Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5320. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\E NDO\ENDO PRODUCT MIN BETTER.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.04022 -0.77327 -0.53661 C 0.72398 -1.30238 0.09894 C 0.72398 1.30238 0.09894 C 2.04022 0.77328 -0.53661 H 2.9017 -1.15588 0.03897 H 2.15631 -1.16538 -1.56073 H 2.9017 1.15588 0.03897 H 2.15631 1.16539 -1.56072 C 0.60086 -0.67069 1.46976 H 0.52306 -1.30959 2.33476 C 0.60086 0.67068 1.46976 H 0.52306 1.30958 2.33476 H 0.70699 2.40844 0.14459 H 0.70699 -2.40844 0.14458 C -0.42779 0.77936 -0.80249 H -0.40494 1.23373 -1.81066 C -0.42779 -0.77935 -0.8025 H -0.40494 -1.23372 -1.81066 O -1.72276 -1.15205 -0.28334 O -1.72277 1.15204 -0.28334 C -2.32561 0. 0.3354 H -2.10691 0. 1.41244 H -3.38858 0. 0.05953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 estimate D2E/DX2 ! ! R2 R(1,4) 1.5465 estimate D2E/DX2 ! ! R3 R(1,5) 1.1045 estimate D2E/DX2 ! ! R4 R(1,6) 1.1027 estimate D2E/DX2 ! ! R5 R(2,9) 1.5144 estimate D2E/DX2 ! ! R6 R(2,14) 1.1071 estimate D2E/DX2 ! ! R7 R(2,17) 1.5533 estimate D2E/DX2 ! ! R8 R(3,4) 1.5545 estimate D2E/DX2 ! ! R9 R(3,11) 1.5144 estimate D2E/DX2 ! ! R10 R(3,13) 1.1071 estimate D2E/DX2 ! ! R11 R(3,15) 1.5533 estimate D2E/DX2 ! ! R12 R(4,7) 1.1045 estimate D2E/DX2 ! ! R13 R(4,8) 1.1027 estimate D2E/DX2 ! ! R14 R(9,10) 1.0782 estimate D2E/DX2 ! ! R15 R(9,11) 1.3414 estimate D2E/DX2 ! ! R16 R(11,12) 1.0782 estimate D2E/DX2 ! ! R17 R(15,16) 1.1061 estimate D2E/DX2 ! ! R18 R(15,17) 1.5587 estimate D2E/DX2 ! ! R19 R(15,20) 1.4441 estimate D2E/DX2 ! ! R20 R(17,18) 1.1061 estimate D2E/DX2 ! ! R21 R(17,19) 1.4441 estimate D2E/DX2 ! ! R22 R(19,21) 1.44 estimate D2E/DX2 ! ! R23 R(20,21) 1.44 estimate D2E/DX2 ! ! R24 R(21,22) 1.099 estimate D2E/DX2 ! ! R25 R(21,23) 1.0982 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8997 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.2374 estimate D2E/DX2 ! ! A3 A(2,1,6) 110.3536 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2685 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.8289 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.1821 estimate D2E/DX2 ! ! A7 A(1,2,9) 107.2749 estimate D2E/DX2 ! ! A8 A(1,2,14) 111.7089 estimate D2E/DX2 ! ! A9 A(1,2,17) 106.0206 estimate D2E/DX2 ! ! A10 A(9,2,14) 112.2196 estimate D2E/DX2 ! ! A11 A(9,2,17) 108.9405 estimate D2E/DX2 ! ! A12 A(14,2,17) 110.4227 estimate D2E/DX2 ! ! A13 A(4,3,11) 107.2748 estimate D2E/DX2 ! ! A14 A(4,3,13) 111.7089 estimate D2E/DX2 ! ! A15 A(4,3,15) 106.0206 estimate D2E/DX2 ! ! A16 A(11,3,13) 112.2196 estimate D2E/DX2 ! ! A17 A(11,3,15) 108.9406 estimate D2E/DX2 ! ! A18 A(13,3,15) 110.4228 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.8996 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.2685 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.8289 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.2374 estimate D2E/DX2 ! ! A23 A(3,4,8) 110.3536 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.1821 estimate D2E/DX2 ! ! A25 A(2,9,10) 119.0065 estimate D2E/DX2 ! ! A26 A(2,9,11) 114.6535 estimate D2E/DX2 ! ! A27 A(10,9,11) 126.34 estimate D2E/DX2 ! ! A28 A(3,11,9) 114.6535 estimate D2E/DX2 ! ! A29 A(3,11,12) 119.0065 estimate D2E/DX2 ! ! A30 A(9,11,12) 126.34 estimate D2E/DX2 ! ! A31 A(3,15,16) 112.0447 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6771 estimate D2E/DX2 ! ! A33 A(3,15,20) 111.6787 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.2552 estimate D2E/DX2 ! ! A35 A(16,15,20) 103.8979 estimate D2E/DX2 ! ! A36 A(17,15,20) 104.9562 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.6771 estimate D2E/DX2 ! ! A38 A(2,17,18) 112.0448 estimate D2E/DX2 ! ! A39 A(2,17,19) 111.6786 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.2552 estimate D2E/DX2 ! ! A41 A(15,17,19) 104.9563 estimate D2E/DX2 ! ! A42 A(18,17,19) 103.898 estimate D2E/DX2 ! ! A43 A(17,19,21) 108.8701 estimate D2E/DX2 ! ! A44 A(15,20,21) 108.8701 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2712 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.7423 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.2951 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.7423 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.295 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0266 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -54.7499 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -178.1214 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 61.5423 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 66.3498 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -57.0217 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -177.3579 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -177.2724 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 59.3561 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -60.9801 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.0001 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 120.4783 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -122.2409 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.4783 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 117.2808 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 122.2409 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.2808 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -122.3462 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 57.6606 estimate D2E/DX2 ! ! D21 D(14,2,9,10) 0.7107 estimate D2E/DX2 ! ! D22 D(14,2,9,11) -179.2826 estimate D2E/DX2 ! ! D23 D(17,2,9,10) 123.3054 estimate D2E/DX2 ! ! D24 D(17,2,9,11) -56.6878 estimate D2E/DX2 ! ! D25 D(1,2,17,15) -61.395 estimate D2E/DX2 ! ! D26 D(1,2,17,18) 66.5928 estimate D2E/DX2 ! ! D27 D(1,2,17,19) -177.3141 estimate D2E/DX2 ! ! D28 D(9,2,17,15) 53.7668 estimate D2E/DX2 ! ! D29 D(9,2,17,18) -178.2454 estimate D2E/DX2 ! ! D30 D(9,2,17,19) -62.1523 estimate D2E/DX2 ! ! D31 D(14,2,17,15) 177.4361 estimate D2E/DX2 ! ! D32 D(14,2,17,18) -54.5761 estimate D2E/DX2 ! ! D33 D(14,2,17,19) 61.5171 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 54.7499 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -66.3498 estimate D2E/DX2 ! ! D36 D(11,3,4,8) 177.2723 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 178.1213 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 57.0216 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -59.3562 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -61.5423 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 177.3579 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 60.9801 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -57.6605 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 122.3462 estimate D2E/DX2 ! ! D45 D(13,3,11,9) 179.2827 estimate D2E/DX2 ! ! D46 D(13,3,11,12) -0.7107 estimate D2E/DX2 ! ! D47 D(15,3,11,9) 56.6879 estimate D2E/DX2 ! ! D48 D(15,3,11,12) -123.3054 estimate D2E/DX2 ! ! D49 D(4,3,15,16) -66.5928 estimate D2E/DX2 ! ! D50 D(4,3,15,17) 61.3951 estimate D2E/DX2 ! ! D51 D(4,3,15,20) 177.3141 estimate D2E/DX2 ! ! D52 D(11,3,15,16) 178.2454 estimate D2E/DX2 ! ! D53 D(11,3,15,17) -53.7667 estimate D2E/DX2 ! ! D54 D(11,3,15,20) 62.1523 estimate D2E/DX2 ! ! D55 D(13,3,15,16) 54.5761 estimate D2E/DX2 ! ! D56 D(13,3,15,17) -177.436 estimate D2E/DX2 ! ! D57 D(13,3,15,20) -61.517 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 179.9927 estimate D2E/DX2 ! ! D60 D(10,9,11,3) -179.9927 estimate D2E/DX2 ! ! D61 D(10,9,11,12) 0.0001 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 0.0 estimate D2E/DX2 ! ! D63 D(3,15,17,18) -126.7503 estimate D2E/DX2 ! ! D64 D(3,15,17,19) 120.1053 estimate D2E/DX2 ! ! D65 D(16,15,17,2) 126.7502 estimate D2E/DX2 ! ! D66 D(16,15,17,18) -0.0001 estimate D2E/DX2 ! ! D67 D(16,15,17,19) -113.1445 estimate D2E/DX2 ! ! D68 D(20,15,17,2) -120.1055 estimate D2E/DX2 ! ! D69 D(20,15,17,18) 113.1443 estimate D2E/DX2 ! ! D70 D(20,15,17,19) -0.0002 estimate D2E/DX2 ! ! D71 D(3,15,20,21) -103.8831 estimate D2E/DX2 ! ! D72 D(16,15,20,21) 135.157 estimate D2E/DX2 ! ! D73 D(17,15,20,21) 14.8835 estimate D2E/DX2 ! ! D74 D(2,17,19,21) 103.8833 estimate D2E/DX2 ! ! D75 D(15,17,19,21) -14.8832 estimate D2E/DX2 ! ! D76 D(18,17,19,21) -135.1567 estimate D2E/DX2 ! ! D77 D(17,19,21,20) 24.4335 estimate D2E/DX2 ! ! D78 D(17,19,21,22) -94.1611 estimate D2E/DX2 ! ! D79 D(17,19,21,23) 138.9681 estimate D2E/DX2 ! ! D80 D(15,20,21,19) -24.4336 estimate D2E/DX2 ! ! D81 D(15,20,21,22) 94.161 estimate D2E/DX2 ! ! D82 D(15,20,21,23) -138.9683 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040221 -0.773273 -0.536609 2 6 0 0.723976 -1.302375 0.098940 3 6 0 0.723975 1.302375 0.098944 4 6 0 2.040221 0.773276 -0.536606 5 1 0 2.901697 -1.155879 0.038969 6 1 0 2.156312 -1.165383 -1.560725 7 1 0 2.901696 1.155880 0.038973 8 1 0 2.156312 1.165389 -1.560720 9 6 0 0.600858 -0.670687 1.469758 10 1 0 0.523058 -1.309592 2.334755 11 6 0 0.600857 0.670682 1.469760 12 1 0 0.523057 1.309584 2.334760 13 1 0 0.706991 2.408442 0.144593 14 1 0 0.706992 -2.408442 0.144584 15 6 0 -0.427793 0.779355 -0.802494 16 1 0 -0.404941 1.233729 -1.810658 17 6 0 -0.427793 -0.779352 -0.802496 18 1 0 -0.404942 -1.233722 -1.810662 19 8 0 -1.722763 -1.152045 -0.283338 20 8 0 -1.722766 1.152044 -0.283338 21 6 0 -2.325609 -0.000001 0.335397 22 1 0 -2.106914 -0.000001 1.412443 23 1 0 -3.388576 -0.000001 0.059531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554469 0.000000 3 C 2.538650 2.604750 0.000000 4 C 1.546549 2.538651 1.554469 0.000000 5 H 1.104454 2.183467 3.284674 2.189764 0.000000 6 H 1.102742 2.196552 3.300897 2.195608 1.764854 7 H 2.189764 3.284673 2.183467 1.104453 2.311759 8 H 2.195607 3.300896 2.196552 1.102742 2.915971 9 C 2.471396 1.514374 2.405673 2.860471 2.752531 10 H 3.291527 2.244836 3.444066 3.858087 3.309408 11 C 2.860470 2.405672 1.514375 2.471396 3.267622 12 H 3.858088 3.444066 2.244837 3.291528 4.123966 13 H 3.516369 3.711137 1.107139 2.217048 4.187156 14 H 2.217048 1.107139 3.711137 3.516369 2.529189 15 C 2.927873 2.544161 1.553290 2.482303 3.941915 16 H 3.410290 3.369398 2.219402 2.795361 4.479420 17 C 2.482303 1.553291 2.544160 2.927874 3.454756 18 H 2.795362 2.219403 3.369397 3.410291 3.789598 19 O 3.790470 2.480981 3.486667 4.234508 4.635680 20 O 4.234509 3.486668 2.480984 3.790472 5.178421 21 C 4.518718 3.324464 3.324463 4.518719 5.361777 22 H 4.647094 3.381628 3.381626 4.647094 5.320589 23 H 5.515901 4.314025 4.314025 5.515902 6.395624 6 7 8 9 10 6 H 0.000000 7 H 2.915972 0.000000 8 H 2.330772 1.764853 0.000000 9 C 3.442091 3.267621 3.869678 0.000000 10 H 4.226474 4.123965 4.895689 1.078180 0.000000 11 C 3.869679 2.752531 3.442090 1.341369 2.162349 12 H 4.895691 3.309409 4.226474 2.162349 2.619176 13 H 4.216736 2.529189 2.560040 3.353858 4.319076 14 H 2.560040 4.187155 4.216735 2.187954 2.457265 15 C 3.321825 3.454755 2.720575 2.885112 3.887177 16 H 3.518270 3.789597 2.574326 3.924227 4.951173 17 C 2.720575 3.941915 3.321825 2.496612 3.320785 18 H 2.574327 4.479420 3.518270 3.477039 4.248697 19 O 4.084008 5.178419 4.695682 2.950299 3.452962 20 O 4.695682 4.635682 4.084009 3.434374 4.237663 21 C 5.004099 5.361776 5.004099 3.209487 3.718516 22 H 5.326625 5.320588 5.326624 2.790185 3.079357 23 H 5.893142 6.395624 5.893143 4.284174 4.710897 11 12 13 14 15 11 C 0.000000 12 H 1.078181 0.000000 13 H 2.187954 2.457265 0.000000 14 H 3.353858 4.319076 4.816884 0.000000 15 C 2.496611 3.320786 2.199689 3.513793 0.000000 16 H 3.477038 4.248697 2.537587 4.280745 1.106062 17 C 2.885111 3.887177 3.513793 2.199689 1.558707 18 H 3.924227 4.951173 4.280745 2.537588 2.251534 19 O 3.434370 4.237660 4.331731 2.768639 2.382599 20 O 2.950303 3.452966 2.768642 4.331732 1.444083 21 C 3.209486 3.718516 3.877327 3.877327 2.346039 22 H 2.790184 3.079355 3.914857 3.914859 2.886657 23 H 4.284173 4.710897 4.752000 4.752000 3.180679 16 17 18 19 20 16 H 0.000000 17 C 2.251535 0.000000 18 H 2.467451 1.106062 0.000000 19 O 3.124305 1.444082 2.018921 0.000000 20 O 2.018921 2.382597 3.124301 2.304089 0.000000 21 C 3.133147 2.346038 3.133145 1.439952 1.439952 22 H 3.848010 2.886657 3.848010 2.085773 2.085773 23 H 3.731189 3.180678 3.731188 2.054190 2.054188 21 22 23 21 C 0.000000 22 H 1.099025 0.000000 23 H 1.098181 1.863606 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.040221 -0.773273 -0.536609 2 6 0 0.723976 -1.302375 0.098940 3 6 0 0.723975 1.302375 0.098944 4 6 0 2.040221 0.773276 -0.536606 5 1 0 2.901697 -1.155879 0.038969 6 1 0 2.156312 -1.165383 -1.560725 7 1 0 2.901696 1.155880 0.038973 8 1 0 2.156312 1.165389 -1.560720 9 6 0 0.600858 -0.670687 1.469758 10 1 0 0.523058 -1.309592 2.334755 11 6 0 0.600857 0.670682 1.469760 12 1 0 0.523057 1.309584 2.334760 13 1 0 0.706991 2.408442 0.144593 14 1 0 0.706992 -2.408442 0.144584 15 6 0 -0.427793 0.779355 -0.802494 16 1 0 -0.404941 1.233729 -1.810658 17 6 0 -0.427793 -0.779352 -0.802496 18 1 0 -0.404942 -1.233722 -1.810662 19 8 0 -1.722763 -1.152045 -0.283338 20 8 0 -1.722766 1.152044 -0.283338 21 6 0 -2.325609 -0.000001 0.335397 22 1 0 -2.106914 -0.000001 1.412443 23 1 0 -3.388576 -0.000001 0.059531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269427 1.1689497 1.0615451 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3947433286 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= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.580889563 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14337 -10.27060 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06223 -0.97498 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74085 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49654 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42452 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38002 -0.37524 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30442 -0.26334 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09036 0.11844 0.12090 Alpha virt. eigenvalues -- 0.13805 0.13863 0.14088 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16433 0.18111 0.18348 0.19329 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22030 0.22513 0.23268 0.23914 Alpha virt. eigenvalues -- 0.25364 0.28705 0.30580 0.34318 0.40800 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50693 0.52659 0.53344 Alpha virt. eigenvalues -- 0.53517 0.56052 0.56512 0.58066 0.59861 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63634 0.64230 0.65560 Alpha virt. eigenvalues -- 0.68560 0.68664 0.70674 0.73102 0.74873 Alpha virt. eigenvalues -- 0.79250 0.80416 0.81912 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85277 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88538 0.89104 0.90076 0.91517 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95284 0.97226 0.98336 1.01663 Alpha virt. eigenvalues -- 1.06266 1.10887 1.11574 1.14435 1.17301 Alpha virt. eigenvalues -- 1.19064 1.21365 1.26271 1.28299 1.30349 Alpha virt. eigenvalues -- 1.39418 1.39420 1.47803 1.48993 1.50921 Alpha virt. eigenvalues -- 1.58531 1.62197 1.64344 1.68472 1.70450 Alpha virt. eigenvalues -- 1.70814 1.71070 1.74898 1.75295 1.76025 Alpha virt. eigenvalues -- 1.80417 1.82719 1.83031 1.86334 1.86747 Alpha virt. eigenvalues -- 1.92176 1.95436 1.96246 1.96578 1.98463 Alpha virt. eigenvalues -- 2.02642 2.03326 2.05959 2.06119 2.10108 Alpha virt. eigenvalues -- 2.10348 2.13526 2.20950 2.21995 2.22744 Alpha virt. eigenvalues -- 2.24043 2.27070 2.29010 2.30058 2.36055 Alpha virt. eigenvalues -- 2.39371 2.40474 2.43588 2.43880 2.46793 Alpha virt. eigenvalues -- 2.47786 2.54223 2.59413 2.61431 2.65744 Alpha virt. eigenvalues -- 2.66301 2.69372 2.69575 2.70084 2.74810 Alpha virt. eigenvalues -- 2.77577 2.84215 2.86884 2.89207 2.92712 Alpha virt. eigenvalues -- 2.97417 3.13476 4.00060 4.17356 4.18046 Alpha virt. eigenvalues -- 4.26864 4.30016 4.42952 4.43195 4.56433 Alpha virt. eigenvalues -- 4.56629 4.71903 4.98233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119584 0.324306 -0.043303 0.350661 0.365776 0.360639 2 C 0.324306 5.078305 0.006081 -0.043303 -0.025618 -0.035460 3 C -0.043303 0.006081 5.078305 0.324306 0.001584 0.001163 4 C 0.350661 -0.043303 0.324306 5.119583 -0.031501 -0.033266 5 H 0.365776 -0.025618 0.001584 -0.031501 0.590332 -0.037340 6 H 0.360639 -0.035460 0.001163 -0.033266 -0.037340 0.608065 7 H -0.031501 0.001584 -0.025618 0.365776 -0.010913 0.004491 8 H -0.033266 0.001163 -0.035460 0.360639 0.004491 -0.008948 9 C -0.031778 0.358596 -0.042518 -0.031490 -0.004829 0.005333 10 H 0.003128 -0.044145 0.005174 -0.000074 0.000596 -0.000189 11 C -0.031490 -0.042518 0.358596 -0.031778 0.002185 0.000990 12 H -0.000074 0.005174 -0.044145 0.003128 -0.000019 0.000019 13 H 0.005142 0.000119 0.369025 -0.035479 -0.000131 -0.000145 14 H -0.035479 0.369025 0.000119 0.005142 -0.002447 -0.001911 15 C -0.015260 -0.047080 0.340596 -0.036224 0.000212 0.001407 16 H 0.000281 0.002812 -0.057029 0.000325 0.000020 -0.000351 17 C -0.036224 0.340596 -0.047080 -0.015260 0.003856 -0.004649 18 H 0.000325 -0.057029 0.002812 0.000281 -0.000217 0.005102 19 O 0.002984 -0.050808 0.000027 0.000216 -0.000063 0.000057 20 O 0.000216 0.000027 -0.050808 0.002984 0.000001 0.000001 21 C -0.000067 -0.000439 -0.000439 -0.000067 0.000002 -0.000004 22 H -0.000109 0.002878 0.002878 -0.000109 0.000002 -0.000003 23 H 0.000013 -0.000393 -0.000393 0.000013 0.000000 0.000000 7 8 9 10 11 12 1 C -0.031501 -0.033266 -0.031778 0.003128 -0.031490 -0.000074 2 C 0.001584 0.001163 0.358596 -0.044145 -0.042518 0.005174 3 C -0.025618 -0.035460 -0.042518 0.005174 0.358596 -0.044145 4 C 0.365776 0.360639 -0.031490 -0.000074 -0.031778 0.003128 5 H -0.010913 0.004491 -0.004829 0.000596 0.002185 -0.000019 6 H 0.004491 -0.008948 0.005333 -0.000189 0.000990 0.000019 7 H 0.590331 -0.037340 0.002185 -0.000019 -0.004829 0.000596 8 H -0.037340 0.608064 0.000990 0.000019 0.005333 -0.000189 9 C 0.002185 0.000990 4.947612 0.369105 0.660060 -0.046766 10 H -0.000019 0.000019 0.369105 0.589128 -0.046766 -0.006059 11 C -0.004829 0.005333 0.660060 -0.046766 4.947613 0.369105 12 H 0.000596 -0.000189 -0.046766 -0.006059 0.369105 0.589128 13 H -0.002447 -0.001911 0.005950 -0.000128 -0.036212 -0.005898 14 H -0.000131 -0.000145 -0.036212 -0.005898 0.005950 -0.000128 15 C 0.003856 -0.004649 -0.027347 0.000099 -0.026555 0.002319 16 H -0.000217 0.005102 0.000678 0.000017 0.005470 -0.000168 17 C 0.000212 0.001407 -0.026555 0.002319 -0.027347 0.000099 18 H 0.000020 -0.000351 0.005470 -0.000168 0.000678 0.000017 19 O 0.000001 0.000001 0.005845 0.000197 -0.001082 -0.000030 20 O -0.000063 0.000057 -0.001082 -0.000030 0.005845 0.000197 21 C 0.000002 -0.000004 -0.000446 -0.000157 -0.000446 -0.000157 22 H 0.000002 -0.000003 0.001989 0.000418 0.001989 0.000418 23 H 0.000000 0.000000 0.000435 -0.000003 0.000435 -0.000003 13 14 15 16 17 18 1 C 0.005142 -0.035479 -0.015260 0.000281 -0.036224 0.000325 2 C 0.000119 0.369025 -0.047080 0.002812 0.340596 -0.057029 3 C 0.369025 0.000119 0.340596 -0.057029 -0.047080 0.002812 4 C -0.035479 0.005142 -0.036224 0.000325 -0.015260 0.000281 5 H -0.000131 -0.002447 0.000212 0.000020 0.003856 -0.000217 6 H -0.000145 -0.001911 0.001407 -0.000351 -0.004649 0.005102 7 H -0.002447 -0.000131 0.003856 -0.000217 0.000212 0.000020 8 H -0.001911 -0.000145 -0.004649 0.005102 0.001407 -0.000351 9 C 0.005950 -0.036212 -0.027347 0.000678 -0.026555 0.005470 10 H -0.000128 -0.005898 0.000099 0.000017 0.002319 -0.000168 11 C -0.036212 0.005950 -0.026555 0.005470 -0.027347 0.000678 12 H -0.005898 -0.000128 0.002319 -0.000168 0.000099 0.000017 13 H 0.605002 0.000002 -0.035646 -0.003872 0.005010 -0.000145 14 H 0.000002 0.605002 0.005010 -0.000145 -0.035646 -0.003872 15 C -0.035646 0.005010 4.900705 0.365951 0.324440 -0.032258 16 H -0.003872 -0.000145 0.365951 0.615764 -0.032258 -0.004910 17 C 0.005010 -0.035646 0.324440 -0.032258 4.900706 0.365951 18 H -0.000145 -0.003872 -0.032258 -0.004910 0.365951 0.615764 19 O -0.000059 0.000563 -0.036117 0.002222 0.239146 -0.042976 20 O 0.000563 -0.000059 0.239146 -0.042976 -0.036117 0.002222 21 C -0.000357 -0.000357 -0.054747 0.006335 -0.054747 0.006335 22 H 0.000105 0.000105 0.000772 -0.000474 0.000772 -0.000474 23 H -0.000002 -0.000002 0.003501 0.000139 0.003501 0.000139 19 20 21 22 23 1 C 0.002984 0.000216 -0.000067 -0.000109 0.000013 2 C -0.050808 0.000027 -0.000439 0.002878 -0.000393 3 C 0.000027 -0.050808 -0.000439 0.002878 -0.000393 4 C 0.000216 0.002984 -0.000067 -0.000109 0.000013 5 H -0.000063 0.000001 0.000002 0.000002 0.000000 6 H 0.000057 0.000001 -0.000004 -0.000003 0.000000 7 H 0.000001 -0.000063 0.000002 0.000002 0.000000 8 H 0.000001 0.000057 -0.000004 -0.000003 0.000000 9 C 0.005845 -0.001082 -0.000446 0.001989 0.000435 10 H 0.000197 -0.000030 -0.000157 0.000418 -0.000003 11 C -0.001082 0.005845 -0.000446 0.001989 0.000435 12 H -0.000030 0.000197 -0.000157 0.000418 -0.000003 13 H -0.000059 0.000563 -0.000357 0.000105 -0.000002 14 H 0.000563 -0.000059 -0.000357 0.000105 -0.000002 15 C -0.036117 0.239146 -0.054747 0.000772 0.003501 16 H 0.002222 -0.042976 0.006335 -0.000474 0.000139 17 C 0.239146 -0.036117 -0.054747 0.000772 0.003501 18 H -0.042976 0.002222 0.006335 -0.000474 0.000139 19 O 8.276360 -0.048563 0.254599 -0.049102 -0.033377 20 O -0.048563 8.276360 0.254599 -0.049102 -0.033377 21 C 0.254599 0.254599 4.664979 0.353329 0.363690 22 H -0.049102 -0.049102 0.353329 0.656789 -0.058036 23 H -0.033377 -0.033377 0.363690 -0.058036 0.608199 Mulliken charges: 1 1 C -0.274505 2 C -0.143873 3 C -0.143874 4 C -0.274505 5 H 0.144022 6 H 0.135001 7 H 0.144022 8 H 0.135002 9 C -0.115225 10 H 0.133436 11 C -0.115225 12 H 0.133436 13 H 0.131514 14 H 0.131514 15 C 0.127867 16 H 0.137284 17 C 0.127866 18 H 0.137283 19 O -0.520043 20 O -0.520043 21 C 0.208561 22 H 0.134965 23 H 0.145520 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004518 2 C -0.012359 3 C -0.012360 4 C 0.004519 9 C 0.018212 11 C 0.018211 15 C 0.265150 17 C 0.265150 19 O -0.520043 20 O -0.520043 21 C 0.489046 Electronic spatial extent (au): = 1341.5855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7073 Y= 0.0000 Z= 0.1976 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1525 YY= -66.7135 ZZ= -61.9963 XY= 0.0000 XZ= -2.0727 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1984 YY= -1.7594 ZZ= 2.9578 XY= 0.0000 XZ= -2.0727 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7909 YYY= 0.0000 ZZZ= -1.9847 XYY= 6.9867 XXY= 0.0000 XXZ= 3.6050 XZZ= -5.4063 YZZ= 0.0000 YYZ= 1.8677 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8201 YYYY= -449.8671 ZZZZ= -349.8825 XXXY= 0.0001 XXXZ= -5.3592 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.1490 ZZZY= 0.0000 XXYY= -251.4241 XXZZ= -221.3357 YYZZ= -127.8368 XXYZ= 0.0000 YYXZ= 1.2569 ZZXY= 0.0000 N-N= 6.733947433286D+02 E-N=-2.512008046021D+03 KE= 4.958019706847D+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 0.008724430 -0.008354486 -0.000699248 2 6 0.001112705 -0.001549616 -0.004347355 3 6 0.001112761 0.001549874 -0.004346767 4 6 0.008723712 0.008354051 -0.000699282 5 1 -0.005081958 0.001275830 -0.003088999 6 1 -0.001660253 0.000834510 0.002905224 7 1 -0.005081577 -0.001275646 -0.003088652 8 1 -0.001660200 -0.000834303 0.002904774 9 6 -0.000467156 0.003012599 -0.006791787 10 1 -0.000522193 0.000147800 0.007339943 11 6 -0.000467030 -0.003012318 -0.006791345 12 1 -0.000522194 -0.000148031 0.007339542 13 1 -0.000210682 -0.008754570 -0.001310000 14 1 -0.000210652 0.008754471 -0.001309882 15 6 -0.013454860 0.006315117 0.003721115 16 1 0.006649384 -0.005515469 0.005097808 17 6 -0.013454195 -0.006315399 0.003720988 18 1 0.006649438 0.005515362 0.005097924 19 8 -0.002064474 0.012030694 0.005416389 20 8 -0.002063777 -0.012030396 0.005416341 21 6 0.020153147 0.000000077 -0.023214857 22 1 -0.007713576 -0.000000024 -0.001492299 23 1 0.001509200 -0.000000128 0.008220427 ------------------------------------------------------------------- Cartesian Forces: Max 0.023214857 RMS 0.006500472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014008068 RMS 0.002962011 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07752 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10226 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23536 0.24175 Eigenvalues --- 0.25531 0.25752 0.27096 0.27427 0.28073 Eigenvalues --- 0.30085 0.32905 0.32905 0.33021 0.33021 Eigenvalues --- 0.33194 0.33194 0.33381 0.33381 0.33790 Eigenvalues --- 0.33884 0.35835 0.36039 0.36215 0.36215 Eigenvalues --- 0.39001 0.39091 0.50957 RFO step: Lambda=-7.60307587D-03 EMin= 3.63897997D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03184669 RMS(Int)= 0.00079438 Iteration 2 RMS(Cart)= 0.00076430 RMS(Int)= 0.00031443 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93752 0.00091 0.00000 0.00465 0.00465 2.94217 R2 2.92255 0.00291 0.00000 0.01423 0.01421 2.93677 R3 2.08712 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R4 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R5 2.86175 -0.00008 0.00000 -0.00164 -0.00178 2.85997 R6 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R7 2.93529 -0.00285 0.00000 -0.01026 -0.01014 2.92515 R8 2.93752 0.00091 0.00000 0.00465 0.00465 2.94217 R9 2.86175 -0.00008 0.00000 -0.00164 -0.00178 2.85997 R10 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R11 2.93529 -0.00285 0.00000 -0.01026 -0.01014 2.92515 R12 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R13 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R14 2.03747 0.00584 0.00000 0.01579 0.01579 2.05326 R15 2.53482 -0.00474 0.00000 -0.01004 -0.01037 2.52445 R16 2.03747 0.00584 0.00000 0.01579 0.01579 2.05326 R17 2.09015 -0.00678 0.00000 -0.02006 -0.02006 2.07010 R18 2.94553 -0.00409 0.00000 -0.01633 -0.01615 2.92938 R19 2.72892 -0.00609 0.00000 -0.01550 -0.01555 2.71337 R20 2.09015 -0.00678 0.00000 -0.02006 -0.02006 2.07010 R21 2.72892 -0.00609 0.00000 -0.01550 -0.01555 2.71337 R22 2.72111 -0.01401 0.00000 -0.03411 -0.03397 2.68714 R23 2.72111 -0.01401 0.00000 -0.03411 -0.03397 2.68714 R24 2.07686 -0.00300 0.00000 -0.00867 -0.00867 2.06818 R25 2.07526 -0.00353 0.00000 -0.01018 -0.01018 2.06508 A1 1.91811 -0.00160 0.00000 -0.01080 -0.01081 1.90730 A2 1.90655 0.00021 0.00000 0.00164 0.00169 1.90825 A3 1.92603 -0.00037 0.00000 -0.01055 -0.01059 1.91544 A4 1.92455 0.00121 0.00000 0.01305 0.01299 1.93754 A5 1.93433 0.00068 0.00000 0.00216 0.00204 1.93637 A6 1.85323 -0.00006 0.00000 0.00516 0.00512 1.85835 A7 1.87230 0.00145 0.00000 0.01381 0.01382 1.88612 A8 1.94969 -0.00169 0.00000 -0.01085 -0.01083 1.93886 A9 1.85041 0.00146 0.00000 0.00685 0.00674 1.85714 A10 1.95860 0.00058 0.00000 0.00289 0.00280 1.96140 A11 1.90137 -0.00120 0.00000 0.00088 0.00095 1.90232 A12 1.92724 -0.00051 0.00000 -0.01252 -0.01259 1.91465 A13 1.87230 0.00145 0.00000 0.01381 0.01382 1.88612 A14 1.94969 -0.00169 0.00000 -0.01085 -0.01083 1.93886 A15 1.85041 0.00146 0.00000 0.00684 0.00674 1.85714 A16 1.95860 0.00058 0.00000 0.00289 0.00280 1.96140 A17 1.90137 -0.00120 0.00000 0.00088 0.00095 1.90232 A18 1.92724 -0.00051 0.00000 -0.01252 -0.01259 1.91465 A19 1.91811 -0.00160 0.00000 -0.01080 -0.01081 1.90730 A20 1.92455 0.00121 0.00000 0.01305 0.01299 1.93754 A21 1.93433 0.00068 0.00000 0.00216 0.00205 1.93637 A22 1.90655 0.00021 0.00000 0.00164 0.00169 1.90825 A23 1.92603 -0.00037 0.00000 -0.01055 -0.01059 1.91544 A24 1.85323 -0.00006 0.00000 0.00516 0.00512 1.85835 A25 2.07706 0.00461 0.00000 0.03019 0.03017 2.10723 A26 2.00108 -0.00009 0.00000 -0.00593 -0.00590 1.99518 A27 2.20505 -0.00452 0.00000 -0.02426 -0.02428 2.18077 A28 2.00108 -0.00009 0.00000 -0.00593 -0.00590 1.99518 A29 2.07706 0.00461 0.00000 0.03019 0.03017 2.10723 A30 2.20505 -0.00452 0.00000 -0.02426 -0.02427 2.18077 A31 1.95555 -0.00292 0.00000 -0.03967 -0.04111 1.91444 A32 1.91423 0.00013 0.00000 -0.00344 -0.00355 1.91068 A33 1.94916 0.00291 0.00000 0.03653 0.03643 1.98559 A34 1.99413 -0.00024 0.00000 -0.02967 -0.03098 1.96315 A35 1.81336 0.00194 0.00000 0.04140 0.04219 1.85555 A36 1.83183 -0.00145 0.00000 0.00246 0.00221 1.83404 A37 1.91423 0.00013 0.00000 -0.00344 -0.00355 1.91068 A38 1.95555 -0.00292 0.00000 -0.03967 -0.04111 1.91444 A39 1.94916 0.00291 0.00000 0.03654 0.03643 1.98559 A40 1.99413 -0.00024 0.00000 -0.02966 -0.03098 1.96315 A41 1.83183 -0.00145 0.00000 0.00245 0.00221 1.83404 A42 1.81336 0.00194 0.00000 0.04140 0.04219 1.85555 A43 1.90014 -0.00075 0.00000 -0.01071 -0.01048 1.88966 A44 1.90014 -0.00075 0.00000 -0.01071 -0.01048 1.88966 A45 1.85478 0.00460 0.00000 0.02646 0.02614 1.88092 A46 1.91536 0.00086 0.00000 0.00903 0.00875 1.92411 A47 1.87265 0.00102 0.00000 0.01710 0.01643 1.88908 A48 1.91536 0.00086 0.00000 0.00903 0.00875 1.92411 A49 1.87265 0.00102 0.00000 0.01710 0.01643 1.88908 A50 2.02505 -0.00735 0.00000 -0.07057 -0.07055 1.95449 D1 -0.95557 -0.00017 0.00000 -0.00506 -0.00511 -0.96068 D2 -3.10880 -0.00081 0.00000 -0.01121 -0.01108 -3.11989 D3 1.07412 -0.00015 0.00000 0.00584 0.00606 1.08018 D4 1.15802 0.00045 0.00000 0.00532 0.00519 1.16321 D5 -0.99522 -0.00019 0.00000 -0.00083 -0.00078 -0.99599 D6 -3.09548 0.00048 0.00000 0.01622 0.01637 -3.07911 D7 -3.09399 0.00029 0.00000 0.00648 0.00631 -3.08768 D8 1.03596 -0.00034 0.00000 0.00034 0.00034 1.03630 D9 -1.06430 0.00032 0.00000 0.01739 0.01748 -1.04682 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10274 0.00000 0.00000 0.00343 0.00336 2.10611 D12 -2.13351 0.00110 0.00000 0.01918 0.01917 -2.11434 D13 -2.10274 0.00000 0.00000 -0.00343 -0.00336 -2.10611 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.04694 0.00109 0.00000 0.01576 0.01581 2.06274 D16 2.13351 -0.00110 0.00000 -0.01918 -0.01917 2.11434 D17 -2.04694 -0.00109 0.00000 -0.01576 -0.01581 -2.06274 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.13534 0.00098 0.00000 0.00971 0.00976 -2.12559 D20 1.00637 0.00104 0.00000 0.00753 0.00758 1.01394 D21 0.01240 0.00022 0.00000 0.00748 0.00755 0.01995 D22 -3.12907 0.00028 0.00000 0.00529 0.00537 -3.12370 D23 2.15208 -0.00089 0.00000 -0.00587 -0.00590 2.14619 D24 -0.98939 -0.00083 0.00000 -0.00805 -0.00808 -0.99747 D25 -1.07154 -0.00100 0.00000 -0.01071 -0.01086 -1.08241 D26 1.16226 -0.00346 0.00000 -0.08331 -0.08276 1.07950 D27 -3.09471 -0.00101 0.00000 -0.03319 -0.03343 -3.12815 D28 0.93841 0.00086 0.00000 0.00926 0.00921 0.94762 D29 -3.11097 -0.00160 0.00000 -0.06334 -0.06269 3.10953 D30 -1.08476 0.00085 0.00000 -0.01322 -0.01336 -1.09812 D31 3.09684 0.00044 0.00000 0.00522 0.00510 3.10195 D32 -0.95253 -0.00202 0.00000 -0.06738 -0.06680 -1.01933 D33 1.07368 0.00043 0.00000 -0.01726 -0.01747 1.05621 D34 0.95557 0.00017 0.00000 0.00506 0.00511 0.96068 D35 -1.15802 -0.00045 0.00000 -0.00532 -0.00519 -1.16321 D36 3.09399 -0.00029 0.00000 -0.00648 -0.00631 3.08768 D37 3.10880 0.00081 0.00000 0.01121 0.01108 3.11989 D38 0.99521 0.00019 0.00000 0.00083 0.00078 0.99599 D39 -1.03596 0.00034 0.00000 -0.00034 -0.00034 -1.03630 D40 -1.07412 0.00015 0.00000 -0.00584 -0.00606 -1.08018 D41 3.09548 -0.00048 0.00000 -0.01622 -0.01637 3.07911 D42 1.06430 -0.00032 0.00000 -0.01739 -0.01748 1.04682 D43 -1.00637 -0.00104 0.00000 -0.00753 -0.00758 -1.01394 D44 2.13534 -0.00098 0.00000 -0.00971 -0.00976 2.12559 D45 3.12907 -0.00028 0.00000 -0.00529 -0.00537 3.12370 D46 -0.01240 -0.00022 0.00000 -0.00748 -0.00755 -0.01995 D47 0.98939 0.00083 0.00000 0.00805 0.00808 0.99747 D48 -2.15209 0.00089 0.00000 0.00587 0.00590 -2.14619 D49 -1.16226 0.00346 0.00000 0.08331 0.08276 -1.07950 D50 1.07155 0.00100 0.00000 0.01071 0.01086 1.08241 D51 3.09471 0.00101 0.00000 0.03320 0.03343 3.12815 D52 3.11097 0.00160 0.00000 0.06334 0.06269 -3.10953 D53 -0.93841 -0.00086 0.00000 -0.00925 -0.00921 -0.94762 D54 1.08476 -0.00085 0.00000 0.01323 0.01336 1.09812 D55 0.95253 0.00202 0.00000 0.06738 0.06680 1.01933 D56 -3.09684 -0.00044 0.00000 -0.00522 -0.00510 -3.10194 D57 -1.07367 -0.00043 0.00000 0.01726 0.01747 -1.05620 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.14147 -0.00006 0.00000 0.00238 0.00229 -3.13943 D60 -3.14146 0.00006 0.00000 -0.00238 -0.00229 3.13943 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.21221 0.00401 0.00000 0.07953 0.07918 -2.13302 D64 2.09623 0.00267 0.00000 0.04276 0.04263 2.13886 D65 2.21221 -0.00401 0.00000 -0.07953 -0.07919 2.13302 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -1.97474 -0.00134 0.00000 -0.03677 -0.03655 -2.01130 D68 -2.09624 -0.00267 0.00000 -0.04276 -0.04263 -2.13887 D69 1.97474 0.00134 0.00000 0.03677 0.03655 2.01130 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.81310 -0.00154 0.00000 -0.03108 -0.03119 -1.84429 D72 2.35893 -0.00077 0.00000 -0.02814 -0.02890 2.33003 D73 0.25977 -0.00074 0.00000 -0.01462 -0.01435 0.24542 D74 1.81311 0.00154 0.00000 0.03108 0.03119 1.84430 D75 -0.25976 0.00074 0.00000 0.01462 0.01435 -0.24541 D76 -2.35893 0.00077 0.00000 0.02814 0.02890 -2.33003 D77 0.42644 0.00031 0.00000 -0.01727 -0.01711 0.40934 D78 -1.64342 -0.00378 0.00000 -0.04778 -0.04795 -1.69137 D79 2.42545 0.00414 0.00000 0.02281 0.02322 2.44867 D80 -0.42645 -0.00031 0.00000 0.01727 0.01711 -0.40934 D81 1.64342 0.00378 0.00000 0.04778 0.04795 1.69137 D82 -2.42545 -0.00414 0.00000 -0.02281 -0.02322 -2.44867 Item Value Threshold Converged? Maximum Force 0.014008 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.176866 0.001800 NO RMS Displacement 0.031888 0.001200 NO Predicted change in Energy=-4.140715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.041546 -0.777034 -0.551603 2 6 0 0.729471 -1.291117 0.110367 3 6 0 0.729470 1.291116 0.110371 4 6 0 2.041545 0.777037 -0.551600 5 1 0 2.903161 -1.169705 -0.001489 6 1 0 2.119679 -1.169494 -1.573905 7 1 0 2.903159 1.169707 -0.001485 8 1 0 2.119678 1.169501 -1.573900 9 6 0 0.622078 -0.667943 1.485359 10 1 0 0.554652 -1.290366 2.373393 11 6 0 0.622077 0.667938 1.485361 12 1 0 0.554651 1.290357 2.373397 13 1 0 0.708570 2.383656 0.145716 14 1 0 0.708572 -2.383657 0.145707 15 6 0 -0.435192 0.775081 -0.769022 16 1 0 -0.349757 1.193945 -1.777615 17 6 0 -0.435192 -0.775079 -0.769024 18 1 0 -0.349758 -1.193940 -1.777619 19 8 0 -1.734655 -1.148715 -0.285834 20 8 0 -1.734656 1.148715 -0.285834 21 6 0 -2.343219 0.000000 0.290463 22 1 0 -2.200507 -0.000001 1.375553 23 1 0 -3.401246 0.000000 0.017003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556928 0.000000 3 C 2.537124 2.582233 0.000000 4 C 1.554070 2.537124 1.556928 0.000000 5 H 1.095078 2.179950 3.285283 2.198819 0.000000 6 H 1.097830 2.187291 3.289996 2.200044 1.756796 7 H 2.198819 3.285283 2.179949 1.095078 2.339411 8 H 2.200044 3.289996 2.187291 1.097830 2.925441 9 C 2.485156 1.513434 2.395837 2.872639 2.768722 10 H 3.321138 2.269768 3.437423 3.878219 3.342172 11 C 2.872639 2.395837 1.513434 2.485156 3.284965 12 H 3.878219 3.437423 2.269768 3.321138 4.148191 13 H 3.500434 3.675003 1.093311 2.200976 4.179028 14 H 2.200977 1.093311 3.675003 3.500434 2.512283 15 C 2.930966 2.529612 1.547922 2.486263 3.939023 16 H 3.332595 3.302233 2.176848 2.719421 4.395786 17 C 2.486264 1.547923 2.529612 2.930966 3.448107 18 H 2.719422 2.176848 3.302234 3.332597 3.706306 19 O 3.803744 2.499834 3.490224 4.247215 4.646571 20 O 4.247216 3.490226 2.499834 3.803744 5.192809 21 C 4.531999 3.337790 3.337788 4.531999 5.383117 22 H 4.723635 3.442739 3.442736 4.723634 5.414045 23 H 5.527302 4.328801 4.328800 5.527302 6.412027 6 7 8 9 10 6 H 0.000000 7 H 2.925441 0.000000 8 H 2.338995 1.756797 0.000000 9 C 3.442884 3.284965 3.870151 0.000000 10 H 4.247949 4.148191 4.907277 1.086536 0.000000 11 C 3.870151 2.768722 3.442884 1.335881 2.151302 12 H 4.907277 3.342172 4.247949 2.151302 2.580723 13 H 4.192040 2.512283 2.534261 3.333824 4.299381 14 H 2.534261 4.179028 4.192040 2.178491 2.486275 15 C 3.310071 3.448106 2.707537 2.877911 3.888526 16 H 3.424245 3.706304 2.477944 3.880475 4.921446 17 C 2.707538 3.939023 3.310072 2.492296 3.334681 18 H 2.477946 4.395788 3.424247 3.445019 4.249488 19 O 4.063920 5.192808 4.678581 2.987047 3.511763 20 O 4.678581 4.646572 4.063919 3.462884 4.273352 21 C 4.976047 5.383116 4.976046 3.266023 3.794904 22 H 5.360133 5.414043 5.360132 2.902618 3.201817 23 H 5.863387 6.412026 5.863387 4.334668 4.781918 11 12 13 14 15 11 C 0.000000 12 H 1.086536 0.000000 13 H 2.178491 2.486275 0.000000 14 H 3.333824 4.299381 4.767313 0.000000 15 C 2.492296 3.334681 2.175420 3.481745 0.000000 16 H 3.445020 4.249489 2.496932 4.197436 1.095449 17 C 2.877910 3.888525 3.481745 2.175420 1.550160 18 H 3.880475 4.921445 4.197436 2.496932 2.213958 19 O 3.462881 4.273348 4.316622 2.771401 2.371300 20 O 2.987050 3.511766 2.771402 4.316624 1.435855 21 C 3.266022 3.794903 3.875072 3.875074 2.315993 22 H 2.902616 3.201814 3.956899 3.956903 2.883798 23 H 4.334667 4.781918 4.752786 4.752787 3.164816 16 17 18 19 20 16 H 0.000000 17 C 2.213959 0.000000 18 H 2.387886 1.095449 0.000000 19 O 3.103452 1.435855 2.036027 0.000000 20 O 2.036027 2.371300 3.103450 2.297430 0.000000 21 C 3.110683 2.315994 3.110682 1.421976 1.421976 22 H 3.846200 2.883799 3.846201 2.072866 2.072866 23 H 3.736007 3.164816 3.736006 2.046651 2.046651 21 22 23 21 C 0.000000 22 H 1.094435 0.000000 23 H 1.092795 1.813127 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.038889 -0.777033 -0.565809 2 6 0 0.730672 -1.291117 0.103752 3 6 0 0.730670 1.291117 0.103756 4 6 0 2.038888 0.777037 -0.565806 5 1 0 2.903677 -1.169704 -0.020697 6 1 0 2.111097 -1.169494 -1.588547 7 1 0 2.903675 1.169707 -0.020693 8 1 0 2.111096 1.169501 -1.588542 9 6 0 0.631247 -0.667943 1.479342 10 1 0 0.568968 -1.290366 2.367752 11 6 0 0.631246 0.667938 1.479345 12 1 0 0.568967 1.290357 2.367757 13 1 0 0.709975 2.383656 0.139221 14 1 0 0.709978 -2.383657 0.139212 15 6 0 -0.439068 0.775081 -0.768874 16 1 0 -0.359477 1.193945 -1.777946 17 6 0 -0.439068 -0.775079 -0.768876 18 1 0 -0.359478 -1.193941 -1.777949 19 8 0 -1.735708 -1.148715 -0.278165 20 8 0 -1.735710 1.148715 -0.278165 21 6 0 -2.340923 0.000000 0.301648 22 1 0 -2.191927 -0.000001 1.385893 23 1 0 -3.400517 -0.000001 0.034323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391174 1.1590971 1.0567609 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1564682667 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= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO\ENDO PRODUCT MIN BETTER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.003051 0.000000 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585293634 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.000737545 -0.001047045 -0.000620361 2 6 0.000124401 -0.000415580 0.000883461 3 6 0.000124516 0.000415621 0.000883547 4 6 0.000737507 0.001047029 -0.000620353 5 1 -0.000690083 0.000213945 0.000186665 6 1 -0.000555542 0.000227601 0.000032894 7 1 -0.000690026 -0.000213937 0.000186664 8 1 -0.000555527 -0.000227584 0.000032901 9 6 -0.000043678 -0.003884019 -0.001277608 10 1 -0.000089228 0.001079800 0.000857590 11 6 -0.000043671 0.003883998 -0.001277579 12 1 -0.000089246 -0.001079791 0.000857567 13 1 0.000084958 0.000379299 -0.000026654 14 1 0.000084990 -0.000379313 -0.000026616 15 6 -0.005344219 0.002328163 0.001610493 16 1 0.001184382 -0.000411470 -0.000779786 17 6 -0.005343926 -0.002328123 0.001610510 18 1 0.001184325 0.000411433 -0.000779751 19 8 0.003078296 0.005464087 0.001070460 20 8 0.003078457 -0.005464071 0.001070531 21 6 0.007243837 -0.000000068 -0.008431262 22 1 -0.002037823 0.000000036 0.002530696 23 1 -0.002180248 -0.000000011 0.002025989 ------------------------------------------------------------------- Cartesian Forces: Max 0.008431262 RMS 0.002241971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005045301 RMS 0.000915133 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3550D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01314 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09280 0.09749 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20632 0.23436 0.24216 Eigenvalues --- 0.25527 0.25745 0.27028 0.27415 0.28050 Eigenvalues --- 0.30102 0.31996 0.32905 0.32979 0.33021 Eigenvalues --- 0.33185 0.33194 0.33359 0.33381 0.33846 Eigenvalues --- 0.34376 0.34769 0.35896 0.36215 0.36248 Eigenvalues --- 0.38953 0.39035 0.51772 RFO step: Lambda=-5.06237395D-04 EMin= 3.65846703D-03 Quartic linear search produced a step of 0.17027. Iteration 1 RMS(Cart)= 0.00720148 RMS(Int)= 0.00008163 Iteration 2 RMS(Cart)= 0.00005026 RMS(Int)= 0.00006306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94217 -0.00008 0.00079 -0.00104 -0.00025 2.94192 R2 2.93677 0.00115 0.00242 0.00263 0.00505 2.94182 R3 2.06940 -0.00053 -0.00302 0.00002 -0.00299 2.06641 R4 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R5 2.85997 -0.00047 -0.00030 -0.00168 -0.00201 2.85797 R6 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R7 2.92515 -0.00014 -0.00173 0.00077 -0.00094 2.92421 R8 2.94217 -0.00008 0.00079 -0.00104 -0.00025 2.94192 R9 2.85997 -0.00047 -0.00030 -0.00168 -0.00201 2.85797 R10 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R11 2.92515 -0.00014 -0.00173 0.00077 -0.00093 2.92421 R12 2.06940 -0.00053 -0.00302 0.00002 -0.00299 2.06641 R13 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R14 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R15 2.52445 0.00256 -0.00177 0.00621 0.00438 2.52883 R16 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R17 2.07010 0.00065 -0.00341 0.00444 0.00102 2.07112 R18 2.92938 0.00010 -0.00275 0.00523 0.00248 2.93186 R19 2.71337 -0.00505 -0.00265 -0.01309 -0.01575 2.69762 R20 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 R21 2.71337 -0.00505 -0.00265 -0.01309 -0.01575 2.69762 R22 2.68714 -0.00398 -0.00578 -0.00936 -0.01510 2.67205 R23 2.68714 -0.00398 -0.00578 -0.00936 -0.01510 2.67205 R24 2.06818 0.00225 -0.00148 0.00868 0.00721 2.07539 R25 2.06508 0.00160 -0.00173 0.00661 0.00487 2.06996 A1 1.90730 0.00017 -0.00184 0.00314 0.00129 1.90859 A2 1.90825 -0.00025 0.00029 -0.00366 -0.00336 1.90488 A3 1.91544 -0.00019 -0.00180 -0.00206 -0.00387 1.91158 A4 1.93754 -0.00001 0.00221 -0.00104 0.00116 1.93870 A5 1.93637 -0.00003 0.00035 -0.00148 -0.00115 1.93522 A6 1.85835 0.00031 0.00087 0.00499 0.00585 1.86420 A7 1.88612 0.00029 0.00235 0.00012 0.00246 1.88858 A8 1.93886 0.00019 -0.00184 0.00175 -0.00010 1.93876 A9 1.85714 -0.00084 0.00115 -0.00787 -0.00674 1.85040 A10 1.96140 -0.00001 0.00048 0.00272 0.00318 1.96458 A11 1.90232 -0.00003 0.00016 -0.00150 -0.00132 1.90100 A12 1.91465 0.00035 -0.00214 0.00408 0.00192 1.91658 A13 1.88612 0.00029 0.00235 0.00012 0.00246 1.88858 A14 1.93886 0.00019 -0.00184 0.00175 -0.00010 1.93876 A15 1.85714 -0.00084 0.00115 -0.00787 -0.00674 1.85040 A16 1.96140 -0.00001 0.00048 0.00272 0.00318 1.96458 A17 1.90232 -0.00003 0.00016 -0.00150 -0.00132 1.90100 A18 1.91465 0.00035 -0.00214 0.00408 0.00192 1.91658 A19 1.90730 0.00017 -0.00184 0.00314 0.00129 1.90859 A20 1.93754 -0.00001 0.00221 -0.00104 0.00116 1.93870 A21 1.93637 -0.00003 0.00035 -0.00148 -0.00115 1.93522 A22 1.90825 -0.00025 0.00029 -0.00366 -0.00336 1.90488 A23 1.91544 -0.00019 -0.00180 -0.00206 -0.00387 1.91158 A24 1.85835 0.00031 0.00087 0.00499 0.00585 1.86420 A25 2.10723 0.00143 0.00514 0.00589 0.01103 2.11825 A26 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A27 2.18077 -0.00140 -0.00413 -0.00868 -0.01282 2.16796 A28 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A29 2.10723 0.00143 0.00514 0.00589 0.01103 2.11825 A30 2.18077 -0.00140 -0.00413 -0.00868 -0.01282 2.16796 A31 1.91444 -0.00037 -0.00700 0.00028 -0.00700 1.90743 A32 1.91068 0.00037 -0.00060 0.00247 0.00185 1.91252 A33 1.98559 0.00006 0.00620 -0.00599 0.00021 1.98580 A34 1.96315 -0.00019 -0.00527 -0.00186 -0.00737 1.95578 A35 1.85555 0.00078 0.00718 0.00755 0.01488 1.87043 A36 1.83404 -0.00065 0.00038 -0.00265 -0.00233 1.83172 A37 1.91068 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91444 -0.00037 -0.00700 0.00028 -0.00700 1.90743 A39 1.98559 0.00006 0.00620 -0.00599 0.00021 1.98580 A40 1.96315 -0.00019 -0.00527 -0.00186 -0.00737 1.95578 A41 1.83404 -0.00065 0.00038 -0.00265 -0.00233 1.83172 A42 1.85555 0.00078 0.00718 0.00755 0.01488 1.87043 A43 1.88966 0.00053 -0.00178 0.00364 0.00190 1.89157 A44 1.88966 0.00053 -0.00178 0.00364 0.00190 1.89157 A45 1.88092 0.00033 0.00445 -0.00021 0.00416 1.88509 A46 1.92411 0.00046 0.00149 0.00393 0.00533 1.92944 A47 1.88908 0.00062 0.00280 0.00624 0.00885 1.89793 A48 1.92411 0.00046 0.00149 0.00393 0.00533 1.92944 A49 1.88908 0.00062 0.00280 0.00624 0.00885 1.89793 A50 1.95449 -0.00240 -0.01201 -0.01940 -0.03140 1.92310 D1 -0.96068 0.00027 -0.00087 0.00555 0.00467 -0.95601 D2 -3.11989 -0.00004 -0.00189 0.00092 -0.00094 -3.12082 D3 1.08018 -0.00006 0.00103 -0.00019 0.00088 1.08106 D4 1.16321 0.00020 0.00088 0.00394 0.00480 1.16801 D5 -0.99599 -0.00010 -0.00013 -0.00069 -0.00081 -0.99680 D6 -3.07911 -0.00012 0.00279 -0.00180 0.00101 -3.07811 D7 -3.08768 0.00032 0.00107 0.00668 0.00772 -3.07996 D8 1.03630 0.00001 0.00006 0.00205 0.00211 1.03841 D9 -1.04682 0.00000 0.00298 0.00094 0.00393 -1.04289 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10611 -0.00021 0.00057 -0.00317 -0.00261 2.10350 D12 -2.11434 0.00015 0.00326 0.00145 0.00471 -2.10963 D13 -2.10611 0.00021 -0.00057 0.00317 0.00261 -2.10350 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06274 0.00036 0.00269 0.00461 0.00732 2.07006 D16 2.11434 -0.00015 -0.00326 -0.00145 -0.00471 2.10963 D17 -2.06274 -0.00036 -0.00269 -0.00461 -0.00732 -2.07006 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.12559 -0.00043 0.00166 -0.00708 -0.00542 -2.13101 D20 1.01394 -0.00041 0.00129 -0.00597 -0.00467 1.00927 D21 0.01995 0.00000 0.00129 -0.00301 -0.00171 0.01824 D22 -3.12370 0.00003 0.00091 -0.00190 -0.00096 -3.12466 D23 2.14619 0.00042 -0.00100 0.00292 0.00191 2.14810 D24 -0.99747 0.00044 -0.00138 0.00403 0.00266 -0.99481 D25 -1.08241 -0.00008 -0.00185 0.00061 -0.00127 -1.08368 D26 1.07950 -0.00031 -0.01409 0.00012 -0.01388 1.06562 D27 -3.12815 0.00046 -0.00569 0.00601 0.00028 -3.12787 D28 0.94762 -0.00020 0.00157 -0.00416 -0.00260 0.94502 D29 3.10953 -0.00044 -0.01067 -0.00466 -0.01521 3.09432 D30 -1.09812 0.00033 -0.00227 0.00123 -0.00106 -1.09918 D31 3.10195 0.00000 0.00087 0.00089 0.00174 3.10368 D32 -1.01933 -0.00024 -0.01137 0.00040 -0.01087 -1.03020 D33 1.05621 0.00053 -0.00297 0.00629 0.00329 1.05949 D34 0.96068 -0.00027 0.00087 -0.00555 -0.00467 0.95601 D35 -1.16321 -0.00020 -0.00088 -0.00394 -0.00480 -1.16801 D36 3.08768 -0.00032 -0.00107 -0.00668 -0.00772 3.07996 D37 3.11989 0.00004 0.00189 -0.00092 0.00094 3.12083 D38 0.99599 0.00010 0.00013 0.00069 0.00081 0.99680 D39 -1.03630 -0.00001 -0.00006 -0.00205 -0.00211 -1.03841 D40 -1.08018 0.00006 -0.00103 0.00019 -0.00088 -1.08106 D41 3.07911 0.00012 -0.00279 0.00180 -0.00101 3.07811 D42 1.04682 0.00000 -0.00298 -0.00094 -0.00393 1.04289 D43 -1.01394 0.00041 -0.00129 0.00597 0.00467 -1.00927 D44 2.12559 0.00043 -0.00166 0.00708 0.00542 2.13101 D45 3.12370 -0.00003 -0.00091 0.00189 0.00096 3.12467 D46 -0.01995 0.00000 -0.00129 0.00301 0.00171 -0.01824 D47 0.99747 -0.00044 0.00138 -0.00403 -0.00266 0.99481 D48 -2.14619 -0.00042 0.00100 -0.00292 -0.00191 -2.14810 D49 -1.07950 0.00031 0.01409 -0.00012 0.01388 -1.06562 D50 1.08241 0.00008 0.00185 -0.00061 0.00127 1.08368 D51 3.12815 -0.00046 0.00569 -0.00601 -0.00028 3.12787 D52 -3.10953 0.00044 0.01067 0.00466 0.01521 -3.09431 D53 -0.94762 0.00020 -0.00157 0.00416 0.00260 -0.94502 D54 1.09812 -0.00033 0.00227 -0.00123 0.00106 1.09918 D55 1.01933 0.00024 0.01137 -0.00040 0.01087 1.03020 D56 -3.10194 0.00000 -0.00087 -0.00089 -0.00174 -3.10368 D57 -1.05620 -0.00053 0.00297 -0.00629 -0.00329 -1.05949 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.13943 -0.00003 0.00039 -0.00119 -0.00081 -3.14023 D60 3.13943 0.00003 -0.00039 0.00119 0.00081 3.14023 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.13302 0.00034 0.01348 -0.00085 0.01256 -2.12046 D64 2.13886 -0.00012 0.00726 -0.00736 -0.00012 2.13874 D65 2.13302 -0.00034 -0.01348 0.00085 -0.01256 2.12046 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.01130 -0.00045 -0.00622 -0.00651 -0.01269 -2.02399 D68 -2.13887 0.00012 -0.00726 0.00736 0.00012 -2.13874 D69 2.01130 0.00045 0.00622 0.00651 0.01269 2.02398 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.84429 -0.00018 -0.00531 -0.00002 -0.00534 -1.84964 D72 2.33003 -0.00029 -0.00492 -0.00194 -0.00701 2.32302 D73 0.24542 -0.00013 -0.00244 -0.00210 -0.00449 0.24092 D74 1.84430 0.00018 0.00531 0.00002 0.00534 1.84964 D75 -0.24541 0.00013 0.00244 0.00210 0.00449 -0.24092 D76 -2.33003 0.00029 0.00492 0.00194 0.00701 -2.32302 D77 0.40934 -0.00005 -0.00291 -0.00340 -0.00629 0.40304 D78 -1.69137 -0.00108 -0.00816 -0.01036 -0.01858 -1.70995 D79 2.44867 0.00119 0.00395 0.00712 0.01119 2.45986 D80 -0.40934 0.00005 0.00291 0.00340 0.00629 -0.40304 D81 1.69137 0.00108 0.00816 0.01036 0.01858 1.70995 D82 -2.44867 -0.00119 -0.00395 -0.00712 -0.01119 -2.45986 Item Value Threshold Converged? Maximum Force 0.005045 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029316 0.001800 NO RMS Displacement 0.007215 0.001200 NO Predicted change in Energy=-3.564788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036931 -0.778371 -0.555045 2 6 0 0.729192 -1.294304 0.113717 3 6 0 0.729191 1.294304 0.113722 4 6 0 2.036931 0.778374 -0.555042 5 1 0 2.898478 -1.171658 -0.008426 6 1 0 2.104661 -1.169439 -1.577985 7 1 0 2.898477 1.171660 -0.008421 8 1 0 2.104661 1.169446 -1.577980 9 6 0 0.622080 -0.669103 1.486640 10 1 0 0.553369 -1.280450 2.383074 11 6 0 0.622080 0.669098 1.486642 12 1 0 0.553368 1.280441 2.383079 13 1 0 0.709407 2.386730 0.147631 14 1 0 0.709409 -2.386730 0.147623 15 6 0 -0.433570 0.775737 -0.765828 16 1 0 -0.334243 1.187332 -1.776726 17 6 0 -0.433570 -0.775735 -0.765830 18 1 0 -0.334244 -1.187327 -1.776730 19 8 0 -1.726657 -1.143994 -0.286112 20 8 0 -1.726658 1.143994 -0.286110 21 6 0 -2.334311 0.000000 0.280807 22 1 0 -2.212987 -0.000001 1.372333 23 1 0 -3.397870 -0.000001 0.018726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556795 0.000000 3 C 2.540357 2.588608 0.000000 4 C 1.556744 2.540356 1.556795 0.000000 5 H 1.093494 2.176180 3.286593 2.200835 0.000000 6 H 1.097236 2.183886 3.289956 2.201130 1.758882 7 H 2.200835 3.286593 2.176181 1.093495 2.343318 8 H 2.201130 3.289957 2.183886 1.097236 2.928210 9 C 2.486407 1.512371 2.398196 2.874970 2.769435 10 H 3.329502 2.276200 3.436601 3.882297 3.351215 11 C 2.874971 2.398196 1.512371 2.486407 3.287188 12 H 3.882298 3.436601 2.276200 3.329502 4.151100 13 H 3.503418 3.681243 1.093131 2.200654 4.180731 14 H 2.200654 1.093131 3.681243 3.503418 2.508541 15 C 2.926270 2.531933 1.547428 2.479478 3.933008 16 H 3.313452 3.295935 2.171665 2.698561 4.375181 17 C 2.479479 1.547428 2.531933 2.926271 3.439907 18 H 2.698561 2.171666 3.295936 3.313453 3.684785 19 O 3.790857 2.492719 3.483726 4.234668 4.633546 20 O 4.234668 3.483727 2.492720 3.790858 5.179887 21 C 4.517994 3.329894 3.329893 4.517993 5.370151 22 H 4.731009 3.451920 3.451918 4.731009 5.422762 23 H 5.520157 4.326302 4.326301 5.520157 6.404492 6 7 8 9 10 6 H 0.000000 7 H 2.928210 0.000000 8 H 2.338884 1.758882 0.000000 9 C 3.440974 3.287187 3.869134 0.000000 10 H 4.255445 4.151099 4.909016 1.087226 0.000000 11 C 3.869134 2.769434 3.440974 1.338201 2.146869 12 H 4.909016 3.351215 4.255445 2.146869 2.560891 13 H 4.191756 2.508541 2.531056 3.337467 4.297646 14 H 2.531057 4.180731 4.191756 2.179642 2.499090 15 C 3.299382 3.439907 2.693921 2.876730 3.888127 16 H 3.397370 3.684784 2.447054 3.874334 4.917493 17 C 2.693921 3.933008 3.299383 2.489857 3.338320 18 H 2.447055 4.375183 3.397372 3.439869 4.254468 19 O 4.043337 5.179887 4.658317 2.980727 3.513074 20 O 4.658316 4.633546 4.043337 3.456376 4.266262 21 C 4.952490 5.370150 4.952490 3.262205 3.794440 22 H 5.358548 5.422761 5.358548 2.915196 3.211521 23 H 5.847642 6.404492 5.847642 4.331567 4.779328 11 12 13 14 15 11 C 0.000000 12 H 1.087226 0.000000 13 H 2.179642 2.499090 0.000000 14 H 3.337467 4.297646 4.773460 0.000000 15 C 2.489857 3.338320 2.176258 3.484536 0.000000 16 H 3.439869 4.254468 2.496179 4.191211 1.095989 17 C 2.876729 3.888127 3.484536 2.176258 1.551473 18 H 3.874334 4.917493 4.191212 2.496179 2.210297 19 O 3.456374 4.266259 4.311444 2.768923 2.363804 20 O 2.980729 3.513076 2.768923 4.311445 1.427521 21 C 3.262204 3.794439 3.870198 3.870200 2.304350 22 H 2.915195 3.211519 3.966959 3.966962 2.887876 23 H 4.331566 4.779328 4.752139 4.752139 3.162968 16 17 18 19 20 16 H 0.000000 17 C 2.210297 0.000000 18 H 2.374659 1.095989 0.000000 19 O 3.097713 1.427521 2.040253 0.000000 20 O 2.040253 2.363804 3.097712 2.287987 0.000000 21 C 3.105394 2.304350 3.105393 1.413987 1.413987 22 H 3.854350 2.887876 3.854350 2.072601 2.072601 23 H 3.744224 3.162968 3.744223 2.048072 2.048072 21 22 23 21 C 0.000000 22 H 1.098249 0.000000 23 H 1.095374 1.798945 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.032708 -0.778371 -0.569244 2 6 0 0.728909 -1.294304 0.107168 3 6 0 0.728908 1.294304 0.107170 4 6 0 2.032708 0.778373 -0.569243 5 1 0 2.897442 -1.171658 -0.027682 6 1 0 2.094444 -1.169440 -1.592563 7 1 0 2.897442 1.171660 -0.027679 8 1 0 2.094443 1.169445 -1.592560 9 6 0 0.629843 -0.669102 1.480694 10 1 0 0.566384 -1.280448 2.377516 11 6 0 0.629842 0.669099 1.480695 12 1 0 0.566383 1.280443 2.377518 13 1 0 0.709323 2.386730 0.141194 14 1 0 0.709325 -2.386730 0.141189 15 6 0 -0.438986 0.775737 -0.765552 16 1 0 -0.345583 1.187331 -1.777015 17 6 0 -0.438986 -0.775736 -0.765553 18 1 0 -0.345584 -1.187329 -1.777017 19 8 0 -1.729240 -1.143994 -0.278267 20 8 0 -1.729241 1.143994 -0.278267 21 6 0 -2.333562 0.000000 0.292201 22 1 0 -2.205846 0.000000 1.382998 23 1 0 -3.398638 -0.000001 0.036355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387990 1.1641819 1.0614356 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1292912159 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO\ENDO PRODUCT MIN BETTER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000116 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585670314 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.000022359 0.000311921 -0.000028165 2 6 0.000287788 0.000619953 0.000756760 3 6 0.000287838 -0.000619957 0.000756748 4 6 -0.000022340 -0.000311879 -0.000028169 5 1 0.000458208 0.000082794 0.000174551 6 1 0.000016821 0.000056944 -0.000164621 7 1 0.000458171 -0.000082807 0.000174528 8 1 0.000016826 -0.000056956 -0.000164595 9 6 0.000154120 -0.001026550 -0.000227089 10 1 -0.000026788 0.000409230 -0.000180489 11 6 0.000154128 0.001026528 -0.000227113 12 1 -0.000026791 -0.000409219 -0.000180467 13 1 -0.000008540 0.000482626 0.000035360 14 1 -0.000008533 -0.000482619 0.000035360 15 6 -0.001294378 0.001192224 0.000413039 16 1 -0.000099672 0.000151973 -0.000570403 17 6 -0.001294305 -0.001192228 0.000413062 18 1 -0.000099672 -0.000151974 -0.000570400 19 8 0.001063559 0.000986312 -0.000142402 20 8 0.001063637 -0.000986269 -0.000142401 21 6 -0.000243594 -0.000000059 -0.000772654 22 1 -0.000111075 0.000000007 0.000758642 23 1 -0.000703049 0.000000004 -0.000119082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294378 RMS 0.000527690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836330 RMS 0.000254479 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.56D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5783D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08822 0.09077 0.09864 0.10130 Eigenvalues --- 0.11743 0.12149 0.12375 0.14943 0.16000 Eigenvalues --- 0.16847 0.18518 0.20504 0.23417 0.24224 Eigenvalues --- 0.25537 0.25597 0.27290 0.27648 0.28065 Eigenvalues --- 0.30087 0.32570 0.32905 0.33021 0.33093 Eigenvalues --- 0.33183 0.33194 0.33357 0.33381 0.33845 Eigenvalues --- 0.34075 0.35488 0.35889 0.36215 0.36473 Eigenvalues --- 0.37851 0.39046 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21041610D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07376 -0.07376 Iteration 1 RMS(Cart)= 0.00576747 RMS(Int)= 0.00002427 Iteration 2 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94192 0.00045 -0.00002 0.00166 0.00164 2.94356 R2 2.94182 -0.00027 0.00037 -0.00131 -0.00094 2.94088 R3 2.06641 0.00042 -0.00022 0.00115 0.00093 2.06733 R4 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R5 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R6 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R7 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R8 2.94192 0.00045 -0.00002 0.00166 0.00164 2.94356 R9 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R10 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R11 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R12 2.06641 0.00042 -0.00022 0.00115 0.00093 2.06733 R13 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R14 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R15 2.52883 0.00035 0.00032 0.00049 0.00081 2.52965 R16 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R17 2.07112 0.00057 0.00008 0.00160 0.00167 2.07279 R18 2.93186 0.00063 0.00018 0.00270 0.00288 2.93474 R19 2.69762 -0.00073 -0.00116 -0.00204 -0.00320 2.69442 R20 2.07112 0.00057 0.00008 0.00160 0.00167 2.07279 R21 2.69762 -0.00073 -0.00116 -0.00204 -0.00320 2.69442 R22 2.67205 -0.00006 -0.00111 -0.00044 -0.00155 2.67050 R23 2.67205 -0.00006 -0.00111 -0.00044 -0.00155 2.67050 R24 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 R25 2.06996 0.00071 0.00036 0.00207 0.00243 2.07239 A1 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A2 1.90488 0.00016 -0.00025 0.00208 0.00183 1.90671 A3 1.91158 0.00001 -0.00029 0.00045 0.00016 1.91174 A4 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A5 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A6 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A7 1.88858 -0.00017 0.00018 -0.00057 -0.00039 1.88818 A8 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A9 1.85040 0.00011 -0.00050 0.00115 0.00065 1.85106 A10 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A11 1.90100 0.00010 -0.00010 0.00042 0.00032 1.90132 A12 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A13 1.88858 -0.00017 0.00018 -0.00057 -0.00039 1.88818 A14 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A15 1.85040 0.00011 -0.00050 0.00115 0.00065 1.85106 A16 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A17 1.90100 0.00010 -0.00010 0.00042 0.00032 1.90132 A18 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A19 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A20 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A21 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A22 1.90488 0.00016 -0.00025 0.00208 0.00183 1.90671 A23 1.91158 0.00001 -0.00029 0.00045 0.00016 1.91174 A24 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A25 2.11825 0.00021 0.00081 0.00181 0.00262 2.12087 A26 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A27 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A28 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A29 2.11825 0.00021 0.00081 0.00181 0.00262 2.12087 A30 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A31 1.90743 0.00001 -0.00052 0.00030 -0.00022 1.90721 A32 1.91252 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A33 1.98580 0.00044 0.00002 0.00319 0.00321 1.98901 A34 1.95578 0.00007 -0.00054 -0.00083 -0.00137 1.95441 A35 1.87043 -0.00010 0.00110 -0.00093 0.00017 1.87060 A36 1.83172 -0.00025 -0.00017 -0.00079 -0.00097 1.83074 A37 1.91252 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A38 1.90743 0.00001 -0.00052 0.00030 -0.00022 1.90721 A39 1.98580 0.00044 0.00002 0.00319 0.00321 1.98901 A40 1.95578 0.00007 -0.00054 -0.00083 -0.00137 1.95441 A41 1.83172 -0.00025 -0.00017 -0.00079 -0.00097 1.83074 A42 1.87043 -0.00010 0.00110 -0.00093 0.00017 1.87060 A43 1.89157 0.00062 0.00014 0.00440 0.00451 1.89607 A44 1.89157 0.00062 0.00014 0.00440 0.00451 1.89607 A45 1.88509 -0.00062 0.00031 -0.00112 -0.00085 1.88424 A46 1.92944 0.00011 0.00039 0.00008 0.00048 1.92992 A47 1.89793 0.00027 0.00065 0.00133 0.00198 1.89992 A48 1.92944 0.00011 0.00039 0.00008 0.00048 1.92992 A49 1.89793 0.00027 0.00065 0.00133 0.00198 1.89992 A50 1.92310 -0.00013 -0.00232 -0.00164 -0.00395 1.91914 D1 -0.95601 0.00001 0.00034 -0.00028 0.00006 -0.95594 D2 -3.12082 0.00008 -0.00007 0.00069 0.00063 -3.12020 D3 1.08106 0.00010 0.00006 0.00051 0.00058 1.08164 D4 1.16801 -0.00012 0.00035 -0.00141 -0.00105 1.16696 D5 -0.99680 -0.00006 -0.00006 -0.00043 -0.00049 -0.99729 D6 -3.07811 -0.00004 0.00007 -0.00061 -0.00053 -3.07864 D7 -3.07996 0.00001 0.00057 0.00062 0.00119 -3.07876 D8 1.03841 0.00008 0.00016 0.00160 0.00176 1.04017 D9 -1.04289 0.00010 0.00029 0.00142 0.00171 -1.04118 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10350 0.00009 -0.00019 0.00133 0.00113 2.10463 D12 -2.10963 -0.00002 0.00035 0.00007 0.00042 -2.10921 D13 -2.10350 -0.00009 0.00019 -0.00132 -0.00113 -2.10463 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07006 -0.00011 0.00054 -0.00126 -0.00072 2.06934 D16 2.10963 0.00002 -0.00035 -0.00007 -0.00042 2.10921 D17 -2.07006 0.00011 -0.00054 0.00126 0.00072 -2.06934 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.13101 0.00002 -0.00040 -0.00093 -0.00133 -2.13233 D20 1.00927 0.00001 -0.00034 0.00041 0.00006 1.00933 D21 0.01824 -0.00002 -0.00013 -0.00182 -0.00195 0.01629 D22 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12523 D23 2.14810 -0.00007 0.00014 -0.00220 -0.00206 2.14604 D24 -0.99481 -0.00008 0.00020 -0.00087 -0.00067 -0.99548 D25 -1.08368 0.00004 -0.00009 0.00011 0.00001 -1.08367 D26 1.06562 0.00003 -0.00102 -0.00136 -0.00238 1.06325 D27 -3.12787 0.00020 0.00002 -0.00024 -0.00021 -3.12808 D28 0.94502 -0.00005 -0.00019 0.00025 0.00005 0.94507 D29 3.09432 -0.00006 -0.00112 -0.00122 -0.00234 3.09198 D30 -1.09918 0.00010 -0.00008 -0.00010 -0.00017 -1.09935 D31 3.10368 -0.00004 0.00013 -0.00015 -0.00002 3.10366 D32 -1.03020 -0.00005 -0.00080 -0.00161 -0.00241 -1.03261 D33 1.05949 0.00012 0.00024 -0.00049 -0.00024 1.05925 D34 0.95601 -0.00001 -0.00034 0.00028 -0.00006 0.95595 D35 -1.16801 0.00012 -0.00035 0.00140 0.00105 -1.16696 D36 3.07996 -0.00001 -0.00057 -0.00062 -0.00119 3.07876 D37 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D38 0.99680 0.00006 0.00006 0.00043 0.00049 0.99729 D39 -1.03841 -0.00008 -0.00016 -0.00160 -0.00176 -1.04017 D40 -1.08106 -0.00010 -0.00006 -0.00051 -0.00058 -1.08164 D41 3.07811 0.00004 -0.00007 0.00061 0.00053 3.07864 D42 1.04289 -0.00010 -0.00029 -0.00142 -0.00171 1.04118 D43 -1.00927 -0.00001 0.00034 -0.00041 -0.00006 -1.00933 D44 2.13101 -0.00002 0.00040 0.00093 0.00133 2.13233 D45 3.12467 0.00003 0.00007 0.00049 0.00056 3.12523 D46 -0.01824 0.00002 0.00013 0.00182 0.00195 -0.01629 D47 0.99481 0.00008 -0.00020 0.00087 0.00067 0.99548 D48 -2.14810 0.00007 -0.00014 0.00220 0.00206 -2.14604 D49 -1.06562 -0.00003 0.00102 0.00136 0.00238 -1.06324 D50 1.08368 -0.00004 0.00009 -0.00011 -0.00001 1.08367 D51 3.12787 -0.00020 -0.00002 0.00024 0.00021 3.12808 D52 -3.09431 0.00006 0.00112 0.00121 0.00233 -3.09198 D53 -0.94502 0.00005 0.00019 -0.00025 -0.00005 -0.94507 D54 1.09918 -0.00010 0.00008 0.00010 0.00017 1.09935 D55 1.03020 0.00005 0.00080 0.00161 0.00241 1.03261 D56 -3.10368 0.00004 -0.00013 0.00015 0.00002 -3.10366 D57 -1.05949 -0.00012 -0.00024 0.00049 0.00024 -1.05925 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14023 0.00001 -0.00006 -0.00138 -0.00143 3.14152 D60 3.14023 -0.00001 0.00006 0.00138 0.00143 -3.14152 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12046 0.00005 0.00093 0.00084 0.00176 -2.11870 D64 2.13874 0.00028 -0.00001 0.00281 0.00281 2.14155 D65 2.12046 -0.00005 -0.00093 -0.00084 -0.00176 2.11870 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02399 0.00023 -0.00094 0.00198 0.00104 -2.02294 D68 -2.13874 -0.00028 0.00001 -0.00281 -0.00280 -2.14155 D69 2.02398 -0.00023 0.00094 -0.00198 -0.00104 2.02294 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.84964 0.00005 -0.00039 -0.00749 -0.00789 -1.85752 D72 2.32302 -0.00017 -0.00052 -0.00921 -0.00974 2.31329 D73 0.24092 -0.00007 -0.00033 -0.00741 -0.00775 0.23317 D74 1.84964 -0.00005 0.00039 0.00749 0.00789 1.85753 D75 -0.24092 0.00007 0.00033 0.00741 0.00775 -0.23317 D76 -2.32302 0.00017 0.00052 0.00921 0.00974 -2.31328 D77 0.40304 -0.00028 -0.00046 -0.01309 -0.01355 0.38949 D78 -1.70995 -0.00009 -0.00137 -0.01252 -0.01389 -1.72384 D79 2.45986 -0.00016 0.00083 -0.01140 -0.01058 2.44929 D80 -0.40304 0.00028 0.00046 0.01309 0.01355 -0.38949 D81 1.70995 0.00009 0.00137 0.01252 0.01389 1.72384 D82 -2.45986 0.00016 -0.00083 0.01140 0.01058 -2.44929 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045515 0.001800 NO RMS Displacement 0.005767 0.001200 NO Predicted change in Energy=-3.090031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038514 -0.778122 -0.556385 2 6 0 0.731658 -1.294430 0.115824 3 6 0 0.731657 1.294430 0.115829 4 6 0 2.038513 0.778125 -0.556382 5 1 0 2.902973 -1.169678 -0.012145 6 1 0 2.103435 -1.168180 -1.580032 7 1 0 2.902972 1.169679 -0.012141 8 1 0 2.103434 1.168187 -1.580028 9 6 0 0.628289 -0.669318 1.488002 10 1 0 0.560583 -1.277854 2.385889 11 6 0 0.628289 0.669313 1.488004 12 1 0 0.560582 1.277845 2.385893 13 1 0 0.712487 2.387503 0.150244 14 1 0 0.712488 -2.387503 0.150236 15 6 0 -0.435107 0.776501 -0.761772 16 1 0 -0.336613 1.187033 -1.774144 17 6 0 -0.435107 -0.776498 -0.761775 18 1 0 -0.336613 -1.187027 -1.774148 19 8 0 -1.727034 -1.142978 -0.282614 20 8 0 -1.727035 1.142978 -0.282612 21 6 0 -2.342604 -0.000001 0.275700 22 1 0 -2.237072 -0.000002 1.370309 23 1 0 -3.404562 -0.000001 0.002009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557663 0.000000 3 C 2.540713 2.588861 0.000000 4 C 1.556247 2.540713 1.557663 0.000000 5 H 1.093984 2.178657 3.286764 2.199414 0.000000 6 H 1.097367 2.184866 3.289707 2.200041 1.759981 7 H 2.199414 3.286764 2.178657 1.093984 2.339357 8 H 2.200041 3.289707 2.184866 1.097367 2.926283 9 C 2.485978 1.511397 2.397885 2.874601 2.770376 10 H 3.330314 2.276562 3.434979 3.881789 3.353962 11 C 2.874601 2.397885 1.511397 2.485978 3.287328 12 H 3.881789 3.434979 2.276562 3.330313 4.150633 13 H 3.504119 3.682144 1.093782 2.201764 4.180686 14 H 2.201764 1.093782 3.682144 3.504119 2.511511 15 C 2.928794 2.533825 1.549120 2.482133 3.936029 16 H 3.314513 3.297096 2.173645 2.700254 4.376487 17 C 2.482133 1.549120 2.533825 2.928794 3.443734 18 H 2.700255 2.173645 3.297097 3.314514 3.687800 19 O 3.793076 2.495367 3.484950 4.236146 4.637977 20 O 4.236146 3.484951 2.495368 3.793076 5.182519 21 C 4.526813 3.339490 3.339490 4.526813 5.382107 22 H 4.753762 3.473130 3.473129 4.753762 5.449714 23 H 5.526694 4.335529 4.335529 5.526694 6.415087 6 7 8 9 10 6 H 0.000000 7 H 2.926283 0.000000 8 H 2.336368 1.759981 0.000000 9 C 3.440603 3.287327 3.868499 0.000000 10 H 4.256871 4.150633 4.908361 1.086785 0.000000 11 C 3.868499 2.770376 3.440603 1.338632 2.145283 12 H 4.908361 3.353962 4.256871 2.145283 2.555699 13 H 4.191834 2.511511 2.532846 3.337789 4.296047 14 H 2.532846 4.180685 4.191835 2.179189 2.500508 15 C 3.300837 3.443734 2.695765 2.877966 3.888385 16 H 3.396843 3.687800 2.447829 3.875393 4.917977 17 C 2.695765 3.936029 3.300838 2.490741 3.339242 18 H 2.447829 4.376488 3.396844 3.441029 4.256656 19 O 4.044307 5.182518 4.658032 2.984457 3.517427 20 O 4.658031 4.637977 4.044307 3.459342 4.267847 21 C 4.957383 5.382107 4.957383 3.277784 3.809764 22 H 5.376723 5.449713 5.376723 2.944849 3.239009 23 H 5.848549 6.415086 5.848549 4.349718 4.799809 11 12 13 14 15 11 C 0.000000 12 H 1.086785 0.000000 13 H 2.179189 2.500508 0.000000 14 H 3.337789 4.296047 4.775005 0.000000 15 C 2.490741 3.339243 2.178089 3.487069 0.000000 16 H 3.441029 4.256656 2.499002 4.192989 1.096875 17 C 2.877965 3.888385 3.487069 2.178089 1.552999 18 H 3.875393 4.917978 4.192990 2.499002 2.211345 19 O 3.459340 4.267846 4.313111 2.772629 2.362852 20 O 2.984458 3.517428 2.772629 4.313111 1.425826 21 C 3.277784 3.809763 3.879367 3.879368 2.306046 22 H 2.944848 3.239008 3.986055 3.986056 2.897551 23 H 4.349718 4.799808 4.761537 4.761538 3.162907 16 17 18 19 20 16 H 0.000000 17 C 2.211345 0.000000 18 H 2.374060 1.096875 0.000000 19 O 3.096270 1.425826 2.039580 0.000000 20 O 2.039580 2.362852 3.096269 2.285956 0.000000 21 C 3.104016 2.306047 3.104016 1.413166 1.413166 22 H 3.861137 2.897552 3.861138 2.073327 2.073328 23 H 3.738460 3.162907 3.738459 2.049758 2.049757 21 22 23 21 C 0.000000 22 H 1.099684 0.000000 23 H 1.096659 1.798687 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.033316 -0.778123 -0.573291 2 6 0 0.730976 -1.294430 0.107627 3 6 0 0.730975 1.294430 0.107629 4 6 0 2.033316 0.778124 -0.573290 5 1 0 2.901388 -1.169678 -0.034833 6 1 0 2.091403 -1.168183 -1.597348 7 1 0 2.901388 1.169679 -0.034831 8 1 0 2.091403 1.168185 -1.597346 9 6 0 0.636769 -0.669317 1.480463 10 1 0 0.575057 -1.277851 2.378783 11 6 0 0.636768 0.669315 1.480464 12 1 0 0.575056 1.277848 2.378785 13 1 0 0.712035 2.387503 0.142170 14 1 0 0.712036 -2.387503 0.142167 15 6 0 -0.441620 0.776500 -0.762164 16 1 0 -0.349885 1.187031 -1.775172 17 6 0 -0.441620 -0.776499 -0.762165 18 1 0 -0.349886 -1.187029 -1.775173 19 8 0 -1.730321 -1.142978 -0.274392 20 8 0 -1.730322 1.142978 -0.274392 21 6 0 -2.342150 0.000000 0.288018 22 1 0 -2.229315 0.000000 1.381897 23 1 0 -3.405911 0.000000 0.021421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401052 1.1612079 1.0588904 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8121723495 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= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO\ENDO PRODUCT MIN BETTER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000674 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585700946 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000250322 0.000135752 -0.000057548 2 6 0.000093610 -0.000003142 0.000340963 3 6 0.000093629 0.000003138 0.000340947 4 6 -0.000250317 -0.000135739 -0.000057536 5 1 0.000018692 -0.000070427 0.000044280 6 1 0.000038091 -0.000046852 -0.000024111 7 1 0.000018690 0.000070424 0.000044275 8 1 0.000038089 0.000046846 -0.000024107 9 6 -0.000130153 -0.000141584 -0.000073532 10 1 0.000002815 0.000024430 -0.000076368 11 6 -0.000130174 0.000141584 -0.000073544 12 1 0.000002816 -0.000024428 -0.000076360 13 1 0.000004868 0.000090481 -0.000029150 14 1 0.000004870 -0.000090479 -0.000029156 15 6 -0.000248678 0.000266405 -0.000243013 16 1 -0.000014293 0.000034102 -0.000067454 17 6 -0.000248663 -0.000266409 -0.000243008 18 1 -0.000014293 -0.000034105 -0.000067449 19 8 0.000524198 -0.000193427 0.000160037 20 8 0.000524218 0.000193455 0.000160048 21 6 -0.000248353 -0.000000030 0.000264273 22 1 0.000110502 0.000000005 0.000057027 23 1 0.000060160 0.000000000 -0.000269514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524218 RMS 0.000163834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384817 RMS 0.000088020 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.06D-05 DEPred=-3.09D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.4853D-01 1.2562D-01 Trust test= 9.91D-01 RLast= 4.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01047 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06855 Eigenvalues --- 0.07468 0.07565 0.07737 0.07813 0.08225 Eigenvalues --- 0.08376 0.08839 0.09667 0.10131 0.10208 Eigenvalues --- 0.11744 0.12147 0.12400 0.15075 0.16000 Eigenvalues --- 0.16865 0.18519 0.21745 0.23582 0.24233 Eigenvalues --- 0.25351 0.25538 0.27285 0.28067 0.28763 Eigenvalues --- 0.29824 0.32494 0.32905 0.33021 0.33090 Eigenvalues --- 0.33193 0.33194 0.33348 0.33381 0.33761 Eigenvalues --- 0.33930 0.34902 0.35909 0.36215 0.36246 Eigenvalues --- 0.37221 0.39074 0.51353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.98973990D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98563 0.03381 -0.01944 Iteration 1 RMS(Cart)= 0.00126244 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94356 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R2 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R3 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R4 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R5 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R6 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R7 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92761 R8 2.94356 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R9 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R10 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R11 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92761 R12 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R13 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R14 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R15 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R16 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R17 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R18 2.93474 0.00025 0.00001 0.00177 0.00178 2.93652 R19 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R20 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R21 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R22 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R23 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R24 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R25 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 A1 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A2 1.90671 -0.00006 -0.00009 -0.00030 -0.00039 1.90632 A3 1.91174 0.00000 -0.00008 0.00023 0.00016 1.91190 A4 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A5 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A6 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A7 1.88818 0.00005 0.00005 0.00070 0.00076 1.88894 A8 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A9 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A10 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A11 1.90132 -0.00006 -0.00003 -0.00083 -0.00086 1.90046 A12 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A13 1.88818 0.00005 0.00005 0.00070 0.00076 1.88894 A14 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A15 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A16 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A17 1.90132 -0.00006 -0.00003 -0.00083 -0.00086 1.90046 A18 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A19 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A20 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A21 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A22 1.90671 -0.00006 -0.00009 -0.00030 -0.00039 1.90632 A23 1.91174 0.00000 -0.00008 0.00023 0.00016 1.91190 A24 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A25 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A26 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A27 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16467 A28 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A29 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A30 2.16511 0.00001 -0.00021 -0.00023 -0.00043 2.16467 A31 1.90721 0.00009 -0.00013 0.00092 0.00079 1.90800 A32 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A33 1.98901 -0.00024 -0.00004 -0.00204 -0.00209 1.98693 A34 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A35 1.87060 0.00008 0.00029 0.00065 0.00094 1.87154 A36 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A37 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A38 1.90721 0.00009 -0.00013 0.00092 0.00079 1.90800 A39 1.98901 -0.00024 -0.00004 -0.00204 -0.00209 1.98693 A40 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A41 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A42 1.87060 0.00008 0.00029 0.00065 0.00094 1.87154 A43 1.89607 -0.00012 -0.00003 0.00093 0.00090 1.89697 A44 1.89607 -0.00012 -0.00003 0.00093 0.00090 1.89697 A45 1.88424 0.00009 0.00009 0.00053 0.00062 1.88486 A46 1.92992 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A47 1.89992 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A48 1.92992 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A49 1.89992 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A50 1.91914 0.00019 -0.00055 0.00142 0.00087 1.92001 D1 -0.95594 0.00009 0.00009 0.00084 0.00094 -0.95501 D2 -3.12020 0.00002 -0.00003 0.00003 0.00000 -3.12020 D3 1.08164 0.00002 0.00001 0.00020 0.00020 1.08184 D4 1.16696 0.00008 0.00011 0.00066 0.00077 1.16773 D5 -0.99729 0.00000 -0.00001 -0.00016 -0.00017 -0.99746 D6 -3.07864 0.00000 0.00003 0.00001 0.00004 -3.07860 D7 -3.07876 0.00003 0.00013 0.00030 0.00043 -3.07833 D8 1.04017 -0.00004 0.00002 -0.00051 -0.00050 1.03967 D9 -1.04118 -0.00004 0.00005 -0.00035 -0.00030 -1.04147 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10463 -0.00005 -0.00007 -0.00030 -0.00037 2.10426 D12 -2.10921 -0.00004 0.00009 -0.00056 -0.00048 -2.10969 D13 -2.10463 0.00005 0.00007 0.00030 0.00037 -2.10426 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06934 0.00001 0.00015 -0.00026 -0.00011 2.06923 D16 2.10921 0.00004 -0.00009 0.00056 0.00048 2.10969 D17 -2.06934 -0.00001 -0.00015 0.00026 0.00011 -2.06923 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.13233 -0.00006 -0.00009 -0.00091 -0.00100 -2.13333 D20 1.00933 -0.00010 -0.00009 -0.00093 -0.00102 1.00831 D21 0.01629 0.00002 -0.00001 -0.00025 -0.00026 0.01604 D22 -3.12523 -0.00002 -0.00001 -0.00027 -0.00028 -3.12551 D23 2.14604 0.00000 0.00007 -0.00078 -0.00072 2.14532 D24 -0.99548 -0.00003 0.00006 -0.00080 -0.00074 -0.99622 D25 -1.08367 0.00001 -0.00002 0.00010 0.00007 -1.08359 D26 1.06325 0.00004 -0.00024 0.00131 0.00108 1.06432 D27 -3.12808 0.00005 0.00001 0.00146 0.00147 -3.12662 D28 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D29 3.09198 0.00004 -0.00026 0.00170 0.00143 3.09341 D30 -1.09935 0.00005 -0.00002 0.00184 0.00182 -1.09752 D31 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D32 -1.03261 0.00003 -0.00018 0.00142 0.00125 -1.03137 D33 1.05925 0.00004 0.00007 0.00157 0.00163 1.06088 D34 0.95595 -0.00009 -0.00009 -0.00085 -0.00094 0.95501 D35 -1.16696 -0.00008 -0.00011 -0.00066 -0.00077 -1.16773 D36 3.07876 -0.00003 -0.00013 -0.00030 -0.00043 3.07833 D37 3.12020 -0.00002 0.00003 -0.00003 0.00000 3.12020 D38 0.99729 0.00000 0.00001 0.00016 0.00017 0.99746 D39 -1.04017 0.00004 -0.00002 0.00051 0.00050 -1.03967 D40 -1.08164 -0.00002 -0.00001 -0.00020 -0.00020 -1.08184 D41 3.07864 0.00000 -0.00003 -0.00001 -0.00004 3.07860 D42 1.04118 0.00004 -0.00005 0.00035 0.00030 1.04147 D43 -1.00933 0.00010 0.00009 0.00093 0.00102 -1.00831 D44 2.13233 0.00006 0.00009 0.00091 0.00100 2.13333 D45 3.12523 0.00002 0.00001 0.00027 0.00028 3.12551 D46 -0.01629 -0.00002 0.00001 0.00025 0.00026 -0.01604 D47 0.99548 0.00003 -0.00006 0.00080 0.00074 0.99622 D48 -2.14604 0.00000 -0.00007 0.00078 0.00072 -2.14533 D49 -1.06324 -0.00004 0.00024 -0.00131 -0.00108 -1.06432 D50 1.08367 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D51 3.12808 -0.00005 -0.00001 -0.00146 -0.00147 3.12662 D52 -3.09198 -0.00004 0.00026 -0.00170 -0.00143 -3.09341 D53 -0.94507 -0.00001 0.00005 -0.00048 -0.00043 -0.94550 D54 1.09935 -0.00005 0.00002 -0.00184 -0.00182 1.09753 D55 1.03261 -0.00003 0.00018 -0.00142 -0.00125 1.03137 D56 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D57 -1.05925 -0.00004 -0.00007 -0.00157 -0.00163 -1.06088 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.14152 0.00004 0.00000 0.00002 0.00002 3.14154 D60 -3.14152 -0.00004 0.00000 -0.00002 -0.00002 -3.14154 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11870 -0.00010 0.00022 -0.00142 -0.00120 -2.11990 D64 2.14155 -0.00023 -0.00004 -0.00253 -0.00257 2.13898 D65 2.11870 0.00010 -0.00022 0.00142 0.00120 2.11989 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02294 -0.00013 -0.00026 -0.00111 -0.00137 -2.02431 D68 -2.14155 0.00023 0.00004 0.00253 0.00257 -2.13898 D69 2.02294 0.00013 0.00026 0.00111 0.00137 2.02431 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85752 0.00004 0.00001 -0.00191 -0.00190 -1.85942 D72 2.31329 0.00001 0.00000 -0.00225 -0.00224 2.31104 D73 0.23317 -0.00004 0.00002 -0.00329 -0.00327 0.22990 D74 1.85753 -0.00004 -0.00001 0.00191 0.00190 1.85942 D75 -0.23317 0.00004 -0.00002 0.00329 0.00327 -0.22990 D76 -2.31328 -0.00001 0.00000 0.00225 0.00224 -2.31104 D77 0.38949 -0.00005 0.00007 -0.00555 -0.00548 0.38401 D78 -1.72384 -0.00001 -0.00016 -0.00564 -0.00580 -1.72964 D79 2.44929 -0.00016 0.00037 -0.00676 -0.00639 2.44290 D80 -0.38949 0.00005 -0.00007 0.00555 0.00548 -0.38401 D81 1.72384 0.00001 0.00016 0.00564 0.00580 1.72964 D82 -2.44929 0.00016 -0.00037 0.00676 0.00639 -2.44290 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005842 0.001800 NO RMS Displacement 0.001263 0.001200 NO Predicted change in Energy=-5.033670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038521 -0.778062 -0.556766 2 6 0 0.732101 -1.294667 0.115712 3 6 0 0.732100 1.294667 0.115716 4 6 0 2.038521 0.778065 -0.556763 5 1 0 2.903061 -1.169606 -0.012387 6 1 0 2.103626 -1.168352 -1.580382 7 1 0 2.903060 1.169607 -0.012382 8 1 0 2.103626 1.168359 -1.580377 9 6 0 0.627372 -0.669388 1.487332 10 1 0 0.558761 -1.277454 2.385301 11 6 0 0.627372 0.669383 1.487334 12 1 0 0.558761 1.277446 2.385306 13 1 0 0.713184 2.387919 0.150020 14 1 0 0.713185 -2.387920 0.150012 15 6 0 -0.434894 0.776971 -0.761897 16 1 0 -0.337705 1.188073 -1.774370 17 6 0 -0.434894 -0.776968 -0.761899 18 1 0 -0.337705 -1.188067 -1.774374 19 8 0 -1.724874 -1.143299 -0.279560 20 8 0 -1.724874 1.143300 -0.279557 21 6 0 -2.341786 -0.000001 0.276815 22 1 0 -2.239577 -0.000002 1.372010 23 1 0 -3.402817 -0.000001 -0.001082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557511 0.000000 3 C 2.540703 2.589335 0.000000 4 C 1.556127 2.540703 1.557511 0.000000 5 H 1.094114 2.178329 3.286658 2.199363 0.000000 6 H 1.097431 2.184896 3.290030 2.200130 1.760030 7 H 2.199363 3.286658 2.178329 1.094114 2.339213 8 H 2.200130 3.290030 2.184896 1.097431 2.926392 9 C 2.486259 1.511054 2.397876 2.874853 2.770944 10 H 3.330892 2.276264 3.434657 3.882086 3.355038 11 C 2.874853 2.397876 1.511054 2.486259 3.287826 12 H 3.882086 3.434657 2.276264 3.330892 4.151233 13 H 3.504212 3.682795 1.093954 2.201748 4.180661 14 H 2.201748 1.093954 3.682795 3.504212 2.511218 15 C 2.928820 2.534514 1.549223 2.481907 3.936098 16 H 3.315825 3.298620 2.174459 2.701318 4.377876 17 C 2.481907 1.549223 2.534514 2.928820 3.443527 18 H 2.701319 2.174459 3.298620 3.315826 3.688835 19 O 3.791224 2.493166 3.483769 4.234574 4.635715 20 O 4.234574 3.483769 2.493166 3.791224 5.180608 21 C 4.526292 3.339295 3.339295 4.526292 5.381452 22 H 4.756856 3.476393 3.476393 4.756855 5.452637 23 H 5.524701 4.334438 4.334437 5.524701 6.413439 6 7 8 9 10 6 H 0.000000 7 H 2.926392 0.000000 8 H 2.336711 1.760030 0.000000 9 C 3.440807 3.287826 3.868782 0.000000 10 H 4.257364 4.151233 4.908688 1.086647 0.000000 11 C 3.868782 2.770944 3.440807 1.338771 2.145047 12 H 4.908688 3.355038 4.257364 2.145047 2.554901 13 H 4.192218 2.511218 2.532771 3.338097 4.295962 14 H 2.532772 4.180661 4.192218 2.179252 2.500700 15 C 3.301255 3.443527 2.695770 2.877393 3.887528 16 H 3.398598 3.688834 2.449105 3.875595 4.917860 17 C 2.695770 3.936098 3.301255 2.489784 3.338070 18 H 2.449105 4.377876 3.398599 3.440803 4.256118 19 O 4.043535 5.180607 4.657606 2.979859 3.512046 20 O 4.657606 4.635715 4.043535 3.455545 4.263392 21 C 4.957409 5.381452 4.957409 3.275565 3.806675 22 H 5.380062 5.452636 5.380062 2.946315 3.238725 23 H 5.846379 6.413439 5.846379 4.348089 4.798001 11 12 13 14 15 11 C 0.000000 12 H 1.086647 0.000000 13 H 2.179252 2.500700 0.000000 14 H 3.338097 4.295962 4.775839 0.000000 15 C 2.489784 3.338070 2.178263 3.488007 0.000000 16 H 3.440803 4.256118 2.499455 4.194680 1.097066 17 C 2.877393 3.887527 3.488007 2.178263 1.553939 18 H 3.875595 4.917860 4.194680 2.499455 2.212675 19 O 3.455545 4.263391 4.312559 2.770874 2.363077 20 O 2.979859 3.512047 2.770874 4.312560 1.425096 21 C 3.275565 3.806675 3.879572 3.879572 2.306261 22 H 2.946315 3.238724 3.989263 3.989265 2.900711 23 H 4.348089 4.798001 4.760930 4.760930 3.160868 16 17 18 19 20 16 H 0.000000 17 C 2.212675 0.000000 18 H 2.376140 1.097066 0.000000 19 O 3.097417 1.425096 2.039782 0.000000 20 O 2.039782 2.363077 3.097417 2.286599 0.000000 21 C 3.104065 2.306261 3.104065 1.413246 1.413246 22 H 3.863723 2.900712 3.863723 2.073579 2.073579 23 H 3.735101 3.160868 3.735101 2.049433 2.049433 21 22 23 21 C 0.000000 22 H 1.099955 0.000000 23 H 1.096820 1.799587 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.033602 -0.778063 -0.571714 2 6 0 0.730901 -1.294667 0.107940 3 6 0 0.730901 1.294667 0.107941 4 6 0 2.033602 0.778064 -0.571714 5 1 0 2.901124 -1.169607 -0.032099 6 1 0 2.093076 -1.168355 -1.595672 7 1 0 2.901123 1.169607 -0.032097 8 1 0 2.093076 1.168357 -1.595671 9 6 0 0.633719 -0.669386 1.480114 10 1 0 0.570049 -1.277451 2.378449 11 6 0 0.633719 0.669385 1.480115 12 1 0 0.570048 1.277449 2.378450 13 1 0 0.712173 2.387919 0.142347 14 1 0 0.712174 -2.387920 0.142345 15 6 0 -0.440904 0.776970 -0.763239 16 1 0 -0.349285 1.188071 -1.776232 17 6 0 -0.440903 -0.776969 -0.763239 18 1 0 -0.349285 -1.188070 -1.776233 19 8 0 -1.728210 -1.143300 -0.273810 20 8 0 -1.728211 1.143299 -0.273810 21 6 0 -2.342052 0.000000 0.285948 22 1 0 -2.233821 0.000000 1.380565 23 1 0 -3.404596 0.000000 0.013892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400933 1.1622043 1.0594416 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9024279301 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= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO\ENDO PRODUCT MIN BETTER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000434 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585707251 A.U. after 7 cycles NFock= 7 Conv=0.88D-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 -0.000059466 0.000033569 0.000040498 2 6 0.000077250 -0.000026436 -0.000001102 3 6 0.000077253 0.000026436 -0.000001108 4 6 -0.000059470 -0.000033567 0.000040506 5 1 -0.000006765 -0.000023082 -0.000016478 6 1 0.000010129 -0.000025564 0.000014114 7 1 -0.000006761 0.000023082 -0.000016479 8 1 0.000010127 0.000025564 0.000014112 9 6 -0.000023963 0.000096555 0.000004733 10 1 -0.000011930 -0.000044781 -0.000011866 11 6 -0.000023966 -0.000096552 0.000004731 12 1 -0.000011929 0.000044779 -0.000011867 13 1 -0.000004533 -0.000022607 -0.000017104 14 1 -0.000004534 0.000022606 -0.000017106 15 6 0.000024536 -0.000053058 -0.000168007 16 1 -0.000002114 -0.000042753 0.000022085 17 6 0.000024533 0.000053056 -0.000168002 18 1 -0.000002113 0.000042749 0.000022089 19 8 0.000127530 -0.000131756 0.000147095 20 8 0.000127535 0.000131771 0.000147107 21 6 -0.000417383 -0.000000013 0.000186172 22 1 0.000073836 0.000000003 -0.000135467 23 1 0.000082199 -0.000000001 -0.000078655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417383 RMS 0.000083379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133810 RMS 0.000032640 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.30D-06 DEPred=-5.03D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4876D-02 Trust test= 1.25D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00723 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08480 0.08780 0.09214 0.10140 0.10353 Eigenvalues --- 0.11746 0.12151 0.12553 0.15301 0.16000 Eigenvalues --- 0.16852 0.18523 0.21832 0.23898 0.24230 Eigenvalues --- 0.25538 0.25941 0.27247 0.28068 0.28840 Eigenvalues --- 0.29996 0.32699 0.32905 0.33021 0.33085 Eigenvalues --- 0.33194 0.33200 0.33363 0.33381 0.33874 Eigenvalues --- 0.34492 0.35558 0.35921 0.36215 0.37131 Eigenvalues --- 0.39085 0.39442 0.52166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.41273128D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39634 -0.35625 -0.06354 0.02345 Iteration 1 RMS(Cart)= 0.00121728 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R2 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R3 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R4 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R5 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R6 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R7 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R8 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R9 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R10 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R11 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R12 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R13 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R14 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R15 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R16 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R17 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R18 2.93652 -0.00006 0.00076 -0.00056 0.00020 2.93672 R19 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R20 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R21 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R23 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R24 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R25 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 A1 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A2 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A3 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A4 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A5 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A6 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A7 1.88894 0.00001 0.00023 0.00015 0.00038 1.88932 A8 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A9 1.85086 0.00002 0.00011 0.00017 0.00027 1.85113 A10 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A11 1.90046 -0.00003 -0.00030 -0.00031 -0.00061 1.89985 A12 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A13 1.88894 0.00001 0.00023 0.00015 0.00038 1.88932 A14 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A15 1.85086 0.00002 0.00011 0.00017 0.00027 1.85113 A16 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A17 1.90046 -0.00003 -0.00030 -0.00031 -0.00061 1.89985 A18 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A19 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A20 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A21 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A22 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A23 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A24 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A25 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A26 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A27 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A28 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A29 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A30 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A31 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A32 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A33 1.98693 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A34 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A35 1.87154 0.00003 0.00003 0.00059 0.00062 1.87215 A36 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A39 1.98693 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A40 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A41 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A42 1.87154 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.89697 0.00001 0.00049 0.00059 0.00107 1.89805 A44 1.89697 0.00001 0.00049 0.00059 0.00107 1.89805 A45 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A46 1.92988 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A47 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A48 1.92988 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A49 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 -0.95501 0.00001 0.00026 0.00003 0.00029 -0.95472 D2 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D3 1.08184 -0.00001 0.00008 -0.00018 -0.00009 1.08175 D4 1.16773 0.00002 0.00015 0.00032 0.00047 1.16820 D5 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D6 -3.07860 0.00000 -0.00003 0.00011 0.00008 -3.07852 D7 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D8 1.03967 -0.00002 -0.00018 -0.00027 -0.00045 1.03922 D9 -1.04147 -0.00002 -0.00014 -0.00022 -0.00036 -1.04183 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10426 0.00000 -0.00004 0.00007 0.00003 2.10429 D12 -2.10969 0.00000 -0.00028 0.00022 -0.00007 -2.10976 D13 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06914 D16 2.10969 0.00000 0.00028 -0.00022 0.00007 2.10976 D17 -2.06923 0.00000 0.00024 -0.00014 0.00010 -2.06914 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.13333 0.00000 -0.00032 -0.00063 -0.00095 -2.13429 D20 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D21 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D22 -3.12551 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D23 2.14532 -0.00002 -0.00041 -0.00074 -0.00115 2.14417 D24 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D25 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D26 1.06432 0.00000 0.00066 -0.00029 0.00037 1.06469 D27 -3.12662 0.00001 0.00057 0.00017 0.00073 -3.12588 D28 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D29 3.09341 0.00001 0.00083 -0.00019 0.00065 3.09406 D30 -1.09752 0.00002 0.00074 0.00027 0.00101 -1.09651 D31 3.10390 0.00001 0.00005 0.00012 0.00017 3.10408 D32 -1.03137 0.00000 0.00065 -0.00030 0.00035 -1.03101 D33 1.06088 0.00000 0.00056 0.00016 0.00072 1.06160 D34 0.95501 -0.00001 -0.00026 -0.00003 -0.00029 0.95472 D35 -1.16773 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D36 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D37 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D38 0.99746 -0.00001 0.00007 -0.00006 0.00001 0.99747 D39 -1.03967 0.00002 0.00018 0.00027 0.00045 -1.03922 D40 -1.08184 0.00001 -0.00008 0.00018 0.00009 -1.08175 D41 3.07860 0.00000 0.00003 -0.00011 -0.00008 3.07852 D42 1.04147 0.00002 0.00014 0.00022 0.00036 1.04183 D43 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D44 2.13333 0.00000 0.00032 0.00063 0.00095 2.13429 D45 3.12551 0.00000 0.00011 -0.00010 0.00001 3.12551 D46 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01544 D47 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D48 -2.14533 0.00002 0.00041 0.00074 0.00115 -2.14417 D49 -1.06432 0.00000 -0.00066 0.00029 -0.00037 -1.06469 D50 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D51 3.12662 -0.00001 -0.00057 -0.00017 -0.00073 3.12588 D52 -3.09341 -0.00001 -0.00083 0.00019 -0.00065 -3.09406 D53 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D54 1.09753 -0.00002 -0.00074 -0.00027 -0.00101 1.09651 D55 1.03137 0.00000 -0.00065 0.00030 -0.00035 1.03101 D56 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D57 -1.06088 0.00000 -0.00056 -0.00016 -0.00072 -1.06160 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D60 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11990 -0.00002 -0.00070 0.00017 -0.00053 -2.12042 D64 2.13898 -0.00006 -0.00090 -0.00043 -0.00133 2.13765 D65 2.11989 0.00002 0.00070 -0.00017 0.00053 2.12042 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02431 -0.00004 -0.00020 -0.00060 -0.00080 -2.02511 D68 -2.13898 0.00006 0.00090 0.00043 0.00133 -2.13765 D69 2.02431 0.00004 0.00020 0.00060 0.00080 2.02511 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85942 -0.00002 -0.00094 -0.00204 -0.00299 -1.86241 D72 2.31104 -0.00003 -0.00112 -0.00219 -0.00331 2.30773 D73 0.22990 -0.00003 -0.00150 -0.00211 -0.00361 0.22629 D74 1.85942 0.00002 0.00094 0.00204 0.00299 1.86241 D75 -0.22990 0.00003 0.00150 0.00211 0.00361 -0.22629 D76 -2.31104 0.00003 0.00112 0.00219 0.00331 -2.30773 D77 0.38401 -0.00007 -0.00257 -0.00363 -0.00620 0.37781 D78 -1.72964 0.00003 -0.00242 -0.00258 -0.00500 -1.73465 D79 2.44290 -0.00007 -0.00322 -0.00274 -0.00596 2.43694 D80 -0.38401 0.00007 0.00257 0.00363 0.00620 -0.37781 D81 1.72964 -0.00003 0.00242 0.00258 0.00500 1.73465 D82 -2.44290 0.00007 0.00322 0.00274 0.00596 -2.43694 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008304 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-1.518500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038892 -0.778011 -0.557078 2 6 0 0.732829 -1.294643 0.115635 3 6 0 0.732828 1.294643 0.115639 4 6 0 2.038891 0.778014 -0.557075 5 1 0 2.903568 -1.169729 -0.012957 6 1 0 2.103800 -1.168549 -1.580630 7 1 0 2.903568 1.169730 -0.012953 8 1 0 2.103800 1.168555 -1.580626 9 6 0 0.627719 -0.669401 1.487128 10 1 0 0.558317 -1.277604 2.384914 11 6 0 0.627719 0.669397 1.487130 12 1 0 0.558316 1.277596 2.384919 13 1 0 0.713928 2.387935 0.149733 14 1 0 0.713929 -2.387935 0.149725 15 6 0 -0.434778 0.777024 -0.761388 16 1 0 -0.338698 1.188055 -1.774013 17 6 0 -0.434778 -0.777021 -0.761391 18 1 0 -0.338698 -1.188049 -1.774017 19 8 0 -1.723644 -1.143570 -0.276671 20 8 0 -1.723644 1.143571 -0.276667 21 6 0 -2.342942 -0.000001 0.277074 22 1 0 -2.243971 -0.000002 1.372438 23 1 0 -3.402826 -0.000001 -0.005107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557322 0.000000 3 C 2.540521 2.589287 0.000000 4 C 1.556024 2.540521 1.557322 0.000000 5 H 1.094155 2.178130 3.286606 2.199416 0.000000 6 H 1.097448 2.184668 3.290016 2.200223 1.759894 7 H 2.199416 3.286606 2.178130 1.094155 2.339459 8 H 2.200223 3.290017 2.184668 1.097448 2.926566 9 C 2.486359 1.510949 2.397811 2.874923 2.771294 10 H 3.331218 2.276044 3.434606 3.882392 3.355835 11 C 2.874923 2.397811 1.510949 2.486359 3.288181 12 H 3.882392 3.434606 2.276044 3.331218 4.152038 13 H 3.504043 3.682784 1.093986 2.201579 4.180665 14 H 2.201579 1.093986 3.682784 3.504043 2.510978 15 C 2.928979 2.534616 1.549326 2.482093 3.936312 16 H 3.316516 3.298898 2.174929 2.702222 4.378671 17 C 2.482093 1.549326 2.534616 2.928979 3.443679 18 H 2.702222 2.174929 3.298899 3.316517 3.689710 19 O 3.790638 2.492185 3.483252 4.234121 4.634795 20 O 4.234121 3.483253 2.492185 3.790638 5.179961 21 C 4.527867 3.341037 3.341037 4.527867 5.383145 22 H 4.761433 3.480946 3.480946 4.761433 5.457540 23 H 5.524696 4.335242 4.335241 5.524696 6.413964 6 7 8 9 10 6 H 0.000000 7 H 2.926566 0.000000 8 H 2.337104 1.759894 0.000000 9 C 3.440799 3.288181 3.868851 0.000000 10 H 4.257458 4.152038 4.908943 1.086622 0.000000 11 C 3.868851 2.771294 3.440799 1.338798 2.145145 12 H 4.908943 3.355835 4.257458 2.145145 2.555201 13 H 4.192192 2.510978 2.532345 3.338167 4.296094 14 H 2.532345 4.180665 4.192192 2.179320 2.500624 15 C 3.301634 3.443679 2.696076 2.876955 3.886766 16 H 3.399526 3.689710 2.450220 3.875454 4.917397 17 C 2.696076 3.936312 3.301634 2.489240 3.337073 18 H 2.450220 4.378671 3.399527 3.440643 4.255510 19 O 4.043546 5.179961 4.657848 2.977369 3.508467 20 O 4.657848 4.634795 4.043546 3.453513 4.260687 21 C 4.958839 5.383145 4.958839 3.276760 3.806910 22 H 5.384164 5.457540 5.384164 2.950907 3.241942 23 H 5.845572 6.413964 5.845572 4.349731 4.799492 11 12 13 14 15 11 C 0.000000 12 H 1.086622 0.000000 13 H 2.179320 2.500624 0.000000 14 H 3.338167 4.296094 4.775869 0.000000 15 C 2.489240 3.337073 2.178234 3.488068 0.000000 16 H 3.440643 4.255510 2.499707 4.194818 1.097081 17 C 2.876955 3.886766 3.488068 2.178234 1.554045 18 H 3.875454 4.917397 4.194818 2.499707 2.212727 19 O 3.453512 4.260686 4.312204 2.769841 2.363220 20 O 2.977370 3.508468 2.769841 4.312204 1.424952 21 C 3.276760 3.806910 3.881096 3.881096 2.307219 22 H 2.950907 3.241942 3.993297 3.993297 2.903475 23 H 4.349730 4.799492 4.761709 4.761709 3.159911 16 17 18 19 20 16 H 0.000000 17 C 2.212727 0.000000 18 H 2.376104 1.097081 0.000000 19 O 3.097835 1.424952 2.040122 0.000000 20 O 2.040122 2.363220 3.097835 2.287141 0.000000 21 C 3.104098 2.307219 3.104098 1.413476 1.413476 22 H 3.865450 2.903475 3.865450 2.073174 2.073174 23 H 3.732209 3.159911 3.732209 2.049671 2.049671 21 22 23 21 C 0.000000 22 H 1.099827 0.000000 23 H 1.096804 1.800160 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.034088 -0.778012 -0.570925 2 6 0 0.731211 -1.294643 0.107938 3 6 0 0.731211 1.294643 0.107938 4 6 0 2.034088 0.778012 -0.570925 5 1 0 2.901320 -1.169729 -0.030886 6 1 0 2.094171 -1.168552 -1.594771 7 1 0 2.901320 1.169730 -0.030886 8 1 0 2.094171 1.168552 -1.594771 9 6 0 0.632568 -0.669399 1.479910 10 1 0 0.567399 -1.277601 2.378015 11 6 0 0.632568 0.669399 1.479910 12 1 0 0.567399 1.277600 2.378015 13 1 0 0.712472 2.387935 0.142119 14 1 0 0.712472 -2.387935 0.142118 15 6 0 -0.440517 0.777022 -0.763574 16 1 0 -0.349212 1.188052 -1.776642 17 6 0 -0.440517 -0.777022 -0.763574 18 1 0 -0.349212 -1.188052 -1.776642 19 8 0 -1.727083 -1.143571 -0.272784 20 8 0 -1.727084 1.143571 -0.272784 21 6 0 -2.343764 0.000000 0.283872 22 1 0 -2.239631 0.000000 1.378758 23 1 0 -3.404967 0.000000 0.006692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404773 1.1623276 1.0593464 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9088512506 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO\ENDO PRODUCT MIN BETTER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000235 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709200 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.000019354 -0.000026445 0.000028171 2 6 0.000010917 -0.000040948 -0.000101346 3 6 0.000010914 0.000040951 -0.000101346 4 6 0.000019350 0.000026442 0.000028172 5 1 -0.000014887 0.000007322 -0.000019142 6 1 0.000003053 0.000002574 0.000007330 7 1 -0.000014885 -0.000007321 -0.000019141 8 1 0.000003053 -0.000002572 0.000007327 9 6 -0.000014494 0.000122058 0.000036809 10 1 -0.000004128 -0.000033742 0.000013923 11 6 -0.000014495 -0.000122058 0.000036812 12 1 -0.000004128 0.000033741 0.000013922 13 1 -0.000003033 -0.000043218 0.000003970 14 1 -0.000003034 0.000043219 0.000003970 15 6 0.000045640 -0.000167140 -0.000033106 16 1 0.000001558 -0.000024899 0.000025950 17 6 0.000045632 0.000167137 -0.000033102 18 1 0.000001560 0.000024898 0.000025951 19 8 -0.000065595 -0.000092901 0.000071034 20 8 -0.000065593 0.000092905 0.000071040 21 6 0.000025615 -0.000000001 -0.000002466 22 1 -0.000027027 0.000000001 -0.000056667 23 1 0.000044651 -0.000000001 -0.000008064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167140 RMS 0.000050525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110939 RMS 0.000021305 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.95D-06 DEPred=-1.52D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1531D-02 Trust test= 1.28D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05514 0.06535 0.06881 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08443 0.08791 0.09270 0.10145 0.10581 Eigenvalues --- 0.11747 0.12150 0.12699 0.15076 0.16000 Eigenvalues --- 0.16847 0.18526 0.21790 0.24093 0.24229 Eigenvalues --- 0.25538 0.25927 0.27386 0.28068 0.28676 Eigenvalues --- 0.30308 0.32830 0.32905 0.33021 0.33154 Eigenvalues --- 0.33194 0.33212 0.33381 0.33385 0.33901 Eigenvalues --- 0.34225 0.35736 0.35933 0.36215 0.37029 Eigenvalues --- 0.39097 0.39559 0.52345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.56912275D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34970 -0.40293 0.04037 0.01286 -0.00001 Iteration 1 RMS(Cart)= 0.00072140 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R2 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R3 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R4 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R5 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R8 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R9 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R10 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R12 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R13 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R15 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R16 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R17 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R18 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R19 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R22 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R24 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R25 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 A1 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A2 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A3 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A4 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A5 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A6 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A7 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A8 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A9 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A10 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A11 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A12 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A13 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A14 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A15 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A16 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A17 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A18 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A21 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A22 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A23 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A24 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A25 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A26 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A27 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A28 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A29 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A30 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A31 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A32 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A33 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A34 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A35 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A36 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A40 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A42 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88557 A46 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A47 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A48 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A49 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D2 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D3 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D4 1.16820 0.00000 0.00014 -0.00005 0.00008 1.16828 D5 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D6 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D7 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D8 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D9 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D12 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D13 -2.10429 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06914 0.00000 -0.00002 -0.00008 -0.00010 2.06904 D16 2.10976 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D17 -2.06914 0.00000 0.00002 0.00008 0.00010 -2.06904 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.13429 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D20 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D21 0.01544 0.00000 -0.00017 0.00003 -0.00015 0.01529 D22 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D23 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14369 D24 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D25 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D26 1.06469 -0.00001 0.00010 -0.00004 0.00006 1.06475 D27 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D28 0.94596 0.00002 0.00014 0.00015 0.00029 0.94626 D29 3.09406 0.00001 0.00018 0.00006 0.00024 3.09430 D30 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D31 3.10408 0.00000 0.00005 -0.00006 -0.00002 3.10406 D32 -1.03101 -0.00001 0.00009 -0.00016 -0.00007 -1.03108 D33 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D34 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D35 -1.16820 0.00000 -0.00014 0.00005 -0.00008 -1.16828 D36 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D37 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D38 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D39 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D40 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D41 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D42 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D43 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D44 2.13429 -0.00001 0.00026 -0.00001 0.00025 2.13454 D45 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D46 -0.01544 0.00000 0.00017 -0.00003 0.00015 -0.01529 D47 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D48 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14369 D49 -1.06469 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D50 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D51 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D52 -3.09406 -0.00001 -0.00018 -0.00006 -0.00024 -3.09430 D53 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94626 D54 1.09651 0.00000 -0.00026 0.00005 -0.00021 1.09630 D55 1.03101 0.00001 -0.00009 0.00016 0.00007 1.03108 D56 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D57 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.14093 0.00000 -0.00020 -0.00002 -0.00021 3.14072 D60 -3.14093 0.00000 0.00020 0.00002 0.00021 -3.14072 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12042 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D64 2.13765 -0.00001 -0.00036 0.00002 -0.00034 2.13730 D65 2.12042 0.00000 0.00014 -0.00006 0.00008 2.12051 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D68 -2.13765 0.00001 0.00036 -0.00002 0.00034 -2.13730 D69 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86241 -0.00002 -0.00084 -0.00091 -0.00175 -1.86416 D72 2.30773 -0.00001 -0.00091 -0.00081 -0.00172 2.30601 D73 0.22629 -0.00001 -0.00099 -0.00080 -0.00179 0.22450 D74 1.86241 0.00002 0.00084 0.00091 0.00175 1.86416 D75 -0.22629 0.00001 0.00099 0.00080 0.00179 -0.22450 D76 -2.30773 0.00001 0.00091 0.00081 0.00172 -2.30601 D77 0.37781 -0.00001 -0.00170 -0.00127 -0.00297 0.37484 D78 -1.73465 -0.00003 -0.00126 -0.00186 -0.00312 -1.73777 D79 2.43694 -0.00001 -0.00161 -0.00147 -0.00307 2.43387 D80 -0.37781 0.00001 0.00170 0.00127 0.00297 -0.37484 D81 1.73465 0.00003 0.00126 0.00186 0.00312 1.73777 D82 -2.43694 0.00001 0.00161 0.00147 0.00307 -2.43387 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005558 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.132819D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039134 -0.777988 -0.557287 2 6 0 0.733184 -1.294555 0.115574 3 6 0 0.733184 1.294555 0.115578 4 6 0 2.039133 0.777991 -0.557284 5 1 0 2.903909 -1.169736 -0.013381 6 1 0 2.103905 -1.168526 -1.580849 7 1 0 2.903908 1.169737 -0.013377 8 1 0 2.103905 1.168532 -1.580845 9 6 0 0.628028 -0.669377 1.487172 10 1 0 0.558415 -1.277767 2.384848 11 6 0 0.628028 0.669372 1.487174 12 1 0 0.558415 1.277760 2.384852 13 1 0 0.714221 2.387803 0.149643 14 1 0 0.714222 -2.387803 0.149635 15 6 0 -0.434785 0.776904 -0.760934 16 1 0 -0.339225 1.187808 -1.773633 17 6 0 -0.434785 -0.776902 -0.760936 18 1 0 -0.339225 -1.187802 -1.773637 19 8 0 -1.723198 -1.143826 -0.275246 20 8 0 -1.723198 1.143826 -0.275242 21 6 0 -2.343476 -0.000001 0.277019 22 1 0 -2.246912 -0.000003 1.372516 23 1 0 -3.402660 -0.000001 -0.007600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540411 2.589111 0.000000 4 C 1.555979 2.540411 1.557269 0.000000 5 H 1.094137 2.178131 3.286549 2.199388 0.000000 6 H 1.097449 2.184630 3.289911 2.200184 1.759819 7 H 2.199388 3.286549 2.178131 1.094137 2.339473 8 H 2.200184 3.289911 2.184630 1.097449 2.926508 9 C 2.486528 1.511022 2.397781 2.875046 2.771579 10 H 3.331435 2.276056 3.434672 3.882629 3.356264 11 C 2.875046 2.397781 1.511022 2.486528 3.288406 12 H 3.882629 3.434672 2.276056 3.331435 4.152481 13 H 3.503909 3.682565 1.093943 2.201507 4.180597 14 H 2.201507 1.093943 3.682565 3.503909 2.510974 15 C 2.929067 2.534435 1.549318 2.482286 3.936384 16 H 3.316691 3.298680 2.174989 2.702600 4.378860 17 C 2.482286 1.549318 2.534435 2.929067 3.443839 18 H 2.702600 2.174989 3.298680 3.316691 3.690087 19 O 3.790583 2.491841 3.483139 4.234154 4.634583 20 O 4.234154 3.483139 2.491841 3.790583 5.179890 21 C 4.528642 3.341822 3.341822 4.528642 5.384019 22 H 4.764409 3.483783 3.483783 4.764409 5.460764 23 H 5.524540 4.335465 4.335464 5.524540 6.414134 6 7 8 9 10 6 H 0.000000 7 H 2.926508 0.000000 8 H 2.337058 1.759819 0.000000 9 C 3.440946 3.288406 3.868959 0.000000 10 H 4.257607 4.152481 4.909138 1.086650 0.000000 11 C 3.868959 2.771578 3.440946 1.338749 2.145231 12 H 4.909138 3.356264 4.257607 2.145231 2.555527 13 H 4.192052 2.510974 2.532278 3.338078 4.296141 14 H 2.532278 4.180597 4.192052 2.179317 2.500526 15 C 3.301804 3.443839 2.696400 2.876678 3.886395 16 H 3.399759 3.690087 2.450801 3.875250 4.917091 17 C 2.696400 3.936384 3.301804 2.489000 3.336656 18 H 2.450801 4.378860 3.399759 3.440526 4.255214 19 O 4.043751 5.179889 4.658144 2.976488 3.507106 20 O 4.658143 4.634583 4.043751 3.452835 4.259806 21 C 4.959468 5.384019 4.959468 3.277556 3.807440 22 H 5.386782 5.460764 5.386782 2.954064 3.244590 23 H 5.844897 6.414134 5.844897 4.350730 4.800688 11 12 13 14 15 11 C 0.000000 12 H 1.086650 0.000000 13 H 2.179317 2.500526 0.000000 14 H 3.338078 4.296141 4.775607 0.000000 15 C 2.489000 3.336656 2.178155 3.487797 0.000000 16 H 3.440526 4.255214 2.499746 4.194485 1.097057 17 C 2.876678 3.886395 3.487797 2.178155 1.553806 18 H 3.875250 4.917091 4.194485 2.499746 2.212413 19 O 3.452835 4.259806 4.312069 2.769299 2.363282 20 O 2.976488 3.507106 2.769299 4.312069 1.424969 21 C 3.277556 3.807440 3.881668 3.881668 2.307386 22 H 2.954064 3.244590 3.995666 3.995666 2.904995 23 H 4.350730 4.800688 4.761832 4.761832 3.159015 16 17 18 19 20 16 H 0.000000 17 C 2.212413 0.000000 18 H 2.375609 1.097057 0.000000 19 O 3.097912 1.424969 2.040219 0.000000 20 O 2.040219 2.363282 3.097912 2.287651 0.000000 21 C 3.103721 2.307386 3.103721 1.413533 1.413533 22 H 3.866318 2.904995 3.866318 2.073096 2.073096 23 H 3.730200 3.159015 3.730200 2.049528 2.049528 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.034370 -0.777989 -0.570708 2 6 0 0.731375 -1.294555 0.107858 3 6 0 0.731375 1.294555 0.107858 4 6 0 2.034370 0.777989 -0.570708 5 1 0 2.901515 -1.169736 -0.030588 6 1 0 2.094665 -1.168529 -1.594543 7 1 0 2.901515 1.169736 -0.030588 8 1 0 2.094665 1.168529 -1.594543 9 6 0 0.632218 -0.669374 1.479901 10 1 0 0.566531 -1.277764 2.377874 11 6 0 0.632218 0.669374 1.479901 12 1 0 0.566531 1.277763 2.377874 13 1 0 0.712561 2.387803 0.142003 14 1 0 0.712562 -2.387803 0.142003 15 6 0 -0.440416 0.776903 -0.763538 16 1 0 -0.349285 1.187805 -1.776646 17 6 0 -0.440416 -0.776903 -0.763538 18 1 0 -0.349285 -1.187805 -1.776646 19 8 0 -1.726692 -1.143826 -0.272217 20 8 0 -1.726692 1.143826 -0.272217 21 6 0 -2.344550 0.000000 0.282753 22 1 0 -2.243196 0.000000 1.377817 23 1 0 -3.404968 0.000000 0.002769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622974 1.0592405 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066125720 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO\ENDO PRODUCT MIN BETTER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.000011614 -0.000031904 0.000011099 2 6 -0.000002230 -0.000024172 -0.000058638 3 6 -0.000002232 0.000024173 -0.000058637 4 6 0.000011613 0.000031903 0.000011100 5 1 -0.000009773 0.000003228 -0.000003621 6 1 -0.000003103 0.000002653 0.000004464 7 1 -0.000009772 -0.000003227 -0.000003621 8 1 -0.000003104 -0.000002652 0.000004463 9 6 -0.000001248 0.000043690 0.000021207 10 1 -0.000001152 -0.000010982 0.000005485 11 6 -0.000001246 -0.000043690 0.000021209 12 1 -0.000001153 0.000010982 0.000005483 13 1 -0.000002362 -0.000015219 0.000005292 14 1 -0.000002362 0.000015218 0.000005292 15 6 0.000055848 -0.000081965 -0.000014329 16 1 0.000008410 -0.000006891 0.000005133 17 6 0.000055842 0.000081964 -0.000014327 18 1 0.000008411 0.000006891 0.000005133 19 8 -0.000045290 0.000011990 0.000043616 20 8 -0.000045291 -0.000011987 0.000043618 21 6 0.000004605 -0.000000002 -0.000061459 22 1 -0.000010139 0.000000000 -0.000002656 23 1 -0.000015887 0.000000000 0.000024694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081965 RMS 0.000026868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066626 RMS 0.000011598 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.03D-07 DEPred=-3.13D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05546 0.06535 0.06875 Eigenvalues --- 0.07563 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08444 0.08785 0.09667 0.10147 0.10450 Eigenvalues --- 0.11750 0.12153 0.12470 0.14617 0.16000 Eigenvalues --- 0.16845 0.18528 0.20202 0.24229 0.24779 Eigenvalues --- 0.25538 0.25810 0.27423 0.28068 0.28581 Eigenvalues --- 0.30133 0.32889 0.32905 0.33021 0.33194 Eigenvalues --- 0.33195 0.33229 0.33340 0.33381 0.33903 Eigenvalues --- 0.34494 0.35086 0.35941 0.36215 0.36340 Eigenvalues --- 0.39103 0.39353 0.51257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.18126353D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12572 -0.02714 -0.18729 0.08293 0.00578 Iteration 1 RMS(Cart)= 0.00014386 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R2 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R3 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R4 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R5 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R6 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R7 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R8 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R9 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R10 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R15 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R16 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R17 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R18 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R25 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 A1 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A2 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A3 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A4 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A5 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A6 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A7 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A8 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A9 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A10 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A11 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A12 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A13 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A14 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A15 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A16 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A17 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A18 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A21 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A22 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A23 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A24 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A26 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A27 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A28 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A29 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A30 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A31 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A32 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A33 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A34 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A35 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A36 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A40 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A41 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A47 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A48 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A49 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D2 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D3 1.08160 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D4 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D5 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D6 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D7 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D8 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D9 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D12 -2.10975 0.00000 0.00003 0.00000 0.00004 -2.10971 D13 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D16 2.10975 0.00000 -0.00003 0.00000 -0.00004 2.10971 D17 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D20 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D21 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D22 -3.12545 0.00001 0.00003 0.00003 0.00007 -3.12538 D23 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D24 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D25 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D26 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06476 D27 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D28 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D29 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D30 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D31 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D32 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D33 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D34 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D35 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D36 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D37 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D38 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D39 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D40 -1.08160 0.00001 0.00005 0.00004 0.00009 -1.08150 D41 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D42 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D43 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D44 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D45 3.12545 -0.00001 -0.00003 -0.00003 -0.00007 3.12538 D46 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D47 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D48 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D49 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06476 D50 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D51 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D52 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D53 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D54 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D55 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D56 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D57 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D60 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12047 D64 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D65 2.12051 0.00000 -0.00003 0.00000 -0.00003 2.12047 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D68 -2.13730 0.00000 -0.00004 0.00010 0.00006 -2.13724 D69 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86416 -0.00001 -0.00030 -0.00015 -0.00045 -1.86461 D72 2.30601 -0.00001 -0.00029 -0.00011 -0.00039 2.30562 D73 0.22450 0.00000 -0.00025 -0.00016 -0.00040 0.22410 D74 1.86416 0.00001 0.00030 0.00015 0.00045 1.86461 D75 -0.22450 0.00000 0.00025 0.00016 0.00040 -0.22410 D76 -2.30601 0.00001 0.00029 0.00010 0.00039 -2.30562 D77 0.37484 -0.00001 -0.00042 -0.00027 -0.00069 0.37415 D78 -1.73777 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D79 2.43387 0.00001 -0.00035 -0.00008 -0.00042 2.43345 D80 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D81 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 D82 -2.43387 -0.00001 0.00035 0.00008 0.00042 -2.43345 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001185 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.961186D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,4) 1.556 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,9) 1.511 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5493 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,11) 1.511 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0939 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3387 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,20) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,19) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0997 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.3728 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.2239 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.5384 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.98 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.8462 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.8328 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.2597 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.069 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.0767 -DE/DX = 0.0 ! ! A10 A(9,2,14) 112.5825 -DE/DX = 0.0 ! ! A11 A(9,2,17) 108.8345 -DE/DX = 0.0 ! ! A12 A(14,2,17) 109.7826 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.2597 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.069 -DE/DX = 0.0 ! ! A15 A(4,3,15) 106.0767 -DE/DX = 0.0 ! ! A16 A(11,3,13) 112.5825 -DE/DX = 0.0 ! ! A17 A(11,3,15) 108.8345 -DE/DX = 0.0 ! ! A18 A(13,3,15) 109.7826 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.3728 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.98 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.8462 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.2239 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.5384 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.8328 -DE/DX = 0.0 ! ! A25 A(2,9,10) 121.5123 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.4404 -DE/DX = 0.0 ! ! A27 A(10,9,11) 124.0472 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.4404 -DE/DX = 0.0 ! ! A29 A(3,11,12) 121.5123 -DE/DX = 0.0 ! ! A30 A(9,11,12) 124.0472 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3556 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.7505 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9964 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.2744 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.9215 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3556 -DE/DX = 0.0 ! ! A39 A(2,17,19) 113.7505 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9964 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.9215 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.2744 -DE/DX = 0.0 ! ! A43 A(17,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(15,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5275 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8076 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5275 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8076 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.7007 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.7878 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 61.971 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.9377 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -57.1495 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -176.3907 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.3722 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.5406 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -59.7006 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.5731 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.8797 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.5731 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.5473 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.8797 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.5473 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -122.2999 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.7489 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.876 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -179.0752 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 122.8247 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -57.1265 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -62.068 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 61.0057 -DE/DX = 0.0 ! ! D27 D(1,2,17,19) -179.0979 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 54.2165 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) 177.2902 -DE/DX = 0.0 ! ! D30 D(9,2,17,19) -62.8134 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 177.8495 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) -59.0767 -DE/DX = 0.0 ! ! D33 D(14,2,17,19) 60.8196 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7007 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.9377 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.3722 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.7878 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 57.1495 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.5406 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -61.9709 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 176.3907 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 59.7006 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.7489 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 122.2999 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 179.0752 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.876 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 57.1265 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -122.8247 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -61.0057 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 62.068 -DE/DX = 0.0 ! ! D51 D(4,3,15,20) 179.0979 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) -177.2902 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -54.2165 -DE/DX = 0.0 ! ! D54 D(11,3,15,20) 62.8134 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) 59.0767 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -177.8495 -DE/DX = 0.0 ! ! D57 D(13,3,15,20) -60.8196 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 179.9498 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -179.9498 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.4961 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 122.4585 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.4961 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -116.0454 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -122.4585 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 116.0454 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -106.8085 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 132.1247 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 12.863 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) 106.8085 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -12.863 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -132.1247 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 21.477 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) -99.5667 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) 139.4505 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -21.477 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) 99.5667 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) -139.4505 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039134 -0.777988 -0.557287 2 6 0 0.733184 -1.294555 0.115574 3 6 0 0.733184 1.294555 0.115578 4 6 0 2.039133 0.777991 -0.557284 5 1 0 2.903909 -1.169736 -0.013381 6 1 0 2.103905 -1.168526 -1.580849 7 1 0 2.903908 1.169737 -0.013377 8 1 0 2.103905 1.168532 -1.580845 9 6 0 0.628028 -0.669377 1.487172 10 1 0 0.558415 -1.277767 2.384848 11 6 0 0.628028 0.669372 1.487174 12 1 0 0.558415 1.277760 2.384852 13 1 0 0.714221 2.387803 0.149643 14 1 0 0.714222 -2.387803 0.149635 15 6 0 -0.434785 0.776904 -0.760934 16 1 0 -0.339225 1.187808 -1.773633 17 6 0 -0.434785 -0.776902 -0.760936 18 1 0 -0.339225 -1.187802 -1.773637 19 8 0 -1.723198 -1.143826 -0.275246 20 8 0 -1.723198 1.143826 -0.275242 21 6 0 -2.343476 -0.000001 0.277019 22 1 0 -2.246912 -0.000003 1.372516 23 1 0 -3.402660 -0.000001 -0.007600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540411 2.589111 0.000000 4 C 1.555979 2.540411 1.557269 0.000000 5 H 1.094137 2.178131 3.286549 2.199388 0.000000 6 H 1.097449 2.184630 3.289911 2.200184 1.759819 7 H 2.199388 3.286549 2.178131 1.094137 2.339473 8 H 2.200184 3.289911 2.184630 1.097449 2.926508 9 C 2.486528 1.511022 2.397781 2.875046 2.771579 10 H 3.331435 2.276056 3.434672 3.882629 3.356264 11 C 2.875046 2.397781 1.511022 2.486528 3.288406 12 H 3.882629 3.434672 2.276056 3.331435 4.152481 13 H 3.503909 3.682565 1.093943 2.201507 4.180597 14 H 2.201507 1.093943 3.682565 3.503909 2.510974 15 C 2.929067 2.534435 1.549318 2.482286 3.936384 16 H 3.316691 3.298680 2.174989 2.702600 4.378860 17 C 2.482286 1.549318 2.534435 2.929067 3.443839 18 H 2.702600 2.174989 3.298680 3.316691 3.690087 19 O 3.790583 2.491841 3.483139 4.234154 4.634583 20 O 4.234154 3.483139 2.491841 3.790583 5.179890 21 C 4.528642 3.341822 3.341822 4.528642 5.384019 22 H 4.764409 3.483783 3.483783 4.764409 5.460764 23 H 5.524540 4.335465 4.335464 5.524540 6.414134 6 7 8 9 10 6 H 0.000000 7 H 2.926508 0.000000 8 H 2.337058 1.759819 0.000000 9 C 3.440946 3.288406 3.868959 0.000000 10 H 4.257607 4.152481 4.909138 1.086650 0.000000 11 C 3.868959 2.771578 3.440946 1.338749 2.145231 12 H 4.909138 3.356264 4.257607 2.145231 2.555527 13 H 4.192052 2.510974 2.532278 3.338078 4.296141 14 H 2.532278 4.180597 4.192052 2.179317 2.500526 15 C 3.301804 3.443839 2.696400 2.876678 3.886395 16 H 3.399759 3.690087 2.450801 3.875250 4.917091 17 C 2.696400 3.936384 3.301804 2.489000 3.336656 18 H 2.450801 4.378860 3.399759 3.440526 4.255214 19 O 4.043751 5.179889 4.658144 2.976488 3.507106 20 O 4.658143 4.634583 4.043751 3.452835 4.259806 21 C 4.959468 5.384019 4.959468 3.277556 3.807440 22 H 5.386782 5.460764 5.386782 2.954064 3.244590 23 H 5.844897 6.414134 5.844897 4.350730 4.800688 11 12 13 14 15 11 C 0.000000 12 H 1.086650 0.000000 13 H 2.179317 2.500526 0.000000 14 H 3.338078 4.296141 4.775607 0.000000 15 C 2.489000 3.336656 2.178155 3.487797 0.000000 16 H 3.440526 4.255214 2.499746 4.194485 1.097057 17 C 2.876678 3.886395 3.487797 2.178155 1.553806 18 H 3.875250 4.917091 4.194485 2.499746 2.212413 19 O 3.452835 4.259806 4.312069 2.769299 2.363282 20 O 2.976488 3.507106 2.769299 4.312069 1.424969 21 C 3.277556 3.807440 3.881668 3.881668 2.307386 22 H 2.954064 3.244590 3.995666 3.995666 2.904995 23 H 4.350730 4.800688 4.761832 4.761832 3.159015 16 17 18 19 20 16 H 0.000000 17 C 2.212413 0.000000 18 H 2.375609 1.097057 0.000000 19 O 3.097912 1.424969 2.040219 0.000000 20 O 2.040219 2.363282 3.097912 2.287651 0.000000 21 C 3.103721 2.307386 3.103721 1.413533 1.413533 22 H 3.866318 2.904995 3.866318 2.073096 2.073096 23 H 3.730200 3.159015 3.730200 2.049528 2.049528 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.034370 -0.777989 -0.570708 2 6 0 0.731375 -1.294555 0.107858 3 6 0 0.731375 1.294555 0.107858 4 6 0 2.034370 0.777989 -0.570708 5 1 0 2.901515 -1.169736 -0.030588 6 1 0 2.094665 -1.168529 -1.594543 7 1 0 2.901515 1.169736 -0.030588 8 1 0 2.094665 1.168529 -1.594543 9 6 0 0.632218 -0.669374 1.479901 10 1 0 0.566531 -1.277764 2.377874 11 6 0 0.632218 0.669374 1.479901 12 1 0 0.566531 1.277763 2.377874 13 1 0 0.712561 2.387803 0.142003 14 1 0 0.712562 -2.387803 0.142003 15 6 0 -0.440416 0.776903 -0.763538 16 1 0 -0.349285 1.187805 -1.776646 17 6 0 -0.440416 -0.776903 -0.763538 18 1 0 -0.349285 -1.187805 -1.776646 19 8 0 -1.726692 -1.143826 -0.272217 20 8 0 -1.726692 1.143826 -0.272217 21 6 0 -2.344550 0.000000 0.282753 22 1 0 -2.243196 0.000000 1.377817 23 1 0 -3.404968 0.000000 0.002769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622974 1.0592405 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111680 0.327552 -0.043914 0.351543 0.367223 0.360620 2 C 0.327552 5.082384 0.008009 -0.043914 -0.025572 -0.036319 3 C -0.043914 0.008009 5.082384 0.327552 0.001518 0.001133 4 C 0.351543 -0.043914 0.327552 5.111680 -0.030269 -0.032473 5 H 0.367223 -0.025572 0.001518 -0.030269 0.583397 -0.036783 6 H 0.360620 -0.036319 0.001133 -0.032473 -0.036783 0.605968 7 H -0.030269 0.001518 -0.025572 0.367223 -0.009863 0.004279 8 H -0.032473 0.001133 -0.036319 0.360620 0.004279 -0.008683 9 C -0.029883 0.360505 -0.045469 -0.030771 -0.004543 0.005205 10 H 0.003026 -0.042708 0.005446 -0.000116 0.000506 -0.000170 11 C -0.030771 -0.045469 0.360505 -0.029883 0.002201 0.000968 12 H -0.000116 0.005446 -0.042708 0.003026 -0.000009 0.000018 13 H 0.005288 0.000148 0.369219 -0.036562 -0.000133 -0.000157 14 H -0.036562 0.369219 0.000148 0.005288 -0.002562 -0.001858 15 C -0.016249 -0.048107 0.343219 -0.033795 0.000220 0.001435 16 H 0.000491 0.002838 -0.064674 0.000160 0.000020 -0.000441 17 C -0.033795 0.343219 -0.048107 -0.016249 0.003783 -0.005205 18 H 0.000160 -0.064674 0.002838 0.000491 -0.000230 0.006535 19 O 0.002811 -0.049862 0.000024 0.000215 -0.000061 0.000069 20 O 0.000215 0.000024 -0.049862 0.002811 0.000001 0.000001 21 C -0.000047 0.000408 0.000408 -0.000047 0.000002 -0.000008 22 H -0.000086 0.002649 0.002649 -0.000086 0.000001 -0.000003 23 H 0.000014 -0.000444 -0.000444 0.000014 0.000000 0.000000 7 8 9 10 11 12 1 C -0.030269 -0.032473 -0.029883 0.003026 -0.030771 -0.000116 2 C 0.001518 0.001133 0.360505 -0.042708 -0.045469 0.005446 3 C -0.025572 -0.036319 -0.045469 0.005446 0.360505 -0.042708 4 C 0.367223 0.360620 -0.030771 -0.000116 -0.029883 0.003026 5 H -0.009863 0.004279 -0.004543 0.000506 0.002201 -0.000009 6 H 0.004279 -0.008683 0.005205 -0.000170 0.000968 0.000018 7 H 0.583397 -0.036783 0.002201 -0.000009 -0.004543 0.000506 8 H -0.036783 0.605968 0.000968 0.000018 0.005205 -0.000170 9 C 0.002201 0.000968 4.941697 0.367828 0.664726 -0.047095 10 H -0.000009 0.000018 0.367828 0.592201 -0.047095 -0.006758 11 C -0.004543 0.005205 0.664726 -0.047095 4.941697 0.367828 12 H 0.000506 -0.000170 -0.047095 -0.006758 0.367828 0.592201 13 H -0.002562 -0.001858 0.006232 -0.000137 -0.036686 -0.005661 14 H -0.000133 -0.000157 -0.036686 -0.005661 0.006232 -0.000137 15 C 0.003783 -0.005205 -0.028431 0.000063 -0.026687 0.002309 16 H -0.000230 0.006535 0.000872 0.000019 0.005960 -0.000173 17 C 0.000220 0.001435 -0.026687 0.002309 -0.028431 0.000063 18 H 0.000020 -0.000441 0.005960 -0.000173 0.000872 0.000019 19 O 0.000001 0.000001 0.005344 0.000132 -0.000935 -0.000027 20 O -0.000061 0.000069 -0.000935 -0.000027 0.005344 0.000132 21 C 0.000002 -0.000008 0.001171 -0.000082 0.001171 -0.000082 22 H 0.000001 -0.000003 0.001422 0.000313 0.001422 0.000313 23 H 0.000000 0.000000 0.000368 -0.000003 0.000368 -0.000003 13 14 15 16 17 18 1 C 0.005288 -0.036562 -0.016249 0.000491 -0.033795 0.000160 2 C 0.000148 0.369219 -0.048107 0.002838 0.343219 -0.064674 3 C 0.369219 0.000148 0.343219 -0.064674 -0.048107 0.002838 4 C -0.036562 0.005288 -0.033795 0.000160 -0.016249 0.000491 5 H -0.000133 -0.002562 0.000220 0.000020 0.003783 -0.000230 6 H -0.000157 -0.001858 0.001435 -0.000441 -0.005205 0.006535 7 H -0.002562 -0.000133 0.003783 -0.000230 0.000220 0.000020 8 H -0.001858 -0.000157 -0.005205 0.006535 0.001435 -0.000441 9 C 0.006232 -0.036686 -0.028431 0.000872 -0.026687 0.005960 10 H -0.000137 -0.005661 0.000063 0.000019 0.002309 -0.000173 11 C -0.036686 0.006232 -0.026687 0.005960 -0.028431 0.000872 12 H -0.005661 -0.000137 0.002309 -0.000173 0.000063 0.000019 13 H 0.606830 0.000001 -0.037270 -0.003932 0.005480 -0.000193 14 H 0.000001 0.606830 0.005480 -0.000193 -0.037270 -0.003932 15 C -0.037270 0.005480 4.892629 0.365725 0.331143 -0.034798 16 H -0.003932 -0.000193 0.365725 0.627300 -0.034798 -0.005568 17 C 0.005480 -0.037270 0.331143 -0.034798 4.892629 0.365725 18 H -0.000193 -0.003932 -0.034798 -0.005568 0.365725 0.627300 19 O -0.000065 0.000432 -0.036360 0.002296 0.246286 -0.041649 20 O 0.000432 -0.000065 0.246286 -0.041649 -0.036360 0.002296 21 C -0.000365 -0.000365 -0.059601 0.006309 -0.059601 0.006309 22 H 0.000090 0.000090 0.001235 -0.000527 0.001235 -0.000527 23 H -0.000004 -0.000004 0.003252 0.000260 0.003252 0.000260 19 20 21 22 23 1 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 2 C -0.049862 0.000024 0.000408 0.002649 -0.000444 3 C 0.000024 -0.049862 0.000408 0.002649 -0.000444 4 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 5 H -0.000061 0.000001 0.000002 0.000001 0.000000 6 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 7 H 0.000001 -0.000061 0.000002 0.000001 0.000000 8 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 9 C 0.005344 -0.000935 0.001171 0.001422 0.000368 10 H 0.000132 -0.000027 -0.000082 0.000313 -0.000003 11 C -0.000935 0.005344 0.001171 0.001422 0.000368 12 H -0.000027 0.000132 -0.000082 0.000313 -0.000003 13 H -0.000065 0.000432 -0.000365 0.000090 -0.000004 14 H 0.000432 -0.000065 -0.000365 0.000090 -0.000004 15 C -0.036360 0.246286 -0.059601 0.001235 0.003252 16 H 0.002296 -0.041649 0.006309 -0.000527 0.000260 17 C 0.246286 -0.036360 -0.059601 0.001235 0.003252 18 H -0.041649 0.002296 0.006309 -0.000527 0.000260 19 O 8.247638 -0.048661 0.264797 -0.049626 -0.034085 20 O -0.048661 8.247638 0.264797 -0.049626 -0.034085 21 C 0.264797 0.264797 4.639604 0.358832 0.364983 22 H -0.049626 -0.049626 0.358832 0.673620 -0.069858 23 H -0.034085 -0.034085 0.364983 -0.069858 0.627352 Mulliken charges: 1 1 C -0.276459 2 C -0.147984 3 C -0.147984 4 C -0.276459 5 H 0.146875 6 H 0.135870 7 H 0.146875 8 H 0.135870 9 C -0.113997 10 H 0.131078 11 C -0.113997 12 H 0.131078 13 H 0.131865 14 H 0.131865 15 C 0.129724 16 H 0.133402 17 C 0.129724 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211413 22 H 0.126467 23 H 0.138806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C -0.016119 3 C -0.016119 4 C 0.006286 9 C 0.017080 11 C 0.017080 15 C 0.263126 17 C 0.263126 19 O -0.508716 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8157 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7029 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= 0.0000 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066125720D+02 E-N=-2.515053756028D+03 KE= 4.960199761625D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C9H12O2|RLJ15|03-N ov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,2.0391335457,-0.7779880095,-0.557 2867461|C,0.733184339,-1.2945553215,0.1155738933|C,0.7331837938,1.2945 553646,0.1155782502|C,2.0391332324,0.7779908716,-0.557284099|H,2.90390 85287,-1.1697358009,-0.0133809768|H,2.1039051351,-1.1685260084,-1.5808 487309|H,2.9039080272,1.1697371558,-0.0133769482|H,2.1039047177,1.1685 323768,-1.5808447507|C,0.6280284504,-0.6693766962,1.4871716017|H,0.558 4152618,-1.2777673689,2.3848477563|C,0.6280281551,0.6693720744,1.48717 38529|H,0.5584147172,1.2777596915,2.3848520613|H,0.7142208152,2.387803 383,0.1496428799|H,0.7142218271,-2.387803462,0.1496348383|C,-0.4347850 58,0.7769043178,-0.7609337547|H,-0.3392253283,1.1878075656,-1.77363313 05|C,-0.4347847477,-0.7769018127,-0.7609363401|H,-0.3392249167,-1.1878 016493,-1.7736370904|O,-1.7231977298,-1.1438255362,-0.2752455759|O,-1. 7231982084,1.1438259122,-0.2752418529|C,-2.3434761109,-0.0000008342,0. 2770194294|H,-2.246912395,-0.0000026059,1.3725159549|H,-3.4026600514,- 0.0000005911,-0.0075995222||Version=EM64W-G09RevD.01|State=1-A|HF=-500 .5857096|RMSD=4.121e-009|RMSF=2.687e-005|Dipole=0.6590046,0.,0.0375543 |Quadrupole=-0.6954453,-1.3340926,2.0295379,0.0000027,-1.4607819,-0.00 00058|PG=C01 [X(C9H12O2)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 11 minutes 50.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:51:57 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=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=-5,75=-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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO\ENDO PRODUCT MIN BETTER.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0391335457,-0.7779880095,-0.5572867461 C,0,0.733184339,-1.2945553215,0.1155738933 C,0,0.7331837938,1.2945553646,0.1155782502 C,0,2.0391332324,0.7779908716,-0.557284099 H,0,2.9039085287,-1.1697358009,-0.0133809768 H,0,2.1039051351,-1.1685260084,-1.5808487309 H,0,2.9039080272,1.1697371558,-0.0133769482 H,0,2.1039047177,1.1685323768,-1.5808447507 C,0,0.6280284504,-0.6693766962,1.4871716017 H,0,0.5584152618,-1.2777673689,2.3848477563 C,0,0.6280281551,0.6693720744,1.4871738529 H,0,0.5584147172,1.2777596915,2.3848520613 H,0,0.7142208152,2.387803383,0.1496428799 H,0,0.7142218271,-2.387803462,0.1496348383 C,0,-0.434785058,0.7769043178,-0.7609337547 H,0,-0.3392253283,1.1878075656,-1.7736331305 C,0,-0.4347847477,-0.7769018127,-0.7609363401 H,0,-0.3392249167,-1.1878016493,-1.7736370904 O,0,-1.7231977298,-1.1438255362,-0.2752455759 O,0,-1.7231982084,1.1438259122,-0.2752418529 C,0,-2.3434761109,-0.0000008342,0.2770194294 H,0,-2.246912395,-0.0000026059,1.3725159549 H,0,-3.4026600514,-0.0000005911,-0.0075995222 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.556 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0974 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.511 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5493 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5573 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.511 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3387 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5538 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.425 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0997 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.3728 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.2239 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.5384 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.98 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.8462 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.8328 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.2597 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 111.069 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 106.0767 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 112.5825 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 108.8345 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 109.7826 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.2597 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 111.069 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 106.0767 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 112.5825 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 108.8345 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 109.7826 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.98 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.8462 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.2239 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.5384 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 121.5123 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 114.4404 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 124.0472 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 114.4404 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 121.5123 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 124.0472 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.3556 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5188 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 113.7505 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9964 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 107.2744 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 104.9215 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.3556 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 113.7505 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9964 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 107.2744 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 108.7576 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.5275 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.8076 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.5275 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.8076 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -54.7007 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.7878 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 61.971 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 66.9377 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -57.1495 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -176.3907 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -176.3722 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 59.5406 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -59.7006 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.5731 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.8797 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.5731 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.5473 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.8797 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.5473 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -122.2999 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 57.7489 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 0.876 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -179.0752 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 122.8247 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -57.1265 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -62.068 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 61.0057 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,19) -179.0979 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 54.2165 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) 177.2902 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,19) -62.8134 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) 177.8495 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) -59.0767 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,19) 60.8196 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 54.7007 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -66.9377 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 176.3722 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 178.7878 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 57.1495 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -59.5406 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -61.9709 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 176.3907 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 59.7006 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -57.7489 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 122.2999 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 179.0752 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -0.876 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 57.1265 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -122.8247 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -61.0057 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 62.068 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,20) 179.0979 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) -177.2902 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -54.2165 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,20) 62.8134 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) 59.0767 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) -177.8495 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,20) -60.8196 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 179.9498 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) -179.9498 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -121.4961 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 122.4585 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 121.4961 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -116.0454 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) -122.4585 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) 116.0454 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) -106.8085 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) 132.1247 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) 12.863 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,21) 106.8085 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) -12.863 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) -132.1247 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) 21.477 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) -99.5667 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) 139.4505 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) -21.477 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) 99.5667 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) -139.4505 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039134 -0.777988 -0.557287 2 6 0 0.733184 -1.294555 0.115574 3 6 0 0.733184 1.294555 0.115578 4 6 0 2.039133 0.777991 -0.557284 5 1 0 2.903909 -1.169736 -0.013381 6 1 0 2.103905 -1.168526 -1.580849 7 1 0 2.903908 1.169737 -0.013377 8 1 0 2.103905 1.168532 -1.580845 9 6 0 0.628028 -0.669377 1.487172 10 1 0 0.558415 -1.277767 2.384848 11 6 0 0.628028 0.669372 1.487174 12 1 0 0.558415 1.277760 2.384852 13 1 0 0.714221 2.387803 0.149643 14 1 0 0.714222 -2.387803 0.149635 15 6 0 -0.434785 0.776904 -0.760934 16 1 0 -0.339225 1.187808 -1.773633 17 6 0 -0.434785 -0.776902 -0.760936 18 1 0 -0.339225 -1.187802 -1.773637 19 8 0 -1.723198 -1.143826 -0.275246 20 8 0 -1.723198 1.143826 -0.275242 21 6 0 -2.343476 -0.000001 0.277019 22 1 0 -2.246912 -0.000003 1.372516 23 1 0 -3.402660 -0.000001 -0.007600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540411 2.589111 0.000000 4 C 1.555979 2.540411 1.557269 0.000000 5 H 1.094137 2.178131 3.286549 2.199388 0.000000 6 H 1.097449 2.184630 3.289911 2.200184 1.759819 7 H 2.199388 3.286549 2.178131 1.094137 2.339473 8 H 2.200184 3.289911 2.184630 1.097449 2.926508 9 C 2.486528 1.511022 2.397781 2.875046 2.771579 10 H 3.331435 2.276056 3.434672 3.882629 3.356264 11 C 2.875046 2.397781 1.511022 2.486528 3.288406 12 H 3.882629 3.434672 2.276056 3.331435 4.152481 13 H 3.503909 3.682565 1.093943 2.201507 4.180597 14 H 2.201507 1.093943 3.682565 3.503909 2.510974 15 C 2.929067 2.534435 1.549318 2.482286 3.936384 16 H 3.316691 3.298680 2.174989 2.702600 4.378860 17 C 2.482286 1.549318 2.534435 2.929067 3.443839 18 H 2.702600 2.174989 3.298680 3.316691 3.690087 19 O 3.790583 2.491841 3.483139 4.234154 4.634583 20 O 4.234154 3.483139 2.491841 3.790583 5.179890 21 C 4.528642 3.341822 3.341822 4.528642 5.384019 22 H 4.764409 3.483783 3.483783 4.764409 5.460764 23 H 5.524540 4.335465 4.335464 5.524540 6.414134 6 7 8 9 10 6 H 0.000000 7 H 2.926508 0.000000 8 H 2.337058 1.759819 0.000000 9 C 3.440946 3.288406 3.868959 0.000000 10 H 4.257607 4.152481 4.909138 1.086650 0.000000 11 C 3.868959 2.771578 3.440946 1.338749 2.145231 12 H 4.909138 3.356264 4.257607 2.145231 2.555527 13 H 4.192052 2.510974 2.532278 3.338078 4.296141 14 H 2.532278 4.180597 4.192052 2.179317 2.500526 15 C 3.301804 3.443839 2.696400 2.876678 3.886395 16 H 3.399759 3.690087 2.450801 3.875250 4.917091 17 C 2.696400 3.936384 3.301804 2.489000 3.336656 18 H 2.450801 4.378860 3.399759 3.440526 4.255214 19 O 4.043751 5.179889 4.658144 2.976488 3.507106 20 O 4.658143 4.634583 4.043751 3.452835 4.259806 21 C 4.959468 5.384019 4.959468 3.277556 3.807440 22 H 5.386782 5.460764 5.386782 2.954064 3.244590 23 H 5.844897 6.414134 5.844897 4.350730 4.800688 11 12 13 14 15 11 C 0.000000 12 H 1.086650 0.000000 13 H 2.179317 2.500526 0.000000 14 H 3.338078 4.296141 4.775607 0.000000 15 C 2.489000 3.336656 2.178155 3.487797 0.000000 16 H 3.440526 4.255214 2.499746 4.194485 1.097057 17 C 2.876678 3.886395 3.487797 2.178155 1.553806 18 H 3.875250 4.917091 4.194485 2.499746 2.212413 19 O 3.452835 4.259806 4.312069 2.769299 2.363282 20 O 2.976488 3.507106 2.769299 4.312069 1.424969 21 C 3.277556 3.807440 3.881668 3.881668 2.307386 22 H 2.954064 3.244590 3.995666 3.995666 2.904995 23 H 4.350730 4.800688 4.761832 4.761832 3.159015 16 17 18 19 20 16 H 0.000000 17 C 2.212413 0.000000 18 H 2.375609 1.097057 0.000000 19 O 3.097912 1.424969 2.040219 0.000000 20 O 2.040219 2.363282 3.097912 2.287651 0.000000 21 C 3.103721 2.307386 3.103721 1.413533 1.413533 22 H 3.866318 2.904995 3.866318 2.073096 2.073096 23 H 3.730200 3.159015 3.730200 2.049528 2.049528 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 2.034370 -0.777989 -0.570708 2 6 0 0.731375 -1.294555 0.107858 3 6 0 0.731375 1.294555 0.107858 4 6 0 2.034370 0.777989 -0.570708 5 1 0 2.901515 -1.169736 -0.030588 6 1 0 2.094665 -1.168529 -1.594543 7 1 0 2.901515 1.169736 -0.030588 8 1 0 2.094665 1.168529 -1.594543 9 6 0 0.632218 -0.669374 1.479901 10 1 0 0.566531 -1.277764 2.377874 11 6 0 0.632218 0.669374 1.479901 12 1 0 0.566531 1.277763 2.377874 13 1 0 0.712561 2.387803 0.142003 14 1 0 0.712562 -2.387803 0.142003 15 6 0 -0.440416 0.776903 -0.763538 16 1 0 -0.349285 1.187805 -1.776646 17 6 0 -0.440416 -0.776903 -0.763538 18 1 0 -0.349285 -1.187805 -1.776646 19 8 0 -1.726692 -1.143826 -0.272217 20 8 0 -1.726692 1.143826 -0.272217 21 6 0 -2.344550 0.000000 0.282753 22 1 0 -2.243196 0.000000 1.377817 23 1 0 -3.404968 0.000000 0.002769 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622974 1.0592405 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066125720 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 2\ENDO\ENDO PRODUCT MIN BETTER.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.32D-13 8.26D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.81D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111681 0.327552 -0.043914 0.351543 0.367223 0.360620 2 C 0.327552 5.082383 0.008009 -0.043914 -0.025572 -0.036319 3 C -0.043914 0.008009 5.082383 0.327552 0.001518 0.001133 4 C 0.351543 -0.043914 0.327552 5.111681 -0.030269 -0.032473 5 H 0.367223 -0.025572 0.001518 -0.030269 0.583397 -0.036783 6 H 0.360620 -0.036319 0.001133 -0.032473 -0.036783 0.605968 7 H -0.030269 0.001518 -0.025572 0.367223 -0.009863 0.004279 8 H -0.032473 0.001133 -0.036319 0.360620 0.004279 -0.008683 9 C -0.029883 0.360505 -0.045469 -0.030771 -0.004543 0.005205 10 H 0.003026 -0.042708 0.005446 -0.000116 0.000506 -0.000170 11 C -0.030771 -0.045469 0.360505 -0.029883 0.002201 0.000968 12 H -0.000116 0.005446 -0.042708 0.003026 -0.000009 0.000018 13 H 0.005288 0.000148 0.369219 -0.036562 -0.000133 -0.000157 14 H -0.036562 0.369219 0.000148 0.005288 -0.002562 -0.001858 15 C -0.016249 -0.048107 0.343219 -0.033795 0.000220 0.001435 16 H 0.000491 0.002838 -0.064674 0.000160 0.000020 -0.000441 17 C -0.033795 0.343219 -0.048107 -0.016249 0.003783 -0.005205 18 H 0.000160 -0.064674 0.002838 0.000491 -0.000230 0.006535 19 O 0.002811 -0.049862 0.000024 0.000215 -0.000061 0.000069 20 O 0.000215 0.000024 -0.049862 0.002811 0.000001 0.000001 21 C -0.000047 0.000408 0.000408 -0.000047 0.000002 -0.000008 22 H -0.000086 0.002649 0.002649 -0.000086 0.000001 -0.000003 23 H 0.000014 -0.000444 -0.000444 0.000014 0.000000 0.000000 7 8 9 10 11 12 1 C -0.030269 -0.032473 -0.029883 0.003026 -0.030771 -0.000116 2 C 0.001518 0.001133 0.360505 -0.042708 -0.045469 0.005446 3 C -0.025572 -0.036319 -0.045469 0.005446 0.360505 -0.042708 4 C 0.367223 0.360620 -0.030771 -0.000116 -0.029883 0.003026 5 H -0.009863 0.004279 -0.004543 0.000506 0.002201 -0.000009 6 H 0.004279 -0.008683 0.005205 -0.000170 0.000968 0.000018 7 H 0.583397 -0.036783 0.002201 -0.000009 -0.004543 0.000506 8 H -0.036783 0.605968 0.000968 0.000018 0.005205 -0.000170 9 C 0.002201 0.000968 4.941697 0.367828 0.664726 -0.047095 10 H -0.000009 0.000018 0.367828 0.592201 -0.047095 -0.006758 11 C -0.004543 0.005205 0.664726 -0.047095 4.941697 0.367828 12 H 0.000506 -0.000170 -0.047095 -0.006758 0.367828 0.592201 13 H -0.002562 -0.001858 0.006232 -0.000137 -0.036686 -0.005661 14 H -0.000133 -0.000157 -0.036686 -0.005661 0.006232 -0.000137 15 C 0.003783 -0.005205 -0.028431 0.000063 -0.026687 0.002309 16 H -0.000230 0.006535 0.000872 0.000019 0.005960 -0.000173 17 C 0.000220 0.001435 -0.026687 0.002309 -0.028431 0.000063 18 H 0.000020 -0.000441 0.005960 -0.000173 0.000872 0.000019 19 O 0.000001 0.000001 0.005344 0.000132 -0.000935 -0.000027 20 O -0.000061 0.000069 -0.000935 -0.000027 0.005344 0.000132 21 C 0.000002 -0.000008 0.001171 -0.000082 0.001171 -0.000082 22 H 0.000001 -0.000003 0.001422 0.000313 0.001422 0.000313 23 H 0.000000 0.000000 0.000368 -0.000003 0.000368 -0.000003 13 14 15 16 17 18 1 C 0.005288 -0.036562 -0.016249 0.000491 -0.033795 0.000160 2 C 0.000148 0.369219 -0.048107 0.002838 0.343219 -0.064674 3 C 0.369219 0.000148 0.343219 -0.064674 -0.048107 0.002838 4 C -0.036562 0.005288 -0.033795 0.000160 -0.016249 0.000491 5 H -0.000133 -0.002562 0.000220 0.000020 0.003783 -0.000230 6 H -0.000157 -0.001858 0.001435 -0.000441 -0.005205 0.006535 7 H -0.002562 -0.000133 0.003783 -0.000230 0.000220 0.000020 8 H -0.001858 -0.000157 -0.005205 0.006535 0.001435 -0.000441 9 C 0.006232 -0.036686 -0.028431 0.000872 -0.026687 0.005960 10 H -0.000137 -0.005661 0.000063 0.000019 0.002309 -0.000173 11 C -0.036686 0.006232 -0.026687 0.005960 -0.028431 0.000872 12 H -0.005661 -0.000137 0.002309 -0.000173 0.000063 0.000019 13 H 0.606830 0.000001 -0.037270 -0.003932 0.005480 -0.000193 14 H 0.000001 0.606830 0.005480 -0.000193 -0.037270 -0.003932 15 C -0.037270 0.005480 4.892629 0.365725 0.331143 -0.034798 16 H -0.003932 -0.000193 0.365725 0.627300 -0.034798 -0.005568 17 C 0.005480 -0.037270 0.331143 -0.034798 4.892629 0.365725 18 H -0.000193 -0.003932 -0.034798 -0.005568 0.365725 0.627300 19 O -0.000065 0.000432 -0.036360 0.002296 0.246286 -0.041649 20 O 0.000432 -0.000065 0.246286 -0.041649 -0.036360 0.002296 21 C -0.000365 -0.000365 -0.059601 0.006309 -0.059601 0.006309 22 H 0.000090 0.000090 0.001235 -0.000527 0.001235 -0.000527 23 H -0.000004 -0.000004 0.003252 0.000260 0.003252 0.000260 19 20 21 22 23 1 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 2 C -0.049862 0.000024 0.000408 0.002649 -0.000444 3 C 0.000024 -0.049862 0.000408 0.002649 -0.000444 4 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 5 H -0.000061 0.000001 0.000002 0.000001 0.000000 6 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 7 H 0.000001 -0.000061 0.000002 0.000001 0.000000 8 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 9 C 0.005344 -0.000935 0.001171 0.001422 0.000368 10 H 0.000132 -0.000027 -0.000082 0.000313 -0.000003 11 C -0.000935 0.005344 0.001171 0.001422 0.000368 12 H -0.000027 0.000132 -0.000082 0.000313 -0.000003 13 H -0.000065 0.000432 -0.000365 0.000090 -0.000004 14 H 0.000432 -0.000065 -0.000365 0.000090 -0.000004 15 C -0.036360 0.246286 -0.059601 0.001235 0.003252 16 H 0.002296 -0.041649 0.006309 -0.000527 0.000260 17 C 0.246286 -0.036360 -0.059601 0.001235 0.003252 18 H -0.041649 0.002296 0.006309 -0.000527 0.000260 19 O 8.247638 -0.048661 0.264797 -0.049626 -0.034085 20 O -0.048661 8.247638 0.264797 -0.049626 -0.034085 21 C 0.264797 0.264797 4.639604 0.358832 0.364983 22 H -0.049626 -0.049626 0.358832 0.673620 -0.069858 23 H -0.034085 -0.034085 0.364983 -0.069858 0.627352 Mulliken charges: 1 1 C -0.276459 2 C -0.147983 3 C -0.147983 4 C -0.276459 5 H 0.146875 6 H 0.135870 7 H 0.146875 8 H 0.135870 9 C -0.113998 10 H 0.131078 11 C -0.113998 12 H 0.131078 13 H 0.131865 14 H 0.131865 15 C 0.129724 16 H 0.133402 17 C 0.129724 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211413 22 H 0.126467 23 H 0.138806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006286 2 C -0.016118 3 C -0.016118 4 C 0.006286 9 C 0.017080 11 C 0.017080 15 C 0.263126 17 C 0.263126 19 O -0.508716 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C 0.091033 2 C 0.049085 3 C 0.049085 4 C 0.091033 5 H -0.040329 6 H -0.042335 7 H -0.040329 8 H -0.042335 9 C -0.035101 10 H 0.011830 11 C -0.035101 12 H 0.011830 13 H -0.043183 14 H -0.043183 15 C 0.434934 16 H -0.070861 17 C 0.434934 18 H -0.070861 19 O -0.688288 20 O -0.688288 21 C 0.839484 22 H -0.093062 23 H -0.079992 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008369 2 C 0.005902 3 C 0.005902 4 C 0.008369 9 C -0.023270 11 C -0.023270 15 C 0.364072 17 C 0.364072 19 O -0.688288 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7030 YYYY= -445.6100 ZZZZ= -349.6681 XXXY= 0.0000 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066125720D+02 E-N=-2.515053753524D+03 KE= 4.960199752662D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8831 -0.0006 0.0003 0.0005 8.7558 9.7008 Low frequencies --- 82.0108 179.8682 221.6562 Diagonal vibrational polarizability: 11.8386936 3.6652855 7.4611550 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 -- 82.0106 179.8635 221.6557 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1524 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 2 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 3 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 4 6 0.00 -0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 5 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 6 1 0.10 -0.22 0.17 0.06 0.00 0.05 0.38 -0.17 0.22 7 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 8 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 9 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 10 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 11 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 12 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 13 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 14 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 15 6 -0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 16 1 -0.18 0.10 0.05 0.00 0.02 -0.04 0.03 0.06 0.03 17 6 0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 18 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 19 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 20 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 21 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 0.07 0.00 23 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 -0.01 0.00 4 5 6 A A A Frequencies -- 223.0781 340.8099 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9130 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 2 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 3 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 4 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 5 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 6 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 7 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 8 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 9 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 10 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 11 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 12 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 13 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 14 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 15 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 16 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 17 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 18 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 19 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 20 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 21 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 22 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 23 1 -0.04 0.00 0.18 0.00 0.32 0.00 -0.08 0.00 0.02 7 8 9 A A A Frequencies -- 408.3576 482.8099 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 2 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 3 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 4 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 5 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 6 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 7 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 8 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 9 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 10 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 11 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 12 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 13 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 14 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 15 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 16 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 17 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 18 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 19 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 20 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 21 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 23 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8396 733.9140 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7866 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 -0.07 0.17 -0.08 -0.08 0.07 -0.01 -0.03 2 6 -0.02 0.30 0.00 0.15 -0.07 -0.03 -0.01 -0.03 0.01 3 6 -0.02 -0.30 0.00 -0.15 -0.07 0.03 -0.01 0.03 0.01 4 6 0.12 -0.04 -0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 5 1 0.09 -0.09 -0.11 0.28 0.01 -0.19 0.09 -0.06 -0.11 6 1 -0.04 -0.03 -0.05 0.12 0.02 -0.12 -0.03 0.01 -0.05 7 1 0.09 0.09 -0.11 -0.28 0.01 0.19 0.09 0.06 -0.11 8 1 -0.04 0.03 -0.05 -0.12 0.02 0.12 -0.03 -0.01 -0.05 9 6 -0.04 0.01 0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.03 10 1 0.23 -0.22 0.10 -0.38 0.09 -0.10 0.66 0.03 0.05 11 6 -0.04 -0.01 0.23 0.16 0.10 0.07 -0.13 0.00 -0.03 12 1 0.23 0.22 0.10 0.38 0.09 0.10 0.66 -0.03 0.05 13 1 -0.06 -0.30 -0.04 -0.13 -0.06 -0.16 -0.01 0.03 0.01 14 1 -0.06 0.30 -0.04 0.13 -0.06 0.16 -0.01 -0.03 0.01 15 6 -0.08 -0.05 -0.19 -0.06 -0.09 0.06 0.04 -0.01 0.05 16 1 -0.07 0.17 -0.10 0.00 -0.05 0.08 0.02 -0.05 0.03 17 6 -0.08 0.05 -0.19 0.06 -0.09 -0.06 0.04 0.01 0.05 18 1 -0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.02 0.05 0.03 19 8 0.01 -0.01 0.03 0.04 0.07 -0.03 0.00 0.06 -0.01 20 8 0.01 0.01 0.03 -0.04 0.07 0.03 0.00 -0.06 -0.01 21 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 0.03 22 1 -0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 13 14 15 A A A Frequencies -- 744.3303 791.6757 812.5853 Red. masses -- 7.1268 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8487 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 2 6 -0.02 0.05 -0.02 0.05 -0.10 0.05 0.06 0.04 0.03 3 6 -0.02 -0.05 -0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 4 6 -0.06 0.00 0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 5 1 -0.08 0.02 0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 6 1 -0.01 -0.01 0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 7 1 -0.08 -0.02 0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 8 1 -0.01 0.01 0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 9 6 0.08 0.00 -0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 10 1 -0.36 -0.03 -0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 11 6 0.08 0.00 -0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 12 1 -0.36 0.03 -0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 13 1 -0.13 -0.05 -0.08 0.09 0.10 0.11 0.20 0.05 0.10 14 1 -0.13 0.05 -0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 15 6 0.08 -0.14 -0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 16 1 0.00 -0.01 0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 17 6 0.08 0.14 -0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 18 1 0.00 0.01 0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 19 8 0.05 0.40 -0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 20 8 0.05 -0.40 -0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 21 6 -0.15 0.00 0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 22 1 -0.40 0.00 0.18 -0.09 0.00 0.04 0.00 0.03 0.00 23 1 -0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 16 17 18 A A A Frequencies -- 834.7069 859.3931 865.8221 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1444 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 -0.10 0.13 0.00 2 6 0.03 0.12 -0.02 0.06 0.15 -0.01 0.11 0.03 0.00 3 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 0.11 -0.03 0.00 4 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 -0.10 -0.13 0.00 5 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 -0.11 0.34 0.17 6 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 0.08 -0.06 0.09 7 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 -0.11 -0.34 0.17 8 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 0.08 0.06 0.09 9 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 -0.04 0.00 0.00 10 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 0.19 -0.03 -0.01 11 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 -0.04 0.00 0.00 12 1 0.04 0.02 -0.12 0.12 -0.30 0.32 0.19 0.03 -0.01 13 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 0.45 -0.03 0.01 14 1 0.08 0.12 -0.11 0.06 0.15 0.00 0.45 0.03 0.01 15 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 0.02 0.08 -0.03 16 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 -0.02 0.17 0.00 17 6 0.00 0.06 0.07 0.06 -0.01 0.16 0.02 -0.08 -0.03 18 1 0.05 0.13 0.05 0.15 -0.23 0.26 -0.02 -0.17 0.00 19 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 -0.02 0.02 0.00 20 8 0.00 0.03 -0.01 0.02 0.01 0.02 -0.02 -0.02 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.02 22 1 0.05 0.00 -0.01 0.00 0.01 0.00 -0.06 0.00 0.02 23 1 0.00 0.00 0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 916.2202 959.8045 971.3698 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2332 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 0.02 0.00 0.00 2 6 0.10 0.06 0.03 0.02 -0.11 -0.13 -0.02 0.00 0.01 3 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 0.02 0.00 -0.01 4 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 -0.02 0.00 0.00 5 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 -0.05 6 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 -0.03 0.02 -0.01 7 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 0.05 8 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 0.03 0.02 0.01 9 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.03 10 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 -0.04 0.00 11 6 0.01 -0.02 0.01 -0.01 0.04 0.15 0.11 0.00 0.03 12 1 -0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 -0.04 0.00 13 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 0.06 0.00 -0.04 14 1 0.26 0.06 0.03 0.10 -0.12 -0.41 -0.06 0.00 0.04 15 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 16 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 17 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 0.01 18 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 19 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 20 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 997.5422 999.6206 1003.2436 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1183 9.9722 3.6471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 2 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 3 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 4 6 0.00 0.01 -0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 5 1 0.14 0.01 -0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 6 1 -0.25 -0.02 0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 7 1 -0.14 0.01 0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 8 1 0.25 -0.02 -0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 9 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 10 1 -0.08 -0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 0.26 11 6 -0.02 0.02 0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 12 1 0.08 -0.05 0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 13 1 -0.17 -0.05 -0.12 -0.17 0.00 -0.14 -0.32 0.07 0.27 14 1 0.17 -0.05 0.12 -0.17 0.00 -0.14 0.32 0.07 -0.27 15 6 0.11 0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 16 1 0.39 0.01 0.00 0.27 -0.19 -0.13 0.13 -0.05 0.01 17 6 -0.11 0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 18 1 -0.39 0.01 0.00 0.27 0.19 -0.13 -0.13 -0.05 -0.01 19 8 -0.05 0.11 0.04 -0.05 -0.15 -0.01 -0.02 0.04 0.01 20 8 0.05 0.11 -0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 22 1 0.00 -0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 23 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 -0.11 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6206 1055.8821 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1453 8.9827 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 0.04 0.15 -0.03 2 6 -0.10 0.21 0.05 0.16 0.00 0.02 -0.04 -0.05 0.12 3 6 0.10 0.21 -0.05 0.16 0.00 0.02 -0.04 0.05 0.12 4 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 0.04 -0.15 -0.03 5 1 0.25 0.01 -0.15 0.06 0.07 0.01 0.21 0.45 -0.08 6 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 0.06 0.05 0.02 7 1 -0.25 0.01 0.15 0.06 -0.07 0.01 0.21 -0.45 -0.08 8 1 0.05 0.02 0.04 -0.17 0.37 0.12 0.06 -0.05 0.02 9 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 0.01 0.01 -0.05 10 1 -0.04 -0.18 0.01 0.13 0.02 0.02 -0.04 0.26 0.10 11 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 0.01 -0.01 -0.05 12 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 -0.04 -0.26 0.10 13 1 0.26 0.22 -0.16 0.14 0.00 0.06 -0.15 0.04 0.12 14 1 -0.26 0.22 0.16 0.14 0.00 0.06 -0.15 -0.04 0.12 15 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 -0.06 -0.11 -0.05 16 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 0.01 -0.22 -0.09 17 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 -0.06 0.11 -0.05 18 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 0.01 0.22 -0.09 19 8 0.04 0.04 -0.01 0.02 0.02 0.00 0.02 -0.02 0.00 20 8 -0.04 0.04 0.01 0.02 -0.02 0.00 0.02 0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 -0.06 -0.01 0.00 0.00 22 1 0.00 -0.08 0.00 0.13 0.00 -0.07 0.04 0.00 0.00 23 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.05 28 29 30 A A A Frequencies -- 1108.7004 1114.8396 1140.4485 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0132 0.1833 165.7566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.05 0.00 0.11 -0.01 0.00 0.01 2 6 0.06 -0.02 -0.01 -0.03 -0.01 -0.11 0.03 0.00 0.00 3 6 -0.06 -0.02 0.01 0.03 -0.01 0.11 0.03 0.00 0.00 4 6 -0.01 -0.02 0.00 -0.05 0.00 -0.11 -0.01 0.00 0.01 5 1 0.04 0.04 -0.01 0.17 -0.13 -0.18 0.07 0.14 -0.03 6 1 0.00 -0.05 0.01 -0.26 0.10 0.05 -0.03 -0.02 0.02 7 1 -0.04 0.04 0.01 -0.17 -0.13 0.18 0.07 -0.14 -0.03 8 1 0.00 -0.05 -0.01 0.26 0.10 -0.05 -0.03 0.02 0.02 9 6 -0.03 0.00 -0.03 0.01 0.03 0.01 -0.01 0.00 0.00 10 1 0.02 0.07 0.02 -0.01 0.18 0.11 0.02 0.03 0.02 11 6 0.03 0.00 0.03 -0.01 0.03 -0.01 -0.01 0.00 0.00 12 1 -0.02 0.07 -0.02 0.01 0.18 -0.11 0.02 -0.03 0.02 13 1 -0.25 -0.02 -0.03 0.17 -0.02 0.44 -0.23 0.00 -0.19 14 1 0.25 -0.02 0.03 -0.17 -0.02 -0.44 -0.23 0.00 -0.19 15 6 0.37 0.03 -0.19 -0.02 -0.03 -0.05 0.10 -0.05 -0.03 16 1 0.23 0.23 -0.11 -0.01 -0.16 -0.09 0.00 0.22 0.08 17 6 -0.37 0.03 0.19 0.02 -0.03 0.05 0.10 0.05 -0.03 18 1 -0.23 0.23 0.11 0.01 -0.16 0.09 0.00 -0.22 0.08 19 8 0.18 -0.08 -0.11 0.00 0.00 -0.02 -0.11 0.05 0.11 20 8 -0.18 -0.08 0.11 0.00 0.00 0.02 -0.11 -0.05 0.11 21 6 0.00 0.22 0.00 0.00 0.02 0.00 0.08 0.00 -0.24 22 1 0.00 -0.30 0.00 0.00 0.05 0.00 0.56 0.00 -0.27 23 1 0.00 -0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 0.34 31 32 33 A A A Frequencies -- 1152.8560 1175.9759 1195.8857 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5714 14.4132 112.9475 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 2 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 3 6 0.00 -0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 4 6 0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 5 1 -0.06 -0.09 0.03 -0.16 -0.23 0.08 0.13 0.19 -0.06 6 1 -0.07 -0.13 0.04 0.04 0.03 -0.03 0.03 0.05 -0.01 7 1 -0.06 0.09 0.03 -0.16 0.23 0.08 0.13 -0.19 -0.06 8 1 -0.07 0.13 0.04 0.04 -0.03 -0.03 0.03 -0.05 -0.01 9 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 10 1 -0.02 0.49 0.31 -0.02 0.10 0.05 0.03 -0.10 -0.05 11 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 12 1 -0.02 -0.49 0.31 -0.02 -0.10 0.05 0.03 0.10 -0.05 13 1 0.07 -0.01 -0.30 0.29 0.00 0.16 -0.30 0.01 -0.17 14 1 0.07 0.01 -0.30 0.29 0.00 0.16 -0.30 -0.01 -0.17 15 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 0.02 0.04 16 1 0.05 0.15 0.07 0.02 -0.18 -0.09 0.03 0.36 0.18 17 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.04 18 1 0.05 -0.15 0.07 0.02 0.18 -0.09 0.03 -0.36 0.18 19 8 0.01 -0.01 -0.01 0.04 0.01 0.02 0.09 -0.01 -0.03 20 8 0.01 0.01 -0.01 0.04 -0.01 0.02 0.09 0.01 -0.03 21 6 0.00 0.00 0.02 -0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 -0.05 0.00 0.02 0.41 0.00 -0.12 0.27 0.00 -0.06 23 1 0.02 0.00 -0.04 -0.27 0.00 0.45 -0.22 0.00 0.32 34 35 36 A A A Frequencies -- 1212.2295 1223.0185 1262.4162 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 2 6 0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 3 6 0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 4 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 5 1 -0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 6 1 0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 7 1 -0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 8 1 0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 9 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.04 0.22 0.13 0.00 0.01 0.00 0.00 0.03 0.01 11 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.04 -0.22 0.13 0.00 0.01 0.00 0.00 0.03 -0.01 13 1 -0.21 -0.04 0.30 0.01 0.00 0.04 0.42 0.00 0.14 14 1 -0.21 0.04 0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 15 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 16 1 -0.02 0.02 0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 17 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 18 1 -0.02 -0.02 0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 19 8 -0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 20 8 -0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 21 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 -0.03 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 23 1 0.03 0.00 -0.04 0.00 0.71 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 1271.8316 1284.1748 1326.5217 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 2 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 4 6 0.01 0.01 0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 5 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 6 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 7 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 8 1 -0.15 0.10 0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 9 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 10 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 11 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 12 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 13 1 -0.14 -0.06 0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 14 1 -0.14 0.06 0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 15 6 0.04 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 16 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 17 6 0.04 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 18 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 19 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 20 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 21 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 23 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 40 41 42 A A A Frequencies -- 1344.2452 1357.9294 1359.2494 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 2 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 3 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 4 6 -0.06 0.07 0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 5 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 6 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 7 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 8 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 9 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 10 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 11 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 12 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 13 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 14 1 -0.09 0.00 0.26 0.22 0.01 -0.13 0.19 0.03 0.42 15 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 16 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 17 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 18 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 19 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 20 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 43 44 45 A A A Frequencies -- 1369.1234 1377.1699 1416.8265 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 2 6 -0.01 -0.02 0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 3 6 0.01 -0.02 -0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 4 6 -0.02 0.02 0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 5 1 -0.07 -0.11 0.05 0.17 0.18 -0.09 0.03 0.07 0.01 6 1 -0.04 -0.05 0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 7 1 0.07 -0.11 -0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 8 1 0.04 -0.05 -0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 9 6 0.00 0.04 0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 10 1 0.02 -0.31 -0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 11 6 0.00 0.04 -0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 12 1 -0.02 -0.31 0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 13 1 0.01 -0.02 0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 14 1 -0.01 -0.02 -0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 15 6 -0.05 0.00 -0.02 0.03 -0.10 0.01 0.04 0.06 0.00 16 1 0.53 -0.02 0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 17 6 0.05 0.00 0.02 0.03 0.10 0.01 0.04 -0.06 0.00 18 1 -0.53 -0.02 -0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 19 8 0.03 -0.02 -0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 20 8 -0.03 -0.02 0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 21 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 23 1 0.00 0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 46 47 48 A A A Frequencies -- 1429.9337 1457.1116 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 2 6 0.01 -0.04 -0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 3 6 -0.01 -0.04 0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 5 1 -0.01 -0.07 -0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 6 1 -0.08 -0.19 0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 7 1 0.01 -0.07 0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 8 1 0.08 -0.19 -0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 9 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 11 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 13 1 0.00 -0.04 -0.23 0.04 0.00 0.01 -0.01 0.01 0.01 14 1 0.00 -0.04 0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 15 6 0.04 0.04 0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 16 1 -0.35 -0.18 -0.10 -0.21 0.08 0.01 0.04 0.01 0.01 17 6 -0.04 0.04 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 18 1 0.35 -0.18 0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 19 8 -0.01 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.01 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6853 1693.7269 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5876 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.04 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 5 1 -0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 6 1 -0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 7 1 -0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 0.06 8 1 -0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 -0.41 13 1 0.02 0.01 0.01 0.00 0.00 0.01 0.02 0.07 -0.28 14 1 0.02 -0.01 0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 16 1 0.03 0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 18 1 0.03 -0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 23 1 0.00 0.00 -0.01 -0.16 0.00 0.69 0.01 0.00 -0.05 52 53 54 A A A Frequencies -- 3017.0871 3042.4289 3046.0021 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7852 1.1429 32.8124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.03 5 1 0.00 0.00 0.00 -0.13 0.06 -0.10 0.14 -0.06 0.10 6 1 0.00 0.00 0.00 -0.02 0.17 0.46 0.02 -0.15 -0.42 7 1 0.00 0.00 0.00 0.13 0.06 0.10 -0.14 -0.06 -0.10 8 1 0.00 0.00 0.00 0.02 0.17 -0.46 -0.02 -0.15 0.42 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 15 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 16 1 0.00 -0.01 0.04 -0.04 -0.18 0.44 -0.03 -0.19 0.47 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 0.00 0.01 0.04 0.04 -0.18 -0.44 0.03 -0.19 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9045 3061.7873 3075.8356 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0167 102.5481 88.4842 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 5 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 0.02 -0.01 0.01 6 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 -0.01 -0.02 7 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 0.02 0.01 0.01 8 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 14 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 15 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 16 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 0.01 0.05 -0.12 17 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 18 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 0.01 -0.05 -0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.08 0.00 0.05 22 1 0.00 0.00 0.05 -0.01 0.00 -0.10 -0.02 0.00 -0.31 23 1 0.06 0.00 0.02 -0.16 0.00 -0.04 -0.89 0.00 -0.25 58 59 60 A A A Frequencies -- 3093.4878 3098.4031 3099.9984 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4493 68.3982 10.5905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 5 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 6 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 7 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 -0.03 -0.01 -0.02 8 1 0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 13 1 0.00 0.30 0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 14 1 0.00 0.30 -0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2459 3185.5560 3207.7021 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5174 7.6401 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 10 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 11 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 12 1 0.00 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 13 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 14 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 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 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378911552.736191703.80686 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150373D-76 -76.822829 -176.891101 Total V=0 0.147908D+16 15.169993 34.930200 Vib (Bot) 0.372535D-90 -90.428833 -208.220083 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111674D+01 0.047951 0.110411 Vib (Bot) 3 0.891771D+00 -0.049747 -0.114546 Vib (Bot) 4 0.885551D+00 -0.052786 -0.121545 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366428D+02 1.563989 3.601218 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172356D+01 0.236427 0.544392 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180973 0.416706 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011596 -0.000031932 0.000011105 2 6 -0.000002234 -0.000024184 -0.000058665 3 6 -0.000002236 0.000024186 -0.000058665 4 6 0.000011596 0.000031930 0.000011106 5 1 -0.000009761 0.000003228 -0.000003617 6 1 -0.000003099 0.000002655 0.000004464 7 1 -0.000009759 -0.000003227 -0.000003617 8 1 -0.000003100 -0.000002654 0.000004463 9 6 -0.000001245 0.000043611 0.000021194 10 1 -0.000001155 -0.000010976 0.000005492 11 6 -0.000001243 -0.000043611 0.000021196 12 1 -0.000001156 0.000010976 0.000005491 13 1 -0.000002359 -0.000015232 0.000005296 14 1 -0.000002360 0.000015231 0.000005296 15 6 0.000055850 -0.000081946 -0.000014303 16 1 0.000008414 -0.000006891 0.000005122 17 6 0.000055844 0.000081945 -0.000014300 18 1 0.000008415 0.000006890 0.000005122 19 8 -0.000045307 0.000012025 0.000043634 20 8 -0.000045308 -0.000012019 0.000043635 21 6 0.000004647 -0.000000005 -0.000061476 22 1 -0.000010148 0.000000001 -0.000002667 23 1 -0.000015889 0.000000000 0.000024694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081946 RMS 0.000026868 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066613 RMS 0.000011598 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014997 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R2 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R3 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R4 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R5 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R6 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R7 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R8 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R9 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R10 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R11 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R12 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R15 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R16 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R17 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R18 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R25 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 A1 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A2 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A3 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A4 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A5 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A6 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A7 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A8 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A9 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A10 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A11 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A12 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A13 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A14 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A15 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A16 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A17 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A18 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A21 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A22 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A23 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A24 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A25 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A26 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A27 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A28 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A29 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A30 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A31 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A32 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A33 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A36 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A47 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A48 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A49 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D2 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D3 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D4 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D5 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D6 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D7 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D8 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D9 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D12 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D13 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D16 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D17 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D20 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D21 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D22 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D23 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D24 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D25 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D26 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D27 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D28 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D29 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D30 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D31 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D32 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D33 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D34 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D35 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D36 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D37 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D38 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D39 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D40 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D41 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D42 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D43 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D44 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D45 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D46 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D47 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D48 -2.14369 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D49 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D50 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D51 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D52 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D53 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D54 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D55 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D56 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D57 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D60 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D64 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D65 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D68 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D69 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86416 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D72 2.30601 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D73 0.22450 0.00000 0.00000 -0.00040 -0.00040 0.22410 D74 1.86416 0.00001 0.00000 0.00046 0.00046 1.86462 D75 -0.22450 0.00000 0.00000 0.00040 0.00040 -0.22410 D76 -2.30601 0.00001 0.00000 0.00039 0.00039 -2.30562 D77 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D79 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D80 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D81 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 D82 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001273 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.083971D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,4) 1.556 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,9) 1.511 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5493 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,11) 1.511 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0939 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5493 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0941 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3387 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,20) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,19) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0997 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.3728 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.2239 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.5384 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.98 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.8462 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.8328 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.2597 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.069 -DE/DX = 0.0 ! ! A9 A(1,2,17) 106.0767 -DE/DX = 0.0 ! ! A10 A(9,2,14) 112.5825 -DE/DX = 0.0 ! ! A11 A(9,2,17) 108.8345 -DE/DX = 0.0 ! ! A12 A(14,2,17) 109.7826 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.2597 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.069 -DE/DX = 0.0 ! ! A15 A(4,3,15) 106.0767 -DE/DX = 0.0 ! ! A16 A(11,3,13) 112.5825 -DE/DX = 0.0 ! ! A17 A(11,3,15) 108.8345 -DE/DX = 0.0 ! ! A18 A(13,3,15) 109.7826 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.3728 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.98 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.8462 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.2239 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.5384 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.8328 -DE/DX = 0.0 ! ! A25 A(2,9,10) 121.5123 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.4404 -DE/DX = 0.0 ! ! A27 A(10,9,11) 124.0472 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.4404 -DE/DX = 0.0 ! ! A29 A(3,11,12) 121.5123 -DE/DX = 0.0 ! ! A30 A(9,11,12) 124.0472 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.3556 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.7505 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9964 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.2744 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.9215 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.3556 -DE/DX = 0.0 ! ! A39 A(2,17,19) 113.7505 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9964 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.9215 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.2744 -DE/DX = 0.0 ! ! A43 A(17,19,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(15,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5275 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8076 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5275 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8076 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -54.7007 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.7878 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 61.971 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.9377 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -57.1495 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -176.3907 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.3722 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.5406 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -59.7006 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.5731 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.8797 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.5731 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.5473 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.8797 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.5473 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -122.2999 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.7489 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 0.876 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -179.0752 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 122.8247 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -57.1265 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -62.068 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 61.0057 -DE/DX = 0.0 ! ! D27 D(1,2,17,19) -179.0979 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 54.2165 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) 177.2902 -DE/DX = 0.0 ! ! D30 D(9,2,17,19) -62.8134 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 177.8495 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) -59.0767 -DE/DX = 0.0 ! ! D33 D(14,2,17,19) 60.8196 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7007 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.9377 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.3722 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.7878 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 57.1495 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.5406 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -61.9709 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 176.3907 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 59.7006 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.7489 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 122.2999 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 179.0752 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -0.876 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 57.1265 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -122.8247 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -61.0057 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 62.068 -DE/DX = 0.0 ! ! D51 D(4,3,15,20) 179.0979 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) -177.2902 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -54.2165 -DE/DX = 0.0 ! ! D54 D(11,3,15,20) 62.8134 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) 59.0767 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -177.8495 -DE/DX = 0.0 ! ! D57 D(13,3,15,20) -60.8196 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 179.9498 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) -179.9498 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.4961 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 122.4585 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.4961 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -116.0454 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -122.4585 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 116.0454 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) 0.0 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -106.8085 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) 132.1247 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) 12.863 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) 106.8085 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) -12.863 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) -132.1247 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) 21.477 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) -99.5667 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) 139.4505 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) -21.477 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) 99.5667 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 10 minutes 13.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 11:02:10 2017.