05659 0.05489 0.000001000.00000 118 D38 -0.03514 0.06313 0.000001000.00000 119 D39 -0.07122 0.11912 0.000001000.00000 120 D40 -0.07280 0.10990 0.000001000.00000 121 D41 0.08741 -0.09550 0.000001000.00000 122 D42 0.05134 -0.03952 0.000001000.00000 123 D43 0.04976 -0.04873 0.000001000.00000 124 D44 -0.09591 0.01345 0.000001000.00000 125 D45 -0.11945 0.01269 0.000001000.00000 126 D46 0.09572 -0.01306 0.000001000.00000 127 D47 0.11936 -0.01200 0.000001000.00000 128 D48 -0.11559 0.07405 0.000001000.00000 129 D49 0.11176 0.03478 0.000001000.00000 130 D50 0.01123 -0.06675 0.000001000.00000 131 D51 0.03286 -0.05453 0.000001000.00000 132 D52 0.02634 -0.04299 0.000001000.00000 133 D53 0.17811 -0.12752 0.000001000.00000 134 D54 0.19974 -0.11531 0.000001000.00000 135 D55 0.19322 -0.10376 0.000001000.00000 136 D56 0.02998 0.01139 0.000001000.00000 137 D57 0.05161 0.02361 0.000001000.00000 138 D58 0.04509 0.03515 0.000001000.00000 139 D59 -0.05457 0.09765 0.000001000.00000 140 D60 0.00862 0.08033 0.000001000.00000 141 D61 -0.18812 0.15082 0.000001000.00000 142 D62 -0.12493 0.13350 0.000001000.00000 143 D63 -0.05268 0.00664 0.000001000.00000 144 D64 0.01051 -0.01069 0.000001000.00000 145 D65 0.00016 -0.02060 0.000001000.00000 146 D66 0.01404 0.00180 0.000001000.00000 147 D67 0.00927 0.01897 0.000001000.00000 148 D68 -0.01386 -0.03151 0.000001000.00000 149 D69 0.00002 -0.00912 0.000001000.00000 150 D70 -0.00476 0.00805 0.000001000.00000 151 D71 -0.00925 -0.04163 0.000001000.00000 152 D72 0.00463 -0.01924 0.000001000.00000 153 D73 -0.00014 -0.00207 0.000001000.00000 154 D74 0.00234 -0.09480 0.000001000.00000 155 D75 -0.02761 -0.06724 0.000001000.00000 156 D76 -0.01909 -0.08090 0.000001000.00000 157 D77 -0.00845 0.10279 0.000001000.00000 158 D78 -0.17808 0.15516 0.000001000.00000 159 D79 -0.03071 0.01541 0.000001000.00000 160 D80 -0.02983 0.08393 0.000001000.00000 161 D81 -0.19946 0.13630 0.000001000.00000 162 D82 -0.05209 -0.00345 0.000001000.00000 163 D83 -0.02350 0.06401 0.000001000.00000 164 D84 -0.19312 0.11637 0.000001000.00000 165 D85 -0.04575 -0.02338 0.000001000.00000 166 D86 0.02334 0.00197 0.000001000.00000 167 D87 -0.00638 0.04589 0.000001000.00000 168 D88 0.01471 0.02051 0.000001000.00000 169 D89 0.04994 -0.07853 0.000001000.00000 170 D90 -0.01308 -0.07733 0.000001000.00000 171 D91 0.18769 -0.14679 0.000001000.00000 172 D92 0.12467 -0.14559 0.000001000.00000 173 D93 0.05277 -0.00769 0.000001000.00000 174 D94 -0.01025 -0.00649 0.000001000.00000 175 D95 0.00018 -0.01082 0.000001000.00000 176 D96 -0.06418 0.00585 0.000001000.00000 177 D97 0.06436 -0.01181 0.000001000.00000 178 D98 0.00001 0.00486 0.000001000.00000 RFO step: Lambda0=3.663654028D-08 Lambda=-3.46860367D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048707 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63416 0.00009 0.00000 0.00015 0.00015 2.63430 R2 2.79548 -0.00001 0.00000 -0.00003 -0.00003 2.79546 R3 2.04403 -0.00001 0.00000 -0.00004 -0.00004 2.04399 R4 5.65083 0.00000 0.00000 0.00053 0.00053 5.65137 R5 2.79635 -0.00002 0.00000 -0.00010 -0.00010 2.79625 R6 2.04415 -0.00001 0.00000 -0.00004 -0.00004 2.04410 R7 5.65571 0.00001 0.00000 0.00017 0.00017 5.65588 R8 2.64525 0.00002 0.00000 0.00005 0.00005 2.64530 R9 2.27092 0.00002 0.00000 0.00003 0.00003 2.27095 R10 2.64599 0.00003 0.00000 0.00008 0.00008 2.64607 R11 2.27095 0.00000 0.00000 0.00001 0.00001 2.27097 R12 4.43222 0.00001 0.00000 0.00310 0.00310 4.43533 R13 4.43799 0.00000 0.00000 -0.00180 -0.00180 4.43619 R14 2.86323 0.00001 0.00000 -0.00001 -0.00001 2.86322 R15 2.62928 0.00005 0.00000 0.00004 0.00004 2.62932 R16 2.05506 0.00000 0.00000 0.00001 0.00001 2.05507 R17 2.94456 0.00001 0.00000 0.00010 0.00010 2.94466 R18 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R19 2.06950 0.00000 0.00000 0.00001 0.00002 2.06952 R20 2.86299 0.00000 0.00000 -0.00003 -0.00003 2.86296 R21 2.07497 0.00000 0.00000 0.00001 0.00001 2.07498 R22 2.06943 0.00000 0.00000 0.00001 0.00001 2.06944 R23 2.62881 0.00007 0.00000 0.00007 0.00007 2.62888 R24 2.05504 0.00000 0.00000 0.00001 0.00001 2.05505 R25 2.65146 -0.00007 0.00000 -0.00006 -0.00006 2.65141 R26 2.05351 0.00000 0.00000 -0.00001 -0.00001 2.05351 R27 2.05351 0.00000 0.00000 -0.00001 -0.00001 2.05351 A1 1.87647 0.00000 0.00000 -0.00001 -0.00001 1.87646 A2 2.21093 0.00001 0.00000 0.00009 0.00009 2.21102 A3 0.80900 0.00000 0.00000 0.00016 0.00016 0.80916 A4 2.09539 -0.00001 0.00000 -0.00017 -0.00017 2.09523 A5 1.95982 0.00000 0.00000 -0.00029 -0.00029 1.95953 A6 2.14159 0.00001 0.00000 0.00041 0.00041 2.14200 A7 1.87581 0.00000 0.00000 0.00011 0.00011 1.87592 A8 2.21087 -0.00001 0.00000 -0.00025 -0.00025 2.21062 A9 0.81116 -0.00002 0.00000 -0.00004 -0.00004 0.81113 A10 2.09380 0.00001 0.00000 0.00037 0.00037 2.09417 A11 1.95790 0.00000 0.00000 0.00030 0.00030 1.95820 A12 2.14577 -0.00001 0.00000 -0.00075 -0.00075 2.14502 A13 1.87529 -0.00002 0.00000 -0.00014 -0.00014 1.87515 A14 2.28207 0.00001 0.00000 0.00005 0.00005 2.28213 A15 2.12578 0.00001 0.00000 0.00009 0.00009 2.12588 A16 1.90730 0.00003 0.00000 0.00017 0.00017 1.90747 A17 1.87513 -0.00002 0.00000 -0.00012 -0.00012 1.87501 A18 2.28263 0.00001 0.00000 0.00003 0.00003 2.28266 A19 2.12540 0.00001 0.00000 0.00009 0.00009 2.12548 A20 1.80357 0.00000 0.00000 -0.00030 -0.00030 1.80327 A21 1.79969 0.00000 0.00000 0.00058 0.00058 1.80028 A22 1.44701 0.00000 0.00000 0.00011 0.00011 1.44712 A23 1.46801 0.00000 0.00000 -0.00008 -0.00008 1.46793 A24 2.18278 0.00000 0.00000 -0.00012 -0.00012 2.18265 A25 2.08712 0.00001 0.00000 0.00011 0.00011 2.08723 A26 2.03525 -0.00001 0.00000 0.00000 0.00000 2.03525 A27 2.07619 -0.00001 0.00000 -0.00005 -0.00005 2.07614 A28 1.96829 0.00000 0.00000 -0.00007 -0.00007 1.96822 A29 1.86735 0.00000 0.00000 0.00007 0.00007 1.86742 A30 1.92940 -0.00001 0.00000 -0.00012 -0.00012 1.92927 A31 1.90777 0.00000 0.00000 -0.00003 -0.00003 1.90774 A32 1.94055 0.00001 0.00000 0.00021 0.00021 1.94076 A33 1.84472 0.00000 0.00000 -0.00007 -0.00007 1.84465 A34 1.96822 -0.00002 0.00000 -0.00003 -0.00003 1.96819 A35 1.90776 0.00000 0.00000 -0.00004 -0.00004 1.90772 A36 1.94085 0.00001 0.00000 0.00010 0.00010 1.94095 A37 1.86753 0.00001 0.00000 -0.00013 -0.00013 1.86740 A38 1.92896 0.00000 0.00000 0.00019 0.00019 1.92914 A39 1.84478 -0.00001 0.00000 -0.00010 -0.00010 1.84467 A40 1.44699 0.00001 0.00000 0.00009 0.00009 1.44708 A41 1.46546 0.00000 0.00000 0.00021 0.00021 1.46567 A42 2.18260 0.00000 0.00000 -0.00019 -0.00019 2.18241 A43 2.08763 0.00001 0.00000 -0.00005 -0.00005 2.08758 A44 2.03572 -0.00001 0.00000 -0.00003 -0.00003 2.03569 A45 2.07652 0.00000 0.00000 0.00002 0.00002 2.07654 A46 2.06841 0.00000 0.00000 0.00000 0.00000 2.06841 A47 2.09618 -0.00001 0.00000 -0.00005 -0.00005 2.09613 A48 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A49 2.06829 -0.00001 0.00000 -0.00007 -0.00007 2.06822 A50 2.09606 0.00000 0.00000 -0.00003 -0.00003 2.09603 A51 2.09053 0.00001 0.00000 0.00002 0.00002 2.09055 A52 1.75851 0.00001 0.00000 0.00051 0.00051 1.75902 A53 1.75993 -0.00001 0.00000 -0.00078 -0.00078 1.75914 D1 -0.00089 0.00001 0.00000 0.00016 0.00016 -0.00073 D2 -2.66321 0.00000 0.00000 -0.00047 -0.00047 -2.66368 D3 1.81930 0.00001 0.00000 0.00047 0.00047 1.81977 D4 2.66699 0.00000 0.00000 -0.00009 -0.00009 2.66690 D5 0.00466 -0.00002 0.00000 -0.00071 -0.00071 0.00395 D6 -1.79601 -0.00001 0.00000 0.00022 0.00022 -1.79579 D7 -1.82296 0.00001 0.00000 0.00054 0.00054 -1.82242 D8 1.79790 -0.00001 0.00000 -0.00008 -0.00008 1.79782 D9 -0.00278 0.00001 0.00000 0.00085 0.00085 -0.00192 D10 -0.09598 -0.00001 0.00000 -0.00013 -0.00013 -0.09610 D11 3.05391 0.00000 0.00000 -0.00011 -0.00011 3.05380 D12 -2.80112 0.00000 0.00000 0.00002 0.00002 -2.80110 D13 0.34877 0.00001 0.00000 0.00004 0.00004 0.34881 D14 0.76346 -0.00001 0.00000 0.00003 0.00003 0.76348 D15 -2.36984 0.00000 0.00000 0.00004 0.00004 -2.36980 D16 1.30159 0.00000 0.00000 -0.00036 -0.00036 1.30123 D17 -2.36666 -0.00001 0.00000 -0.00058 -0.00058 -2.36724 D18 -2.00708 0.00001 0.00000 0.00089 0.00089 -2.00619 D19 2.16667 0.00000 0.00000 0.00078 0.00078 2.16745 D20 0.04639 0.00000 0.00000 0.00094 0.00094 0.04733 D21 2.64682 0.00001 0.00000 0.00058 0.00058 2.64739 D22 0.53738 0.00000 0.00000 0.00047 0.00047 0.53785 D23 -1.58290 0.00000 0.00000 0.00063 0.00063 -1.58227 D24 -0.05889 0.00001 0.00000 0.00075 0.00075 -0.05814 D25 -2.16832 0.00000 0.00000 0.00064 0.00064 -2.16768 D26 1.99458 0.00000 0.00000 0.00080 0.00080 1.99538 D27 0.09748 -0.00001 0.00000 -0.00013 -0.00013 0.09735 D28 -3.05269 -0.00002 0.00000 -0.00008 -0.00008 -3.05277 D29 2.79799 0.00000 0.00000 0.00024 0.00024 2.79824 D30 -0.35218 -0.00001 0.00000 0.00030 0.00030 -0.35188 D31 -0.76399 0.00001 0.00000 -0.00014 -0.00014 -0.76413 D32 2.36902 0.00000 0.00000 -0.00009 -0.00009 2.36894 D33 -1.30003 0.00001 0.00000 -0.00048 -0.00048 -1.30050 D34 2.37409 -0.00001 0.00000 -0.00108 -0.00108 2.37302 D35 2.00155 0.00000 0.00000 0.00092 0.00092 2.00247 D36 -2.17115 0.00000 0.00000 0.00081 0.00081 -2.17034 D37 -0.05245 0.00000 0.00000 0.00094 0.00094 -0.05151 D38 -2.65073 0.00000 0.00000 0.00078 0.00078 -2.64995 D39 -0.54024 0.00000 0.00000 0.00067 0.00067 -0.53957 D40 1.57845 0.00000 0.00000 0.00080 0.00080 1.57925 D41 0.05597 0.00001 0.00000 0.00071 0.00071 0.05668 D42 2.16646 0.00002 0.00000 0.00060 0.00060 2.16706 D43 -1.99803 0.00001 0.00000 0.00073 0.00073 -1.99730 D44 -0.16012 0.00000 0.00000 0.00004 0.00004 -0.16008 D45 2.98912 0.00001 0.00000 -0.00001 -0.00001 2.98911 D46 0.15957 0.00001 0.00000 0.00006 0.00006 0.15963 D47 -2.98941 0.00000 0.00000 0.00005 0.00005 -2.98937 D48 0.31708 0.00001 0.00000 0.00055 0.00055 0.31763 D49 -0.32470 0.00002 0.00000 0.00107 0.00107 -0.32363 D50 -0.79499 0.00001 0.00000 -0.00020 -0.00020 -0.79519 D51 -2.89314 0.00001 0.00000 -0.00017 -0.00017 -2.89331 D52 1.38954 0.00001 0.00000 -0.00007 -0.00007 1.38947 D53 0.58512 0.00001 0.00000 -0.00026 -0.00026 0.58487 D54 -1.51303 0.00001 0.00000 -0.00022 -0.00022 -1.51325 D55 2.76966 0.00001 0.00000 -0.00012 -0.00012 2.76954 D56 -2.99089 0.00000 0.00000 -0.00012 -0.00012 -2.99101 D57 1.19415 0.00000 0.00000 -0.00009 -0.00009 1.19406 D58 -0.80635 0.00000 0.00000 0.00001 0.00001 -0.80634 D59 0.74936 -0.00001 0.00000 -0.00005 -0.00005 0.74931 D60 -2.13838 0.00000 0.00000 0.00029 0.00029 -2.13809 D61 -0.61876 -0.00001 0.00000 -0.00011 -0.00011 -0.61887 D62 2.77668 0.00000 0.00000 0.00023 0.00023 2.77691 D63 2.96739 0.00000 0.00000 -0.00026 -0.00026 2.96713 D64 0.07965 0.00000 0.00000 0.00008 0.00008 0.07973 D65 0.00000 0.00000 0.00000 0.00052 0.00052 0.00051 D66 -2.07495 0.00000 0.00000 0.00073 0.00073 -2.07422 D67 2.17805 0.00000 0.00000 0.00082 0.00082 2.17888 D68 2.07477 0.00001 0.00000 0.00054 0.00054 2.07531 D69 -0.00017 0.00000 0.00000 0.00075 0.00075 0.00058 D70 -2.03036 0.00000 0.00000 0.00084 0.00084 -2.02951 D71 -2.17846 0.00001 0.00000 0.00056 0.00056 -2.17790 D72 2.02978 0.00000 0.00000 0.00078 0.00078 2.03056 D73 -0.00041 0.00001 0.00000 0.00087 0.00087 0.00046 D74 -0.62205 0.00000 0.00000 -0.00051 -0.00051 -0.62256 D75 1.57811 0.00000 0.00000 -0.00053 -0.00053 1.57759 D76 -2.63677 0.00000 0.00000 -0.00049 -0.00049 -2.63726 D77 0.79229 -0.00001 0.00000 -0.00014 -0.00014 0.79215 D78 -0.58470 -0.00001 0.00000 -0.00045 -0.00045 -0.58515 D79 2.98807 0.00000 0.00000 -0.00032 -0.00032 2.98776 D80 2.89050 0.00000 0.00000 -0.00030 -0.00030 2.89020 D81 1.51351 -0.00001 0.00000 -0.00061 -0.00061 1.51290 D82 -1.19690 0.00000 0.00000 -0.00047 -0.00047 -1.19738 D83 -1.39224 -0.00001 0.00000 -0.00040 -0.00040 -1.39264 D84 -2.76923 -0.00001 0.00000 -0.00071 -0.00071 -2.76994 D85 0.80354 0.00000 0.00000 -0.00057 -0.00057 0.80297 D86 -1.57194 -0.00001 0.00000 -0.00034 -0.00034 -1.57228 D87 0.62803 -0.00002 0.00000 -0.00016 -0.00016 0.62787 D88 2.64277 -0.00001 0.00000 -0.00028 -0.00028 2.64248 D89 -0.74940 0.00000 0.00000 -0.00015 -0.00015 -0.74955 D90 2.13933 -0.00001 0.00000 -0.00036 -0.00036 2.13897 D91 0.61705 0.00001 0.00000 0.00010 0.00010 0.61714 D92 -2.77740 0.00000 0.00000 -0.00012 -0.00012 -2.77752 D93 -2.96575 0.00000 0.00000 -0.00005 -0.00005 -2.96581 D94 -0.07702 -0.00001 0.00000 -0.00027 -0.00027 -0.07729 D95 0.00124 0.00000 0.00000 0.00017 0.00017 0.00141 D96 2.88980 -0.00001 0.00000 -0.00018 -0.00018 2.88962 D97 -2.88834 0.00001 0.00000 0.00039 0.00039 -2.88795 D98 0.00022 0.00000 0.00000 0.00005 0.00005 0.00027 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-1.550842D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 1.3357 1.5392 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.4793 1.4911 1.5209 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0817 1.0822 1.0959 -DE/DX = 0.0 ! ! R4 R(1,10) 2.9903 2.9274 1.5595 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4798 1.4911 1.5209 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0817 1.0822 1.0959 -DE/DX = 0.0 ! ! R7 R(2,13) 2.9929 2.9736 1.5595 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3998 1.3937 1.3903 -DE/DX = 0.0 ! ! R9 R(3,8) 1.2017 1.1978 1.1975 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4002 1.3937 1.3903 -DE/DX = 0.0 ! ! R11 R(5,9) 1.2017 1.1978 1.1975 -DE/DX = 0.0 ! ! R12 R(6,20) 2.3454 1.892 3.434 -DE/DX = 0.0 ! ! R13 R(7,18) 2.3485 1.8846 3.434 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5152 1.5111 1.5551 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3914 1.3396 1.5132 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0875 1.0887 1.0927 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5582 1.5599 1.557 -DE/DX = 0.0 ! ! R18 R(11,17) 1.098 1.0993 1.0942 -DE/DX = 0.0 ! ! R19 R(11,18) 1.0951 1.0993 1.0968 -DE/DX = 0.0 ! ! R20 R(12,13) 1.515 1.5111 1.5551 -DE/DX = 0.0 ! ! R21 R(12,19) 1.098 1.0993 1.0942 -DE/DX = 0.0 ! ! R22 R(12,20) 1.0951 1.0993 1.0968 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3911 1.3396 1.5132 -DE/DX = 0.0001 ! ! R24 R(13,21) 1.0875 1.0887 1.0927 -DE/DX = 0.0 ! ! R25 R(14,15) 1.4031 1.4673 1.3392 -DE/DX = -0.0001 ! ! R26 R(14,22) 1.0867 1.0876 1.0862 -DE/DX = 0.0 ! ! R27 R(15,23) 1.0867 1.0876 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5138 108.1397 104.4378 -DE/DX = 0.0 ! ! A2 A(2,1,6) 126.6768 129.7906 112.9525 -DE/DX = 0.0 ! ! A3 A(2,1,10) 46.3523 45.1631 109.7643 -DE/DX = 0.0 ! ! A4 A(5,1,6) 120.0573 122.0696 107.9333 -DE/DX = 0.0 ! ! A5 A(5,1,10) 112.2896 110.011 112.4439 -DE/DX = 0.0 ! ! A6 A(6,1,10) 122.704 110.6128 109.2794 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.476 108.1397 104.4378 -DE/DX = 0.0 ! ! A8 A(1,2,7) 126.6733 129.7906 112.9525 -DE/DX = 0.0 ! ! A9 A(1,2,13) 46.4763 44.1966 109.7643 -DE/DX = 0.0 ! ! A10 A(3,2,7) 119.9658 122.0696 107.9333 -DE/DX = 0.0 ! ! A11 A(3,2,13) 112.1793 110.5713 112.4439 -DE/DX = 0.0 ! ! A12 A(7,2,13) 122.9436 110.8064 109.2794 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.4465 107.5404 109.8299 -DE/DX = 0.0 ! ! A14 A(2,3,8) 130.7532 129.7512 128.6365 -DE/DX = 0.0 ! ! A15 A(4,3,8) 121.7985 122.7084 121.5331 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.2801 108.6397 111.4466 -DE/DX = 0.0 ! ! A17 A(1,5,4) 107.437 107.5404 109.8299 -DE/DX = 0.0 ! ! A18 A(1,5,9) 130.785 129.7512 128.6365 -DE/DX = 0.0 ! ! A19 A(4,5,9) 121.7763 122.7084 121.5331 -DE/DX = 0.0 ! ! A20 A(1,6,20) 103.3368 122.5962 74.333 -DE/DX = 0.0 ! ! A21 A(2,7,18) 103.1149 121.4838 74.333 -DE/DX = 0.0 ! ! A22 A(1,10,11) 82.9076 79.3244 106.3899 -DE/DX = 0.0 ! ! A23 A(1,10,15) 84.1108 61.3691 108.2526 -DE/DX = 0.0 ! ! A24 A(1,10,16) 125.0639 134.7078 109.6633 -DE/DX = 0.0 ! ! A25 A(11,10,15) 119.5831 123.1775 108.1413 -DE/DX = 0.0 ! ! A26 A(11,10,16) 116.6115 116.4614 111.5202 -DE/DX = 0.0 ! ! A27 A(15,10,16) 118.9572 120.3611 112.6292 -DE/DX = 0.0 ! ! A28 A(10,11,12) 112.7745 115.489 109.4751 -DE/DX = 0.0 ! ! A29 A(10,11,17) 106.9915 108.2754 109.0563 -DE/DX = 0.0 ! ! A30 A(10,11,18) 110.5462 108.2754 109.544 -DE/DX = 0.0 ! ! A31 A(12,11,17) 109.3073 109.8061 110.8153 -DE/DX = 0.0 ! ! A32 A(12,11,18) 111.1853 109.8061 110.9321 -DE/DX = 0.0 ! ! A33 A(17,11,18) 105.6947 104.6164 106.9672 -DE/DX = 0.0 ! ! A34 A(11,12,13) 112.7706 115.489 109.4751 -DE/DX = 0.0 ! ! A35 A(11,12,19) 109.3065 109.8061 110.8153 -DE/DX = 0.0 ! ! A36 A(11,12,20) 111.2023 109.8061 110.9321 -DE/DX = 0.0 ! ! A37 A(13,12,19) 107.0016 108.2754 109.0563 -DE/DX = 0.0 ! ! A38 A(13,12,20) 110.5211 108.2754 109.544 -DE/DX = 0.0 ! ! A39 A(19,12,20) 105.698 104.6164 106.9672 -DE/DX = 0.0 ! ! A40 A(2,13,12) 82.9065 78.7636 106.3899 -DE/DX = 0.0 ! ! A41 A(2,13,14) 83.9646 61.3313 108.2526 -DE/DX = 0.0 ! ! A42 A(2,13,21) 125.054 135.5627 109.6633 -DE/DX = 0.0 ! ! A43 A(12,13,14) 119.6123 123.1775 108.1413 -DE/DX = 0.0 ! ! A44 A(12,13,21) 116.6383 116.4614 111.5202 -DE/DX = 0.0 ! ! A45 A(14,13,21) 118.9756 120.3611 112.6292 -DE/DX = 0.0 ! ! A46 A(13,14,15) 118.5113 121.3336 114.4943 -DE/DX = 0.0 ! ! A47 A(13,14,22) 120.1024 120.3535 121.4155 -DE/DX = 0.0 ! ! A48 A(15,14,22) 119.7775 118.3129 124.0901 -DE/DX = 0.0 ! ! A49 A(10,15,14) 118.5042 121.3336 114.4943 -DE/DX = 0.0 ! ! A50 A(10,15,23) 120.0953 120.3535 121.4155 -DE/DX = 0.0 ! ! A51 A(14,15,23) 119.7787 118.3129 124.0901 -DE/DX = 0.0 ! ! A52 A(7,18,11) 100.7552 97.9571 76.0527 -DE/DX = 0.0 ! ! A53 A(6,20,12) 100.8363 96.8976 76.0527 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0508 0.0 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -152.5909 180.0 117.0213 -DE/DX = 0.0 ! ! D3 D(5,1,2,13) 104.2381 101.1545 -120.7582 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) 152.8072 180.0 -117.0213 -DE/DX = 0.0 ! ! D5 D(6,1,2,7) 0.2671 0.0 0.0 -DE/DX = 0.0 ! ! D6 D(6,1,2,13) -102.9039 -78.8455 122.2205 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -104.4479 -100.4894 120.7582 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) 103.012 79.5106 -122.2205 -DE/DX = 0.0 ! ! D9 D(10,1,2,13) -0.159 0.6651 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -5.4991 0.0 -0.7991 -DE/DX = 0.0 ! ! D11 D(2,1,5,9) 174.9764 180.0 178.9392 -DE/DX = 0.0 ! ! D12 D(6,1,5,4) -160.4923 -180.0 119.6367 -DE/DX = 0.0 ! ! D13 D(6,1,5,9) 19.9831 0.0 -60.6251 -DE/DX = 0.0 ! ! D14 D(10,1,5,4) 43.7428 47.9079 -119.7555 -DE/DX = 0.0 ! ! D15 D(10,1,5,9) -135.7817 -132.0921 59.9828 -DE/DX = 0.0 ! ! D16 D(2,1,6,20) 74.5755 46.4311 -48.7945 -DE/DX = 0.0 ! ! D17 D(5,1,6,20) -135.5995 -133.5689 -163.7334 -DE/DX = 0.0 ! ! D18 D(2,1,10,11) -114.9971 -114.8099 61.6435 -DE/DX = 0.0 ! ! D19 D(2,1,10,15) 124.1413 107.683 -54.3805 -DE/DX = 0.0 ! ! D20 D(2,1,10,16) 2.6582 2.0251 -177.6164 -DE/DX = 0.0 ! ! D21 D(5,1,10,11) 151.6513 149.1551 177.4333 -DE/DX = 0.0 ! ! D22 D(5,1,10,15) 30.7898 11.6479 61.4093 -DE/DX = 0.0 ! ! D23 D(5,1,10,16) -90.6934 -94.0099 -61.8266 -DE/DX = 0.0 ! ! D24 D(6,1,10,11) -3.3741 11.3644 -62.7369 -DE/DX = 0.0 ! ! D25 D(6,1,10,15) -124.2357 -126.1427 -178.7609 -DE/DX = 0.0 ! ! D26 D(6,1,10,16) 114.2812 128.1994 58.0032 -DE/DX = 0.0 ! ! D27 D(1,2,3,4) 5.5853 0.0 0.7991 -DE/DX = 0.0 ! ! D28 D(1,2,3,8) -174.9061 180.0 -178.9392 -DE/DX = 0.0 ! ! D29 D(7,2,3,4) 160.3132 -180.0 -119.6367 -DE/DX = 0.0 ! ! D30 D(7,2,3,8) -20.1783 0.0 60.6251 -DE/DX = 0.0 ! ! D31 D(13,2,3,4) -43.7736 -46.9313 119.7555 -DE/DX = 0.0 ! ! D32 D(13,2,3,8) 135.7349 133.0687 -59.9828 -DE/DX = 0.0 ! ! D33 D(1,2,7,18) -74.4861 -46.2439 48.7945 -DE/DX = 0.0 ! ! D34 D(3,2,7,18) 136.0255 133.7561 163.7334 -DE/DX = 0.0 ! ! D35 D(1,2,13,12) 114.6804 115.8306 -61.6435 -DE/DX = 0.0 ! ! D36 D(1,2,13,14) -124.3976 -106.0526 54.3805 -DE/DX = 0.0 ! ! D37 D(1,2,13,21) -3.0052 -0.6747 177.6164 -DE/DX = 0.0 ! ! D38 D(3,2,13,12) -151.8757 -148.9461 -177.4333 -DE/DX = 0.0 ! ! D39 D(3,2,13,14) -30.9537 -10.8293 -61.4093 -DE/DX = 0.0 ! ! D40 D(3,2,13,21) 90.4387 94.5487 61.8266 -DE/DX = 0.0 ! ! D41 D(7,2,13,12) 3.2071 -10.4174 62.7369 -DE/DX = 0.0 ! ! D42 D(7,2,13,14) 124.1292 127.6994 178.7609 -DE/DX = 0.0 ! ! D43 D(7,2,13,21) -114.4785 -126.9227 -58.0032 -DE/DX = 0.0 ! ! D44 D(2,3,4,5) -9.1743 0.0 -1.3741 -DE/DX = 0.0 ! ! D45 D(8,3,4,5) 171.2638 180.0 178.386 -DE/DX = 0.0 ! ! D46 D(3,4,5,1) 9.1428 0.0 1.3741 -DE/DX = 0.0 ! ! D47 D(3,4,5,9) -171.2807 180.0 -178.386 -DE/DX = 0.0 ! ! D48 D(1,6,20,12) 18.1674 37.0335 -32.762 -DE/DX = 0.0 ! ! D49 D(2,7,18,11) -18.6041 -36.5007 32.762 -DE/DX = 0.0 ! ! D50 D(1,10,11,12) -45.5496 -45.1034 -61.4532 -DE/DX = 0.0 ! ! D51 D(1,10,11,17) -165.7648 -168.6595 177.1522 -DE/DX = 0.0 ! ! D52 D(1,10,11,18) 79.6149 78.4527 60.393 -DE/DX = 0.0 ! ! D53 D(15,10,11,12) 33.5251 0.0 54.6456 -DE/DX = 0.0 ! ! D54 D(15,10,11,17) -86.6901 -123.5561 -66.7491 -DE/DX = 0.0 ! ! D55 D(15,10,11,18) 158.6896 123.5561 176.4918 -DE/DX = 0.0 ! ! D56 D(16,10,11,12) -171.3651 180.0 179.0084 -DE/DX = 0.0 ! ! D57 D(16,10,11,17) 68.4197 56.4439 57.6137 -DE/DX = 0.0 ! ! D58 D(16,10,11,18) -46.2006 -56.4439 -59.1454 -DE/DX = 0.0 ! ! D59 D(1,10,15,14) 42.9353 52.476 57.2114 -DE/DX = 0.0 ! ! D60 D(1,10,15,23) -122.5201 -127.524 -122.9188 -DE/DX = 0.0 ! ! D61 D(11,10,15,14) -35.4524 0.0 -57.6688 -DE/DX = 0.0 ! ! D62 D(11,10,15,23) 159.0922 180.0 122.2009 -DE/DX = 0.0 ! ! D63 D(16,10,15,14) 170.0189 180.0 178.6344 -DE/DX = 0.0 ! ! D64 D(16,10,15,23) 4.5636 0.0 -1.4958 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) -0.0002 0.0 0.0 -DE/DX = 0.0 ! ! D66 D(10,11,12,19) -118.8857 -122.7473 -120.3269 -DE/DX = 0.0 ! ! D67 D(10,11,12,20) 124.7932 122.7473 121.0087 -DE/DX = 0.0 ! ! D68 D(17,11,12,13) 118.8756 122.7473 120.3269 -DE/DX = 0.0 ! ! D69 D(17,11,12,19) -0.0099 0.0 0.0 -DE/DX = 0.0 ! ! D70 D(17,11,12,20) -116.331 -114.5055 -118.6644 -DE/DX = 0.0 ! ! D71 D(18,11,12,13) -124.8167 -122.7473 -121.0087 -DE/DX = 0.0 ! ! D72 D(18,11,12,19) 116.2978 114.5055 118.6644 -DE/DX = 0.0 ! ! D73 D(18,11,12,20) -0.0233 0.0 0.0 -DE/DX = 0.0 ! ! D74 D(10,11,18,7) -35.6409 -32.1909 -72.69 -DE/DX = 0.0 ! ! D75 D(12,11,18,7) 90.4192 94.7238 48.2781 -DE/DX = 0.0 ! ! D76 D(17,11,18,7) -151.0756 -147.4942 169.2412 -DE/DX = 0.0 ! ! D77 D(11,12,13,2) 45.3947 44.4159 61.4532 -DE/DX = 0.0 ! ! D78 D(11,12,13,14) -33.5007 0.0 -54.6456 -DE/DX = 0.0 ! ! D79 D(11,12,13,21) 171.2039 180.0 -179.0084 -DE/DX = 0.0 ! ! D80 D(19,12,13,2) 165.6133 167.972 -177.1522 -DE/DX = 0.0 ! ! D81 D(19,12,13,14) 86.7179 123.5561 66.7491 -DE/DX = 0.0 ! ! D82 D(19,12,13,21) -68.5775 -56.4439 -57.6137 -DE/DX = 0.0 ! ! D83 D(20,12,13,2) -79.7697 -79.1402 -60.393 -DE/DX = 0.0 ! ! D84 D(20,12,13,14) -158.6652 -123.5561 -176.4918 -DE/DX = 0.0 ! ! D85 D(20,12,13,21) 46.0395 56.4439 59.1454 -DE/DX = 0.0 ! ! D86 D(11,12,20,6) -90.0654 -93.4335 -48.2781 -DE/DX = 0.0 ! ! D87 D(13,12,20,6) 35.9833 33.4812 72.69 -DE/DX = 0.0 ! ! D88 D(19,12,20,6) 151.4194 148.7845 -169.2412 -DE/DX = 0.0 ! ! D89 D(2,13,14,15) -42.9377 -51.4769 -57.2114 -DE/DX = 0.0 ! ! D90 D(2,13,14,22) 122.5747 128.5231 122.9188 -DE/DX = 0.0 ! ! D91 D(12,13,14,15) 35.3542 0.0 57.6688 -DE/DX = 0.0 ! ! D92 D(12,13,14,22) -159.1334 -180.0 -122.2009 -DE/DX = 0.0 ! ! D93 D(21,13,14,15) -169.9251 -180.0 -178.6344 -DE/DX = 0.0 ! ! D94 D(21,13,14,22) -4.4127 0.0 1.4958 -DE/DX = 0.0 ! ! D95 D(13,14,15,10) 0.071 0.0 0.0 -DE/DX = 0.0 ! ! D96 D(13,14,15,23) 165.5736 180.0 -179.8658 -DE/DX = 0.0 ! ! D97 D(22,14,15,10) -165.4897 180.0 179.8658 -DE/DX = 0.0 ! ! D98 D(22,14,15,23) 0.0129 0.0 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181403 -0.755001 -0.900428 2 6 0 0.171228 0.638894 -0.903757 3 6 0 -0.241834 1.077046 -2.255464 4 8 0 -0.589986 -0.068953 -2.979989 5 6 0 -0.226147 -1.206386 -2.248946 6 1 0 0.789509 -1.395161 -0.275625 7 1 0 0.772862 1.290839 -0.284795 8 8 0 -0.310725 2.175897 -2.737028 9 8 0 -0.280452 -2.308586 -2.724733 10 6 0 -1.681930 1.298098 0.219668 11 6 0 -1.228105 0.715681 1.542747 12 6 0 -1.221612 -0.842496 1.545365 13 6 0 -1.670527 -1.432972 0.224334 14 6 0 -2.635919 -0.774402 -0.530301 15 6 0 -2.642378 0.628677 -0.532181 16 1 0 -1.573154 2.373251 0.097788 17 1 0 -1.926669 1.077100 2.308908 18 1 0 -0.248032 1.116005 1.822948 19 1 0 -1.917034 -1.207140 2.312884 20 1 0 -0.238271 -1.233984 1.826456 21 1 0 -1.550510 -2.507146 0.104504 22 1 0 -3.207489 -1.317719 -1.277947 23 1 0 -3.219078 1.164723 -1.281133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393936 0.000000 3 C 2.317682 1.479767 0.000000 4 O 2.321697 2.321903 1.399807 0.000000 5 C 1.479306 2.317865 2.283495 1.400199 0.000000 6 H 1.081654 2.216800 3.330952 3.312917 2.227373 7 H 2.216820 1.081716 2.226848 3.312169 3.330472 8 O 3.493630 2.440397 1.201717 2.275163 3.418364 9 O 2.440292 3.493939 3.418217 2.275286 1.201735 10 C 2.990291 2.265133 2.872110 3.646776 3.806022 11 C 3.180994 2.819470 3.940777 4.634435 4.367517 12 C 2.820995 3.183193 4.369314 4.634237 3.939564 13 C 2.270326 2.992871 3.806672 3.646341 2.873098 14 C 2.841597 3.164956 3.483631 3.268711 2.991212 15 C 3.166057 2.838054 2.988872 3.269674 3.486103 16 H 3.723019 2.655929 2.998393 4.050148 4.487248 17 H 4.254457 3.861918 4.865404 5.574279 5.374022 18 H 3.331945 2.799702 4.078603 4.958756 4.687676 19 H 3.864356 4.256226 5.375277 5.574140 4.865120 20 H 2.800258 3.336079 4.690729 4.958116 4.075514 21 H 2.660719 3.725391 4.486481 4.047405 2.997439 22 H 3.455975 3.922254 3.935168 3.362690 3.137456 23 H 3.923461 3.451533 3.133846 3.364549 3.939093 6 7 8 9 10 6 H 0.000000 7 H 2.686067 0.000000 8 O 4.474536 2.823284 0.000000 9 O 2.824410 4.474219 4.484602 0.000000 10 C 3.688763 2.506100 3.375320 4.862284 0.000000 11 C 3.439898 2.770304 4.614141 5.315602 1.515159 12 C 2.768763 3.446524 5.317829 4.611826 2.559591 13 C 2.510611 3.694389 4.862372 3.375797 2.731098 14 C 3.490524 3.993154 4.356654 3.566157 2.401626 15 C 3.992442 3.487624 3.562562 4.360447 1.391353 16 H 4.463468 2.611853 3.109479 5.617589 1.087493 17 H 4.491047 3.749726 5.411109 6.285733 2.115103 18 H 3.433141 2.348482 4.681953 5.693003 2.158640 19 H 3.749814 4.497041 6.287033 5.410099 3.273079 20 H 2.345432 3.443037 5.697186 4.676523 3.328267 21 H 2.618530 4.469262 5.616250 3.107580 3.809254 22 H 4.121485 4.861493 4.767128 3.412118 3.378265 23 H 4.861360 4.116331 3.405969 4.773194 2.152444 11 12 13 14 15 11 C 0.000000 12 C 1.558192 0.000000 13 C 2.559426 1.515028 0.000000 14 C 2.915444 2.512626 1.391104 0.000000 15 C 2.512581 2.915325 2.401501 1.403095 0.000000 16 H 2.225872 3.544022 3.809571 3.381078 2.140944 17 H 1.098006 2.182877 3.272846 3.462976 2.963968 18 H 1.095133 2.204685 3.328115 3.848821 3.393673 19 H 2.182882 1.098027 2.115138 2.964416 3.462765 20 H 2.204871 1.095096 2.158182 3.393263 3.848689 21 H 3.543882 2.226054 1.087480 2.140909 3.380966 22 H 4.001123 3.484341 2.152297 1.086673 2.159623 23 H 3.484237 4.000986 3.378233 2.159636 1.086673 16 17 18 19 20 16 H 0.000000 17 H 2.587282 0.000000 18 H 2.512527 1.747997 0.000000 19 H 4.224228 2.284264 2.902173 0.000000 20 H 4.216913 2.902509 2.350013 1.748022 0.000000 21 H 4.880455 4.224655 4.216245 2.588687 2.511579 22 H 4.264617 4.499020 4.929193 3.817272 4.296578 23 H 2.463946 3.816594 4.297070 4.498667 4.929109 21 22 23 21 H 0.000000 22 H 2.464039 0.000000 23 H 4.264590 2.482470 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.381440 0.696852 -1.056238 2 6 0 0.381418 -0.697084 -1.055267 3 6 0 1.509090 -1.140893 -0.206091 4 8 0 2.069646 0.001199 0.377743 5 6 0 1.507788 1.142602 -0.207125 6 1 0 0.003388 1.342385 -1.837480 7 1 0 0.006951 -1.343680 -1.837443 8 8 0 1.937959 -2.241216 0.016356 9 8 0 1.935693 2.243385 0.015002 10 6 0 -1.310061 -1.366147 0.294577 11 6 0 -2.396880 -0.777868 -0.582039 12 6 0 -2.397497 0.780319 -0.578162 13 6 0 -1.311207 1.364942 0.301327 14 6 0 -0.933951 0.698345 1.462575 15 6 0 -0.934055 -0.704746 1.459494 16 1 0 -1.157964 -2.440816 0.226786 17 1 0 -3.356293 -1.142260 -0.191703 18 1 0 -2.323264 -1.171069 -1.601495 19 1 0 -3.357287 1.141997 -0.186174 20 1 0 -2.323791 1.178936 -1.595466 21 1 0 -1.157709 2.439628 0.237275 22 1 0 -0.428277 1.236236 2.259962 23 1 0 -0.428647 -1.246229 2.254615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241275 0.8478314 0.6467715 ********************************************************************** 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20130 -19.14548 -19.14539 -10.32363 -10.32357 Alpha occ. eigenvalues -- -10.23152 -10.23148 -10.22562 -10.22504 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12097 -1.05653 Alpha occ. eigenvalues -- -1.01836 -0.87277 -0.81557 -0.77179 -0.77022 Alpha occ. eigenvalues -- -0.68413 -0.64120 -0.62295 -0.61482 -0.57390 Alpha occ. eigenvalues -- -0.53481 -0.50386 -0.49402 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43823 -0.43493 -0.42616 Alpha occ. eigenvalues -- -0.42026 -0.39957 -0.38855 -0.38175 -0.36458 Alpha occ. eigenvalues -- -0.35777 -0.34492 -0.31580 -0.29678 -0.27218 Alpha occ. eigenvalues -- -0.26653 -0.24232 Alpha virt. eigenvalues -- -0.06769 -0.05258 0.01822 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10258 0.10576 0.12027 0.13758 Alpha virt. eigenvalues -- 0.14170 0.15265 0.16667 0.17509 0.17705 Alpha virt. eigenvalues -- 0.19839 0.21242 0.22068 0.22444 0.25427 Alpha virt. eigenvalues -- 0.27491 0.27658 0.30573 0.32447 0.38982 Alpha virt. eigenvalues -- 0.39924 0.42227 0.44300 0.45560 0.46119 Alpha virt. eigenvalues -- 0.48482 0.49904 0.52381 0.54083 0.54211 Alpha virt. eigenvalues -- 0.55882 0.56250 0.57123 0.59324 0.61787 Alpha virt. eigenvalues -- 0.62012 0.63280 0.64379 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70068 0.71693 0.72991 0.75263 0.77416 Alpha virt. eigenvalues -- 0.77524 0.78678 0.81829 0.82097 0.82299 Alpha virt. eigenvalues -- 0.82949 0.83576 0.84460 0.85550 0.86020 Alpha virt. eigenvalues -- 0.86574 0.87608 0.89306 0.90775 0.92056 Alpha virt. eigenvalues -- 0.94367 0.94393 0.97257 0.99764 1.03108 Alpha virt. eigenvalues -- 1.04349 1.04434 1.07567 1.07801 1.08171 Alpha virt. eigenvalues -- 1.14944 1.15952 1.18255 1.19686 1.23772 Alpha virt. eigenvalues -- 1.24281 1.31787 1.35060 1.35637 1.37411 Alpha virt. eigenvalues -- 1.38516 1.40389 1.43688 1.45295 1.48600 Alpha virt. eigenvalues -- 1.50217 1.51630 1.52388 1.61587 1.63372 Alpha virt. eigenvalues -- 1.69142 1.71443 1.72024 1.73015 1.76301 Alpha virt. eigenvalues -- 1.77758 1.77918 1.79652 1.80458 1.82031 Alpha virt. eigenvalues -- 1.82446 1.84881 1.85995 1.86538 1.89848 Alpha virt. eigenvalues -- 1.92890 1.95318 1.96033 1.98632 2.01083 Alpha virt. eigenvalues -- 2.04058 2.05347 2.07182 2.08716 2.08817 Alpha virt. eigenvalues -- 2.13512 2.14466 2.22477 2.22568 2.26002 Alpha virt. eigenvalues -- 2.26704 2.29480 2.29546 2.31472 2.37119 Alpha virt. eigenvalues -- 2.37563 2.38765 2.41457 2.42273 2.46733 Alpha virt. eigenvalues -- 2.52140 2.58001 2.58155 2.62353 2.64352 Alpha virt. eigenvalues -- 2.65798 2.67081 2.67364 2.69209 2.69767 Alpha virt. eigenvalues -- 2.72643 2.81359 2.83415 2.89748 2.92083 Alpha virt. eigenvalues -- 2.99340 3.03254 3.08484 3.14583 3.23702 Alpha virt. eigenvalues -- 4.03890 4.09585 4.10953 4.17765 4.30278 Alpha virt. eigenvalues -- 4.34172 4.40768 4.41735 4.50917 4.54865 Alpha virt. eigenvalues -- 4.55477 4.74095 4.93956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.396955 0.368333 -0.030493 -0.099371 0.325661 0.356166 2 C 0.368333 5.397702 0.325102 -0.099448 -0.030410 -0.030421 3 C -0.030493 0.325102 4.306002 0.215720 -0.025554 0.003720 4 O -0.099371 -0.099448 0.215720 8.360617 0.215389 0.002655 5 C 0.325661 -0.030410 -0.025554 0.215389 4.305569 -0.026623 6 H 0.356166 -0.030421 0.003720 0.002655 -0.026623 0.527731 7 H -0.030334 0.356090 -0.026611 0.002653 0.003704 -0.002604 8 O 0.003665 -0.074190 0.610104 -0.065073 0.000060 -0.000034 9 O -0.074193 0.003666 0.000056 -0.065083 0.610210 0.000409 10 C -0.018798 0.101089 -0.005610 -0.002018 0.000236 0.000942 11 C -0.010408 -0.012887 0.000757 -0.000008 0.000133 -0.000390 12 C -0.012673 -0.010357 0.000134 -0.000007 0.000730 -0.003121 13 C 0.100521 -0.018625 0.000231 -0.002038 -0.005415 -0.009822 14 C -0.003663 -0.029970 -0.000924 0.003604 -0.002577 0.000290 15 C -0.030112 -0.003873 -0.002571 0.003579 -0.000897 0.000617 16 H 0.001431 -0.013711 -0.000216 0.000070 -0.000021 -0.000042 17 H 0.000188 0.002110 -0.000029 0.000000 0.000002 0.000014 18 H 0.001203 -0.005204 0.000256 0.000000 -0.000019 -0.000243 19 H 0.002100 0.000187 0.000002 0.000000 -0.000028 0.000062 20 H -0.005227 0.001196 -0.000020 0.000000 0.000256 0.004561 21 H -0.013611 0.001405 -0.000020 0.000071 -0.000198 -0.000232 22 H 0.000672 -0.000076 -0.000066 -0.000303 0.001538 -0.000072 23 H -0.000076 0.000660 0.001562 -0.000308 -0.000065 0.000007 7 8 9 10 11 12 1 C -0.030334 0.003665 -0.074193 -0.018798 -0.010408 -0.012673 2 C 0.356090 -0.074190 0.003666 0.101089 -0.012887 -0.010357 3 C -0.026611 0.610104 0.000056 -0.005610 0.000757 0.000134 4 O 0.002653 -0.065073 -0.065083 -0.002018 -0.000008 -0.000007 5 C 0.003704 0.000060 0.610210 0.000236 0.000133 0.000730 6 H -0.002604 -0.000034 0.000409 0.000942 -0.000390 -0.003121 7 H 0.527620 0.000427 -0.000034 -0.009987 -0.003175 -0.000388 8 O 0.000427 7.984567 -0.000027 -0.002579 0.000089 0.000000 9 O -0.000034 -0.000027 7.984639 0.000023 0.000000 0.000089 10 C -0.009987 -0.002579 0.000023 4.989606 0.372777 -0.031935 11 C -0.003175 0.000089 0.000000 0.372777 5.061550 0.327591 12 C -0.000388 0.000000 0.000089 -0.031935 0.327591 5.061437 13 C 0.000947 0.000023 -0.002616 -0.021655 -0.031973 0.372864 14 C 0.000620 0.000143 -0.002266 -0.042820 -0.028358 -0.031238 15 C 0.000297 -0.002281 0.000145 0.546145 -0.031223 -0.028373 16 H -0.000254 0.002772 0.000000 0.364731 -0.045625 0.004710 17 H 0.000061 -0.000001 0.000000 -0.035582 0.375146 -0.032106 18 H 0.004566 0.000004 0.000000 -0.033852 0.364429 -0.029488 19 H 0.000014 0.000000 -0.000001 0.001684 -0.032144 0.375117 20 H -0.000242 0.000000 0.000004 0.001400 -0.029473 0.364484 21 H -0.000042 0.000000 0.002786 0.000226 0.004711 -0.045637 22 H 0.000007 0.000002 0.000292 0.005499 -0.000087 0.005057 23 H -0.000073 0.000304 0.000002 -0.047025 0.005054 -0.000086 13 14 15 16 17 18 1 C 0.100521 -0.003663 -0.030112 0.001431 0.000188 0.001203 2 C -0.018625 -0.029970 -0.003873 -0.013711 0.002110 -0.005204 3 C 0.000231 -0.000924 -0.002571 -0.000216 -0.000029 0.000256 4 O -0.002038 0.003604 0.003579 0.000070 0.000000 0.000000 5 C -0.005415 -0.002577 -0.000897 -0.000021 0.000002 -0.000019 6 H -0.009822 0.000290 0.000617 -0.000042 0.000014 -0.000243 7 H 0.000947 0.000620 0.000297 -0.000254 0.000061 0.004566 8 O 0.000023 0.000143 -0.002281 0.002772 -0.000001 0.000004 9 O -0.002616 -0.002266 0.000145 0.000000 0.000000 0.000000 10 C -0.021655 -0.042820 0.546145 0.364731 -0.035582 -0.033852 11 C -0.031973 -0.028358 -0.031223 -0.045625 0.375146 0.364429 12 C 0.372864 -0.031238 -0.028373 0.004710 -0.032106 -0.029488 13 C 4.988908 0.546572 -0.042772 0.000228 0.001677 0.001403 14 C 0.546572 4.895595 0.512411 0.006672 0.001669 0.000743 15 C -0.042772 0.512411 4.896347 -0.038229 -0.005803 0.003598 16 H 0.000228 0.006672 -0.038229 0.559558 -0.000727 -0.001292 17 H 0.001677 0.001669 -0.005803 -0.000727 0.570666 -0.037916 18 H 0.001403 0.000743 0.003598 -0.001292 -0.037916 0.587098 19 H -0.035613 -0.005806 0.001669 -0.000094 -0.011440 0.004236 20 H -0.033840 0.003594 0.000743 -0.000143 0.004231 -0.009555 21 H 0.364734 -0.038222 0.006669 -0.000004 -0.000095 -0.000143 22 H -0.047018 0.372205 -0.045404 -0.000121 -0.000002 0.000013 23 H 0.005502 -0.045367 0.372191 -0.006573 -0.000088 -0.000151 19 20 21 22 23 1 C 0.002100 -0.005227 -0.013611 0.000672 -0.000076 2 C 0.000187 0.001196 0.001405 -0.000076 0.000660 3 C 0.000002 -0.000020 -0.000020 -0.000066 0.001562 4 O 0.000000 0.000000 0.000071 -0.000303 -0.000308 5 C -0.000028 0.000256 -0.000198 0.001538 -0.000065 6 H 0.000062 0.004561 -0.000232 -0.000072 0.000007 7 H 0.000014 -0.000242 -0.000042 0.000007 -0.000073 8 O 0.000000 0.000000 0.000000 0.000002 0.000304 9 O -0.000001 0.000004 0.002786 0.000292 0.000002 10 C 0.001684 0.001400 0.000226 0.005499 -0.047025 11 C -0.032144 -0.029473 0.004711 -0.000087 0.005054 12 C 0.375117 0.364484 -0.045637 0.005057 -0.000086 13 C -0.035613 -0.033840 0.364734 -0.047018 0.005502 14 C -0.005806 0.003594 -0.038222 0.372205 -0.045367 15 C 0.001669 0.000743 0.006669 -0.045404 0.372191 16 H -0.000094 -0.000143 -0.000004 -0.000121 -0.006573 17 H -0.011440 0.004231 -0.000095 -0.000002 -0.000088 18 H 0.004236 -0.009555 -0.000143 0.000013 -0.000151 19 H 0.570752 -0.037916 -0.000713 -0.000088 -0.000002 20 H -0.037916 0.587001 -0.001308 -0.000151 0.000012 21 H -0.000713 -0.001308 0.559369 -0.006577 -0.000121 22 H -0.000088 -0.000151 -0.006577 0.557717 -0.006170 23 H -0.000002 0.000012 -0.000121 -0.006170 0.557620 Mulliken charges: 1 1 C -0.227935 2 C -0.228367 3 C 0.628467 4 O -0.470702 5 C 0.628319 6 H 0.176432 7 H 0.176739 8 O -0.457974 9 O -0.458099 10 C -0.132496 11 C -0.286487 12 C -0.286806 13 C -0.132224 14 C -0.112908 15 C -0.112871 16 H 0.166879 17 H 0.168024 18 H 0.150315 19 H 0.168023 20 H 0.150393 21 H 0.166949 22 H 0.163135 23 H 0.163194 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051503 2 C -0.051627 3 C 0.628467 4 O -0.470702 5 C 0.628319 8 O -0.457974 9 O -0.458099 10 C 0.034383 11 C 0.031852 12 C 0.031610 13 C 0.034725 14 C 0.050227 15 C 0.050323 Electronic spatial extent (au): = 1919.7624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9143 Y= -0.0067 Z= -1.5504 Tot= 6.1141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1781 YY= -82.0841 ZZ= -69.1604 XY= -0.0086 XZ= -0.6960 YZ= 0.0091 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7039 YY= -4.6099 ZZ= 8.3138 XY= -0.0086 XZ= -0.6960 YZ= 0.0091 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7815 YYY= -0.0556 ZZZ= 1.7558 XYY= -27.6198 XXY= 0.0230 XXZ= -9.5723 XZZ= 7.9226 YZZ= -0.0039 YYZ= -0.9966 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.6227 YYYY= -846.8969 ZZZZ= -371.7096 XXXY= 0.0378 XXXZ= -3.5560 YYYX= -0.0792 YYYZ= 0.0529 ZZZX= 14.3513 ZZZY= -0.0063 XXYY= -393.4477 XXZZ= -282.7623 YYZZ= -183.1994 XXYZ= 0.0324 YYXZ= 1.2282 ZZXY= -0.0235 N-N= 8.133987050621D+02 E-N=-3.054168521726D+03 KE= 6.071010781294D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RB3LYP|6-31G(d)|C10H10O3|PTF11|14-F eb-2014|0||# opt=qst3 freq b3lyp/6-31g(d) geom=connectivity||Title Car d Required||0,1|C,0.1814034979,-0.7550011395,-0.9004279722|C,0.1712275 952,0.6388938436,-0.9037567767|C,-0.2418340063,1.0770457161,-2.2554641 161|O,-0.5899859789,-0.0689530741,-2.9799891186|C,-0.2261469844,-1.206 3859639,-2.2489462689|H,0.7895090918,-1.3951609359,-0.2756245321|H,0.7 728616465,1.2908392139,-0.2847945327|O,-0.3107245433,2.1758967911,-2.7 370280687|O,-0.2804519941,-2.3085864686,-2.7247327112|C,-1.681929795,1 .2980983768,0.2196677642|C,-1.2281054694,0.7156809146,1.5427470879|C,- 1.2216121687,-0.8424956679,1.5453650643|C,-1.6705270836,-1.4329722919, 0.2243339586|C,-2.6359187768,-0.7744018286,-0.5303013969|C,-2.64237820 97,0.6286767703,-0.532180659|H,-1.5731540847,2.373251459,0.0977883041| H,-1.9266690431,1.077100045,2.308907745|H,-0.2480318582,1.1160054337,1 .8229478833|H,-1.9170343499,-1.207139699,2.3128841238|H,-0.2382709688, -1.2339843461,1.8264557536|H,-1.5505098381,-2.5071460742,0.1045038761| H,-3.20748859,-1.3177186566,-1.2779467381|H,-3.2190779984,1.1647225321 ,-1.2811330699||Version=EM64W-G09RevD.01|State=1-A|HF=-612.6833964|RMS D=7.348e-009|RMSF=3.784e-005|Dipole=-0.2264884,0.0062961,2.3947853|Qua drupole=5.4601043,-3.4267501,-2.0333542,0.0729145,2.4870207,0.0158459| PG=C01 [X(C10H10O3)]||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 20 minutes 45.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 09:56:46 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1814034979,-0.7550011395,-0.9004279722 C,0,0.1712275952,0.6388938436,-0.9037567767 C,0,-0.2418340063,1.0770457161,-2.2554641161 O,0,-0.5899859789,-0.0689530741,-2.9799891186 C,0,-0.2261469844,-1.2063859639,-2.2489462689 H,0,0.7895090918,-1.3951609359,-0.2756245321 H,0,0.7728616465,1.2908392139,-0.2847945327 O,0,-0.3107245433,2.1758967911,-2.7370280687 O,0,-0.2804519941,-2.3085864686,-2.7247327112 C,0,-1.681929795,1.2980983768,0.2196677642 C,0,-1.2281054694,0.7156809146,1.5427470879 C,0,-1.2216121687,-0.8424956679,1.5453650643 C,0,-1.6705270836,-1.4329722919,0.2243339586 C,0,-2.6359187768,-0.7744018286,-0.5303013969 C,0,-2.6423782097,0.6286767703,-0.532180659 H,0,-1.5731540847,2.373251459,0.0977883041 H,0,-1.9266690431,1.077100045,2.308907745 H,0,-0.2480318582,1.1160054337,1.8229478833 H,0,-1.9170343499,-1.207139699,2.3128841238 H,0,-0.2382709688,-1.2339843461,1.8264557536 H,0,-1.5505098381,-2.5071460742,0.1045038761 H,0,-3.20748859,-1.3177186566,-1.2779467381 H,0,-3.2190779984,1.1647225321,-1.2811330699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3939 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4793 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0817 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.9903 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4798 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0817 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.9929 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3998 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.2017 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4002 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.2017 calculate D2E/DX2 analytically ! ! R12 R(6,20) 2.3454 calculate D2E/DX2 analytically ! ! R13 R(7,18) 2.3485 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5152 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3914 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5582 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.098 calculate D2E/DX2 analytically ! ! R19 R(11,18) 1.0951 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.515 calculate D2E/DX2 analytically ! ! R21 R(12,19) 1.098 calculate D2E/DX2 analytically ! ! R22 R(12,20) 1.0951 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3911 calculate D2E/DX2 analytically ! ! R24 R(13,21) 1.0875 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.4031 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.0867 calculate D2E/DX2 analytically ! ! R27 R(15,23) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.5138 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 126.6768 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 46.3523 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 120.0573 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 112.2896 calculate D2E/DX2 analytically ! ! A6 A(6,1,10) 122.704 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.476 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 126.6733 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 46.4763 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 119.9658 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 112.1793 calculate D2E/DX2 analytically ! ! A12 A(7,2,13) 122.9436 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.4465 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 130.7532 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 121.7985 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.2801 calculate D2E/DX2 analytically ! ! A17 A(1,5,4) 107.437 calculate D2E/DX2 analytically ! ! A18 A(1,5,9) 130.785 calculate D2E/DX2 analytically ! ! A19 A(4,5,9) 121.7763 calculate D2E/DX2 analytically ! ! A20 A(1,6,20) 103.3368 calculate D2E/DX2 analytically ! ! A21 A(2,7,18) 103.1149 calculate D2E/DX2 analytically ! ! A22 A(1,10,11) 82.9076 calculate D2E/DX2 analytically ! ! A23 A(1,10,15) 84.1108 calculate D2E/DX2 analytically ! ! A24 A(1,10,16) 125.0639 calculate D2E/DX2 analytically ! ! A25 A(11,10,15) 119.5831 calculate D2E/DX2 analytically ! ! A26 A(11,10,16) 116.6115 calculate D2E/DX2 analytically ! ! A27 A(15,10,16) 118.9572 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 112.7745 calculate D2E/DX2 analytically ! ! A29 A(10,11,17) 106.9915 calculate D2E/DX2 analytically ! ! A30 A(10,11,18) 110.5462 calculate D2E/DX2 analytically ! ! A31 A(12,11,17) 109.3073 calculate D2E/DX2 analytically ! ! A32 A(12,11,18) 111.1853 calculate D2E/DX2 analytically ! ! A33 A(17,11,18) 105.6947 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 112.7706 calculate D2E/DX2 analytically ! ! A35 A(11,12,19) 109.3065 calculate D2E/DX2 analytically ! ! A36 A(11,12,20) 111.2023 calculate D2E/DX2 analytically ! ! A37 A(13,12,19) 107.0016 calculate D2E/DX2 analytically ! ! A38 A(13,12,20) 110.5211 calculate D2E/DX2 analytically ! ! A39 A(19,12,20) 105.698 calculate D2E/DX2 analytically ! ! A40 A(2,13,12) 82.9065 calculate D2E/DX2 analytically ! ! A41 A(2,13,14) 83.9646 calculate D2E/DX2 analytically ! ! A42 A(2,13,21) 125.054 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 119.6123 calculate D2E/DX2 analytically ! ! A44 A(12,13,21) 116.6383 calculate D2E/DX2 analytically ! ! A45 A(14,13,21) 118.9756 calculate D2E/DX2 analytically ! ! A46 A(13,14,15) 118.5113 calculate D2E/DX2 analytically ! ! A47 A(13,14,22) 120.1024 calculate D2E/DX2 analytically ! ! A48 A(15,14,22) 119.7775 calculate D2E/DX2 analytically ! ! A49 A(10,15,14) 118.5042 calculate D2E/DX2 analytically ! ! A50 A(10,15,23) 120.0953 calculate D2E/DX2 analytically ! ! A51 A(14,15,23) 119.7787 calculate D2E/DX2 analytically ! ! A52 A(7,18,11) 100.7552 calculate D2E/DX2 analytically ! ! A53 A(6,20,12) 100.8363 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.0508 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -152.5909 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,13) 104.2381 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) 152.8072 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,7) 0.2671 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,13) -102.9039 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -104.4479 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,7) 103.012 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,13) -0.159 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -5.4991 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,9) 174.9764 calculate D2E/DX2 analytically ! ! D12 D(6,1,5,4) -160.4923 calculate D2E/DX2 analytically ! ! D13 D(6,1,5,9) 19.9831 calculate D2E/DX2 analytically ! ! D14 D(10,1,5,4) 43.7428 calculate D2E/DX2 analytically ! ! D15 D(10,1,5,9) -135.7817 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,20) 74.5755 calculate D2E/DX2 analytically ! ! D17 D(5,1,6,20) -135.5995 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,11) -114.9971 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,15) 124.1413 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,16) 2.6582 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,11) 151.6513 calculate D2E/DX2 analytically ! ! D22 D(5,1,10,15) 30.7898 calculate D2E/DX2 analytically ! ! D23 D(5,1,10,16) -90.6934 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,11) -3.3741 calculate D2E/DX2 analytically ! ! D25 D(6,1,10,15) -124.2357 calculate D2E/DX2 analytically ! ! D26 D(6,1,10,16) 114.2812 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,4) 5.5853 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,8) -174.9061 calculate D2E/DX2 analytically ! ! D29 D(7,2,3,4) 160.3132 calculate D2E/DX2 analytically ! ! D30 D(7,2,3,8) -20.1783 calculate D2E/DX2 analytically ! ! D31 D(13,2,3,4) -43.7736 calculate D2E/DX2 analytically ! ! D32 D(13,2,3,8) 135.7349 calculate D2E/DX2 analytically ! ! D33 D(1,2,7,18) -74.4861 calculate D2E/DX2 analytically ! ! D34 D(3,2,7,18) 136.0255 calculate D2E/DX2 analytically ! ! D35 D(1,2,13,12) 114.6804 calculate D2E/DX2 analytically ! ! D36 D(1,2,13,14) -124.3976 calculate D2E/DX2 analytically ! ! D37 D(1,2,13,21) -3.0052 calculate D2E/DX2 analytically ! ! D38 D(3,2,13,12) -151.8757 calculate D2E/DX2 analytically ! ! D39 D(3,2,13,14) -30.9537 calculate D2E/DX2 analytically ! ! D40 D(3,2,13,21) 90.4387 calculate D2E/DX2 analytically ! ! D41 D(7,2,13,12) 3.2071 calculate D2E/DX2 analytically ! ! D42 D(7,2,13,14) 124.1292 calculate D2E/DX2 analytically ! ! D43 D(7,2,13,21) -114.4785 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,5) -9.1743 calculate D2E/DX2 analytically ! ! D45 D(8,3,4,5) 171.2638 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,1) 9.1428 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,9) -171.2807 calculate D2E/DX2 analytically ! ! D48 D(1,6,20,12) 18.1674 calculate D2E/DX2 analytically ! ! D49 D(2,7,18,11) -18.6041 calculate D2E/DX2 analytically ! ! D50 D(1,10,11,12) -45.5496 calculate D2E/DX2 analytically ! ! D51 D(1,10,11,17) -165.7648 calculate D2E/DX2 analytically ! ! D52 D(1,10,11,18) 79.6149 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,12) 33.5251 calculate D2E/DX2 analytically ! ! D54 D(15,10,11,17) -86.6901 calculate D2E/DX2 analytically ! ! D55 D(15,10,11,18) 158.6896 calculate D2E/DX2 analytically ! ! D56 D(16,10,11,12) -171.3651 calculate D2E/DX2 analytically ! ! D57 D(16,10,11,17) 68.4197 calculate D2E/DX2 analytically ! ! D58 D(16,10,11,18) -46.2006 calculate D2E/DX2 analytically ! ! D59 D(1,10,15,14) 42.9353 calculate D2E/DX2 analytically ! ! D60 D(1,10,15,23) -122.5201 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,14) -35.4524 calculate D2E/DX2 analytically ! ! D62 D(11,10,15,23) 159.0922 calculate D2E/DX2 analytically ! ! D63 D(16,10,15,14) 170.0189 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,23) 4.5636 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) -0.0002 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,19) -118.8857 calculate D2E/DX2 analytically ! ! D67 D(10,11,12,20) 124.7932 calculate D2E/DX2 analytically ! ! D68 D(17,11,12,13) 118.8756 calculate D2E/DX2 analytically ! ! D69 D(17,11,12,19) -0.0099 calculate D2E/DX2 analytically ! ! D70 D(17,11,12,20) -116.331 calculate D2E/DX2 analytically ! ! D71 D(18,11,12,13) -124.8167 calculate D2E/DX2 analytically ! ! D72 D(18,11,12,19) 116.2978 calculate D2E/DX2 analytically ! ! D73 D(18,11,12,20) -0.0233 calculate D2E/DX2 analytically ! ! D74 D(10,11,18,7) -35.6409 calculate D2E/DX2 analytically ! ! D75 D(12,11,18,7) 90.4192 calculate D2E/DX2 analytically ! ! D76 D(17,11,18,7) -151.0756 calculate D2E/DX2 analytically ! ! D77 D(11,12,13,2) 45.3947 calculate D2E/DX2 analytically ! ! D78 D(11,12,13,14) -33.5007 calculate D2E/DX2 analytically ! ! D79 D(11,12,13,21) 171.2039 calculate D2E/DX2 analytically ! ! D80 D(19,12,13,2) 165.6133 calculate D2E/DX2 analytically ! ! D81 D(19,12,13,14) 86.7179 calculate D2E/DX2 analytically ! ! D82 D(19,12,13,21) -68.5775 calculate D2E/DX2 analytically ! ! D83 D(20,12,13,2) -79.7697 calculate D2E/DX2 analytically ! ! D84 D(20,12,13,14) -158.6652 calculate D2E/DX2 analytically ! ! D85 D(20,12,13,21) 46.0395 calculate D2E/DX2 analytically ! ! D86 D(11,12,20,6) -90.0654 calculate D2E/DX2 analytically ! ! D87 D(13,12,20,6) 35.9833 calculate D2E/DX2 analytically ! ! D88 D(19,12,20,6) 151.4194 calculate D2E/DX2 analytically ! ! D89 D(2,13,14,15) -42.9377 calculate D2E/DX2 analytically ! ! D90 D(2,13,14,22) 122.5747 calculate D2E/DX2 analytically ! ! D91 D(12,13,14,15) 35.3542 calculate D2E/DX2 analytically ! ! D92 D(12,13,14,22) -159.1334 calculate D2E/DX2 analytically ! ! D93 D(21,13,14,15) -169.9251 calculate D2E/DX2 analytically ! ! D94 D(21,13,14,22) -4.4127 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,10) 0.071 calculate D2E/DX2 analytically ! ! D96 D(13,14,15,23) 165.5736 calculate D2E/DX2 analytically ! ! D97 D(22,14,15,10) -165.4897 calculate D2E/DX2 analytically ! ! D98 D(22,14,15,23) 0.0129 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 0.181403 -0.755001 -0.900428 2 6 0 0.171228 0.638894 -0.903757 3 6 0 -0.241834 1.077046 -2.255464 4 8 0 -0.589986 -0.068953 -2.979989 5 6 0 -0.226147 -1.206386 -2.248946 6 1 0 0.789509 -1.395161 -0.275625 7 1 0 0.772862 1.290839 -0.284795 8 8 0 -0.310725 2.175897 -2.737028 9 8 0 -0.280452 -2.308586 -2.724733 10 6 0 -1.681930 1.298098 0.219668 11 6 0 -1.228105 0.715681 1.542747 12 6 0 -1.221612 -0.842496 1.545365 13 6 0 -1.670527 -1.432972 0.224334 14 6 0 -2.635919 -0.774402 -0.530301 15 6 0 -2.642378 0.628677 -0.532181 16 1 0 -1.573154 2.373251 0.097788 17 1 0 -1.926669 1.077100 2.308908 18 1 0 -0.248032 1.116005 1.822948 19 1 0 -1.917034 -1.207140 2.312884 20 1 0 -0.238271 -1.233984 1.826456 21 1 0 -1.550510 -2.507146 0.104504 22 1 0 -3.207489 -1.317719 -1.277947 23 1 0 -3.219078 1.164723 -1.281133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393936 0.000000 3 C 2.317682 1.479767 0.000000 4 O 2.321697 2.321903 1.399807 0.000000 5 C 1.479306 2.317865 2.283495 1.400199 0.000000 6 H 1.081654 2.216800 3.330952 3.312917 2.227373 7 H 2.216820 1.081716 2.226848 3.312169 3.330472 8 O 3.493630 2.440397 1.201717 2.275163 3.418364 9 O 2.440292 3.493939 3.418217 2.275286 1.201735 10 C 2.990291 2.265133 2.872110 3.646776 3.806022 11 C 3.180994 2.819470 3.940777 4.634435 4.367517 12 C 2.820995 3.183193 4.369314 4.634237 3.939564 13 C 2.270326 2.992871 3.806672 3.646341 2.873098 14 C 2.841597 3.164956 3.483631 3.268711 2.991212 15 C 3.166057 2.838054 2.988872 3.269674 3.486103 16 H 3.723019 2.655929 2.998393 4.050148 4.487248 17 H 4.254457 3.861918 4.865404 5.574279 5.374022 18 H 3.331945 2.799702 4.078603 4.958756 4.687676 19 H 3.864356 4.256226 5.375277 5.574140 4.865120 20 H 2.800258 3.336079 4.690729 4.958116 4.075514 21 H 2.660719 3.725391 4.486481 4.047405 2.997439 22 H 3.455975 3.922254 3.935168 3.362690 3.137456 23 H 3.923461 3.451533 3.133846 3.364549 3.939093 6 7 8 9 10 6 H 0.000000 7 H 2.686067 0.000000 8 O 4.474536 2.823284 0.000000 9 O 2.824410 4.474219 4.484602 0.000000 10 C 3.688763 2.506100 3.375320 4.862284 0.000000 11 C 3.439898 2.770304 4.614141 5.315602 1.515159 12 C 2.768763 3.446524 5.317829 4.611826 2.559591 13 C 2.510611 3.694389 4.862372 3.375797 2.731098 14 C 3.490524 3.993154 4.356654 3.566157 2.401626 15 C 3.992442 3.487624 3.562562 4.360447 1.391353 16 H 4.463468 2.611853 3.109479 5.617589 1.087493 17 H 4.491047 3.749726 5.411109 6.285733 2.115103 18 H 3.433141 2.348482 4.681953 5.693003 2.158640 19 H 3.749814 4.497041 6.287033 5.410099 3.273079 20 H 2.345432 3.443037 5.697186 4.676523 3.328267 21 H 2.618530 4.469262 5.616250 3.107580 3.809254 22 H 4.121485 4.861493 4.767128 3.412118 3.378265 23 H 4.861360 4.116331 3.405969 4.773194 2.152444 11 12 13 14 15 11 C 0.000000 12 C 1.558192 0.000000 13 C 2.559426 1.515028 0.000000 14 C 2.915444 2.512626 1.391104 0.000000 15 C 2.512581 2.915325 2.401501 1.403095 0.000000 16 H 2.225872 3.544022 3.809571 3.381078 2.140944 17 H 1.098006 2.182877 3.272846 3.462976 2.963968 18 H 1.095133 2.204685 3.328115 3.848821 3.393673 19 H 2.182882 1.098027 2.115138 2.964416 3.462765 20 H 2.204871 1.095096 2.158182 3.393263 3.848689 21 H 3.543882 2.226054 1.087480 2.140909 3.380966 22 H 4.001123 3.484341 2.152297 1.086673 2.159623 23 H 3.484237 4.000986 3.378233 2.159636 1.086673 16 17 18 19 20 16 H 0.000000 17 H 2.587282 0.000000 18 H 2.512527 1.747997 0.000000 19 H 4.224228 2.284264 2.902173 0.000000 20 H 4.216913 2.902509 2.350013 1.748022 0.000000 21 H 4.880455 4.224655 4.216245 2.588687 2.511579 22 H 4.264617 4.499020 4.929193 3.817272 4.296578 23 H 2.463946 3.816594 4.297070 4.498667 4.929109 21 22 23 21 H 0.000000 22 H 2.464039 0.000000 23 H 4.264590 2.482470 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 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 0.381440 0.696852 -1.056238 2 6 0 0.381418 -0.697084 -1.055267 3 6 0 1.509090 -1.140893 -0.206091 4 8 0 2.069646 0.001199 0.377743 5 6 0 1.507788 1.142602 -0.207125 6 1 0 0.003388 1.342385 -1.837480 7 1 0 0.006951 -1.343680 -1.837443 8 8 0 1.937959 -2.241216 0.016356 9 8 0 1.935693 2.243385 0.015002 10 6 0 -1.310061 -1.366147 0.294577 11 6 0 -2.396880 -0.777868 -0.582039 12 6 0 -2.397497 0.780319 -0.578162 13 6 0 -1.311207 1.364942 0.301327 14 6 0 -0.933951 0.698345 1.462575 15 6 0 -0.934055 -0.704746 1.459494 16 1 0 -1.157964 -2.440816 0.226786 17 1 0 -3.356293 -1.142260 -0.191703 18 1 0 -2.323264 -1.171069 -1.601495 19 1 0 -3.357287 1.141997 -0.186174 20 1 0 -2.323791 1.178936 -1.595466 21 1 0 -1.157709 2.439628 0.237275 22 1 0 -0.428277 1.236236 2.259962 23 1 0 -0.428647 -1.246229 2.254615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241275 0.8478314 0.6467715 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3987050621 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\Regio\ptfendoomats.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -612.683396375 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.81D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.66D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.87D-04. 54 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.05D-08 1.65D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.70D-12 3.28D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.92D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 110.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20130 -19.14548 -19.14539 -10.32363 -10.32357 Alpha occ. eigenvalues -- -10.23152 -10.23148 -10.22562 -10.22504 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12097 -1.05653 Alpha occ. eigenvalues -- -1.01836 -0.87277 -0.81557 -0.77179 -0.77022 Alpha occ. eigenvalues -- -0.68413 -0.64120 -0.62295 -0.61482 -0.57390 Alpha occ. eigenvalues -- -0.53481 -0.50386 -0.49402 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43823 -0.43493 -0.42616 Alpha occ. eigenvalues -- -0.42026 -0.39957 -0.38855 -0.38175 -0.36458 Alpha occ. eigenvalues -- -0.35777 -0.34492 -0.31580 -0.29678 -0.27218 Alpha occ. eigenvalues -- -0.26653 -0.24232 Alpha virt. eigenvalues -- -0.06769 -0.05258 0.01822 0.05337 0.05759 Alpha virt. eigenvalues -- 0.09715 0.10258 0.10576 0.12027 0.13758 Alpha virt. eigenvalues -- 0.14170 0.15265 0.16667 0.17509 0.17705 Alpha virt. eigenvalues -- 0.19839 0.21242 0.22068 0.22444 0.25427 Alpha virt. eigenvalues -- 0.27491 0.27658 0.30573 0.32447 0.38982 Alpha virt. eigenvalues -- 0.39924 0.42227 0.44300 0.45560 0.46119 Alpha virt. eigenvalues -- 0.48482 0.49904 0.52381 0.54083 0.54211 Alpha virt. eigenvalues -- 0.55882 0.56250 0.57123 0.59324 0.61787 Alpha virt. eigenvalues -- 0.62012 0.63280 0.64379 0.65599 0.67825 Alpha virt. eigenvalues -- 0.70068 0.71693 0.72991 0.75263 0.77416 Alpha virt. eigenvalues -- 0.77524 0.78678 0.81829 0.82097 0.82299 Alpha virt. eigenvalues -- 0.82949 0.83576 0.84460 0.85550 0.86020 Alpha virt. eigenvalues -- 0.86574 0.87608 0.89306 0.90775 0.92056 Alpha virt. eigenvalues -- 0.94367 0.94393 0.97257 0.99764 1.03108 Alpha virt. eigenvalues -- 1.04349 1.04434 1.07567 1.07801 1.08171 Alpha virt. eigenvalues -- 1.14944 1.15952 1.18255 1.19686 1.23772 Alpha virt. eigenvalues -- 1.24281 1.31787 1.35060 1.35637 1.37411 Alpha virt. eigenvalues -- 1.38516 1.40389 1.43688 1.45295 1.48600 Alpha virt. eigenvalues -- 1.50217 1.51630 1.52388 1.61587 1.63372 Alpha virt. eigenvalues -- 1.69142 1.71443 1.72024 1.73015 1.76301 Alpha virt. eigenvalues -- 1.77758 1.77918 1.79652 1.80458 1.82031 Alpha virt. eigenvalues -- 1.82446 1.84881 1.85995 1.86538 1.89848 Alpha virt. eigenvalues -- 1.92890 1.95318 1.96033 1.98632 2.01083 Alpha virt. eigenvalues -- 2.04058 2.05347 2.07182 2.08716 2.08817 Alpha virt. eigenvalues -- 2.13512 2.14466 2.22477 2.22568 2.26002 Alpha virt. eigenvalues -- 2.26704 2.29480 2.29546 2.31472 2.37119 Alpha virt. eigenvalues -- 2.37563 2.38765 2.41457 2.42273 2.46733 Alpha virt. eigenvalues -- 2.52140 2.58001 2.58155 2.62353 2.64352 Alpha virt. eigenvalues -- 2.65798 2.67081 2.67364 2.69209 2.69767 Alpha virt. eigenvalues -- 2.72643 2.81359 2.83415 2.89748 2.92083 Alpha virt. eigenvalues -- 2.99340 3.03254 3.08484 3.14583 3.23702 Alpha virt. eigenvalues -- 4.03890 4.09585 4.10953 4.17765 4.30278 Alpha virt. eigenvalues -- 4.34172 4.40768 4.41735 4.50917 4.54865 Alpha virt. eigenvalues -- 4.55477 4.74095 4.93956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.396956 0.368333 -0.030493 -0.099371 0.325661 0.356166 2 C 0.368333 5.397702 0.325102 -0.099448 -0.030410 -0.030421 3 C -0.030493 0.325102 4.306004 0.215720 -0.025554 0.003720 4 O -0.099371 -0.099448 0.215720 8.360617 0.215389 0.002655 5 C 0.325661 -0.030410 -0.025554 0.215389 4.305570 -0.026623 6 H 0.356166 -0.030421 0.003720 0.002655 -0.026623 0.527731 7 H -0.030334 0.356090 -0.026611 0.002653 0.003704 -0.002604 8 O 0.003665 -0.074190 0.610105 -0.065073 0.000060 -0.000034 9 O -0.074193 0.003666 0.000056 -0.065083 0.610210 0.000409 10 C -0.018798 0.101089 -0.005610 -0.002018 0.000236 0.000942 11 C -0.010408 -0.012887 0.000757 -0.000008 0.000133 -0.000390 12 C -0.012673 -0.010357 0.000134 -0.000007 0.000730 -0.003121 13 C 0.100521 -0.018625 0.000231 -0.002038 -0.005415 -0.009822 14 C -0.003663 -0.029970 -0.000924 0.003604 -0.002577 0.000290 15 C -0.030112 -0.003873 -0.002571 0.003579 -0.000897 0.000617 16 H 0.001431 -0.013711 -0.000216 0.000070 -0.000021 -0.000042 17 H 0.000188 0.002110 -0.000029 0.000000 0.000002 0.000014 18 H 0.001203 -0.005204 0.000256 0.000000 -0.000019 -0.000243 19 H 0.002100 0.000187 0.000002 0.000000 -0.000028 0.000062 20 H -0.005227 0.001196 -0.000020 0.000000 0.000256 0.004561 21 H -0.013611 0.001405 -0.000020 0.000071 -0.000198 -0.000232 22 H 0.000672 -0.000076 -0.000066 -0.000303 0.001538 -0.000072 23 H -0.000076 0.000660 0.001562 -0.000308 -0.000065 0.000007 7 8 9 10 11 12 1 C -0.030334 0.003665 -0.074193 -0.018798 -0.010408 -0.012673 2 C 0.356090 -0.074190 0.003666 0.101089 -0.012887 -0.010357 3 C -0.026611 0.610105 0.000056 -0.005610 0.000757 0.000134 4 O 0.002653 -0.065073 -0.065083 -0.002018 -0.000008 -0.000007 5 C 0.003704 0.000060 0.610210 0.000236 0.000133 0.000730 6 H -0.002604 -0.000034 0.000409 0.000942 -0.000390 -0.003121 7 H 0.527620 0.000427 -0.000034 -0.009987 -0.003175 -0.000388 8 O 0.000427 7.984565 -0.000027 -0.002579 0.000089 0.000000 9 O -0.000034 -0.000027 7.984637 0.000023 0.000000 0.000089 10 C -0.009987 -0.002579 0.000023 4.989607 0.372777 -0.031935 11 C -0.003175 0.000089 0.000000 0.372777 5.061551 0.327591 12 C -0.000388 0.000000 0.000089 -0.031935 0.327591 5.061437 13 C 0.000947 0.000023 -0.002616 -0.021655 -0.031973 0.372864 14 C 0.000620 0.000143 -0.002266 -0.042820 -0.028358 -0.031238 15 C 0.000297 -0.002281 0.000145 0.546144 -0.031223 -0.028373 16 H -0.000254 0.002772 0.000000 0.364731 -0.045625 0.004710 17 H 0.000061 -0.000001 0.000000 -0.035582 0.375146 -0.032106 18 H 0.004566 0.000004 0.000000 -0.033852 0.364429 -0.029488 19 H 0.000014 0.000000 -0.000001 0.001684 -0.032144 0.375117 20 H -0.000242 0.000000 0.000004 0.001400 -0.029473 0.364484 21 H -0.000042 0.000000 0.002786 0.000226 0.004711 -0.045636 22 H 0.000007 0.000002 0.000292 0.005499 -0.000087 0.005057 23 H -0.000073 0.000304 0.000002 -0.047025 0.005054 -0.000086 13 14 15 16 17 18 1 C 0.100521 -0.003663 -0.030112 0.001431 0.000188 0.001203 2 C -0.018625 -0.029970 -0.003873 -0.013711 0.002110 -0.005204 3 C 0.000231 -0.000924 -0.002571 -0.000216 -0.000029 0.000256 4 O -0.002038 0.003604 0.003579 0.000070 0.000000 0.000000 5 C -0.005415 -0.002577 -0.000897 -0.000021 0.000002 -0.000019 6 H -0.009822 0.000290 0.000617 -0.000042 0.000014 -0.000243 7 H 0.000947 0.000620 0.000297 -0.000254 0.000061 0.004566 8 O 0.000023 0.000143 -0.002281 0.002772 -0.000001 0.000004 9 O -0.002616 -0.002266 0.000145 0.000000 0.000000 0.000000 10 C -0.021655 -0.042820 0.546144 0.364731 -0.035582 -0.033852 11 C -0.031973 -0.028358 -0.031223 -0.045625 0.375146 0.364429 12 C 0.372864 -0.031238 -0.028373 0.004710 -0.032106 -0.029488 13 C 4.988910 0.546572 -0.042772 0.000228 0.001677 0.001403 14 C 0.546572 4.895594 0.512412 0.006672 0.001669 0.000743 15 C -0.042772 0.512412 4.896347 -0.038229 -0.005803 0.003598 16 H 0.000228 0.006672 -0.038229 0.559558 -0.000727 -0.001292 17 H 0.001677 0.001669 -0.005803 -0.000727 0.570666 -0.037916 18 H 0.001403 0.000743 0.003598 -0.001292 -0.037916 0.587098 19 H -0.035613 -0.005806 0.001669 -0.000094 -0.011440 0.004236 20 H -0.033840 0.003594 0.000743 -0.000143 0.004231 -0.009555 21 H 0.364734 -0.038222 0.006669 -0.000004 -0.000095 -0.000143 22 H -0.047018 0.372205 -0.045404 -0.000121 -0.000002 0.000013 23 H 0.005502 -0.045367 0.372191 -0.006573 -0.000088 -0.000151 19 20 21 22 23 1 C 0.002100 -0.005227 -0.013611 0.000672 -0.000076 2 C 0.000187 0.001196 0.001405 -0.000076 0.000660 3 C 0.000002 -0.000020 -0.000020 -0.000066 0.001562 4 O 0.000000 0.000000 0.000071 -0.000303 -0.000308 5 C -0.000028 0.000256 -0.000198 0.001538 -0.000065 6 H 0.000062 0.004561 -0.000232 -0.000072 0.000007 7 H 0.000014 -0.000242 -0.000042 0.000007 -0.000073 8 O 0.000000 0.000000 0.000000 0.000002 0.000304 9 O -0.000001 0.000004 0.002786 0.000292 0.000002 10 C 0.001684 0.001400 0.000226 0.005499 -0.047025 11 C -0.032144 -0.029473 0.004711 -0.000087 0.005054 12 C 0.375117 0.364484 -0.045636 0.005057 -0.000086 13 C -0.035613 -0.033840 0.364734 -0.047018 0.005502 14 C -0.005806 0.003594 -0.038222 0.372205 -0.045367 15 C 0.001669 0.000743 0.006669 -0.045404 0.372191 16 H -0.000094 -0.000143 -0.000004 -0.000121 -0.006573 17 H -0.011440 0.004231 -0.000095 -0.000002 -0.000088 18 H 0.004236 -0.009555 -0.000143 0.000013 -0.000151 19 H 0.570752 -0.037916 -0.000713 -0.000088 -0.000002 20 H -0.037916 0.587001 -0.001308 -0.000151 0.000012 21 H -0.000713 -0.001308 0.559368 -0.006577 -0.000121 22 H -0.000088 -0.000151 -0.006577 0.557717 -0.006170 23 H -0.000002 0.000012 -0.000121 -0.006170 0.557620 Mulliken charges: 1 1 C -0.227936 2 C -0.228366 3 C 0.628465 4 O -0.470702 5 C 0.628318 6 H 0.176432 7 H 0.176739 8 O -0.457973 9 O -0.458098 10 C -0.132497 11 C -0.286488 12 C -0.286806 13 C -0.132225 14 C -0.112907 15 C -0.112871 16 H 0.166880 17 H 0.168025 18 H 0.150315 19 H 0.168023 20 H 0.150393 21 H 0.166949 22 H 0.163135 23 H 0.163194 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051503 2 C -0.051627 3 C 0.628465 4 O -0.470702 5 C 0.628318 8 O -0.457973 9 O -0.458098 10 C 0.034382 11 C 0.031852 12 C 0.031610 13 C 0.034724 14 C 0.050228 15 C 0.050323 APT charges: 1 1 C -0.142733 2 C -0.139348 3 C 1.078881 4 O -0.752072 5 C 1.080533 6 H 0.043630 7 H 0.043349 8 O -0.706364 9 O -0.707010 10 C 0.113987 11 C 0.074979 12 C 0.074646 13 C 0.115414 14 C -0.096401 15 C -0.096159 16 H 0.003846 17 H -0.024403 18 H -0.020154 19 H -0.024452 20 H -0.020043 21 H 0.003832 22 H 0.047983 23 H 0.048058 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.099104 2 C -0.095998 3 C 1.078881 4 O -0.752072 5 C 1.080533 8 O -0.706364 9 O -0.707010 10 C 0.117833 11 C 0.030422 12 C 0.030151 13 C 0.119246 14 C -0.048418 15 C -0.048101 Electronic spatial extent (au): = 1919.7623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9143 Y= -0.0067 Z= -1.5504 Tot= 6.1141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1781 YY= -82.0840 ZZ= -69.1604 XY= -0.0086 XZ= -0.6960 YZ= 0.0091 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7040 YY= -4.6098 ZZ= 8.3138 XY= -0.0086 XZ= -0.6960 YZ= 0.0091 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7815 YYY= -0.0556 ZZZ= 1.7558 XYY= -27.6197 XXY= 0.0230 XXZ= -9.5723 XZZ= 7.9226 YZZ= -0.0039 YYZ= -0.9966 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.6225 YYYY= -846.8965 ZZZZ= -371.7095 XXXY= 0.0378 XXXZ= -3.5559 YYYX= -0.0792 YYYZ= 0.0529 ZZZX= 14.3513 ZZZY= -0.0063 XXYY= -393.4475 XXZZ= -282.7623 YYZZ= -183.1993 XXYZ= 0.0324 YYXZ= 1.2282 ZZXY= -0.0235 N-N= 8.133987050621D+02 E-N=-3.054168528978D+03 KE= 6.071010757672D+02 Exact polarizability: 116.700 0.019 120.925 -1.900 -0.012 93.068 Approx polarizability: 182.062 0.109 232.646 -16.771 -0.099 170.722 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -447.5171 -14.5044 0.0009 0.0012 0.0012 3.8640 Low frequencies --- 11.1505 59.5742 118.3854 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2406862 23.7580175 7.2775934 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 -- -447.5165 59.5609 118.3644 Red. masses -- 7.5723 4.5313 6.0156 Frc consts -- 0.8935 0.0095 0.0497 IR Inten -- 1.4199 1.2840 0.2332 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.08 -0.25 -0.01 -0.05 -0.04 0.04 0.15 0.02 2 6 0.27 0.08 -0.25 0.01 -0.05 0.04 -0.04 0.15 -0.02 3 6 0.04 0.01 -0.02 0.01 0.03 0.10 -0.10 0.05 0.02 4 8 0.01 0.00 0.03 0.00 0.07 0.00 0.00 0.00 0.00 5 6 0.04 -0.01 -0.02 -0.01 0.03 -0.10 0.10 0.05 -0.02 6 1 -0.13 0.07 0.08 -0.08 -0.10 -0.04 0.03 0.20 0.07 7 1 -0.13 -0.08 0.09 0.08 -0.10 0.04 -0.03 0.20 -0.07 8 8 -0.01 0.00 0.01 0.00 0.04 0.20 -0.28 0.00 0.10 9 8 -0.01 0.00 0.01 0.00 0.04 -0.20 0.28 0.00 -0.10 10 6 -0.28 -0.09 0.24 -0.05 -0.02 -0.15 0.18 -0.02 -0.08 11 6 -0.01 0.00 0.01 0.01 0.11 -0.12 0.04 -0.12 0.03 12 6 -0.01 0.00 0.01 -0.01 0.11 0.12 -0.04 -0.12 -0.03 13 6 -0.28 0.09 0.24 0.05 -0.03 0.15 -0.18 -0.02 0.08 14 6 -0.01 0.06 -0.02 0.04 -0.16 0.07 -0.10 -0.04 0.04 15 6 -0.01 -0.06 -0.02 -0.04 -0.16 -0.07 0.10 -0.04 -0.04 16 1 -0.16 -0.07 0.14 -0.12 -0.03 -0.23 0.32 0.00 -0.13 17 1 -0.10 0.02 -0.17 -0.02 0.04 -0.25 0.11 -0.16 0.17 18 1 0.13 -0.01 0.02 0.08 0.27 -0.18 -0.07 -0.15 0.03 19 1 -0.10 -0.02 -0.17 0.02 0.04 0.25 -0.11 -0.16 -0.17 20 1 0.13 0.01 0.02 -0.08 0.27 0.18 0.07 -0.15 -0.03 21 1 -0.16 0.07 0.14 0.12 -0.03 0.23 -0.32 0.00 0.14 22 1 0.23 -0.01 -0.12 0.09 -0.27 0.11 -0.19 -0.01 0.08 23 1 0.23 0.01 -0.12 -0.09 -0.27 -0.11 0.19 -0.01 -0.08 4 5 6 A A A Frequencies -- 126.1525 164.5451 175.4375 Red. masses -- 6.9811 4.9226 15.1574 Frc consts -- 0.0655 0.0785 0.2749 IR Inten -- 4.0336 0.0027 2.3942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.17 -0.05 0.10 0.08 0.00 0.00 -0.03 2 6 -0.03 0.00 0.17 0.05 0.10 -0.08 0.00 0.00 -0.03 3 6 0.12 0.01 -0.01 -0.04 0.07 -0.02 -0.08 0.02 0.06 4 8 0.20 0.00 -0.08 0.00 0.07 0.00 -0.53 0.00 0.55 5 6 0.11 -0.01 -0.01 0.04 0.07 0.02 -0.07 -0.02 0.06 6 1 -0.06 -0.01 0.17 0.02 0.13 0.06 0.09 -0.02 -0.09 7 1 -0.06 0.01 0.17 -0.02 0.13 -0.06 0.09 0.02 -0.09 8 8 0.21 0.01 -0.15 -0.08 0.07 0.03 0.26 0.08 -0.30 9 8 0.21 -0.01 -0.15 0.08 0.07 -0.03 0.27 -0.08 -0.31 10 6 -0.14 0.00 0.06 -0.23 -0.14 0.12 0.01 0.00 0.00 11 6 -0.04 0.00 -0.07 -0.14 -0.05 0.08 0.00 0.00 0.02 12 6 -0.04 0.00 -0.06 0.14 -0.05 -0.08 0.00 0.00 0.02 13 6 -0.14 0.00 0.05 0.23 -0.13 -0.12 0.02 0.00 0.00 14 6 -0.26 0.00 0.09 0.07 -0.11 -0.04 0.05 0.00 -0.01 15 6 -0.27 0.00 0.09 -0.07 -0.11 0.04 0.05 0.00 -0.01 16 1 -0.15 -0.01 0.08 -0.25 -0.14 0.09 -0.01 -0.01 0.01 17 1 -0.09 0.00 -0.17 -0.19 0.16 0.15 0.01 0.00 0.04 18 1 0.06 0.00 -0.06 -0.23 -0.18 0.13 -0.02 0.00 0.02 19 1 -0.09 0.00 -0.16 0.19 0.16 -0.15 0.01 0.00 0.04 20 1 0.06 0.00 -0.06 0.23 -0.18 -0.13 -0.01 0.00 0.02 21 1 -0.15 0.01 0.08 0.25 -0.14 -0.10 -0.01 0.01 0.01 22 1 -0.36 0.00 0.15 0.11 -0.13 -0.05 0.07 0.00 -0.02 23 1 -0.37 0.00 0.16 -0.11 -0.13 0.05 0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 208.7378 242.4936 365.2136 Red. masses -- 1.9723 3.9041 3.2810 Frc consts -- 0.0506 0.1353 0.2578 IR Inten -- 1.0749 2.7906 0.1403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.03 0.01 0.04 0.09 0.01 -0.15 2 6 0.02 0.03 -0.03 0.03 -0.01 0.04 0.09 -0.01 -0.15 3 6 -0.02 0.01 -0.02 0.06 0.00 0.04 0.03 0.00 -0.05 4 8 0.00 0.00 0.00 0.07 0.00 0.02 -0.05 0.00 -0.02 5 6 0.02 0.01 0.02 0.06 0.00 0.04 0.03 0.00 -0.05 6 1 0.01 0.04 0.02 0.07 -0.01 0.00 0.11 0.00 -0.18 7 1 -0.01 0.04 -0.02 0.08 0.01 0.00 0.11 0.00 -0.18 8 8 -0.05 0.00 0.00 0.10 0.02 0.06 0.04 0.02 0.06 9 8 0.05 0.00 0.00 0.10 -0.02 0.06 0.04 -0.02 0.06 10 6 -0.05 -0.02 0.07 -0.08 0.01 -0.10 0.10 0.02 -0.05 11 6 0.09 -0.05 -0.11 -0.23 0.00 0.08 -0.03 0.00 0.11 12 6 -0.09 -0.05 0.11 -0.23 0.00 0.08 -0.03 0.00 0.11 13 6 0.05 -0.02 -0.07 -0.08 -0.01 -0.10 0.10 -0.02 -0.05 14 6 0.05 0.04 -0.04 0.07 0.00 -0.15 -0.17 0.00 0.06 15 6 -0.05 0.04 0.04 0.07 0.00 -0.15 -0.17 0.00 0.06 16 1 -0.03 -0.02 0.13 -0.10 0.00 -0.12 0.17 0.03 -0.08 17 1 0.03 -0.22 -0.42 -0.15 -0.02 0.25 0.04 0.00 0.30 18 1 0.40 0.09 -0.14 -0.40 0.00 0.06 -0.23 0.00 0.09 19 1 -0.03 -0.22 0.42 -0.15 0.02 0.25 0.04 -0.01 0.31 20 1 -0.40 0.09 0.14 -0.40 0.00 0.06 -0.23 0.00 0.09 21 1 0.03 -0.02 -0.13 -0.10 0.00 -0.12 0.17 -0.03 -0.08 22 1 0.11 0.05 -0.08 0.20 0.00 -0.23 -0.36 -0.01 0.19 23 1 -0.11 0.05 0.08 0.20 0.00 -0.23 -0.36 0.01 0.19 10 11 12 A A A Frequencies -- 409.1019 414.8169 537.6229 Red. masses -- 9.1761 6.2845 4.5777 Frc consts -- 0.9048 0.6371 0.7796 IR Inten -- 7.9879 1.1002 0.4776 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.02 0.07 -0.25 0.03 0.29 -0.02 -0.02 -0.01 2 6 0.18 0.02 0.08 0.25 0.03 -0.29 0.02 -0.02 0.01 3 6 0.08 -0.02 0.09 0.12 -0.07 -0.13 0.01 0.02 0.00 4 8 0.20 0.00 0.24 0.00 -0.06 0.00 0.00 0.03 0.00 5 6 0.08 0.02 0.09 -0.12 -0.07 0.13 -0.01 0.02 0.00 6 1 0.27 0.01 0.06 -0.20 0.14 0.36 -0.04 -0.04 -0.02 7 1 0.26 -0.01 0.07 0.20 0.14 -0.36 0.04 -0.04 0.02 8 8 -0.25 -0.22 -0.24 0.03 -0.06 0.14 -0.03 0.00 -0.02 9 8 -0.25 0.22 -0.24 -0.03 -0.06 -0.14 0.03 0.00 0.02 10 6 0.05 0.00 -0.06 0.02 0.02 0.03 0.13 -0.03 0.09 11 6 -0.05 0.00 0.07 0.04 0.08 0.03 0.15 0.16 0.11 12 6 -0.05 0.00 0.07 -0.04 0.08 -0.02 -0.15 0.16 -0.11 13 6 0.05 0.00 -0.06 -0.02 0.02 -0.03 -0.13 -0.03 -0.09 14 6 -0.06 0.00 -0.02 -0.11 0.02 0.03 0.06 -0.16 -0.20 15 6 -0.07 0.00 -0.02 0.11 0.02 -0.03 -0.06 -0.16 0.20 16 1 0.12 0.02 -0.11 0.05 0.03 -0.04 -0.06 -0.05 -0.08 17 1 0.02 0.00 0.23 0.04 0.07 0.04 0.21 0.10 0.18 18 1 -0.20 0.00 0.05 0.02 0.06 0.03 0.11 0.10 0.13 19 1 0.02 0.00 0.23 -0.04 0.07 -0.03 -0.21 0.10 -0.18 20 1 -0.20 0.00 0.05 -0.02 0.06 -0.03 -0.11 0.10 -0.13 21 1 0.12 -0.02 -0.11 -0.04 0.03 0.04 0.06 -0.05 0.08 22 1 -0.10 -0.02 0.01 -0.23 0.07 0.08 0.23 -0.06 -0.38 23 1 -0.10 0.01 0.01 0.23 0.07 -0.07 -0.23 -0.06 0.38 13 14 15 A A A Frequencies -- 552.2550 593.1950 600.6914 Red. masses -- 3.0936 6.0107 4.7778 Frc consts -- 0.5559 1.2461 1.0157 IR Inten -- 0.4151 0.1661 5.9022 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.06 0.05 0.03 -0.04 0.20 0.12 0.02 2 6 -0.02 0.04 -0.06 0.04 -0.02 -0.05 -0.20 0.12 -0.02 3 6 0.01 -0.03 -0.05 0.05 -0.08 -0.05 -0.15 -0.11 -0.08 4 8 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 -0.13 0.00 5 6 -0.01 -0.03 0.05 0.05 0.08 -0.05 0.15 -0.11 0.08 6 1 0.00 0.15 0.16 0.12 -0.03 -0.13 0.40 0.33 0.10 7 1 0.00 0.15 -0.16 0.10 0.05 -0.14 -0.40 0.33 -0.09 8 8 0.04 0.00 0.05 0.01 -0.09 0.02 0.15 0.06 0.10 9 8 -0.04 0.00 -0.05 0.01 0.10 0.02 -0.15 0.05 -0.11 10 6 0.07 0.05 -0.10 -0.02 0.31 0.01 -0.01 -0.03 0.06 11 6 -0.02 -0.08 -0.02 -0.15 0.06 -0.13 0.03 0.03 0.02 12 6 0.02 -0.07 0.02 -0.16 -0.06 -0.13 -0.02 0.04 -0.01 13 6 -0.07 0.05 0.10 -0.02 -0.31 0.01 0.01 -0.02 -0.06 14 6 0.23 0.04 -0.03 0.10 -0.03 0.21 -0.08 -0.05 -0.03 15 6 -0.23 0.04 0.03 0.10 0.03 0.21 0.08 -0.05 0.03 16 1 0.05 0.04 0.02 -0.12 0.30 0.01 0.01 -0.02 -0.04 17 1 0.06 -0.06 0.19 -0.13 -0.11 -0.21 -0.01 0.01 -0.12 18 1 -0.21 -0.09 -0.03 0.08 -0.04 -0.07 0.15 0.05 0.02 19 1 -0.06 -0.06 -0.19 -0.13 0.11 -0.21 0.02 0.00 0.12 20 1 0.21 -0.09 0.03 0.08 0.04 -0.07 -0.15 0.05 -0.02 21 1 -0.05 0.04 -0.02 -0.12 -0.30 0.01 0.00 -0.01 0.04 22 1 0.48 -0.04 -0.13 0.05 0.21 0.07 -0.17 0.00 -0.01 23 1 -0.48 -0.04 0.13 0.06 -0.21 0.07 0.17 0.01 0.01 16 17 18 A A A Frequencies -- 625.2554 717.8200 730.8789 Red. masses -- 9.3306 8.0395 4.1351 Frc consts -- 2.1492 2.4407 1.3014 IR Inten -- 3.6208 22.4597 17.3626 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.07 -0.14 0.35 -0.14 0.04 0.01 -0.06 2 6 0.01 0.04 -0.07 0.14 0.35 0.14 0.04 -0.01 -0.06 3 6 -0.04 0.33 0.08 0.11 -0.04 0.27 -0.21 -0.06 0.23 4 8 0.22 0.00 0.09 0.00 -0.10 0.00 0.06 0.00 -0.15 5 6 -0.04 -0.33 0.08 -0.12 -0.04 -0.27 -0.22 0.06 0.24 6 1 0.26 0.22 0.04 0.01 0.29 -0.28 0.44 -0.04 -0.30 7 1 0.27 -0.23 0.04 -0.01 0.29 0.28 0.43 0.04 -0.30 8 8 -0.10 0.35 -0.07 0.10 -0.18 0.00 0.07 -0.02 -0.05 9 8 -0.10 -0.35 -0.07 -0.10 -0.18 0.00 0.07 0.02 -0.05 10 6 0.02 0.14 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 11 6 -0.05 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 0.00 12 6 -0.05 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 0.00 13 6 0.02 -0.14 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 14 6 0.02 0.00 0.08 0.02 -0.03 -0.02 0.03 0.00 0.00 15 6 0.02 0.00 0.08 -0.02 -0.03 0.03 0.03 0.00 0.00 16 1 0.11 0.16 -0.09 0.12 0.03 -0.11 -0.15 -0.03 0.09 17 1 -0.02 -0.04 -0.02 -0.02 0.00 -0.02 0.01 0.02 0.03 18 1 0.00 -0.03 -0.02 0.04 -0.02 0.03 -0.01 -0.01 0.01 19 1 -0.03 0.04 -0.02 0.02 0.00 0.02 0.01 -0.02 0.03 20 1 0.00 0.03 -0.02 -0.04 -0.02 -0.03 -0.01 0.01 0.01 21 1 0.11 -0.16 -0.09 -0.12 0.03 0.11 -0.15 0.03 0.09 22 1 0.06 0.09 0.00 0.03 -0.03 -0.03 -0.19 0.04 0.11 23 1 0.06 -0.09 0.00 -0.02 -0.03 0.03 -0.19 -0.04 0.11 19 20 21 A A A Frequencies -- 747.0193 759.7983 814.4805 Red. masses -- 1.2768 8.4056 1.2313 Frc consts -- 0.4198 2.8590 0.4813 IR Inten -- 15.6315 1.8961 30.6437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.13 0.05 -0.21 -0.02 0.02 0.01 2 6 -0.01 -0.02 0.00 -0.13 0.05 0.21 -0.02 -0.02 0.01 3 6 0.04 0.02 -0.04 0.38 0.06 -0.32 0.02 0.01 -0.02 4 8 0.01 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.01 5 6 0.04 -0.02 -0.04 -0.37 0.05 0.32 0.02 -0.01 -0.02 6 1 0.14 -0.01 -0.11 0.28 0.11 -0.23 0.35 -0.10 -0.28 7 1 0.14 0.01 -0.11 -0.28 0.11 0.23 0.34 0.10 -0.27 8 8 -0.02 0.01 0.01 -0.08 -0.06 0.09 -0.01 0.00 0.00 9 8 -0.02 -0.01 0.01 0.07 -0.06 -0.09 -0.01 0.00 0.00 10 6 -0.01 -0.03 0.00 -0.02 0.00 0.02 0.01 -0.05 0.01 11 6 -0.01 0.02 0.00 -0.04 0.00 0.00 -0.05 -0.03 0.04 12 6 0.00 -0.02 0.00 0.04 0.00 0.00 -0.05 0.03 0.04 13 6 -0.01 0.03 0.00 0.02 0.00 -0.02 0.01 0.05 0.01 14 6 0.06 -0.01 -0.02 0.00 -0.02 -0.02 -0.02 0.00 0.02 15 6 0.06 0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 0.01 16 1 -0.39 -0.10 0.25 -0.01 0.00 -0.01 0.09 -0.04 -0.01 17 1 0.01 0.01 0.02 -0.08 0.01 -0.10 -0.11 -0.21 -0.29 18 1 -0.03 0.01 0.00 0.06 0.01 0.00 0.26 0.20 -0.02 19 1 0.01 0.00 0.02 0.08 0.01 0.10 -0.11 0.22 -0.29 20 1 -0.03 -0.01 0.00 -0.06 0.01 0.00 0.27 -0.20 -0.02 21 1 -0.40 0.11 0.25 0.00 0.00 0.01 0.10 0.04 -0.02 22 1 -0.41 0.06 0.23 -0.07 0.00 0.01 0.13 -0.08 -0.03 23 1 -0.41 -0.06 0.23 0.06 0.00 0.00 0.13 0.08 -0.03 22 23 24 A A A Frequencies -- 838.7284 847.3892 863.7855 Red. masses -- 2.7160 1.5553 1.3058 Frc consts -- 1.1257 0.6580 0.5740 IR Inten -- 0.6524 0.5649 20.7508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.03 -0.02 -0.02 0.01 0.03 2 6 0.01 0.00 0.00 -0.01 0.03 0.02 -0.02 -0.01 0.03 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.03 4 8 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.03 6 1 -0.08 0.04 0.08 0.00 0.04 0.00 0.34 -0.13 -0.28 7 1 -0.08 -0.04 0.08 0.00 0.04 0.00 0.33 0.13 -0.27 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 -0.05 0.11 -0.05 0.02 -0.07 -0.02 -0.05 0.02 0.01 11 6 0.08 0.16 0.14 0.07 0.02 0.00 0.07 0.03 -0.01 12 6 0.08 -0.16 0.14 -0.07 0.02 0.00 0.07 -0.03 -0.01 13 6 -0.05 -0.11 -0.05 -0.02 -0.07 0.02 -0.05 -0.02 0.01 14 6 -0.04 -0.01 -0.07 -0.04 0.04 0.09 -0.04 -0.01 0.01 15 6 -0.04 0.01 -0.07 0.05 0.04 -0.09 -0.04 0.01 0.01 16 1 -0.26 0.09 -0.13 -0.46 -0.16 0.33 -0.14 0.01 0.03 17 1 0.06 -0.09 -0.14 0.14 0.02 0.16 0.07 0.25 0.20 18 1 0.32 0.40 0.07 -0.11 0.01 -0.01 -0.14 -0.17 0.06 19 1 0.06 0.09 -0.14 -0.14 0.01 -0.16 0.07 -0.25 0.20 20 1 0.32 -0.40 0.07 0.10 0.01 0.01 -0.14 0.17 0.06 21 1 -0.27 -0.09 -0.12 0.46 -0.16 -0.33 -0.14 -0.01 0.03 22 1 -0.05 0.04 -0.10 0.25 -0.02 -0.05 0.27 -0.03 -0.17 23 1 -0.05 -0.04 -0.10 -0.26 -0.02 0.06 0.27 0.03 -0.17 25 26 27 A A A Frequencies -- 893.8134 902.6213 915.5342 Red. masses -- 8.3296 3.5722 2.5933 Frc consts -- 3.9207 1.7147 1.2807 IR Inten -- 4.6256 135.6502 13.3449 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.03 0.28 -0.01 0.02 0.03 0.06 0.01 0.01 2 6 0.31 0.04 0.28 0.00 0.02 -0.03 -0.06 0.01 -0.01 3 6 -0.01 0.08 -0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 4 8 -0.33 0.01 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 5 6 -0.01 -0.08 -0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 6 1 0.31 -0.15 0.21 0.48 -0.02 -0.25 -0.17 0.19 0.29 7 1 0.28 0.14 0.23 -0.49 -0.03 0.25 0.18 0.19 -0.29 8 8 -0.07 0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 -0.01 9 8 -0.07 -0.09 -0.03 -0.01 -0.09 0.00 -0.01 -0.06 0.01 10 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.08 -0.10 0.01 11 6 -0.03 -0.01 0.00 0.07 -0.02 0.02 -0.11 0.03 -0.07 12 6 -0.04 0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 13 6 0.00 0.00 0.00 0.05 0.06 0.01 -0.08 -0.10 -0.01 14 6 0.03 0.01 -0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 15 6 0.02 -0.01 -0.02 -0.02 -0.01 -0.04 0.03 0.03 0.05 16 1 0.06 0.02 -0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 17 1 0.00 -0.08 0.01 0.14 -0.10 0.13 -0.18 0.16 -0.14 18 1 -0.01 0.02 -0.01 0.02 -0.12 0.06 -0.14 0.21 -0.14 19 1 -0.01 0.08 0.00 -0.14 -0.10 -0.13 0.18 0.16 0.14 20 1 -0.01 -0.03 -0.01 -0.01 -0.12 -0.06 0.14 0.21 0.14 21 1 0.06 -0.01 -0.04 0.02 0.07 0.09 -0.10 -0.11 -0.11 22 1 -0.16 0.04 0.08 0.01 -0.12 0.12 0.02 0.21 -0.21 23 1 -0.17 -0.05 0.08 -0.01 -0.12 -0.12 -0.02 0.21 0.21 28 29 30 A A A Frequencies -- 939.1611 983.4818 989.0299 Red. masses -- 1.4645 1.7886 1.2805 Frc consts -- 0.7611 1.0193 0.7380 IR Inten -- 0.2850 5.7720 4.2355 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.01 0.02 0.00 -0.02 0.02 0.02 -0.01 2 6 -0.06 -0.01 0.01 -0.02 0.00 0.02 0.02 -0.02 -0.01 3 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 4 8 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.38 0.19 0.38 -0.10 0.07 0.09 -0.03 0.17 0.14 7 1 0.39 0.19 -0.38 0.10 0.06 -0.09 -0.04 -0.18 0.15 8 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.08 -0.01 0.00 -0.09 0.00 0.07 0.02 -0.01 11 6 0.02 -0.03 0.05 0.07 0.03 0.02 -0.02 -0.04 0.00 12 6 -0.02 -0.03 -0.05 -0.07 0.04 -0.02 -0.02 0.04 0.00 13 6 0.03 0.08 0.01 0.00 -0.09 0.00 0.07 -0.02 -0.01 14 6 -0.01 -0.03 0.00 0.13 0.04 0.02 -0.06 -0.03 0.00 15 6 0.01 -0.03 0.00 -0.14 0.04 -0.02 -0.05 0.03 0.00 16 1 -0.25 0.05 0.01 0.04 -0.09 0.04 -0.35 -0.07 0.41 17 1 0.01 -0.10 -0.04 0.09 0.06 0.08 0.04 -0.17 0.01 18 1 0.20 -0.12 0.10 -0.04 0.04 0.01 0.01 0.01 -0.02 19 1 -0.01 -0.11 0.04 -0.09 0.07 -0.08 0.04 0.17 0.01 20 1 -0.20 -0.12 -0.10 0.04 0.04 -0.01 0.01 -0.01 -0.02 21 1 0.24 0.05 -0.01 -0.06 -0.08 -0.02 -0.35 0.07 0.41 22 1 -0.04 -0.09 0.06 -0.50 0.12 0.36 0.29 -0.11 -0.16 23 1 0.04 -0.09 -0.06 0.52 0.12 -0.37 0.26 0.10 -0.15 31 32 33 A A A Frequencies -- 1024.5120 1029.1433 1053.1610 Red. masses -- 1.6601 2.6725 1.8116 Frc consts -- 1.0266 1.6677 1.1838 IR Inten -- 1.6950 2.4746 7.7342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 0.04 2 6 0.03 0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.05 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 4 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 6 1 0.10 -0.04 -0.10 -0.01 0.15 0.11 0.26 -0.01 -0.10 7 1 -0.10 -0.05 0.11 -0.01 -0.15 0.11 -0.26 -0.03 0.11 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 0.07 -0.02 0.05 -0.13 -0.04 0.08 -0.02 -0.05 11 6 -0.04 -0.03 -0.08 -0.04 0.15 -0.05 -0.07 0.01 0.13 12 6 0.04 -0.03 0.08 -0.04 -0.15 -0.05 0.07 0.01 -0.13 13 6 -0.04 0.07 0.02 0.05 0.13 -0.04 -0.08 -0.02 0.05 14 6 0.00 -0.05 -0.10 0.01 0.10 0.13 0.05 0.00 0.03 15 6 0.00 -0.05 0.10 0.01 -0.10 0.13 -0.05 0.00 -0.03 16 1 -0.44 -0.02 0.27 -0.25 -0.17 -0.24 -0.21 -0.07 0.16 17 1 0.02 -0.03 0.07 -0.03 0.17 -0.03 -0.22 -0.07 -0.32 18 1 -0.16 -0.02 -0.10 -0.21 0.31 -0.13 0.35 0.13 0.11 19 1 -0.02 -0.02 -0.07 -0.04 -0.17 -0.03 0.22 -0.07 0.32 20 1 0.16 -0.02 0.10 -0.20 -0.31 -0.13 -0.35 0.13 -0.11 21 1 0.43 -0.02 -0.26 -0.25 0.17 -0.23 0.21 -0.07 -0.16 22 1 -0.37 0.05 0.07 0.23 0.06 0.04 -0.02 0.00 0.07 23 1 0.37 0.05 -0.07 0.23 -0.06 0.04 0.02 0.01 -0.07 34 35 36 A A A Frequencies -- 1063.1484 1084.1054 1114.5691 Red. masses -- 1.2494 2.4700 1.7507 Frc consts -- 0.8321 1.7103 1.2814 IR Inten -- 6.4555 35.4393 0.7784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.02 0.09 -0.07 0.11 0.00 0.00 0.00 2 6 -0.03 -0.07 -0.02 -0.09 -0.07 -0.11 0.00 0.00 0.00 3 6 0.03 0.01 0.01 0.11 0.09 0.13 0.00 0.00 0.00 4 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 5 6 0.03 -0.01 0.01 -0.11 0.09 -0.13 0.00 0.00 0.00 6 1 0.30 0.56 0.21 0.54 0.28 0.18 0.00 0.02 0.01 7 1 0.31 -0.56 0.21 -0.54 0.28 -0.18 0.00 -0.02 0.01 8 8 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 9 8 0.00 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 10 6 -0.04 0.00 0.01 -0.03 0.00 0.02 -0.04 -0.01 -0.07 11 6 0.01 -0.01 0.01 0.04 0.00 -0.03 0.04 -0.11 0.03 12 6 0.01 0.01 0.01 -0.04 0.00 0.03 0.04 0.11 0.03 13 6 -0.04 0.00 0.00 0.03 0.00 -0.02 -0.04 0.01 -0.07 14 6 0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.01 0.10 0.05 15 6 0.01 0.02 -0.01 0.01 0.00 0.01 0.01 -0.10 0.05 16 1 0.12 0.03 -0.09 0.05 0.02 -0.04 -0.26 -0.03 -0.24 17 1 -0.03 0.08 0.00 0.07 0.02 0.08 0.10 -0.27 0.06 18 1 0.03 -0.07 0.03 -0.10 -0.04 -0.03 0.11 -0.16 0.05 19 1 -0.03 -0.08 -0.01 -0.07 0.02 -0.08 0.10 0.27 0.06 20 1 0.04 0.06 0.04 0.10 -0.04 0.03 0.11 0.16 0.05 21 1 0.11 -0.03 -0.08 -0.05 0.02 0.04 -0.26 0.03 -0.24 22 1 -0.05 -0.02 0.03 -0.01 -0.01 -0.01 -0.03 0.44 -0.14 23 1 -0.05 0.02 0.03 0.01 -0.01 0.01 -0.03 -0.44 -0.15 37 38 39 A A A Frequencies -- 1187.0439 1192.4097 1236.3984 Red. masses -- 1.1896 1.0423 1.1243 Frc consts -- 0.9876 0.8732 1.0126 IR Inten -- 1.0488 2.0894 19.0342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 6 1 0.03 -0.01 -0.03 0.06 0.02 -0.01 -0.08 -0.04 0.00 7 1 -0.03 -0.01 0.03 0.06 -0.02 -0.01 -0.08 0.04 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.04 -0.06 0.00 0.00 0.02 0.04 -0.01 -0.03 11 6 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.04 12 6 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.04 13 6 0.03 -0.04 0.06 0.00 0.00 0.02 0.04 0.01 -0.03 14 6 -0.01 0.04 -0.03 -0.01 0.02 -0.01 -0.01 0.02 0.00 15 6 0.01 0.04 0.03 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 16 1 -0.28 -0.05 -0.47 0.24 0.02 0.31 -0.02 -0.03 0.12 17 1 0.04 -0.11 0.01 0.03 0.00 0.03 -0.29 0.43 -0.24 18 1 0.03 -0.06 0.03 -0.15 0.27 -0.12 0.18 -0.23 0.14 19 1 -0.04 -0.11 -0.01 0.03 0.00 0.03 -0.29 -0.43 -0.24 20 1 -0.03 -0.05 -0.03 -0.15 -0.27 -0.12 0.18 0.23 0.14 21 1 0.28 -0.05 0.46 0.25 -0.02 0.32 -0.02 0.03 0.12 22 1 -0.07 0.35 -0.21 -0.08 0.41 -0.23 -0.02 0.18 -0.10 23 1 0.07 0.36 0.21 -0.07 -0.40 -0.23 -0.02 -0.18 -0.10 40 41 42 A A A Frequencies -- 1266.9473 1291.2685 1318.7836 Red. masses -- 7.5852 1.0896 1.9933 Frc consts -- 7.1736 1.0704 2.0426 IR Inten -- 254.5132 1.4066 3.5536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.07 -0.10 0.00 0.00 0.01 0.02 0.04 -0.01 2 6 -0.14 0.07 -0.10 0.00 0.00 -0.01 0.02 -0.04 -0.01 3 6 0.31 0.18 0.28 0.00 0.00 0.00 0.01 0.01 0.02 4 8 -0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.31 -0.18 0.28 0.00 0.00 0.00 0.01 -0.01 0.02 6 1 -0.20 -0.24 -0.22 0.00 -0.04 -0.03 -0.13 -0.06 -0.02 7 1 -0.20 0.24 -0.22 0.00 -0.04 0.03 -0.13 0.06 -0.02 8 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 9 8 -0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 6 0.01 0.01 0.03 0.02 0.00 -0.02 -0.07 0.02 -0.08 11 6 0.00 0.01 -0.02 0.04 -0.01 -0.04 0.06 -0.13 0.04 12 6 0.00 -0.01 -0.02 -0.04 -0.01 0.04 0.06 0.12 0.04 13 6 0.01 -0.01 0.03 -0.02 0.00 0.02 -0.07 -0.02 -0.08 14 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.06 0.06 15 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.03 0.06 0.06 16 1 -0.03 0.01 -0.08 -0.03 -0.01 -0.02 -0.03 0.01 0.03 17 1 0.11 -0.18 0.09 -0.18 0.49 -0.12 -0.16 0.29 -0.13 18 1 -0.03 0.02 -0.03 0.11 -0.42 0.12 -0.24 0.42 -0.19 19 1 0.11 0.18 0.09 0.18 0.48 0.13 -0.16 -0.28 -0.13 20 1 -0.03 -0.02 -0.03 -0.11 -0.42 -0.13 -0.24 -0.42 -0.20 21 1 -0.03 -0.01 -0.08 0.03 -0.01 0.02 -0.04 -0.01 0.03 22 1 0.02 -0.09 0.04 0.01 0.03 -0.02 0.05 -0.15 0.12 23 1 0.02 0.09 0.04 -0.01 0.03 0.02 0.05 0.15 0.12 43 44 45 A A A Frequencies -- 1340.4154 1371.6093 1407.2266 Red. masses -- 1.8398 1.3196 1.5851 Frc consts -- 1.9476 1.4627 1.8494 IR Inten -- 0.5826 0.4859 2.6855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 -0.12 0.01 0.00 0.01 0.01 0.00 0.01 2 6 0.12 -0.07 0.12 -0.01 0.00 -0.01 -0.01 0.00 -0.01 3 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.26 0.58 0.22 0.00 -0.02 -0.01 -0.02 -0.03 -0.01 7 1 -0.26 0.58 -0.23 0.00 -0.02 0.01 0.02 -0.03 0.01 8 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 0.07 -0.04 0.08 11 6 -0.01 0.01 -0.01 -0.05 0.08 -0.04 -0.07 0.05 -0.06 12 6 0.01 0.01 0.01 0.05 0.08 0.04 0.07 0.05 0.06 13 6 -0.01 0.00 0.00 0.02 -0.01 0.03 -0.07 -0.04 -0.08 14 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 0.06 -0.01 15 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.06 0.01 16 1 -0.01 0.00 0.00 0.18 -0.01 0.27 -0.18 -0.05 -0.32 17 1 -0.02 0.02 -0.01 0.15 -0.29 0.11 0.08 -0.19 0.09 18 1 0.03 -0.08 0.03 0.19 -0.35 0.15 0.12 -0.23 0.06 19 1 0.02 0.01 0.01 -0.15 -0.29 -0.11 -0.08 -0.19 -0.09 20 1 -0.03 -0.08 -0.03 -0.19 -0.35 -0.15 -0.12 -0.24 -0.06 21 1 0.01 0.00 0.00 -0.18 -0.01 -0.27 0.18 -0.05 0.31 22 1 0.01 -0.01 0.01 -0.04 0.24 -0.13 0.06 -0.39 0.25 23 1 -0.01 -0.01 -0.01 0.04 0.24 0.13 -0.06 -0.39 -0.25 46 47 48 A A A Frequencies -- 1436.8047 1482.4340 1516.1395 Red. masses -- 3.0440 1.9539 1.1118 Frc consts -- 3.7025 2.5299 1.5058 IR Inten -- 26.2098 3.3009 3.4159 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 2 6 0.05 -0.25 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 3 6 0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.35 -0.15 -0.18 -0.06 -0.03 -0.07 -0.01 0.00 0.00 7 1 -0.35 0.15 -0.18 -0.06 0.03 -0.07 0.01 0.00 0.00 8 8 -0.02 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 9 8 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 -0.06 -0.06 -0.05 0.08 0.01 0.13 0.00 -0.01 -0.02 11 6 0.00 0.07 0.00 -0.01 -0.04 -0.02 0.03 0.04 0.03 12 6 0.00 -0.07 0.00 -0.01 0.04 -0.01 -0.03 0.04 -0.03 13 6 -0.06 0.06 -0.05 0.08 -0.01 0.13 0.00 -0.01 0.02 14 6 0.01 -0.07 0.04 -0.02 -0.09 -0.05 -0.01 0.01 -0.03 15 6 0.01 0.07 0.04 -0.02 0.09 -0.05 0.01 0.01 0.03 16 1 0.22 -0.03 0.14 -0.27 0.01 -0.46 0.02 -0.01 0.03 17 1 0.14 -0.24 0.06 -0.08 0.10 -0.05 -0.07 -0.23 -0.42 18 1 0.09 -0.22 0.11 -0.12 0.14 -0.10 -0.44 -0.22 0.07 19 1 0.14 0.24 0.06 -0.08 -0.10 -0.05 0.07 -0.24 0.42 20 1 0.09 0.22 0.12 -0.12 -0.14 -0.10 0.45 -0.22 -0.07 21 1 0.22 0.03 0.14 -0.27 0.00 -0.46 -0.02 -0.01 -0.03 22 1 0.01 0.09 -0.06 -0.08 0.21 -0.23 0.01 -0.07 0.02 23 1 0.01 -0.10 -0.07 -0.08 -0.21 -0.23 -0.01 -0.07 -0.02 49 50 51 A A A Frequencies -- 1535.5390 1558.3647 1589.5206 Red. masses -- 1.3475 2.6259 3.3595 Frc consts -- 1.8720 3.7572 5.0010 IR Inten -- 7.8658 3.2338 9.4513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.11 0.01 0.01 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 -0.11 0.01 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 -0.05 -0.02 -0.05 -0.04 -0.03 -0.10 -0.03 0.00 0.02 7 1 -0.05 0.02 -0.05 -0.03 0.03 -0.10 0.03 0.00 -0.02 8 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.02 0.02 0.03 0.08 0.06 0.09 0.08 0.19 11 6 -0.04 -0.04 -0.03 0.03 -0.01 0.02 -0.01 0.00 -0.02 12 6 -0.04 0.04 -0.03 0.03 0.01 0.02 0.01 0.00 0.02 13 6 0.00 -0.02 0.02 0.03 -0.08 0.05 -0.09 0.08 -0.19 14 6 0.00 0.08 -0.03 -0.01 0.21 -0.07 0.08 -0.11 0.20 15 6 0.00 -0.08 -0.03 -0.02 -0.21 -0.07 -0.08 -0.11 -0.20 16 1 -0.01 0.02 0.03 0.01 0.08 0.08 -0.17 0.09 -0.23 17 1 0.05 0.25 0.41 -0.10 -0.10 -0.35 -0.04 -0.08 -0.15 18 1 0.42 0.23 -0.08 -0.42 -0.07 0.00 -0.25 -0.02 -0.04 19 1 0.05 -0.25 0.40 -0.10 0.10 -0.35 0.04 -0.08 0.15 20 1 0.42 -0.23 -0.08 -0.41 0.07 0.00 0.25 -0.02 0.04 21 1 -0.01 -0.02 0.03 0.01 -0.08 0.08 0.17 0.09 0.23 22 1 0.02 -0.08 0.07 0.03 -0.21 0.19 0.00 0.44 -0.11 23 1 0.02 0.08 0.07 0.03 0.21 0.19 0.00 0.44 0.11 52 53 54 A A A Frequencies -- 1853.8983 1913.4257 3034.4695 Red. masses -- 12.7586 12.5316 1.0701 Frc consts -- 25.8360 27.0321 5.8054 IR Inten -- 570.0316 271.4912 16.8642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.03 0.04 0.05 0.02 0.00 0.00 0.00 2 6 0.03 -0.05 0.03 0.04 -0.05 0.02 0.00 0.00 0.00 3 6 -0.26 0.50 -0.15 -0.23 0.53 -0.13 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 5 6 0.26 0.50 0.15 -0.23 -0.53 -0.13 0.00 0.00 0.00 6 1 0.05 0.11 0.04 -0.06 -0.12 -0.03 0.00 0.00 0.00 7 1 -0.05 0.11 -0.04 -0.06 0.12 -0.03 0.00 0.00 0.00 8 8 0.14 -0.34 0.08 0.13 -0.32 0.07 0.00 0.00 0.00 9 8 -0.14 -0.34 -0.08 0.13 0.32 0.07 0.00 0.00 0.00 10 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 13 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.04 0.00 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 17 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.59 0.21 -0.25 18 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 0.18 19 1 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.60 0.21 0.25 20 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 0.06 -0.18 21 1 0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6192 3076.2727 3095.5174 Red. masses -- 1.0665 1.0948 1.0977 Frc consts -- 5.8475 6.1041 6.1970 IR Inten -- 35.8880 9.0236 30.9086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.00 0.02 -0.01 -0.06 -0.02 0.01 0.06 12 6 -0.04 0.03 0.00 -0.02 -0.02 0.06 -0.02 -0.01 0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 17 1 0.57 0.20 -0.25 -0.17 -0.07 0.06 0.23 0.09 -0.08 18 1 -0.03 0.09 0.25 -0.05 0.24 0.64 0.05 -0.23 -0.61 19 1 0.57 -0.20 -0.24 0.16 -0.06 -0.05 0.23 -0.09 -0.08 20 1 -0.03 -0.09 0.25 0.05 0.24 -0.63 0.05 0.24 -0.61 21 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3185.4231 3189.8782 3200.6256 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6003 1.0723 10.2867 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 7 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.05 0.00 0.01 -0.05 0.00 -0.01 0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.04 0.00 0.01 0.06 0.00 0.01 0.04 0.00 14 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 0.02 0.02 0.04 15 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 -0.02 0.02 -0.04 16 1 -0.08 0.54 0.04 -0.09 0.63 0.04 0.07 -0.45 -0.03 17 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.01 21 1 0.08 0.51 -0.03 -0.10 -0.65 0.04 -0.07 -0.46 0.03 22 1 -0.21 -0.23 -0.33 0.13 0.14 0.21 -0.25 -0.26 -0.39 23 1 0.21 -0.23 0.34 0.12 -0.13 0.19 0.25 -0.27 0.40 61 62 63 A A A Frequencies -- 3212.0294 3250.4239 3264.8200 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6696 6.7814 6.9014 IR Inten -- 5.6823 0.8569 0.6249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 0.04 -0.02 0.04 -0.05 2 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.25 0.41 -0.49 0.26 -0.43 0.52 7 1 0.00 0.00 0.00 0.26 0.43 0.52 0.24 0.41 0.49 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 -0.27 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 21 1 0.04 0.27 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 22 1 0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.30 -0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.308232128.655892790.38445 X 0.99985 -0.00009 0.01722 Y 0.00009 1.00000 0.00007 Z -0.01722 -0.00006 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22413 0.84783 0.64677 1 imaginary frequencies ignored. Zero-point vibrational energy 475898.0 (Joules/Mol) 113.74235 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.69 170.30 181.51 236.74 252.42 (Kelvin) 300.33 348.89 525.46 588.61 596.83 773.52 794.57 853.47 864.26 899.60 1032.78 1051.57 1074.79 1093.18 1171.85 1206.74 1219.20 1242.79 1286.00 1298.67 1317.25 1351.24 1415.01 1422.99 1474.04 1480.71 1515.26 1529.63 1559.78 1603.61 1707.89 1715.61 1778.90 1822.85 1857.85 1897.43 1928.56 1973.44 2024.68 2067.24 2132.89 2181.38 2209.30 2242.14 2286.96 2667.34 2752.99 4365.92 4389.16 4426.06 4453.75 4583.11 4589.52 4604.98 4621.39 4676.63 4697.34 Zero-point correction= 0.181260 (Hartree/Particle) Thermal correction to Energy= 0.191613 Thermal correction to Enthalpy= 0.192557 Thermal correction to Gibbs Free Energy= 0.145072 Sum of electronic and zero-point Energies= -612.502136 Sum of electronic and thermal Energies= -612.491783 Sum of electronic and thermal Enthalpies= -612.490839 Sum of electronic and thermal Free Energies= -612.538324 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.239 40.806 99.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.462 34.844 27.954 Vibration 1 0.597 1.974 4.472 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.827 2.055 Vibration 7 0.659 1.775 1.785 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.450 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.570 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.186884D-66 -66.728429 -153.647885 Total V=0 0.441768D+17 16.645195 38.326977 Vib (Bot) 0.188899D-80 -80.723770 -185.873349 Vib (Bot) 1 0.346726D+01 0.539987 1.243366 Vib (Bot) 2 0.172716D+01 0.237333 0.546479 Vib (Bot) 3 0.161756D+01 0.208860 0.480918 Vib (Bot) 4 0.122689D+01 0.088807 0.204486 Vib (Bot) 5 0.114664D+01 0.059426 0.136834 Vib (Bot) 6 0.951991D+00 -0.021367 -0.049200 Vib (Bot) 7 0.807680D+00 -0.092761 -0.213590 Vib (Bot) 8 0.500122D+00 -0.300924 -0.692903 Vib (Bot) 9 0.432755D+00 -0.363758 -0.837583 Vib (Bot) 10 0.424965D+00 -0.371647 -0.855749 Vib (Bot) 11 0.295357D+00 -0.529652 -1.219569 Vib (Bot) 12 0.283551D+00 -0.547368 -1.260362 Vib (Bot) 13 0.253481D+00 -0.596054 -1.372465 Vib (Bot) 14 0.248403D+00 -0.604843 -1.392703 Vib (V=0) 0.446533D+03 2.649853 6.101513 Vib (V=0) 1 0.400313D+01 0.602400 1.387077 Vib (V=0) 2 0.229808D+01 0.361365 0.832073 Vib (V=0) 3 0.219307D+01 0.341053 0.785304 Vib (V=0) 4 0.182487D+01 0.261231 0.601506 Vib (V=0) 5 0.175091D+01 0.243264 0.560136 Vib (V=0) 6 0.157531D+01 0.197365 0.454451 Vib (V=0) 7 0.144992D+01 0.161344 0.371508 Vib (V=0) 8 0.120719D+01 0.081777 0.188298 Vib (V=0) 9 0.116127D+01 0.064933 0.149514 Vib (V=0) 10 0.115620D+01 0.063032 0.145136 Vib (V=0) 11 0.108072D+01 0.033713 0.077628 Vib (V=0) 12 0.107481D+01 0.031330 0.072140 Vib (V=0) 13 0.106058D+01 0.025544 0.058818 Vib (V=0) 14 0.105830D+01 0.024611 0.056668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105932D+07 6.025025 13.873133 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080388 -0.000084314 0.000054157 2 6 0.000032120 0.000147551 -0.000074257 3 6 0.000015987 0.000010142 0.000019019 4 8 -0.000019267 0.000007083 0.000007481 5 6 0.000034334 -0.000042127 -0.000011095 6 1 0.000005800 -0.000017360 -0.000056841 7 1 0.000001881 -0.000044659 0.000015553 8 8 -0.000026943 0.000020847 -0.000007625 9 8 -0.000014679 -0.000003813 0.000000107 10 6 0.000048444 -0.000000493 0.000013901 11 6 0.000012304 0.000003355 0.000023403 12 6 -0.000005468 -0.000023396 -0.000006094 13 6 0.000100925 -0.000000815 0.000007478 14 6 -0.000078737 0.000095316 -0.000010914 15 6 -0.000058074 -0.000080996 -0.000020175 16 1 -0.000000585 0.000001925 -0.000001305 17 1 0.000013319 -0.000005125 0.000004716 18 1 -0.000003281 0.000022861 -0.000018539 19 1 0.000012697 -0.000002873 0.000004979 20 1 0.000001025 0.000002154 0.000031351 21 1 -0.000002283 -0.000004062 0.000016478 22 1 0.000007570 -0.000001421 0.000002020 23 1 0.000003301 0.000000220 0.000006203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147551 RMS 0.000037859 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090631 RMS 0.000013995 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02410 0.00096 0.00263 0.00570 0.00600 Eigenvalues --- 0.00898 0.01023 0.01214 0.01242 0.01453 Eigenvalues --- 0.01506 0.01731 0.01828 0.02080 0.02311 Eigenvalues --- 0.02511 0.02543 0.03021 0.03396 0.03707 Eigenvalues --- 0.03825 0.03898 0.03951 0.04282 0.04348 Eigenvalues --- 0.04769 0.05469 0.05615 0.05740 0.06783 Eigenvalues --- 0.07685 0.10695 0.11247 0.11664 0.12251 Eigenvalues --- 0.13057 0.13520 0.15575 0.18923 0.21284 Eigenvalues --- 0.21923 0.23773 0.24385 0.25394 0.25681 Eigenvalues --- 0.29016 0.30486 0.30694 0.32819 0.33077 Eigenvalues --- 0.33192 0.33750 0.35395 0.35861 0.35902 Eigenvalues --- 0.35906 0.36090 0.36102 0.37926 0.40623 Eigenvalues --- 0.44917 0.90874 0.91800 Eigenvectors required to have negative eigenvalues: R4 R7 D61 D91 D53 1 -0.42611 -0.42499 -0.15673 0.15627 0.14836 D78 D62 D92 D54 D81 1 -0.14791 -0.13262 0.13238 0.13049 -0.13012 Angle between quadratic step and forces= 75.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160710 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63416 0.00009 0.00000 0.00008 0.00008 2.63424 R2 2.79548 -0.00001 0.00000 0.00036 0.00036 2.79584 R3 2.04403 -0.00001 0.00000 0.00002 0.00002 2.04405 R4 5.65083 0.00000 0.00000 0.00331 0.00331 5.65414 R5 2.79635 -0.00002 0.00000 -0.00050 -0.00050 2.79586 R6 2.04415 -0.00001 0.00000 -0.00010 -0.00009 2.04405 R7 5.65571 0.00001 0.00000 -0.00147 -0.00147 5.65423 R8 2.64525 0.00002 0.00000 0.00044 0.00044 2.64569 R9 2.27092 0.00002 0.00000 0.00003 0.00003 2.27094 R10 2.64599 0.00003 0.00000 -0.00028 -0.00028 2.64571 R11 2.27095 0.00000 0.00000 -0.00001 -0.00001 2.27094 R12 4.43222 0.00001 0.00000 0.00416 0.00416 4.43638 R13 4.43799 0.00000 0.00000 -0.00127 -0.00127 4.43672 R14 2.86323 0.00001 0.00000 -0.00015 -0.00015 2.86308 R15 2.62928 0.00005 0.00000 -0.00020 -0.00020 2.62908 R16 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05506 R17 2.94456 0.00001 0.00000 0.00007 0.00007 2.94462 R18 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R19 2.06950 0.00000 0.00000 -0.00003 -0.00003 2.06947 R20 2.86299 0.00000 0.00000 0.00009 0.00009 2.86308 R21 2.07497 0.00000 0.00000 -0.00002 -0.00002 2.07495 R22 2.06943 0.00000 0.00000 0.00004 0.00004 2.06947 R23 2.62881 0.00007 0.00000 0.00027 0.00027 2.62908 R24 2.05504 0.00000 0.00000 0.00002 0.00002 2.05506 R25 2.65146 -0.00007 0.00000 -0.00004 -0.00004 2.65142 R26 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R27 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 A1 1.87647 0.00000 0.00000 -0.00029 -0.00029 1.87618 A2 2.21093 0.00001 0.00000 -0.00006 -0.00006 2.21087 A3 0.80900 0.00000 0.00000 0.00119 0.00119 0.81019 A4 2.09539 -0.00001 0.00000 -0.00066 -0.00067 2.09473 A5 1.95982 0.00000 0.00000 -0.00109 -0.00109 1.95873 A6 2.14159 0.00001 0.00000 0.00194 0.00194 2.14352 A7 1.87581 0.00000 0.00000 0.00037 0.00037 1.87618 A8 2.21087 -0.00001 0.00000 -0.00001 -0.00001 2.21085 A9 0.81116 -0.00002 0.00000 -0.00092 -0.00092 0.81024 A10 2.09380 0.00001 0.00000 0.00093 0.00093 2.09473 A11 1.95790 0.00000 0.00000 0.00085 0.00085 1.95874 A12 2.14577 -0.00001 0.00000 -0.00226 -0.00226 2.14351 A13 1.87529 -0.00002 0.00000 -0.00015 -0.00015 1.87515 A14 2.28207 0.00001 0.00000 0.00033 0.00033 2.28241 A15 2.12578 0.00001 0.00000 -0.00018 -0.00018 2.12560 A16 1.90730 0.00003 0.00000 0.00007 0.00007 1.90737 A17 1.87513 -0.00002 0.00000 0.00002 0.00002 1.87515 A18 2.28263 0.00001 0.00000 -0.00021 -0.00021 2.28242 A19 2.12540 0.00001 0.00000 0.00019 0.00019 2.12559 A20 1.80357 0.00000 0.00000 -0.00190 -0.00191 1.80166 A21 1.79969 0.00000 0.00000 0.00198 0.00198 1.80167 A22 1.44701 0.00000 0.00000 0.00016 0.00015 1.44716 A23 1.46801 0.00000 0.00000 -0.00135 -0.00135 1.46666 A24 2.18278 0.00000 0.00000 -0.00023 -0.00023 2.18255 A25 2.08712 0.00001 0.00000 0.00031 0.00031 2.08742 A26 2.03525 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-0.00001648,-0.00000757,0.00000142,-0.00000202,-0.00000330,-0.00000022 ,-0.00000620|||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 8 minutes 8.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 14 10:04:55 2014.