Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14620. 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 20-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\pr odcut endo\endo b3lyp minimum.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37152 -0.47988 0. C 0.24846 0.15183 -1.37081 C 0.24848 -2.45294 -1.3708 C 0.37152 -1.82125 0.00001 H 0.44921 0.15904 0.86501 H 0.44936 -2.46013 0.86502 C 1.40024 -0.37118 -2.27221 H 1.37743 0.08319 -3.28038 C 1.40024 -1.92989 -2.27223 H 1.37737 -2.38425 -3.28041 H 0.26548 -3.559 -1.32517 H 0.26543 1.2579 -1.32517 O 2.69519 0.00151 -1.75298 C 3.2981 -1.15057 -1.13437 H 4.36105 -1.15055 -1.41033 H 3.0795 -1.15063 -0.05731 O 2.69522 -2.3026 -1.7531 C -1.06778 -0.3773 -2.00642 H -1.92928 0.00533 -1.43091 H -1.1838 0.01477 -3.03056 C -1.06778 -1.92385 -2.00633 H -1.18392 -2.31601 -3.03042 H -1.92924 -2.30641 -1.4307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5533 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.5545 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,21) 1.5545 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1061 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5587 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.4441 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1061 calculate D2E/DX2 analytically ! ! R16 R(9,17) 1.4441 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.44 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0982 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.099 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.44 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1045 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1027 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5465 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6547 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0055 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.3399 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.941 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.2204 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 107.2741 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4226 calculate D2E/DX2 analytically ! ! A8 A(7,2,18) 106.0198 calculate D2E/DX2 analytically ! ! A9 A(12,2,18) 111.7092 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.9426 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.221 calculate D2E/DX2 analytically ! ! A12 A(4,3,21) 107.2717 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.4225 calculate D2E/DX2 analytically ! ! A14 A(9,3,21) 106.0209 calculate D2E/DX2 analytically ! ! A15 A(11,3,21) 111.7085 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6532 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.3394 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0074 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 112.0454 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6771 calculate D2E/DX2 analytically ! ! A21 A(2,7,13) 111.6776 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 114.2548 calculate D2E/DX2 analytically ! ! A23 A(8,7,13) 103.8985 calculate D2E/DX2 analytically ! ! A24 A(9,7,13) 104.9564 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6777 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 112.0444 calculate D2E/DX2 analytically ! ! A27 A(3,9,17) 111.6787 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.2547 calculate D2E/DX2 analytically ! ! A29 A(7,9,17) 104.9566 calculate D2E/DX2 analytically ! ! A30 A(10,9,17) 103.8978 calculate D2E/DX2 analytically ! ! A31 A(7,13,14) 108.8712 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 107.2953 calculate D2E/DX2 analytically ! ! A33 A(13,14,16) 109.7416 calculate D2E/DX2 analytically ! ! A34 A(13,14,17) 106.2722 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 116.0265 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 107.2949 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 109.742 calculate D2E/DX2 analytically ! ! A38 A(9,17,14) 108.8709 calculate D2E/DX2 analytically ! ! A39 A(2,18,19) 109.2372 calculate D2E/DX2 analytically ! ! A40 A(2,18,20) 110.353 calculate D2E/DX2 analytically ! ! A41 A(2,18,21) 109.8989 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.1828 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.2683 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.8301 calculate D2E/DX2 analytically ! ! A45 A(3,21,18) 109.9006 calculate D2E/DX2 analytically ! ! A46 A(3,21,22) 110.3537 calculate D2E/DX2 analytically ! ! A47 A(3,21,23) 109.2374 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.8284 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.2679 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.182 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.6874 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.2828 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) 57.6599 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 123.3099 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7145 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) -122.3428 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9876 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9961 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0096 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -178.2456 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 53.7665 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,13) -62.1521 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -54.5751 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.4371 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,13) 61.5184 calculate D2E/DX2 analytically ! ! D17 D(18,2,7,8) 66.5937 calculate D2E/DX2 analytically ! ! D18 D(18,2,7,9) -61.3942 calculate D2E/DX2 analytically ! ! D19 D(18,2,7,13) -177.3128 calculate D2E/DX2 analytically ! ! D20 D(1,2,18,19) 66.3529 calculate D2E/DX2 analytically ! ! D21 D(1,2,18,20) -177.2689 calculate D2E/DX2 analytically ! ! D22 D(1,2,18,21) -54.7459 calculate D2E/DX2 analytically ! ! D23 D(7,2,18,19) -177.3551 calculate D2E/DX2 analytically ! ! D24 D(7,2,18,20) -60.9769 calculate D2E/DX2 analytically ! ! D25 D(7,2,18,21) 61.5461 calculate D2E/DX2 analytically ! ! D26 D(12,2,18,19) -57.0193 calculate D2E/DX2 analytically ! ! D27 D(12,2,18,20) 59.3589 calculate D2E/DX2 analytically ! ! D28 D(12,2,18,21) -178.1181 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 56.6849 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -123.3027 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.2816 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.706 calculate D2E/DX2 analytically ! ! D33 D(21,3,4,1) -57.6633 calculate D2E/DX2 analytically ! ! D34 D(21,3,4,6) 122.3491 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -53.7637 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 178.2488 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,17) 62.1561 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.4359 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 54.5766 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,17) -61.5161 calculate D2E/DX2 analytically ! ! D41 D(21,3,9,7) 61.3956 calculate D2E/DX2 analytically ! ! D42 D(21,3,9,10) -66.5919 calculate D2E/DX2 analytically ! ! D43 D(21,3,9,17) 177.3153 calculate D2E/DX2 analytically ! ! D44 D(4,3,21,18) 54.7553 calculate D2E/DX2 analytically ! ! D45 D(4,3,21,22) 177.2779 calculate D2E/DX2 analytically ! ! D46 D(4,3,21,23) -66.3443 calculate D2E/DX2 analytically ! ! D47 D(9,3,21,18) -61.5379 calculate D2E/DX2 analytically ! ! D48 D(9,3,21,22) 60.9846 calculate D2E/DX2 analytically ! ! D49 D(9,3,21,23) 177.3624 calculate D2E/DX2 analytically ! ! D50 D(11,3,21,18) 178.1261 calculate D2E/DX2 analytically ! ! D51 D(11,3,21,22) -59.3513 calculate D2E/DX2 analytically ! ! D52 D(11,3,21,23) 57.0264 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0022 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 126.7477 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,17) -120.1081 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -126.7531 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0031 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,17) 113.1411 calculate D2E/DX2 analytically ! ! D59 D(13,7,9,3) 120.102 calculate D2E/DX2 analytically ! ! D60 D(13,7,9,10) -113.1481 calculate D2E/DX2 analytically ! ! D61 D(13,7,9,17) -0.0039 calculate D2E/DX2 analytically ! ! D62 D(2,7,13,14) 103.8899 calculate D2E/DX2 analytically ! ! D63 D(8,7,13,14) -135.1495 calculate D2E/DX2 analytically ! ! D64 D(9,7,13,14) -14.8762 calculate D2E/DX2 analytically ! ! D65 D(3,9,17,14) -103.8848 calculate D2E/DX2 analytically ! ! D66 D(7,9,17,14) 14.8827 calculate D2E/DX2 analytically ! ! D67 D(10,9,17,14) 135.1557 calculate D2E/DX2 analytically ! ! D68 D(7,13,14,15) 138.9608 calculate D2E/DX2 analytically ! ! D69 D(7,13,14,16) -94.1687 calculate D2E/DX2 analytically ! ! D70 D(7,13,14,17) 24.4258 calculate D2E/DX2 analytically ! ! D71 D(13,14,17,9) -24.4285 calculate D2E/DX2 analytically ! ! D72 D(15,14,17,9) -138.9638 calculate D2E/DX2 analytically ! ! D73 D(16,14,17,9) 94.1658 calculate D2E/DX2 analytically ! ! D74 D(2,18,21,3) -0.0055 calculate D2E/DX2 analytically ! ! D75 D(2,18,21,22) -122.2468 calculate D2E/DX2 analytically ! ! D76 D(2,18,21,23) 120.4731 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,3) -120.4829 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 117.2758 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -0.0043 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,3) 122.2349 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) -0.0064 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -117.2865 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.371517 -0.479876 0.000000 2 6 0 0.248456 0.151827 -1.370814 3 6 0 0.248483 -2.452937 -1.370797 4 6 0 0.371519 -1.821245 0.000014 5 1 0 0.449214 0.159039 0.865008 6 1 0 0.449362 -2.460129 0.865020 7 6 0 1.400241 -0.371183 -2.272214 8 1 0 1.377432 0.083193 -3.280378 9 6 0 1.400238 -1.929893 -2.272232 10 1 0 1.377372 -2.384245 -3.280406 11 1 0 0.265481 -3.559004 -1.325172 12 1 0 0.265433 1.257896 -1.325171 13 8 0 2.695193 0.001506 -1.752984 14 6 0 3.298102 -1.150574 -1.134371 15 1 0 4.361047 -1.150554 -1.410328 16 1 0 3.079500 -1.150628 -0.057305 17 8 0 2.695217 -2.302600 -1.753102 18 6 0 -1.067781 -0.377300 -2.006424 19 1 0 -1.929281 0.005335 -1.430907 20 1 0 -1.183800 0.014769 -3.030559 21 6 0 -1.067782 -1.923847 -2.006330 22 1 0 -1.183918 -2.316012 -3.030419 23 1 0 -1.929243 -2.306406 -1.430700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514372 0.000000 3 C 2.405658 2.604764 0.000000 4 C 1.341369 2.405686 1.514363 0.000000 5 H 1.078187 2.244829 3.444058 2.162354 0.000000 6 H 2.162342 3.444072 2.244834 1.078178 2.619168 7 C 2.496606 1.553277 2.544170 2.885129 3.320806 8 H 3.477038 2.219399 3.369418 3.924247 4.248713 9 C 2.885109 2.544153 1.553287 2.496632 3.887204 10 H 3.924211 3.369370 2.219395 3.477048 4.951185 11 H 3.353857 3.711151 1.107138 2.187960 4.319084 12 H 2.187963 1.107141 3.711152 3.353875 2.457264 13 O 2.950280 2.480962 3.486653 3.434368 3.452987 14 C 3.209600 3.324529 3.324488 3.209598 3.718705 15 H 4.284295 4.314066 4.314041 4.284300 4.711117 16 H 2.790406 3.381790 3.381705 2.790372 3.079658 17 O 3.434424 3.486688 2.480981 2.950371 4.237770 18 C 2.471404 1.554495 2.538669 2.860482 3.291513 19 H 2.752562 2.183486 3.284718 3.267661 3.309394 20 H 3.442088 2.196565 3.300881 3.869669 4.226463 21 C 2.860418 2.538658 1.554475 2.471342 3.858014 22 H 3.869653 3.300941 2.196558 3.442049 4.895646 23 H 3.267508 3.284641 2.183472 2.752422 4.123803 6 7 8 9 10 6 H 0.000000 7 C 3.887172 0.000000 8 H 4.951174 1.106062 0.000000 9 C 3.320793 1.558710 2.251531 0.000000 10 H 4.248708 2.251531 2.467438 1.106062 0.000000 11 H 2.457291 3.513797 4.280755 2.199682 2.537578 12 H 4.319083 2.199677 2.537578 3.513788 4.280718 13 O 4.237611 1.444091 2.018935 2.382610 3.124336 14 C 3.718577 2.346063 3.133129 2.346051 3.133148 15 H 4.710995 3.180666 3.731109 3.180666 3.731153 16 H 3.079465 2.886740 3.848058 2.886707 3.848042 17 O 3.453005 2.382606 3.124282 1.444083 2.018920 18 C 3.858120 2.482300 2.795367 2.927852 3.410225 19 H 4.124044 3.454747 3.789585 3.941907 4.479363 20 H 4.895700 2.720536 2.574296 3.321750 3.518138 21 C 3.291500 2.927900 3.410349 2.482310 2.795356 22 H 4.226443 3.321914 3.518406 2.720624 2.574365 23 H 3.309339 3.941915 4.479463 3.454762 3.789614 11 12 13 14 15 11 H 0.000000 12 H 4.816900 0.000000 13 O 4.331715 2.768623 0.000000 14 C 3.877335 3.877398 1.439955 0.000000 15 H 4.752004 4.752046 2.054197 1.098182 0.000000 16 H 3.914903 3.915028 2.085769 1.099026 1.863608 17 O 2.768626 4.331756 2.304106 1.439952 2.054189 18 C 3.516381 2.217077 3.790475 4.518779 5.515925 19 H 4.187203 2.529201 4.635678 5.361865 6.395681 20 H 4.216706 2.560076 4.083988 5.004098 5.893085 21 C 2.217049 3.516380 4.234519 4.518762 5.515921 22 H 2.560011 4.216789 4.695767 5.004173 5.893185 23 H 2.529220 4.187122 5.178391 5.361800 6.395636 16 17 18 19 20 16 H 0.000000 17 O 2.085771 0.000000 18 C 4.647262 4.234514 0.000000 19 H 5.320801 5.178451 1.104451 0.000000 20 H 5.326736 4.695622 1.102738 1.764856 0.000000 21 C 4.647205 3.790480 1.546547 2.189757 2.195618 22 H 5.326749 4.084043 2.195600 2.915932 2.330781 23 H 5.320671 4.635686 2.189755 2.311741 2.916005 21 22 23 21 C 0.000000 22 H 1.102742 0.000000 23 H 1.104453 1.764852 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 -0.600920 0.670681 1.469744 2 6 0 -0.723981 1.302384 0.098930 3 6 0 -0.723954 -1.302380 0.098947 4 6 0 -0.600918 -0.670688 1.469758 5 1 0 -0.523223 1.309596 2.334752 6 1 0 -0.523075 -1.309572 2.334764 7 6 0 0.427804 0.779374 -0.802470 8 1 0 0.404995 1.233750 -1.810634 9 6 0 0.427801 -0.779336 -0.802488 10 1 0 0.404935 -1.233688 -1.810662 11 1 0 -0.706956 -2.408447 0.144572 12 1 0 -0.707004 2.408453 0.144573 13 8 0 1.722756 1.152063 -0.283240 14 6 0 2.325665 -0.000017 0.335373 15 1 0 3.388610 0.000003 0.059416 16 1 0 2.107063 -0.000071 1.412439 17 8 0 1.722780 -1.152043 -0.283358 18 6 0 -2.040218 0.773257 -0.536680 19 1 0 -2.901718 1.155892 0.038837 20 1 0 -2.156237 1.165326 -1.560815 21 6 0 -2.040219 -0.773290 -0.536586 22 1 0 -2.156355 -1.165455 -1.560675 23 1 0 -2.901680 -1.155849 0.039044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269452 1.1689376 1.0615295 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135574213607 1.267403302805 2.777413760679 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.135574213607 1.267403302805 2.777413760679 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.135574213607 1.267403302805 2.777413760679 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135574213607 1.267403302805 2.777413760679 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.368125722783 2.461148985412 0.186950721554 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.368125722783 2.461148985412 0.186950721554 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.368125722783 2.461148985412 0.186950721554 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.368125722783 2.461148985412 0.186950721554 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.368075023708 -2.461141615391 0.186982846898 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.368075023708 -2.461141615391 0.186982846898 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.368075023708 -2.461141615391 0.186982846898 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.368075023708 -2.461141615391 0.186982846898 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.135570600762 -1.267416750338 2.777440216845 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.135570600762 -1.267416750338 2.777440216845 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.135570600762 -1.267416750338 2.777440216845 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.135570600762 -1.267416750338 2.777440216845 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.988748082902 2.474777665347 4.412041983434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.988748082902 2.474777665347 4.412041983434 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.988468728754 -2.474732550689 4.412064660148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.988468728754 -2.474732550689 4.412064660148 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.808432426221 1.472803177592 -1.516448414630 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 0.808432426221 1.472803177592 -1.516448414630 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 0.808432426221 1.472803177592 -1.516448414630 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.808432426221 1.472803177592 -1.516448414630 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.765329719292 2.331449381781 -3.421602271664 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.765329719292 2.331449381781 -3.421602271664 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.808426563439 -1.472731842998 -1.516482429700 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 0.808426563439 -1.472731842998 -1.516482429700 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 0.808426563439 -1.472731842998 -1.516482429700 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.808426563439 -1.472731842998 -1.516482429700 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.765216029251 -2.331332688087 -3.421655183996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.765216029251 -2.331332688087 -3.421655183996 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.335953596283 -4.551305332124 0.273201601711 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.335953596283 -4.551305332124 0.273201601711 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.336043704844 4.551316477378 0.273203491437 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.336043704844 4.551316477378 0.273203491437 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 37 S 6 bf 103 - 103 3.255537107744 2.177083159488 -0.535245914651 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O13 Shell 38 SP 3 bf 104 - 107 3.255537107744 2.177083159488 -0.535245914651 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O13 Shell 39 SP 1 bf 108 - 111 3.255537107744 2.177083159488 -0.535245914651 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 40 D 1 bf 112 - 117 3.255537107744 2.177083159488 -0.535245914651 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 4.394869857699 -0.000032598572 0.633763237591 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 4.394869857699 -0.000032598572 0.633763237591 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 4.394869857699 -0.000032598572 0.633763237591 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 4.394869857699 -0.000032598572 0.633763237591 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 6.403544802022 0.000005063925 0.112280083139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 6.403544802022 0.000005063925 0.112280083139 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 3.981771945591 -0.000134616631 2.669123004634 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 3.981771945591 -0.000134616631 2.669123004634 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.255582174984 -2.177046161653 -0.535468902335 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 3.255582174984 -2.177046161653 -0.535468902335 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 3.255582174984 -2.177046161653 -0.535468902335 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.255582174984 -2.177046161653 -0.535468902335 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.855453244476 1.461244029383 -1.014178105770 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.855453244476 1.461244029383 -1.014178105770 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.855453244476 1.461244029383 -1.014178105770 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.855453244476 1.461244029383 -1.014178105770 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -5.483452260431 2.184319495244 0.073391409050 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -5.483452260431 2.184319495244 0.073391409050 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -4.074697331989 2.202147078988 -2.949512778873 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -4.074697331989 2.202147078988 -2.949512778873 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.855455326294 -1.461306252253 -1.014000471513 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -3.855455326294 -1.461306252253 -1.014000471513 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -3.855455326294 -1.461306252253 -1.014000471513 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.855455326294 -1.461306252253 -1.014000471513 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.074920609173 -2.202390686731 -2.949248217214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.074920609173 -2.202390686731 -2.949248217214 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.483380737973 -2.184237884924 0.073782582360 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.483380737973 -2.184237884924 0.073782582360 0.1612777588D+00 0.1000000000D+01 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 673.3928355243 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) = -500.580889704 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 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 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= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.74D-02 8.01D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.47D-07 6.97D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.76D-10 1.75D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.67D-13 4.93D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.20D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 387 with 72 vectors. 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 -- -19.14338 -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 -1.06222 -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 -0.34914 -0.34170 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30442 -0.26333 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09036 0.11844 0.12089 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 0.34319 0.40800 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50692 0.52660 0.53343 Alpha virt. eigenvalues -- 0.53517 0.56051 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 0.97225 0.98334 1.01663 Alpha virt. eigenvalues -- 1.06266 1.10886 1.11574 1.14435 1.17301 Alpha virt. eigenvalues -- 1.19064 1.21365 1.26270 1.28299 1.30348 Alpha virt. eigenvalues -- 1.39417 1.39420 1.47805 1.48993 1.50921 Alpha virt. eigenvalues -- 1.58530 1.62197 1.64344 1.68472 1.70449 Alpha virt. eigenvalues -- 1.70815 1.71069 1.74897 1.75294 1.76026 Alpha virt. eigenvalues -- 1.80417 1.82718 1.83032 1.86334 1.86747 Alpha virt. eigenvalues -- 1.92176 1.95436 1.96246 1.96578 1.98463 Alpha virt. eigenvalues -- 2.02642 2.03326 2.05960 2.06116 2.10108 Alpha virt. eigenvalues -- 2.10348 2.13526 2.20950 2.21994 2.22744 Alpha virt. eigenvalues -- 2.24041 2.27070 2.29009 2.30058 2.36055 Alpha virt. eigenvalues -- 2.39370 2.40474 2.43588 2.43879 2.46793 Alpha virt. eigenvalues -- 2.47786 2.54222 2.59413 2.61431 2.65744 Alpha virt. eigenvalues -- 2.66300 2.69372 2.69575 2.70084 2.74810 Alpha virt. eigenvalues -- 2.77578 2.84215 2.86885 2.89207 2.92711 Alpha virt. eigenvalues -- 2.97418 3.13477 4.00060 4.17354 4.18046 Alpha virt. eigenvalues -- 4.26864 4.30016 4.42951 4.43193 4.56432 Alpha virt. eigenvalues -- 4.56629 4.71902 4.98233 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14337 -10.27060 -10.23983 -10.23965 1 1 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 2 2S -0.00003 -0.00006 -0.00013 -0.00027 -0.00058 3 2PX -0.00003 0.00003 -0.00006 -0.00001 0.00004 4 2PY 0.00000 0.00004 0.00004 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 6 3S 0.00022 0.00019 0.00100 -0.00005 0.00293 7 3PX 0.00004 0.00002 0.00004 -0.00002 0.00005 8 3PY -0.00008 -0.00005 0.00010 -0.00043 -0.00226 9 3PZ -0.00008 -0.00018 -0.00053 -0.00038 -0.00102 10 4XX -0.00005 0.00000 -0.00011 -0.00009 -0.00016 11 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 12 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 13 4XY -0.00002 0.00001 0.00001 -0.00006 -0.00009 14 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 15 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00008 16 2 C 1S -0.00001 0.00001 0.00005 0.00134 0.00133 17 2S -0.00004 0.00008 0.00020 -0.00023 -0.00047 18 2PX -0.00003 0.00006 -0.00003 -0.00007 0.00021 19 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 20 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00030 21 3S -0.00014 0.00000 -0.00135 0.00341 0.00608 22 3PX 0.00014 -0.00037 -0.00021 0.00180 0.00276 23 3PY 0.00001 0.00016 0.00075 -0.00048 -0.00163 24 3PZ 0.00002 -0.00026 -0.00046 -0.00055 -0.00020 25 4XX -0.00002 0.00000 0.00001 -0.00021 -0.00012 26 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 27 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 28 4XY -0.00001 0.00003 0.00003 -0.00002 -0.00008 29 4XZ -0.00002 0.00001 -0.00003 0.00006 0.00006 30 4YZ 0.00001 0.00000 0.00003 -0.00003 -0.00002 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 32 2S 0.00007 0.00005 0.00020 -0.00024 0.00047 33 2PX 0.00006 0.00004 -0.00003 -0.00007 -0.00021 34 2PY 0.00002 0.00000 0.00003 -0.00004 0.00002 35 2PZ 0.00002 0.00000 0.00000 -0.00001 0.00030 36 3S 0.00012 -0.00007 -0.00135 0.00345 -0.00606 37 3PX -0.00029 -0.00027 -0.00021 0.00182 -0.00275 38 3PY -0.00006 -0.00015 -0.00074 0.00049 -0.00163 39 3PZ -0.00014 -0.00022 -0.00046 -0.00055 0.00019 40 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 41 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 42 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 43 4XY -0.00002 -0.00002 -0.00003 0.00002 -0.00008 44 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 47 2S 0.00000 -0.00006 -0.00013 -0.00027 0.00057 48 2PX 0.00004 0.00001 -0.00006 -0.00001 -0.00004 49 2PY -0.00002 -0.00004 -0.00004 -0.00007 -0.00006 50 2PZ -0.00002 0.00001 0.00002 0.00016 -0.00024 51 3S -0.00011 0.00027 0.00100 -0.00004 -0.00293 52 3PX -0.00002 0.00004 0.00004 -0.00002 -0.00005 53 3PY -0.00005 0.00008 -0.00010 0.00044 -0.00225 54 3PZ -0.00001 -0.00020 -0.00053 -0.00039 0.00102 55 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 56 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 57 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 58 4XY -0.00002 0.00000 -0.00001 0.00007 -0.00009 59 4XZ -0.00002 -0.00002 0.00001 -0.00008 0.00011 60 4YZ 0.00000 0.00000 0.00003 0.00003 0.00008 61 5 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 62 2S 0.00001 0.00009 0.00000 0.00027 0.00062 63 6 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 64 2S 0.00003 0.00008 0.00000 0.00027 -0.00062 65 7 C 1S -0.00001 0.00000 -0.00021 0.70027 0.70455 66 2S -0.00005 0.00015 -0.00042 0.03496 0.03654 67 2PX -0.00019 0.00025 -0.00001 0.00037 0.00025 68 2PY -0.00007 0.00011 0.00015 -0.00010 0.00003 69 2PZ -0.00008 0.00008 -0.00003 0.00038 0.00046 70 3S 0.00124 -0.00145 0.00126 -0.01057 -0.02560 71 3PX 0.00112 -0.00101 0.00063 0.00022 0.00000 72 3PY 0.00017 -0.00043 -0.00049 -0.00074 0.00484 73 3PZ 0.00037 -0.00014 0.00088 -0.00157 -0.00470 74 4XX -0.00016 0.00018 0.00008 -0.00612 -0.00587 75 4YY -0.00009 0.00003 -0.00008 -0.00638 -0.00579 76 4ZZ -0.00004 0.00004 -0.00008 -0.00605 -0.00571 77 4XY -0.00004 0.00009 -0.00004 0.00005 -0.00001 78 4XZ -0.00005 0.00006 0.00013 0.00006 0.00004 79 4YZ -0.00002 0.00005 -0.00001 -0.00012 0.00001 80 8 H 1S -0.00005 0.00010 0.00005 -0.00020 0.00013 81 2S 0.00003 0.00010 0.00024 0.00150 0.00098 82 9 C 1S 0.00001 -0.00001 -0.00021 0.70419 -0.70063 83 2S 0.00012 0.00011 -0.00042 0.03516 -0.03634 84 2PX 0.00028 0.00013 -0.00001 0.00037 -0.00025 85 2PY -0.00011 -0.00007 -0.00015 0.00010 0.00003 86 2PZ 0.00011 0.00004 -0.00003 0.00039 -0.00046 87 3S -0.00176 -0.00072 0.00126 -0.01071 0.02554 88 3PX -0.00145 -0.00039 0.00063 0.00022 0.00001 89 3PY 0.00035 0.00031 0.00049 0.00071 0.00485 90 3PZ -0.00039 0.00004 0.00088 -0.00160 0.00469 91 4XX 0.00022 0.00009 0.00008 -0.00615 0.00583 92 4YY 0.00010 -0.00001 -0.00008 -0.00641 0.00575 93 4ZZ 0.00005 0.00001 -0.00008 -0.00609 0.00567 94 4XY -0.00008 -0.00006 0.00004 -0.00005 -0.00001 95 4XZ 0.00007 0.00004 0.00013 0.00006 -0.00004 96 4YZ -0.00004 -0.00004 0.00001 0.00012 0.00001 97 10 H 1S 0.00009 0.00006 0.00005 -0.00019 -0.00013 98 2S 0.00002 0.00010 0.00024 0.00151 -0.00097 99 11 H 1S 0.00002 0.00001 0.00001 -0.00017 0.00015 100 2S -0.00004 -0.00005 -0.00021 0.00005 -0.00002 101 12 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 102 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 103 13 O 1S -0.51738 0.84723 -0.00010 -0.00006 -0.00018 104 2S -0.01336 0.02196 -0.00015 -0.00012 -0.00066 105 2PX 0.00018 -0.00029 -0.00009 0.00008 0.00006 106 2PY 0.00042 -0.00066 0.00002 0.00000 0.00002 107 2PZ -0.00005 0.00011 -0.00005 0.00006 -0.00001 108 3S -0.00686 0.01119 0.00201 0.00121 0.00548 109 3PX 0.00031 -0.00026 0.00064 -0.00060 -0.00151 110 3PY 0.00011 -0.00044 -0.00003 0.00034 -0.00063 111 3PZ 0.00006 -0.00008 0.00033 -0.00035 -0.00001 112 4XX 0.00430 -0.00701 -0.00025 -0.00036 -0.00056 113 4YY 0.00427 -0.00709 -0.00052 -0.00004 -0.00048 114 4ZZ 0.00428 -0.00700 -0.00010 -0.00017 -0.00041 115 4XY -0.00001 0.00000 0.00015 -0.00008 -0.00009 116 4XZ -0.00001 -0.00004 -0.00016 -0.00020 -0.00026 117 4YZ -0.00002 0.00002 0.00023 0.00000 -0.00009 118 14 C 1S 0.00001 0.00003 0.99307 0.00008 0.00000 119 2S 0.00008 0.00032 0.04861 -0.00070 0.00000 120 2PX -0.00004 -0.00016 -0.00070 0.00006 0.00000 121 2PY -0.00040 0.00010 0.00000 0.00000 -0.00018 122 2PZ -0.00005 -0.00021 -0.00055 -0.00008 0.00000 123 3S -0.00069 -0.00286 -0.01442 0.00287 0.00001 124 3PX 0.00013 0.00055 0.00115 -0.00176 0.00000 125 3PY 0.00107 -0.00026 0.00000 0.00000 -0.00002 126 3PZ 0.00019 0.00077 0.00023 -0.00023 0.00000 127 4XX 0.00003 0.00012 -0.00870 0.00004 0.00000 128 4YY 0.00010 0.00040 -0.00876 -0.00007 0.00000 129 4ZZ 0.00003 0.00013 -0.00873 -0.00012 0.00000 130 4XY 0.00014 -0.00003 0.00000 0.00000 0.00001 131 4XZ 0.00002 0.00009 -0.00003 0.00019 0.00000 132 4YZ 0.00018 -0.00004 0.00000 0.00000 -0.00002 133 15 H 1S 0.00004 0.00017 -0.00020 0.00000 0.00000 134 2S 0.00003 0.00011 0.00232 0.00038 0.00000 135 16 H 1S 0.00004 0.00015 -0.00003 -0.00020 0.00000 136 2S -0.00001 -0.00004 0.00288 -0.00057 0.00000 137 17 O 1S 0.84722 0.51739 -0.00010 -0.00007 0.00018 138 2S 0.02192 0.01344 -0.00015 -0.00012 0.00066 139 2PX -0.00029 -0.00018 -0.00009 0.00008 -0.00006 140 2PY 0.00068 0.00039 -0.00002 0.00000 0.00002 141 2PZ 0.00009 0.00007 -0.00005 0.00006 0.00001 142 3S 0.01121 0.00682 0.00201 0.00124 -0.00548 143 3PX -0.00039 -0.00009 0.00064 -0.00061 0.00151 144 3PY 0.00030 0.00034 0.00003 -0.00034 -0.00063 145 3PZ -0.00009 -0.00004 0.00033 -0.00035 0.00000 146 4XX -0.00703 -0.00427 -0.00025 -0.00036 0.00055 147 4YY -0.00703 -0.00436 -0.00052 -0.00004 0.00048 148 4ZZ -0.00700 -0.00427 -0.00010 -0.00017 0.00041 149 4XY -0.00001 0.00001 -0.00015 0.00008 -0.00009 150 4XZ -0.00001 -0.00004 -0.00016 -0.00020 0.00026 151 4YZ -0.00003 -0.00001 -0.00023 0.00000 -0.00009 152 18 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 153 2S -0.00008 0.00012 -0.00005 -0.00016 -0.00019 154 2PX -0.00002 0.00003 0.00001 -0.00010 -0.00014 155 2PY -0.00001 -0.00002 0.00002 0.00002 -0.00004 156 2PZ 0.00001 -0.00001 0.00004 0.00008 0.00002 157 3S 0.00053 -0.00062 0.00020 0.00045 0.00043 158 3PX 0.00036 -0.00035 0.00024 0.00040 0.00083 159 3PY -0.00010 -0.00005 -0.00011 0.00009 0.00040 160 3PZ -0.00011 0.00004 -0.00002 -0.00039 -0.00080 161 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 162 4YY -0.00002 0.00005 -0.00002 -0.00005 -0.00008 163 4ZZ -0.00002 0.00005 -0.00001 -0.00005 -0.00008 164 4XY -0.00001 -0.00002 -0.00001 0.00002 -0.00003 165 4XZ 0.00001 -0.00001 0.00002 -0.00004 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4XX 0.00115 181 4YY -0.00241 182 4ZZ 0.00518 183 4XY 0.00706 184 4XZ 0.00731 185 4YZ 0.00693 186 22 H 1S 0.52933 187 2S 0.33567 188 23 H 1S 0.52800 189 2S 0.32798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947605 0.358597 -0.042519 0.660064 0.369104 -0.046765 2 C 0.358597 5.078306 0.006081 -0.042517 -0.044145 0.005173 3 C -0.042519 0.006081 5.078310 0.358595 0.005174 -0.044145 4 C 0.660064 -0.042517 0.358595 4.947603 -0.046765 0.369105 5 H 0.369104 -0.044145 0.005174 -0.046765 0.589131 -0.006060 6 H -0.046765 0.005173 -0.044145 0.369105 -0.006060 0.589127 7 C -0.026555 0.340596 -0.047076 -0.027347 0.002319 0.000099 8 H 0.005470 -0.057030 0.002812 0.000678 -0.000168 0.000017 9 C -0.027345 -0.047079 0.340598 -0.026556 0.000099 0.002319 10 H 0.000678 0.002812 -0.057031 0.005470 0.000017 -0.000168 11 H 0.005950 0.000119 0.369026 -0.036212 -0.000128 -0.005897 12 H -0.036211 0.369025 0.000119 0.005949 -0.005898 -0.000128 13 O 0.005846 -0.050811 0.000026 -0.001082 0.000197 -0.000030 14 C -0.000444 -0.000437 -0.000438 -0.000443 -0.000156 -0.000157 15 H 0.000435 -0.000393 -0.000393 0.000435 -0.000003 -0.000003 16 H 0.001988 0.002877 0.002877 0.001990 0.000418 0.000418 17 O -0.001081 0.000027 -0.050807 0.005844 -0.000030 0.000197 18 C -0.031781 0.324306 -0.043304 -0.031488 0.003128 -0.000074 19 H -0.004829 -0.025616 0.001585 0.002185 0.000596 -0.000019 20 H 0.005333 -0.035461 0.001162 0.000990 -0.000189 0.000019 21 C -0.031495 -0.043301 0.324301 -0.031779 -0.000074 0.003129 22 H 0.000990 0.001163 -0.035459 0.005333 0.000019 -0.000189 23 H 0.002186 0.001584 -0.025618 -0.004830 -0.000019 0.000596 7 8 9 10 11 12 1 C -0.026555 0.005470 -0.027345 0.000678 0.005950 -0.036211 2 C 0.340596 -0.057030 -0.047079 0.002812 0.000119 0.369025 3 C -0.047076 0.002812 0.340598 -0.057031 0.369026 0.000119 4 C -0.027347 0.000678 -0.026556 0.005470 -0.036212 0.005949 5 H 0.002319 -0.000168 0.000099 0.000017 -0.000128 -0.005898 6 H 0.000099 0.000017 0.002319 -0.000168 -0.005897 -0.000128 7 C 4.900699 0.365950 0.324442 -0.032258 0.005010 -0.035647 8 H 0.365950 0.615768 -0.032259 -0.004910 -0.000145 -0.003872 9 C 0.324442 -0.032259 4.900692 0.365951 -0.035647 0.005010 10 H -0.032258 -0.004910 0.365951 0.615767 -0.003872 -0.000145 11 H 0.005010 -0.000145 -0.035647 -0.003872 0.604999 0.000002 12 H -0.035647 -0.003872 0.005010 -0.000145 0.000002 0.605000 13 O 0.239142 -0.042976 -0.036113 0.002222 -0.000059 0.000563 14 C -0.054746 0.006335 -0.054745 0.006336 -0.000357 -0.000357 15 H 0.003500 0.000139 0.003501 0.000139 -0.000002 -0.000002 16 H 0.000774 -0.000474 0.000773 -0.000474 0.000105 0.000105 17 O -0.036116 0.002222 0.239145 -0.042976 0.000563 -0.000059 18 C -0.036224 0.000325 -0.015260 0.000281 0.005142 -0.035477 19 H 0.003855 -0.000217 0.000212 0.000020 -0.000131 -0.002447 20 H -0.004649 0.005102 0.001407 -0.000351 -0.000145 -0.001910 21 C -0.015260 0.000281 -0.036222 0.000326 -0.035478 0.005142 22 H 0.001407 -0.000351 -0.004649 0.005101 -0.001911 -0.000145 23 H 0.000212 0.000020 0.003855 -0.000217 -0.002446 -0.000131 13 14 15 16 17 18 1 C 0.005846 -0.000444 0.000435 0.001988 -0.001081 -0.031781 2 C -0.050811 -0.000437 -0.000393 0.002877 0.000027 0.324306 3 C 0.000026 -0.000438 -0.000393 0.002877 -0.050807 -0.043304 4 C -0.001082 -0.000443 0.000435 0.001990 0.005844 -0.031488 5 H 0.000197 -0.000156 -0.000003 0.000418 -0.000030 0.003128 6 H -0.000030 -0.000157 -0.000003 0.000418 0.000197 -0.000074 7 C 0.239142 -0.054746 0.003500 0.000774 -0.036116 -0.036224 8 H -0.042976 0.006335 0.000139 -0.000474 0.002222 0.000325 9 C -0.036113 -0.054745 0.003501 0.000773 0.239145 -0.015260 10 H 0.002222 0.006336 0.000139 -0.000474 -0.042976 0.000281 11 H -0.000059 -0.000357 -0.000002 0.000105 0.000563 0.005142 12 H 0.000563 -0.000357 -0.000002 0.000105 -0.000059 -0.035477 13 O 8.276370 0.254598 -0.033379 -0.049101 -0.048559 0.002984 14 C 0.254598 4.664966 0.363689 0.353330 0.254599 -0.000067 15 H -0.033379 0.363689 0.608209 -0.058038 -0.033379 0.000013 16 H -0.049101 0.353330 -0.058038 0.656788 -0.049100 -0.000109 17 O -0.048559 0.254599 -0.033379 -0.049100 8.276359 0.000216 18 C 0.002984 -0.000067 0.000013 -0.000109 0.000216 5.119583 19 H -0.000063 0.000002 0.000000 0.000002 0.000001 0.365777 20 H 0.000057 -0.000004 0.000000 -0.000003 0.000001 0.360640 21 C 0.000216 -0.000067 0.000013 -0.000109 0.002984 0.350664 22 H 0.000001 -0.000004 0.000000 -0.000003 0.000057 -0.033266 23 H 0.000001 0.000002 0.000000 0.000002 -0.000063 -0.031501 19 20 21 22 23 1 C -0.004829 0.005333 -0.031495 0.000990 0.002186 2 C -0.025616 -0.035461 -0.043301 0.001163 0.001584 3 C 0.001585 0.001162 0.324301 -0.035459 -0.025618 4 C 0.002185 0.000990 -0.031779 0.005333 -0.004830 5 H 0.000596 -0.000189 -0.000074 0.000019 -0.000019 6 H -0.000019 0.000019 0.003129 -0.000189 0.000596 7 C 0.003855 -0.004649 -0.015260 0.001407 0.000212 8 H -0.000217 0.005102 0.000281 -0.000351 0.000020 9 C 0.000212 0.001407 -0.036222 -0.004649 0.003855 10 H 0.000020 -0.000351 0.000326 0.005101 -0.000217 11 H -0.000131 -0.000145 -0.035478 -0.001911 -0.002446 12 H -0.002447 -0.001910 0.005142 -0.000145 -0.000131 13 O -0.000063 0.000057 0.000216 0.000001 0.000001 14 C 0.000002 -0.000004 -0.000067 -0.000004 0.000002 15 H 0.000000 0.000000 0.000013 0.000000 0.000000 16 H 0.000002 -0.000003 -0.000109 -0.000003 0.000002 17 O 0.000001 0.000001 0.002984 0.000057 -0.000063 18 C 0.365777 0.360640 0.350664 -0.033266 -0.031501 19 H 0.590329 -0.037340 -0.031501 0.004490 -0.010914 20 H -0.037340 0.608061 -0.033265 -0.008948 0.004491 21 C -0.031501 -0.033265 5.119592 0.360635 0.365777 22 H 0.004490 -0.008948 0.360635 0.608068 -0.037339 23 H -0.010914 0.004491 0.365777 -0.037339 0.590331 Mulliken charges: 1 1 C -0.115221 2 C -0.143877 3 C -0.143876 4 C -0.115223 5 H 0.133434 6 H 0.133437 7 C 0.127872 8 H 0.137283 9 C 0.127870 10 H 0.137283 11 H 0.131516 12 H 0.131514 13 O -0.520050 14 C 0.208567 15 H 0.145518 16 H 0.134964 17 O -0.520045 18 C -0.274508 19 H 0.144023 20 H 0.135003 21 C -0.274507 22 H 0.135000 23 H 0.144023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018213 2 C -0.012362 3 C -0.012361 4 C 0.018214 7 C 0.265155 9 C 0.265153 13 O -0.520050 14 C 0.489049 17 O -0.520045 18 C 0.004518 21 C 0.004515 APT charges: 1 1 C -0.508206 2 C -0.518895 3 C -0.518894 4 C -0.508138 5 H 0.548950 6 H 0.548935 7 C -0.313540 8 H 0.479058 9 C -0.313550 10 H 0.479054 11 H 0.501485 12 H 0.501486 13 O -0.391399 14 C -0.527382 15 H 0.641646 16 H 0.281377 17 O -0.391391 18 C -0.980944 19 H 0.536003 20 H 0.449655 21 C -0.980972 22 H 0.449671 23 H 0.535990 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.040744 2 C -0.017408 3 C -0.017409 4 C 0.040798 7 C 0.165518 9 C 0.165504 13 O -0.391399 14 C 0.395642 17 O -0.391391 18 C 0.004713 21 C 0.004689 Electronic spatial extent (au): = 1341.5970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7072 Y= 0.0000 Z= 0.1974 Tot= 1.7186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1522 YY= -66.7136 ZZ= -61.9963 XY= -0.0002 XZ= 2.0722 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1981 YY= -1.7595 ZZ= 2.9577 XY= -0.0002 XZ= 2.0722 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7920 YYY= 0.0000 ZZZ= -1.9842 XYY= -6.9869 XXY= 0.0003 XXZ= 3.6045 XZZ= 5.4065 YZZ= 0.0000 YYZ= 1.8675 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8346 YYYY= -449.8690 ZZZZ= -349.8795 XXXY= -0.0008 XXXZ= 5.3577 YYYX= -0.0009 YYYZ= 0.0001 ZZZX= -2.1495 ZZZY= 0.0000 XXYY= -251.4279 XXZZ= -221.3372 YYZZ= -127.8371 XXYZ= -0.0006 YYXZ= -1.2573 ZZXY= -0.0004 N-N= 6.733928355243D+02 E-N=-2.512004213323D+03 KE= 4.958019250460D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143376 29.026986 2 O -19.143372 29.026841 3 O -10.270603 15.889597 4 O -10.239832 15.887617 5 O -10.239653 15.895893 6 O -10.194634 15.894946 7 O -10.194607 15.886119 8 O -10.189203 15.882904 9 O -10.189012 15.889559 10 O -10.184181 15.875337 11 O -10.183346 15.888555 12 O -1.062223 2.255735 13 O -0.974978 2.721648 14 O -0.862053 1.367253 15 O -0.749316 1.502977 16 O -0.749014 1.588056 17 O -0.740845 1.500464 18 O -0.635666 1.702844 19 O -0.608692 1.633278 20 O -0.593039 1.371582 21 O -0.591986 1.505006 22 O -0.525707 0.966527 23 O -0.496538 1.162467 24 O -0.496076 1.535530 25 O -0.476892 1.404492 26 O -0.461100 1.153853 27 O -0.430328 1.516234 28 O -0.424518 1.176321 29 O -0.412460 1.269315 30 O -0.399805 1.305179 31 O -0.388180 1.491232 32 O -0.380017 1.268866 33 O -0.375236 1.496379 34 O -0.349135 1.575636 35 O -0.341699 1.545810 36 O -0.317010 2.237282 37 O -0.306490 1.454226 38 O -0.304418 1.567330 39 O -0.263333 1.625720 40 O -0.254035 2.189776 41 O -0.232307 1.765593 42 V 0.014650 1.386286 43 V 0.076412 0.914664 44 V 0.090355 1.350553 45 V 0.118444 0.915331 46 V 0.120893 1.818555 47 V 0.138048 1.110288 48 V 0.138633 1.074857 49 V 0.140882 1.173993 50 V 0.159242 1.440195 51 V 0.160336 1.268266 52 V 0.164325 1.639945 53 V 0.181107 1.309729 54 V 0.183477 1.195743 55 V 0.193291 1.293673 56 V 0.202981 1.864419 57 V 0.209750 1.606094 58 V 0.220304 1.615881 59 V 0.225127 1.275606 60 V 0.232677 2.130691 61 V 0.239145 1.404453 62 V 0.253636 1.723343 63 V 0.287046 2.018849 64 V 0.305804 2.089896 65 V 0.343185 1.933261 66 V 0.407997 2.414442 67 V 0.412382 1.913990 68 V 0.482748 1.607553 69 V 0.506924 2.122302 70 V 0.526596 1.947009 71 V 0.533432 1.863292 72 V 0.535168 2.535572 73 V 0.560515 2.156044 74 V 0.565120 2.152421 75 V 0.580663 1.930628 76 V 0.598608 2.466439 77 V 0.604597 2.212056 78 V 0.615490 2.524680 79 V 0.636335 2.137591 80 V 0.642299 2.751866 81 V 0.655600 2.567088 82 V 0.685599 2.595713 83 V 0.686637 2.198435 84 V 0.706744 2.310180 85 V 0.731020 2.093301 86 V 0.748727 2.239104 87 V 0.792496 2.422632 88 V 0.804160 2.458948 89 V 0.819125 2.390413 90 V 0.821411 2.793032 91 V 0.840751 2.596975 92 V 0.842276 2.616748 93 V 0.850301 2.702132 94 V 0.852766 2.619148 95 V 0.859703 2.396287 96 V 0.867698 2.727316 97 V 0.885383 2.435767 98 V 0.891041 2.855391 99 V 0.900763 2.620569 100 V 0.915169 2.574257 101 V 0.933408 2.637224 102 V 0.947338 2.710478 103 V 0.952836 2.742720 104 V 0.972254 2.645994 105 V 0.983338 2.472634 106 V 1.016632 2.588740 107 V 1.062657 2.431488 108 V 1.108860 2.953465 109 V 1.115740 2.581895 110 V 1.144348 2.618230 111 V 1.173008 2.460816 112 V 1.190642 2.700258 113 V 1.213648 2.298598 114 V 1.262702 2.375898 115 V 1.282994 2.652988 116 V 1.303481 2.449095 117 V 1.394167 2.982457 118 V 1.394200 2.859266 119 V 1.478050 2.625318 120 V 1.489929 2.640448 121 V 1.509210 2.693399 122 V 1.585298 2.838578 123 V 1.621970 2.816941 124 V 1.643440 2.805900 125 V 1.684721 2.915491 126 V 1.704488 2.920855 127 V 1.708145 3.022998 128 V 1.710690 3.001224 129 V 1.748970 3.081513 130 V 1.752940 3.012642 131 V 1.760261 3.011981 132 V 1.804172 3.120004 133 V 1.827181 3.128723 134 V 1.830315 3.007333 135 V 1.863339 3.133800 136 V 1.867469 3.528745 137 V 1.921759 3.403056 138 V 1.954356 3.383266 139 V 1.962459 3.270938 140 V 1.965780 3.689427 141 V 1.984625 3.644304 142 V 2.026416 3.627272 143 V 2.033258 3.577283 144 V 2.059603 3.697309 145 V 2.061164 3.435374 146 V 2.101084 3.471488 147 V 2.103485 3.448349 148 V 2.135262 3.676498 149 V 2.209498 3.850515 150 V 2.219945 3.608395 151 V 2.227444 3.693986 152 V 2.240414 3.929300 153 V 2.270697 3.666053 154 V 2.290087 3.603401 155 V 2.300579 3.685822 156 V 2.360551 3.795217 157 V 2.393702 3.832572 158 V 2.404744 3.767025 159 V 2.435883 3.868887 160 V 2.438791 3.878597 161 V 2.467930 3.905397 162 V 2.477859 3.933210 163 V 2.542217 4.019800 164 V 2.594128 4.087574 165 V 2.614306 4.249839 166 V 2.657440 4.208833 167 V 2.662998 4.129113 168 V 2.693715 4.168692 169 V 2.695748 4.199894 170 V 2.700838 4.188627 171 V 2.748102 4.371845 172 V 2.775780 4.305669 173 V 2.842145 4.448528 174 V 2.868845 4.656407 175 V 2.892070 4.605581 176 V 2.927111 4.640347 177 V 2.974183 4.520291 178 V 3.134766 5.056620 179 V 4.000603 10.711052 180 V 4.173536 10.585964 181 V 4.180459 10.210028 182 V 4.268637 10.215783 183 V 4.300157 10.339509 184 V 4.429514 10.540474 185 V 4.431929 10.746142 186 V 4.564322 10.571595 187 V 4.566288 10.657420 188 V 4.719016 11.136256 189 V 4.982327 11.914976 Total kinetic energy from orbitals= 4.958019250460D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.713 0.000 144.739 5.642 0.000 126.455 Calling FoFJK, ICntrl= 100147 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 0.000464958 -0.003004976 -0.006784619 2 6 -0.001125389 0.001545955 -0.004351317 3 6 -0.001121407 -0.001548040 -0.004350725 4 6 0.000482634 0.003016241 -0.006790031 5 1 0.000524235 -0.000151511 0.007336216 6 1 0.000517861 0.000146415 0.007340998 7 6 0.013460541 0.006310416 0.003724566 8 1 -0.006649538 -0.005514798 0.005097702 9 6 0.013457377 -0.006312988 0.003720277 10 1 -0.006649511 0.005515014 0.005098278 11 1 0.000210423 0.008754400 -0.001308318 12 1 0.000209617 -0.008756005 -0.001308813 13 8 0.002063753 -0.012033612 0.005411550 14 6 -0.020158866 0.000001557 -0.023212017 15 1 -0.001508903 -0.000000294 0.008221230 16 1 0.007712953 0.000000167 -0.001492591 17 8 0.002063958 0.012031976 0.005414906 18 6 -0.008712593 0.008357150 -0.000690992 19 1 0.005080875 -0.001274731 -0.003088591 20 1 0.001659118 -0.000834681 0.002902909 21 6 -0.008724563 -0.008356367 -0.000706093 22 1 0.001659962 0.000834349 0.002904225 23 1 0.005082506 0.001274362 -0.003088752 ------------------------------------------------------------------- Cartesian Forces: Max 0.023212017 RMS 0.006500605 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014009915 RMS 0.002962201 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00146 0.00300 0.00657 0.01075 0.01355 Eigenvalues --- 0.01934 0.02161 0.02586 0.02588 0.03347 Eigenvalues --- 0.03463 0.04000 0.04057 0.04093 0.04365 Eigenvalues --- 0.04525 0.04829 0.05572 0.06115 0.06522 Eigenvalues --- 0.06963 0.07023 0.07849 0.07893 0.08050 Eigenvalues --- 0.08633 0.08913 0.09701 0.10033 0.10050 Eigenvalues --- 0.10590 0.10696 0.11000 0.11421 0.12103 Eigenvalues --- 0.16662 0.16857 0.19303 0.19981 0.21987 Eigenvalues --- 0.22288 0.23707 0.24253 0.25186 0.25365 Eigenvalues --- 0.26715 0.27643 0.28233 0.29806 0.31394 Eigenvalues --- 0.31428 0.31473 0.31642 0.31720 0.31790 Eigenvalues --- 0.32387 0.32665 0.32738 0.34155 0.37664 Eigenvalues --- 0.37816 0.37891 0.52231 RFO step: Lambda=-8.76381907D-03 EMin= 1.46442906D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03106025 RMS(Int)= 0.00090509 Iteration 2 RMS(Cart)= 0.00081425 RMS(Int)= 0.00032985 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00032985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86175 -0.00008 0.00000 -0.00533 -0.00547 2.85628 R2 2.53482 -0.00474 0.00000 -0.00502 -0.00535 2.52947 R3 2.03748 0.00583 0.00000 0.01527 0.01527 2.05275 R4 2.93527 -0.00284 0.00000 -0.00819 -0.00809 2.92718 R5 2.09219 -0.00880 0.00000 -0.02549 -0.02549 2.06670 R6 2.93757 0.00090 0.00000 0.00486 0.00487 2.94244 R7 2.86173 -0.00008 0.00000 -0.00531 -0.00545 2.85628 R8 2.93529 -0.00285 0.00000 -0.00821 -0.00811 2.92718 R9 2.09219 -0.00880 0.00000 -0.02548 -0.02548 2.06670 R10 2.93753 0.00091 0.00000 0.00490 0.00491 2.94244 R11 2.03746 0.00584 0.00000 0.01529 0.01529 2.05275 R12 2.09015 -0.00677 0.00000 -0.01780 -0.01780 2.07236 R13 2.94554 -0.00410 0.00000 -0.00936 -0.00940 2.93613 R14 2.72894 -0.00609 0.00000 -0.03335 -0.03344 2.69550 R15 2.09015 -0.00678 0.00000 -0.01780 -0.01780 2.07236 R16 2.72892 -0.00609 0.00000 -0.03333 -0.03342 2.69550 R17 2.72112 -0.01401 0.00000 -0.05287 -0.05259 2.66854 R18 2.07526 -0.00353 0.00000 -0.00361 -0.00361 2.07166 R19 2.07686 -0.00300 0.00000 0.00008 0.00008 2.07694 R20 2.72112 -0.01401 0.00000 -0.05286 -0.05258 2.66853 R21 2.08711 -0.00601 0.00000 -0.01942 -0.01942 2.06769 R22 2.08387 -0.00317 0.00000 -0.00981 -0.00981 2.07407 R23 2.92255 0.00292 0.00000 0.01540 0.01542 2.93797 R24 2.08388 -0.00317 0.00000 -0.00981 -0.00981 2.07407 R25 2.08711 -0.00602 0.00000 -0.01942 -0.01942 2.06769 A1 2.00110 -0.00010 0.00000 -0.00352 -0.00350 1.99760 A2 2.07704 0.00461 0.00000 0.04046 0.04046 2.11749 A3 2.20505 -0.00452 0.00000 -0.03695 -0.03695 2.16809 A4 1.90138 -0.00120 0.00000 -0.00159 -0.00147 1.89991 A5 1.95862 0.00058 0.00000 0.00709 0.00699 1.96560 A6 1.87229 0.00145 0.00000 0.01451 0.01456 1.88684 A7 1.92724 -0.00051 0.00000 -0.00972 -0.00979 1.91745 A8 1.85039 0.00146 0.00000 0.00206 0.00192 1.85231 A9 1.94969 -0.00169 0.00000 -0.01190 -0.01191 1.93779 A10 1.90141 -0.00120 0.00000 -0.00160 -0.00148 1.89992 A11 1.95863 0.00058 0.00000 0.00708 0.00698 1.96561 A12 1.87224 0.00145 0.00000 0.01453 0.01457 1.88682 A13 1.92724 -0.00051 0.00000 -0.00972 -0.00979 1.91745 A14 1.85041 0.00146 0.00000 0.00205 0.00191 1.85233 A15 1.94968 -0.00169 0.00000 -0.01189 -0.01190 1.93778 A16 2.00108 -0.00009 0.00000 -0.00350 -0.00348 1.99759 A17 2.20504 -0.00451 0.00000 -0.03694 -0.03694 2.16809 A18 2.07707 0.00461 0.00000 0.04043 0.04043 2.11750 A19 1.95556 -0.00292 0.00000 -0.04134 -0.04275 1.91281 A20 1.91423 0.00013 0.00000 -0.00232 -0.00239 1.91184 A21 1.94914 0.00291 0.00000 0.03370 0.03374 1.98289 A22 1.99412 -0.00024 0.00000 -0.02797 -0.02922 1.96490 A23 1.81337 0.00195 0.00000 0.04824 0.04899 1.86236 A24 1.83184 -0.00145 0.00000 -0.00288 -0.00316 1.82868 A25 1.91424 0.00013 0.00000 -0.00232 -0.00240 1.91184 A26 1.95554 -0.00292 0.00000 -0.04133 -0.04274 1.91280 A27 1.94916 0.00291 0.00000 0.03369 0.03373 1.98289 A28 1.99412 -0.00024 0.00000 -0.02797 -0.02922 1.96490 A29 1.83184 -0.00145 0.00000 -0.00289 -0.00316 1.82868 A30 1.81336 0.00195 0.00000 0.04824 0.04899 1.86235 A31 1.90016 -0.00075 0.00000 -0.00482 -0.00454 1.89562 A32 1.87266 0.00102 0.00000 0.02540 0.02443 1.89709 A33 1.91535 0.00086 0.00000 0.01540 0.01484 1.93020 A34 1.85480 0.00460 0.00000 0.02623 0.02585 1.88065 A35 2.02504 -0.00735 0.00000 -0.09767 -0.09757 1.92748 A36 1.87265 0.00102 0.00000 0.02541 0.02443 1.89708 A37 1.91536 0.00086 0.00000 0.01539 0.01484 1.93020 A38 1.90016 -0.00075 0.00000 -0.00482 -0.00454 1.89561 A39 1.90655 0.00021 0.00000 -0.00058 -0.00053 1.90602 A40 1.92602 -0.00037 0.00000 -0.01183 -0.01185 1.91417 A41 1.91810 -0.00160 0.00000 -0.00839 -0.00843 1.90966 A42 1.85324 -0.00006 0.00000 0.00916 0.00911 1.86235 A43 1.92454 0.00121 0.00000 0.01045 0.01040 1.93495 A44 1.93435 0.00067 0.00000 0.00179 0.00169 1.93604 A45 1.91813 -0.00160 0.00000 -0.00842 -0.00846 1.90967 A46 1.92604 -0.00037 0.00000 -0.01182 -0.01185 1.91419 A47 1.90655 0.00021 0.00000 -0.00060 -0.00055 1.90601 A48 1.93432 0.00068 0.00000 0.00182 0.00172 1.93604 A49 1.92454 0.00121 0.00000 0.01045 0.01040 1.93494 A50 1.85323 -0.00006 0.00000 0.00917 0.00912 1.86235 D1 -0.98938 -0.00083 0.00000 -0.00676 -0.00671 -0.99609 D2 -3.12908 0.00028 0.00000 0.00197 0.00210 -3.12697 D3 1.00635 0.00104 0.00000 0.00236 0.00240 1.00876 D4 2.15216 -0.00089 0.00000 -0.00681 -0.00682 2.14535 D5 0.01247 0.00022 0.00000 0.00192 0.00200 0.01447 D6 -2.13528 0.00098 0.00000 0.00231 0.00230 -2.13299 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D8 3.14138 -0.00006 0.00000 0.00006 0.00001 3.14138 D9 -3.14152 0.00006 0.00000 0.00003 0.00008 -3.14144 D10 -0.00017 0.00000 0.00000 0.00011 0.00011 -0.00006 D11 -3.11097 -0.00159 0.00000 -0.06359 -0.06295 3.10926 D12 0.93840 0.00087 0.00000 0.00715 0.00706 0.94547 D13 -1.08476 0.00085 0.00000 -0.00780 -0.00787 -1.09263 D14 -0.95251 -0.00202 0.00000 -0.06219 -0.06162 -1.01413 D15 3.09686 0.00044 0.00000 0.00855 0.00840 3.10526 D16 1.07370 0.00043 0.00000 -0.00640 -0.00654 1.06716 D17 1.16228 -0.00346 0.00000 -0.08073 -0.08016 1.08212 D18 -1.07153 -0.00100 0.00000 -0.00999 -0.01014 -1.08167 D19 -3.09469 -0.00101 0.00000 -0.02494 -0.02508 -3.11977 D20 1.15808 0.00045 0.00000 0.00718 0.00707 1.16515 D21 -3.09393 0.00029 0.00000 0.01115 0.01100 -3.08293 D22 -0.95550 -0.00017 0.00000 -0.00010 -0.00014 -0.95564 D23 -3.09543 0.00048 0.00000 0.01323 0.01333 -3.08210 D24 -1.06425 0.00032 0.00000 0.01720 0.01726 -1.04699 D25 1.07418 -0.00015 0.00000 0.00595 0.00612 1.08030 D26 -0.99517 -0.00019 0.00000 -0.00402 -0.00395 -0.99913 D27 1.03601 -0.00034 0.00000 -0.00005 -0.00002 1.03599 D28 -3.10875 -0.00081 0.00000 -0.01130 -0.01117 -3.11991 D29 0.98934 0.00083 0.00000 0.00680 0.00675 0.99609 D30 -2.15204 0.00089 0.00000 0.00673 0.00673 -2.14530 D31 3.12905 -0.00028 0.00000 -0.00194 -0.00207 3.12698 D32 -0.01232 -0.00023 0.00000 -0.00201 -0.00209 -0.01441 D33 -1.00641 -0.00104 0.00000 -0.00232 -0.00235 -1.00877 D34 2.13539 -0.00098 0.00000 -0.00239 -0.00237 2.13302 D35 -0.93835 -0.00087 0.00000 -0.00714 -0.00706 -0.94541 D36 3.11103 0.00159 0.00000 0.06359 0.06295 -3.10920 D37 1.08483 -0.00085 0.00000 0.00779 0.00787 1.09270 D38 -3.09684 -0.00044 0.00000 -0.00853 -0.00838 -3.10522 D39 0.95254 0.00202 0.00000 0.06221 0.06163 1.01417 D40 -1.07366 -0.00043 0.00000 0.00641 0.00655 -1.06711 D41 1.07155 0.00100 0.00000 0.01001 0.01016 1.08171 D42 -1.16225 0.00346 0.00000 0.08074 0.08017 -1.08208 D43 3.09474 0.00101 0.00000 0.02494 0.02508 3.11982 D44 0.95566 0.00017 0.00000 0.00004 0.00008 0.95574 D45 3.09408 -0.00030 0.00000 -0.01119 -0.01104 3.08304 D46 -1.15793 -0.00045 0.00000 -0.00721 -0.00710 -1.16503 D47 -1.07404 0.00015 0.00000 -0.00600 -0.00617 -1.08021 D48 1.06438 -0.00032 0.00000 -0.01723 -0.01729 1.04709 D49 3.09556 -0.00048 0.00000 -0.01325 -0.01335 3.08221 D50 3.10889 0.00081 0.00000 0.01125 0.01112 3.12000 D51 -1.03588 0.00034 0.00000 0.00002 -0.00001 -1.03588 D52 0.99530 0.00019 0.00000 0.00400 0.00393 0.99923 D53 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D54 2.21216 -0.00401 0.00000 -0.07951 -0.07924 2.13292 D55 -2.09628 -0.00267 0.00000 -0.03695 -0.03688 -2.13316 D56 -2.21226 0.00401 0.00000 0.07952 0.07925 -2.13300 D57 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D58 1.97468 0.00134 0.00000 0.04258 0.04237 2.01706 D59 2.09617 0.00267 0.00000 0.03696 0.03690 2.13307 D60 -1.97481 -0.00134 0.00000 -0.04255 -0.04235 -2.01716 D61 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D62 1.81322 0.00154 0.00000 0.02867 0.02854 1.84176 D63 -2.35880 0.00077 0.00000 0.02642 0.02725 -2.33156 D64 -0.25964 0.00074 0.00000 0.01555 0.01530 -0.24434 D65 -1.81313 -0.00154 0.00000 -0.02868 -0.02855 -1.84168 D66 0.25975 -0.00074 0.00000 -0.01558 -0.01533 0.24443 D67 2.35891 -0.00077 0.00000 -0.02644 -0.02727 2.33164 D68 2.42532 0.00414 0.00000 0.03503 0.03565 2.46097 D69 -1.64355 -0.00378 0.00000 -0.05959 -0.05995 -1.70350 D70 0.42631 0.00031 0.00000 -0.01830 -0.01824 0.40807 D71 -0.42636 -0.00031 0.00000 0.01831 0.01825 -0.40811 D72 -2.42538 -0.00414 0.00000 -0.03501 -0.03563 -2.46101 D73 1.64350 0.00378 0.00000 0.05960 0.05996 1.70346 D74 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D75 -2.13361 0.00110 0.00000 0.01943 0.01943 -2.11418 D76 2.10265 0.00000 0.00000 0.00055 0.00050 2.10315 D77 -2.10282 0.00000 0.00000 -0.00053 -0.00048 -2.10330 D78 2.04685 0.00109 0.00000 0.01887 0.01892 2.06577 D79 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D80 2.13340 -0.00109 0.00000 -0.01938 -0.01938 2.11402 D81 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D82 -2.04704 -0.00109 0.00000 -0.01886 -0.01891 -2.06595 Item Value Threshold Converged? Maximum Force 0.014010 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.172046 0.001800 NO RMS Displacement 0.031199 0.001200 NO Predicted change in Energy=-4.865508D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354712 -0.481279 0.012599 2 6 0 0.243884 0.144404 -1.358826 3 6 0 0.243915 -2.445514 -1.358813 4 6 0 0.354733 -1.819819 0.012606 5 1 0 0.427185 0.129655 0.907856 6 1 0 0.427275 -2.430741 0.907866 7 6 0 1.406998 -0.373678 -2.240951 8 1 0 1.319325 0.047426 -3.249719 9 6 0 1.406994 -1.927411 -2.240970 10 1 0 1.319275 -2.348492 -3.249743 11 1 0 0.261448 -3.538509 -1.325181 12 1 0 0.261391 1.237399 -1.325195 13 8 0 2.697999 -0.009907 -1.755569 14 6 0 3.301938 -1.150572 -1.182640 15 1 0 4.367609 -1.150555 -1.439863 16 1 0 3.170543 -1.150615 -0.091455 17 8 0 2.698019 -2.291198 -1.755664 18 6 0 -1.066111 -0.373219 -2.022499 19 1 0 -1.927214 0.016505 -1.471285 20 1 0 -1.142257 0.018759 -3.044834 21 6 0 -1.066118 -1.927928 -2.022438 22 1 0 -1.142360 -2.319988 -3.044734 23 1 0 -1.927181 -2.317594 -1.471119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511479 0.000000 3 C 2.398179 2.589918 0.000000 4 C 1.338539 2.398183 1.511478 0.000000 5 H 1.086268 2.274129 3.435531 2.146432 0.000000 6 H 2.146431 3.435534 2.274132 1.086268 2.560396 7 C 2.489452 1.548995 2.534450 2.876996 3.335920 8 H 3.442778 2.177488 3.308592 3.880696 4.253011 9 C 2.877007 2.534447 1.548995 2.489465 3.886728 10 H 3.880688 3.308559 2.177482 3.442784 4.921653 11 H 3.338413 3.683108 1.093653 2.179971 4.297598 12 H 2.179967 1.093653 3.683108 3.338413 2.498219 13 O 2.973147 2.490763 3.480248 3.448640 3.502843 14 C 3.250029 3.325612 3.325571 3.250003 3.778009 15 H 4.319828 4.323031 4.323001 4.319809 4.762107 16 H 2.896159 3.442185 3.442109 2.896109 3.188060 17 O 3.448716 3.480289 2.490769 2.973208 4.255767 18 C 2.484358 1.557074 2.539892 2.872821 3.327130 19 H 2.767108 2.177767 3.284507 3.283489 3.349076 20 H 3.440763 2.186274 3.291926 3.869016 4.254316 21 C 2.872790 2.539891 1.557074 2.484333 3.879462 22 H 3.869025 3.291988 2.186285 3.440754 4.907870 23 H 3.283367 3.284442 2.177758 2.767011 4.146273 6 7 8 9 10 6 H 0.000000 7 C 3.886697 0.000000 8 H 4.921643 1.096644 0.000000 9 C 3.335919 1.553733 2.219288 0.000000 10 H 4.253015 2.219290 2.395918 1.096643 0.000000 11 H 2.498229 3.488134 4.204983 2.178665 2.497814 12 H 4.297595 2.178667 2.497809 3.488133 4.204951 13 O 4.255644 1.426397 2.033842 2.362018 3.098776 14 C 3.777927 2.305295 3.104637 2.305288 3.104655 15 H 4.762030 3.163937 3.742028 3.163940 3.742066 16 H 3.187927 2.886876 3.851875 2.886855 3.851868 17 O 3.502876 2.362017 3.098735 1.426397 2.033836 18 C 3.879515 2.482738 2.715385 2.929077 3.331350 19 H 4.146443 3.444067 3.701864 3.935501 4.392700 20 H 4.907883 2.701654 2.470260 3.306426 3.421257 21 C 3.327119 2.929121 3.331454 2.482749 2.715373 22 H 4.254300 3.306572 3.421485 2.701732 2.470321 23 H 3.349005 3.935505 4.392782 3.444073 3.701882 11 12 13 14 15 11 H 0.000000 12 H 4.775908 0.000000 13 O 4.309646 2.770930 0.000000 14 C 3.868739 3.868805 1.412128 0.000000 15 H 4.751424 4.751473 2.046544 1.096275 0.000000 16 H 3.960675 3.960794 2.072146 1.099067 1.803100 17 O 2.770916 4.309693 2.281291 1.412127 2.046540 18 C 3.502531 2.200587 3.791012 4.515472 5.519875 19 H 4.177285 2.510362 4.634017 5.365577 6.402172 20 H 4.193059 2.532285 4.050999 4.958424 5.856778 21 C 2.200584 3.502531 4.233038 4.515469 5.519881 22 H 2.532258 4.193129 4.663344 4.958499 5.856871 23 H 2.510384 4.177213 5.176738 5.365523 6.402135 16 17 18 19 20 16 H 0.000000 17 O 2.072148 0.000000 18 C 4.720435 4.233027 0.000000 19 H 5.408625 5.176789 1.094175 0.000000 20 H 5.356316 4.663215 1.097549 1.758471 0.000000 21 C 4.720403 3.791024 1.554709 2.196833 2.200155 22 H 5.356343 4.051054 2.200157 2.924199 2.338747 23 H 5.408520 4.634019 2.196828 2.334099 2.924249 21 22 23 21 C 0.000000 22 H 1.097549 0.000000 23 H 1.094175 1.758470 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 -0.623683 0.669305 1.478004 2 6 0 -0.728187 1.294961 0.106071 3 6 0 -0.728151 -1.294956 0.106134 4 6 0 -0.623659 -0.669234 1.478038 5 1 0 -0.555340 1.280257 2.373574 6 1 0 -0.555245 -1.280139 2.373634 7 6 0 0.438983 0.776866 -0.770671 8 1 0 0.355962 1.197950 -1.779840 9 6 0 0.438983 -0.776868 -0.770660 10 1 0 0.355917 -1.197968 -1.779819 11 1 0 -0.710771 -2.387950 0.139868 12 1 0 -0.710837 2.387957 0.139762 13 8 0 1.727732 1.140648 -0.279348 14 6 0 2.329025 -0.000004 0.296382 15 1 0 3.395870 0.000009 0.044076 16 1 0 2.192599 -0.000027 1.386949 17 8 0 1.727757 -1.140643 -0.279399 18 6 0 -2.035106 0.777323 -0.563626 19 1 0 -2.898743 1.167056 -0.016396 20 1 0 -2.106538 1.169281 -1.586308 21 6 0 -2.035111 -0.777386 -0.563534 22 1 0 -2.106637 -1.169466 -1.586164 23 1 0 -2.898706 -1.167043 -0.016184 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0413799 1.1655838 1.0625928 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 675.3646866526 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= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\prodcut endo\endo b3lyp minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000010 0.002297 -0.000001 Ang= 0.26 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) = -500.585624467 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000102074 0.000307578 -0.000340586 2 6 -0.000521378 -0.000578501 -0.000356001 3 6 -0.000522502 0.000578104 -0.000355358 4 6 -0.000096294 -0.000306671 -0.000341591 5 1 0.000030727 -0.000111481 0.000412366 6 1 0.000027971 0.000111096 0.000412833 7 6 0.001183876 0.000951853 0.000440867 8 1 -0.000962157 -0.000798467 -0.000286836 9 6 0.001183758 -0.000952273 0.000439859 10 1 -0.000961943 0.000798683 -0.000286914 11 1 0.000183539 -0.000101851 0.000070651 12 1 0.000183345 0.000101960 0.000070121 13 8 -0.000271824 0.001024615 0.000218352 14 6 0.000348282 -0.000000029 -0.000801418 15 1 0.000245115 0.000000037 0.000474893 16 1 0.000637318 -0.000000032 0.000267724 17 8 -0.000272210 -0.001024455 0.000218922 18 6 -0.000506942 0.000607097 -0.000182430 19 1 0.000055002 0.000121933 0.000067350 20 1 0.000295230 -0.000088803 -0.000012839 21 6 -0.000507847 -0.000607120 -0.000184154 22 1 0.000295947 0.000089047 -0.000013062 23 1 0.000055061 -0.000122323 0.000067251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183876 RMS 0.000482932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803788 RMS 0.000219521 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= -4.73D-03 DEPred=-4.87D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9671D-01 Trust test= 9.73D-01 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00300 0.00656 0.01075 0.01354 Eigenvalues --- 0.01935 0.02160 0.02588 0.02606 0.03346 Eigenvalues --- 0.03461 0.04017 0.04057 0.04093 0.04364 Eigenvalues --- 0.04525 0.04827 0.05583 0.06112 0.06520 Eigenvalues --- 0.06962 0.07019 0.07848 0.07937 0.08124 Eigenvalues --- 0.08641 0.08910 0.09694 0.10023 0.10046 Eigenvalues --- 0.10552 0.10690 0.10956 0.11421 0.12098 Eigenvalues --- 0.16672 0.16849 0.19299 0.19977 0.21986 Eigenvalues --- 0.22294 0.23705 0.24254 0.25179 0.25362 Eigenvalues --- 0.26702 0.27965 0.28228 0.29770 0.31382 Eigenvalues --- 0.31428 0.31473 0.31680 0.31720 0.31790 Eigenvalues --- 0.32387 0.32666 0.32766 0.34229 0.37725 Eigenvalues --- 0.37891 0.38127 0.52274 RFO step: Lambda=-1.19843656D-04 EMin= 1.46441152D-03 Quartic linear search produced a step of 0.06623. Iteration 1 RMS(Cart)= 0.00992001 RMS(Int)= 0.00008050 Iteration 2 RMS(Cart)= 0.00009195 RMS(Int)= 0.00003310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85628 0.00008 -0.00036 -0.00038 -0.00076 2.85552 R2 2.52947 0.00025 -0.00035 0.00065 0.00027 2.52974 R3 2.05275 0.00028 0.00101 -0.00026 0.00075 2.05350 R4 2.92718 0.00017 -0.00054 0.00100 0.00047 2.92765 R5 2.06670 0.00011 -0.00169 0.00227 0.00059 2.06729 R6 2.94244 0.00007 0.00032 -0.00003 0.00029 2.94274 R7 2.85628 0.00008 -0.00036 -0.00038 -0.00076 2.85552 R8 2.92718 0.00017 -0.00054 0.00100 0.00047 2.92765 R9 2.06670 0.00011 -0.00169 0.00227 0.00059 2.06729 R10 2.94244 0.00007 0.00033 -0.00003 0.00029 2.94274 R11 2.05275 0.00028 0.00101 -0.00026 0.00076 2.05350 R12 2.07236 0.00003 -0.00118 0.00188 0.00070 2.07306 R13 2.93613 0.00032 -0.00062 0.00057 -0.00005 2.93608 R14 2.69550 0.00046 -0.00221 -0.00042 -0.00264 2.69286 R15 2.07236 0.00003 -0.00118 0.00188 0.00071 2.07306 R16 2.69550 0.00046 -0.00221 -0.00042 -0.00264 2.69286 R17 2.66854 0.00080 -0.00348 0.00669 0.00322 2.67176 R18 2.07166 0.00013 -0.00024 0.00088 0.00064 2.07230 R19 2.07694 0.00019 0.00001 0.00121 0.00121 2.07815 R20 2.66853 0.00080 -0.00348 0.00669 0.00322 2.67176 R21 2.06769 0.00003 -0.00129 0.00120 -0.00009 2.06760 R22 2.07407 -0.00004 -0.00065 0.00045 -0.00020 2.07387 R23 2.93797 0.00029 0.00102 0.00132 0.00235 2.94033 R24 2.07407 -0.00004 -0.00065 0.00045 -0.00020 2.07387 R25 2.06769 0.00003 -0.00129 0.00120 -0.00009 2.06760 A1 1.99760 -0.00005 -0.00023 -0.00003 -0.00026 1.99733 A2 2.11749 0.00036 0.00268 0.00054 0.00322 2.12071 A3 2.16809 -0.00031 -0.00245 -0.00050 -0.00295 2.16514 A4 1.89991 0.00004 -0.00010 -0.00027 -0.00035 1.89956 A5 1.96560 0.00006 0.00046 -0.00120 -0.00075 1.96485 A6 1.88684 0.00006 0.00096 0.00175 0.00272 1.88956 A7 1.91745 -0.00012 -0.00065 -0.00072 -0.00137 1.91608 A8 1.85231 0.00007 0.00013 -0.00113 -0.00101 1.85130 A9 1.93779 -0.00010 -0.00079 0.00157 0.00078 1.93857 A10 1.89992 0.00004 -0.00010 -0.00028 -0.00037 1.89956 A11 1.96561 0.00006 0.00046 -0.00121 -0.00076 1.96485 A12 1.88682 0.00006 0.00097 0.00178 0.00275 1.88956 A13 1.91745 -0.00012 -0.00065 -0.00072 -0.00137 1.91608 A14 1.85233 0.00007 0.00013 -0.00114 -0.00103 1.85130 A15 1.93778 -0.00010 -0.00079 0.00157 0.00079 1.93857 A16 1.99759 -0.00005 -0.00023 -0.00003 -0.00026 1.99733 A17 2.16809 -0.00031 -0.00245 -0.00051 -0.00295 2.16514 A18 2.11750 0.00036 0.00268 0.00054 0.00321 2.12071 A19 1.91281 -0.00024 -0.00283 -0.00175 -0.00474 1.90807 A20 1.91184 -0.00006 -0.00016 -0.00019 -0.00036 1.91148 A21 1.98289 0.00026 0.00223 0.00053 0.00278 1.98567 A22 1.96490 -0.00027 -0.00194 -0.00828 -0.01032 1.95458 A23 1.86236 0.00023 0.00324 0.00698 0.01030 1.87266 A24 1.82868 0.00010 -0.00021 0.00277 0.00252 1.83120 A25 1.91184 -0.00006 -0.00016 -0.00019 -0.00036 1.91148 A26 1.91280 -0.00024 -0.00283 -0.00174 -0.00473 1.90807 A27 1.98289 0.00026 0.00223 0.00053 0.00277 1.98567 A28 1.96490 -0.00027 -0.00194 -0.00828 -0.01032 1.95458 A29 1.82868 0.00010 -0.00021 0.00277 0.00252 1.83120 A30 1.86235 0.00023 0.00324 0.00698 0.01031 1.87266 A31 1.89562 0.00002 -0.00030 0.00140 0.00102 1.89664 A32 1.89709 0.00026 0.00162 0.00049 0.00206 1.89915 A33 1.93020 0.00011 0.00098 -0.00190 -0.00094 1.92926 A34 1.88065 -0.00014 0.00171 0.00254 0.00413 1.88478 A35 1.92748 -0.00059 -0.00646 0.00040 -0.00606 1.92142 A36 1.89708 0.00026 0.00162 0.00050 0.00206 1.89915 A37 1.93020 0.00011 0.00098 -0.00191 -0.00094 1.92926 A38 1.89561 0.00002 -0.00030 0.00141 0.00102 1.89664 A39 1.90602 -0.00003 -0.00004 0.00043 0.00039 1.90641 A40 1.91417 -0.00011 -0.00079 -0.00162 -0.00241 1.91176 A41 1.90966 -0.00005 -0.00056 -0.00020 -0.00077 1.90890 A42 1.86235 0.00007 0.00060 0.00165 0.00225 1.86460 A43 1.93495 0.00011 0.00069 0.00125 0.00194 1.93689 A44 1.93604 0.00000 0.00011 -0.00148 -0.00138 1.93466 A45 1.90967 -0.00005 -0.00056 -0.00020 -0.00077 1.90890 A46 1.91419 -0.00011 -0.00078 -0.00164 -0.00243 1.91176 A47 1.90601 -0.00003 -0.00004 0.00044 0.00041 1.90641 A48 1.93604 0.00000 0.00011 -0.00148 -0.00138 1.93466 A49 1.93494 0.00011 0.00069 0.00126 0.00195 1.93689 A50 1.86235 0.00007 0.00060 0.00165 0.00225 1.86460 D1 -0.99609 -0.00009 -0.00044 -0.00048 -0.00092 -0.99702 D2 -3.12697 0.00000 0.00014 0.00142 0.00157 -3.12540 D3 1.00876 0.00004 0.00016 -0.00102 -0.00086 1.00790 D4 2.14535 -0.00007 -0.00045 -0.00100 -0.00145 2.14389 D5 0.01447 0.00001 0.00013 0.00090 0.00104 0.01551 D6 -2.13299 0.00006 0.00015 -0.00154 -0.00139 -2.13438 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 3.14138 0.00001 0.00000 -0.00049 -0.00049 3.14089 D9 -3.14144 -0.00001 0.00001 0.00054 0.00055 -3.14089 D10 -0.00006 0.00000 0.00001 0.00005 0.00005 0.00000 D11 3.10926 -0.00046 -0.00417 -0.01134 -0.01546 3.09380 D12 0.94547 0.00008 0.00047 0.00033 0.00079 0.94626 D13 -1.09263 -0.00017 -0.00052 -0.00335 -0.00386 -1.09649 D14 -1.01413 -0.00044 -0.00408 -0.01349 -0.01753 -1.03166 D15 3.10526 0.00010 0.00056 -0.00181 -0.00128 3.10398 D16 1.06716 -0.00015 -0.00043 -0.00549 -0.00592 1.06124 D17 1.08212 -0.00059 -0.00531 -0.01266 -0.01793 1.06419 D18 -1.08167 -0.00005 -0.00067 -0.00099 -0.00168 -1.08335 D19 -3.11977 -0.00029 -0.00166 -0.00467 -0.00632 -3.12610 D20 1.16515 0.00004 0.00047 0.00263 0.00309 1.16824 D21 -3.08293 0.00005 0.00073 0.00394 0.00466 -3.07827 D22 -0.95564 -0.00005 -0.00001 0.00095 0.00094 -0.95470 D23 -3.08210 0.00015 0.00088 0.00260 0.00349 -3.07861 D24 -1.04699 0.00016 0.00114 0.00391 0.00506 -1.04193 D25 1.08030 0.00006 0.00041 0.00092 0.00134 1.08164 D26 -0.99913 -0.00001 -0.00026 0.00192 0.00166 -0.99747 D27 1.03599 0.00000 0.00000 0.00323 0.00323 1.03921 D28 -3.11991 -0.00010 -0.00074 0.00023 -0.00050 -3.12041 D29 0.99609 0.00009 0.00045 0.00049 0.00093 0.99702 D30 -2.14530 0.00007 0.00045 0.00097 0.00141 -2.14389 D31 3.12698 0.00000 -0.00014 -0.00143 -0.00158 3.12540 D32 -0.01441 -0.00001 -0.00014 -0.00095 -0.00109 -0.01550 D33 -1.00877 -0.00004 -0.00016 0.00103 0.00087 -1.00790 D34 2.13302 -0.00006 -0.00016 0.00151 0.00136 2.13438 D35 -0.94541 -0.00008 -0.00047 -0.00039 -0.00084 -0.94626 D36 -3.10920 0.00046 0.00417 0.01129 0.01541 -3.09380 D37 1.09270 0.00017 0.00052 0.00329 0.00380 1.09649 D38 -3.10522 -0.00010 -0.00055 0.00177 0.00124 -3.10398 D39 1.01417 0.00044 0.00408 0.01345 0.01749 1.03166 D40 -1.06711 0.00015 0.00043 0.00545 0.00588 -1.06124 D41 1.08171 0.00005 0.00067 0.00095 0.00164 1.08335 D42 -1.08208 0.00059 0.00531 0.01263 0.01789 -1.06419 D43 3.11982 0.00029 0.00166 0.00462 0.00628 3.12610 D44 0.95574 0.00005 0.00001 -0.00105 -0.00104 0.95471 D45 3.08304 -0.00005 -0.00073 -0.00405 -0.00477 3.07827 D46 -1.16503 -0.00004 -0.00047 -0.00274 -0.00321 -1.16823 D47 -1.08021 -0.00006 -0.00041 -0.00100 -0.00143 -1.08163 D48 1.04709 -0.00016 -0.00115 -0.00401 -0.00516 1.04193 D49 3.08221 -0.00015 -0.00088 -0.00270 -0.00360 3.07861 D50 3.12000 0.00010 0.00074 -0.00032 0.00041 3.12041 D51 -1.03588 0.00000 0.00000 -0.00333 -0.00333 -1.03921 D52 0.99923 0.00001 0.00026 -0.00201 -0.00176 0.99747 D53 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D54 2.13292 -0.00053 -0.00525 -0.00797 -0.01317 2.11975 D55 -2.13316 -0.00033 -0.00244 -0.00211 -0.00455 -2.13771 D56 -2.13300 0.00053 0.00525 0.00805 0.01325 -2.11975 D57 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D58 2.01706 0.00020 0.00281 0.00591 0.00867 2.02573 D59 2.13307 0.00033 0.00244 0.00219 0.00463 2.13770 D60 -2.01716 -0.00020 -0.00280 -0.00582 -0.00858 -2.02573 D61 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D62 1.84176 0.00024 0.00189 0.01543 0.01732 1.85908 D63 -2.33156 0.00026 0.00180 0.01838 0.02026 -2.31130 D64 -0.24434 0.00011 0.00101 0.01357 0.01457 -0.22977 D65 -1.84168 -0.00024 -0.00189 -0.01551 -0.01740 -1.85908 D66 0.24443 -0.00011 -0.00102 -0.01365 -0.01465 0.22977 D67 2.33164 -0.00026 -0.00181 -0.01846 -0.02034 2.31130 D68 2.46097 0.00012 0.00236 -0.02089 -0.01849 2.44248 D69 -1.70350 -0.00037 -0.00397 -0.02126 -0.02525 -1.72875 D70 0.40807 -0.00025 -0.00121 -0.02314 -0.02435 0.38372 D71 -0.40811 0.00025 0.00121 0.02317 0.02438 -0.38372 D72 -2.46101 -0.00012 -0.00236 0.02092 0.01853 -2.44248 D73 1.70346 0.00037 0.00397 0.02130 0.02528 1.72874 D74 -0.00007 0.00000 0.00000 0.00006 0.00007 0.00000 D75 -2.11418 0.00016 0.00129 0.00320 0.00448 -2.10970 D76 2.10315 0.00000 0.00003 0.00128 0.00130 2.10445 D77 -2.10330 0.00000 -0.00003 -0.00113 -0.00115 -2.10446 D78 2.06577 0.00016 0.00125 0.00200 0.00326 2.06903 D79 -0.00009 0.00000 0.00000 0.00008 0.00008 0.00000 D80 2.11402 -0.00016 -0.00128 -0.00305 -0.00433 2.10969 D81 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D82 -2.06595 -0.00016 -0.00125 -0.00183 -0.00309 -2.06904 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.071271 0.001800 NO RMS Displacement 0.009921 0.001200 NO Predicted change in Energy=-8.357019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346741 -0.481212 0.016870 2 6 0 0.240263 0.143944 -1.354698 3 6 0 0.240270 -2.445063 -1.354683 4 6 0 0.346745 -1.819892 0.016878 5 1 0 0.417053 0.127290 0.914438 6 1 0 0.417062 -2.428382 0.914453 7 6 0 1.407294 -0.373708 -2.232327 8 1 0 1.309951 0.037045 -3.244874 9 6 0 1.407296 -1.927415 -2.232318 10 1 0 1.309954 -2.338178 -3.244861 11 1 0 0.259321 -3.538328 -1.320573 12 1 0 0.259308 1.237209 -1.320600 13 8 0 2.696423 -0.006814 -1.748431 14 6 0 3.313023 -1.150553 -1.191125 15 1 0 4.374114 -1.150552 -1.467965 16 1 0 3.208258 -1.150548 -0.096417 17 8 0 2.696428 -2.294300 -1.748421 18 6 0 -1.066261 -0.372590 -2.026376 19 1 0 -1.930602 0.019076 -1.481736 20 1 0 -1.131894 0.017973 -3.049868 21 6 0 -1.066257 -1.928544 -2.026365 22 1 0 -1.131890 -2.319122 -3.049852 23 1 0 -1.930596 -2.320206 -1.481719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511078 0.000000 3 C 2.397750 2.589007 0.000000 4 C 1.338680 2.397751 1.511078 0.000000 5 H 1.086667 2.276074 3.434700 2.145244 0.000000 6 H 2.145244 3.434701 2.276074 1.086667 2.555672 7 C 2.489019 1.549244 2.534308 2.876654 3.336720 8 H 3.440253 2.174494 3.298167 3.874920 4.255031 9 C 2.876653 2.534307 1.549243 2.489019 3.886447 10 H 3.874919 3.298164 2.174494 3.440253 4.916866 11 H 3.338017 3.682480 1.093963 2.179322 4.296150 12 H 2.179322 1.093963 3.682480 3.338017 2.500440 13 O 2.976969 2.492083 3.483215 3.453195 3.507760 14 C 3.272017 3.338313 3.338311 3.272016 3.801699 15 H 4.344248 4.333276 4.333274 4.344247 4.792396 16 H 2.940939 3.473899 3.473897 2.940938 3.231953 17 O 3.453197 3.483217 2.492082 2.976971 4.260336 18 C 2.486610 1.557229 2.540342 2.875092 3.331439 19 H 2.771714 2.178161 3.286458 3.288458 3.356314 20 H 3.440993 2.184556 3.289838 3.868986 4.257571 21 C 2.875090 2.540342 1.557229 2.486609 3.882652 22 H 3.868985 3.289839 2.184555 3.440992 4.909149 23 H 3.288454 3.286456 2.178161 2.771712 4.152500 6 7 8 9 10 6 H 0.000000 7 C 3.886447 0.000000 8 H 4.916867 1.097017 0.000000 9 C 3.336720 1.553708 2.212205 0.000000 10 H 4.255031 2.212204 2.375223 1.097016 0.000000 11 H 2.500441 3.487687 4.194050 2.178111 2.499415 12 H 4.296151 2.178111 2.499415 3.487686 4.194048 13 O 4.260332 1.424998 2.040483 2.363198 3.097880 14 C 3.801696 2.306381 3.104927 2.306381 3.104927 15 H 4.792393 3.160658 3.735892 3.160658 3.735893 16 H 3.231949 2.899839 3.863513 2.899838 3.863512 17 O 3.507760 2.363198 3.097880 1.424999 2.040483 18 C 3.882654 2.482114 2.701652 2.928887 3.315817 19 H 4.152505 3.443721 3.689195 3.936212 4.377951 20 H 4.909151 2.696157 2.449694 3.301577 3.398837 21 C 3.331439 2.928889 3.315821 2.482113 2.701650 22 H 4.257570 3.301581 3.398844 2.696157 2.449692 23 H 3.356314 3.936213 4.377955 3.443720 3.689194 11 12 13 14 15 11 H 0.000000 12 H 4.775538 0.000000 13 O 4.312091 2.769505 0.000000 14 C 3.878572 3.878575 1.413833 0.000000 15 H 4.759698 4.759701 2.049743 1.096611 0.000000 16 H 3.987014 3.987018 2.073464 1.099710 1.800102 17 O 2.769504 4.312092 2.287486 1.413833 2.049743 18 C 3.503887 2.201524 3.790625 4.525593 5.524014 19 H 4.180533 2.511080 4.634777 5.380342 6.412306 20 H 4.192042 2.532262 4.043558 4.957586 5.846708 21 C 2.201523 3.503887 4.234154 4.525593 5.524014 22 H 2.532259 4.192045 4.657944 4.957587 5.846709 23 H 2.511081 4.180531 5.179983 5.380341 6.412305 16 17 18 19 20 16 H 0.000000 17 O 2.073465 0.000000 18 C 4.754100 4.234154 0.000000 19 H 5.449313 5.179984 1.094129 0.000000 20 H 5.378218 4.657942 1.097444 1.759822 0.000000 21 C 4.754099 3.790624 1.555954 2.199303 2.200181 22 H 5.378218 4.043557 2.200181 2.926448 2.337095 23 H 5.449310 4.634776 2.199303 2.339281 2.926447 21 22 23 21 C 0.000000 22 H 1.097444 0.000000 23 H 1.094129 1.759822 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 -0.630654 0.669340 1.479954 2 6 0 -0.730818 1.294504 0.107913 3 6 0 -0.730817 -1.294504 0.107914 4 6 0 -0.630654 -0.669340 1.479954 5 1 0 -0.564472 1.277836 2.377839 6 1 0 -0.564469 -1.277835 2.377840 7 6 0 0.440238 0.776855 -0.764338 8 1 0 0.347557 1.187613 -1.777320 9 6 0 0.440237 -0.776853 -0.764338 10 1 0 0.347555 -1.187610 -1.777321 11 1 0 -0.711925 -2.387769 0.142105 12 1 0 -0.711928 2.387769 0.142105 13 8 0 1.727127 1.143743 -0.274513 14 6 0 2.341153 0.000000 0.285619 15 1 0 3.403508 0.000000 0.013664 16 1 0 2.231352 -0.000001 1.379833 17 8 0 1.727128 -1.143743 -0.274515 18 6 0 -2.034238 0.777976 -0.569772 19 1 0 -2.901076 1.169641 -0.029114 20 1 0 -2.095160 1.168545 -1.593554 21 6 0 -2.034238 -0.777978 -0.569771 22 1 0 -2.095160 -1.168550 -1.593551 23 1 0 -2.901075 -1.169640 -0.029110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0402284 1.1629107 1.0599356 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 674.9759867347 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\prodcut endo\endo b3lyp minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000467 0.000003 Ang= -0.05 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) = -500.585707246 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069145 0.000043953 0.000018120 2 6 0.000001254 0.000048062 0.000001610 3 6 0.000001068 -0.000048143 0.000001442 4 6 -0.000068916 -0.000043588 0.000018124 5 1 0.000003375 0.000000626 0.000003062 6 1 0.000003271 -0.000000725 0.000003106 7 6 -0.000145449 0.000026798 -0.000044832 8 1 0.000094076 0.000020109 -0.000003324 9 6 -0.000145133 -0.000026993 -0.000044887 10 1 0.000094098 -0.000020197 -0.000003389 11 1 0.000000977 0.000027223 -0.000000527 12 1 0.000000923 -0.000027271 -0.000000526 13 8 0.000112844 -0.000198669 0.000129781 14 6 -0.000015072 -0.000000070 -0.000149473 15 1 0.000015108 0.000000033 -0.000047201 16 1 0.000048294 -0.000000030 -0.000047641 17 8 0.000112726 0.000198885 0.000129752 18 6 -0.000028852 0.000034392 0.000015989 19 1 0.000008156 0.000006477 -0.000000364 20 1 -0.000001322 -0.000001414 0.000002772 21 6 -0.000029100 -0.000034370 0.000016014 22 1 -0.000001384 0.000001516 0.000002763 23 1 0.000008201 -0.000006603 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198885 RMS 0.000061265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159986 RMS 0.000041540 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= -8.28D-05 DEPred=-8.36D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 9.18D-02 DXNew= 8.4853D-01 2.7539D-01 Trust test= 9.91D-01 RLast= 9.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00604 0.01072 0.01354 Eigenvalues --- 0.01944 0.02160 0.02587 0.02746 0.03346 Eigenvalues --- 0.03460 0.04057 0.04069 0.04131 0.04363 Eigenvalues --- 0.04525 0.04827 0.05607 0.06110 0.06539 Eigenvalues --- 0.06962 0.07011 0.07848 0.07894 0.08186 Eigenvalues --- 0.08662 0.08909 0.09704 0.10017 0.10044 Eigenvalues --- 0.10504 0.10687 0.10958 0.11420 0.12097 Eigenvalues --- 0.16724 0.16846 0.19297 0.19975 0.21985 Eigenvalues --- 0.22300 0.23703 0.24258 0.25182 0.25360 Eigenvalues --- 0.26678 0.28186 0.28223 0.29746 0.31382 Eigenvalues --- 0.31428 0.31473 0.31673 0.31719 0.31790 Eigenvalues --- 0.32387 0.32684 0.32762 0.34285 0.37710 Eigenvalues --- 0.37891 0.37929 0.52263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.56709166D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03512 -0.03512 Iteration 1 RMS(Cart)= 0.00213550 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85552 0.00001 -0.00003 0.00007 0.00005 2.85557 R2 2.52974 0.00004 0.00001 0.00009 0.00010 2.52983 R3 2.05350 0.00000 0.00003 -0.00001 0.00002 2.05352 R4 2.92765 0.00009 0.00002 0.00003 0.00005 2.92769 R5 2.06729 -0.00003 0.00002 -0.00012 -0.00010 2.06719 R6 2.94274 0.00001 0.00001 0.00004 0.00005 2.94279 R7 2.85552 0.00001 -0.00003 0.00007 0.00005 2.85557 R8 2.92765 0.00009 0.00002 0.00003 0.00005 2.92769 R9 2.06729 -0.00003 0.00002 -0.00012 -0.00010 2.06719 R10 2.94274 0.00001 0.00001 0.00004 0.00005 2.94279 R11 2.05350 0.00000 0.00003 -0.00001 0.00002 2.05352 R12 2.07306 0.00000 0.00002 0.00000 0.00002 2.07308 R13 2.93608 0.00002 0.00000 -0.00019 -0.00019 2.93589 R14 2.69286 0.00012 -0.00009 0.00036 0.00026 2.69312 R15 2.07306 0.00000 0.00002 0.00000 0.00002 2.07308 R16 2.69286 0.00012 -0.00009 0.00036 0.00026 2.69312 R17 2.67176 -0.00016 0.00011 -0.00087 -0.00075 2.67100 R18 2.07230 0.00003 0.00002 0.00024 0.00026 2.07256 R19 2.07815 -0.00005 0.00004 0.00008 0.00013 2.07828 R20 2.67176 -0.00016 0.00011 -0.00087 -0.00075 2.67100 R21 2.06760 0.00000 0.00000 -0.00003 -0.00004 2.06757 R22 2.07387 0.00000 -0.00001 -0.00001 -0.00001 2.07386 R23 2.94033 0.00005 0.00008 0.00016 0.00024 2.94057 R24 2.07387 0.00000 -0.00001 -0.00001 -0.00001 2.07386 R25 2.06760 0.00000 0.00000 -0.00003 -0.00004 2.06757 A1 1.99733 0.00000 -0.00001 0.00001 0.00000 1.99734 A2 2.12071 0.00000 0.00011 -0.00002 0.00009 2.12080 A3 2.16514 0.00000 -0.00010 0.00001 -0.00010 2.16505 A4 1.89956 0.00005 -0.00001 -0.00011 -0.00012 1.89944 A5 1.96485 -0.00001 -0.00003 0.00003 0.00001 1.96486 A6 1.88956 -0.00004 0.00010 -0.00016 -0.00007 1.88950 A7 1.91608 -0.00001 -0.00005 0.00003 -0.00001 1.91606 A8 1.85130 -0.00001 -0.00004 0.00020 0.00017 1.85147 A9 1.93857 0.00001 0.00003 0.00001 0.00004 1.93861 A10 1.89956 0.00005 -0.00001 -0.00011 -0.00012 1.89943 A11 1.96485 -0.00001 -0.00003 0.00003 0.00001 1.96486 A12 1.88956 -0.00004 0.00010 -0.00016 -0.00007 1.88950 A13 1.91608 -0.00001 -0.00005 0.00003 -0.00001 1.91606 A14 1.85130 -0.00001 -0.00004 0.00020 0.00017 1.85147 A15 1.93857 0.00001 0.00003 0.00001 0.00004 1.93861 A16 1.99733 0.00000 -0.00001 0.00001 0.00000 1.99734 A17 2.16514 0.00000 -0.00010 0.00001 -0.00010 2.16505 A18 2.12071 0.00000 0.00011 -0.00002 0.00009 2.12080 A19 1.90807 -0.00001 -0.00017 0.00070 0.00054 1.90861 A20 1.91148 -0.00001 -0.00001 0.00007 0.00006 1.91154 A21 1.98567 0.00012 0.00010 -0.00038 -0.00028 1.98538 A22 1.95458 0.00003 -0.00036 0.00038 0.00001 1.95459 A23 1.87266 -0.00006 0.00036 -0.00073 -0.00037 1.87229 A24 1.83120 -0.00008 0.00009 -0.00007 0.00001 1.83121 A25 1.91148 -0.00001 -0.00001 0.00007 0.00006 1.91154 A26 1.90807 -0.00001 -0.00017 0.00070 0.00054 1.90861 A27 1.98567 0.00012 0.00010 -0.00038 -0.00028 1.98538 A28 1.95458 0.00003 -0.00036 0.00038 0.00001 1.95459 A29 1.83120 -0.00008 0.00009 -0.00007 0.00001 1.83121 A30 1.87266 -0.00006 0.00036 -0.00073 -0.00037 1.87229 A31 1.89664 0.00012 0.00004 0.00119 0.00121 1.89785 A32 1.89915 0.00002 0.00007 0.00004 0.00011 1.89926 A33 1.92926 0.00001 -0.00003 -0.00012 -0.00015 1.92911 A34 1.88478 -0.00005 0.00015 0.00065 0.00078 1.88557 A35 1.92142 0.00000 -0.00021 -0.00046 -0.00067 1.92075 A36 1.89915 0.00002 0.00007 0.00004 0.00011 1.89926 A37 1.92926 0.00001 -0.00003 -0.00012 -0.00015 1.92911 A38 1.89664 0.00012 0.00004 0.00119 0.00121 1.89785 A39 1.90641 -0.00001 0.00001 -0.00009 -0.00007 1.90634 A40 1.91176 0.00000 -0.00008 0.00009 0.00000 1.91176 A41 1.90890 0.00000 -0.00003 0.00001 -0.00002 1.90888 A42 1.86460 0.00000 0.00008 -0.00002 0.00006 1.86467 A43 1.93689 0.00001 0.00007 0.00006 0.00013 1.93702 A44 1.93466 0.00000 -0.00005 -0.00005 -0.00010 1.93457 A45 1.90890 0.00000 -0.00003 0.00001 -0.00002 1.90888 A46 1.91176 0.00000 -0.00009 0.00009 0.00000 1.91176 A47 1.90641 -0.00001 0.00001 -0.00009 -0.00008 1.90634 A48 1.93466 0.00000 -0.00005 -0.00005 -0.00010 1.93457 A49 1.93689 0.00001 0.00007 0.00006 0.00013 1.93702 A50 1.86460 0.00000 0.00008 -0.00002 0.00006 1.86467 D1 -0.99702 0.00003 -0.00003 0.00001 -0.00002 -0.99704 D2 -3.12540 0.00001 0.00006 0.00002 0.00008 -3.12532 D3 1.00790 0.00003 -0.00003 0.00011 0.00008 1.00797 D4 2.14389 0.00001 -0.00005 -0.00013 -0.00018 2.14372 D5 0.01551 -0.00001 0.00004 -0.00011 -0.00008 0.01543 D6 -2.13438 0.00001 -0.00005 -0.00003 -0.00008 -2.13446 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14089 -0.00002 -0.00002 -0.00014 -0.00016 3.14073 D9 -3.14089 0.00002 0.00002 0.00014 0.00016 -3.14073 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09380 0.00000 -0.00054 0.00098 0.00044 3.09424 D12 0.94626 -0.00003 0.00003 0.00001 0.00004 0.94630 D13 -1.09649 0.00000 -0.00014 0.00030 0.00016 -1.09632 D14 -1.03166 0.00002 -0.00062 0.00098 0.00036 -1.03130 D15 3.10398 -0.00001 -0.00004 0.00001 -0.00004 3.10394 D16 1.06124 0.00002 -0.00021 0.00029 0.00008 1.06132 D17 1.06419 0.00002 -0.00063 0.00112 0.00049 1.06469 D18 -1.08335 -0.00001 -0.00006 0.00015 0.00009 -1.08326 D19 -3.12610 0.00002 -0.00022 0.00044 0.00022 -3.12588 D20 1.16824 -0.00002 0.00011 -0.00007 0.00004 1.16828 D21 -3.07827 -0.00002 0.00016 -0.00009 0.00008 -3.07819 D22 -0.95470 -0.00003 0.00003 -0.00009 -0.00006 -0.95476 D23 -3.07861 0.00002 0.00012 -0.00017 -0.00005 -3.07866 D24 -1.04193 0.00002 0.00018 -0.00019 -0.00001 -1.04194 D25 1.08164 0.00001 0.00005 -0.00020 -0.00015 1.08149 D26 -0.99747 0.00001 0.00006 0.00000 0.00006 -0.99741 D27 1.03921 0.00000 0.00011 -0.00002 0.00009 1.03930 D28 -3.12041 0.00000 -0.00002 -0.00003 -0.00004 -3.12045 D29 0.99702 -0.00003 0.00003 -0.00001 0.00002 0.99704 D30 -2.14389 -0.00001 0.00005 0.00012 0.00017 -2.14372 D31 3.12540 -0.00001 -0.00006 -0.00002 -0.00008 3.12532 D32 -0.01550 0.00001 -0.00004 0.00011 0.00007 -0.01543 D33 -1.00790 -0.00003 0.00003 -0.00011 -0.00008 -1.00797 D34 2.13438 -0.00001 0.00005 0.00003 0.00008 2.13446 D35 -0.94626 0.00003 -0.00003 -0.00001 -0.00004 -0.94630 D36 -3.09380 0.00000 0.00054 -0.00098 -0.00044 -3.09424 D37 1.09649 0.00000 0.00013 -0.00030 -0.00017 1.09632 D38 -3.10398 0.00001 0.00004 -0.00001 0.00004 -3.10394 D39 1.03166 -0.00002 0.00061 -0.00098 -0.00036 1.03130 D40 -1.06124 -0.00002 0.00021 -0.00029 -0.00009 -1.06132 D41 1.08335 0.00001 0.00006 -0.00015 -0.00010 1.08326 D42 -1.06419 -0.00002 0.00063 -0.00112 -0.00050 -1.06469 D43 3.12610 -0.00002 0.00022 -0.00044 -0.00022 3.12588 D44 0.95471 0.00002 -0.00004 0.00009 0.00005 0.95476 D45 3.07827 0.00002 -0.00017 0.00009 -0.00008 3.07819 D46 -1.16823 0.00002 -0.00011 0.00006 -0.00005 -1.16828 D47 -1.08163 -0.00001 -0.00005 0.00020 0.00014 -1.08149 D48 1.04193 -0.00002 -0.00018 0.00019 0.00001 1.04194 D49 3.07861 -0.00002 -0.00013 0.00017 0.00004 3.07865 D50 3.12041 0.00000 0.00001 0.00003 0.00004 3.12045 D51 -1.03921 0.00000 -0.00012 0.00002 -0.00009 -1.03930 D52 0.99747 -0.00001 -0.00006 0.00000 -0.00006 0.99741 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.11975 0.00001 -0.00046 0.00119 0.00073 2.12047 D55 -2.13771 -0.00009 -0.00016 0.00046 0.00030 -2.13740 D56 -2.11975 -0.00001 0.00047 -0.00119 -0.00072 -2.12047 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02573 -0.00009 0.00030 -0.00072 -0.00042 2.02531 D59 2.13770 0.00009 0.00016 -0.00046 -0.00030 2.13741 D60 -2.02573 0.00009 -0.00030 0.00072 0.00043 -2.02531 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.85908 0.00004 0.00061 0.00365 0.00426 1.86334 D63 -2.31130 0.00006 0.00071 0.00378 0.00450 -2.30680 D64 -0.22977 0.00003 0.00051 0.00383 0.00434 -0.22543 D65 -1.85908 -0.00004 -0.00061 -0.00365 -0.00426 -1.86334 D66 0.22977 -0.00003 -0.00051 -0.00383 -0.00434 0.22543 D67 2.31130 -0.00006 -0.00071 -0.00378 -0.00450 2.30680 D68 2.44248 -0.00006 -0.00065 -0.00599 -0.00664 2.43584 D69 -1.72875 -0.00004 -0.00089 -0.00660 -0.00749 -1.73624 D70 0.38372 -0.00006 -0.00086 -0.00642 -0.00727 0.37645 D71 -0.38372 0.00006 0.00086 0.00642 0.00727 -0.37645 D72 -2.44248 0.00006 0.00065 0.00599 0.00664 -2.43584 D73 1.72874 0.00004 0.00089 0.00660 0.00749 1.73624 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10970 0.00000 0.00016 -0.00008 0.00008 -2.10962 D76 2.10445 0.00000 0.00005 -0.00007 -0.00002 2.10443 D77 -2.10446 0.00000 -0.00004 0.00007 0.00003 -2.10443 D78 2.06903 0.00000 0.00011 -0.00001 0.00010 2.06913 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10969 0.00000 -0.00015 0.00008 -0.00007 2.10962 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.06904 0.00000 -0.00011 0.00001 -0.00010 -2.06913 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.017235 0.001800 NO RMS Displacement 0.002135 0.001200 NO Predicted change in Energy=-1.950032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344867 -0.481186 0.017288 2 6 0 0.239392 0.143984 -1.354378 3 6 0 0.239397 -2.445104 -1.354363 4 6 0 0.344870 -1.819917 0.017296 5 1 0 0.414672 0.127236 0.914963 6 1 0 0.414677 -2.428329 0.914977 7 6 0 1.407163 -0.373759 -2.231013 8 1 0 1.311412 0.037010 -3.243719 9 6 0 1.407166 -1.927366 -2.231004 10 1 0 1.311418 -2.338148 -3.243705 11 1 0 0.258503 -3.538317 -1.320251 12 1 0 0.258492 1.237197 -1.320279 13 8 0 2.695857 -0.006811 -1.745590 14 6 0 3.315344 -1.150552 -1.192518 15 1 0 4.375019 -1.150551 -1.475274 16 1 0 3.217378 -1.150546 -0.097114 17 8 0 2.695862 -2.294303 -1.745576 18 6 0 -1.066741 -0.372526 -2.026894 19 1 0 -1.931353 0.019265 -1.482813 20 1 0 -1.131656 0.017936 -3.050464 21 6 0 -1.066737 -1.928608 -2.026886 22 1 0 -1.131649 -2.319080 -3.050452 23 1 0 -1.931348 -2.320397 -1.482802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511102 0.000000 3 C 2.397816 2.589088 0.000000 4 C 1.338731 2.397816 1.511102 0.000000 5 H 1.086678 2.276161 3.434748 2.145246 0.000000 6 H 2.145247 3.434747 2.276161 1.086678 2.555564 7 C 2.488950 1.549269 2.534297 2.876584 3.336644 8 H 3.440480 2.174920 3.298450 3.875125 4.255222 9 C 2.876584 2.534297 1.549269 2.488950 3.886327 10 H 3.875126 3.298450 2.174920 3.440480 4.916989 11 H 3.338041 3.682508 1.093912 2.179309 4.296143 12 H 2.179309 1.093912 3.682508 3.338041 2.500542 13 O 2.976563 2.491988 3.483177 3.452863 3.507180 14 C 3.276495 3.341183 3.341183 3.276495 3.806326 15 H 4.349473 4.335187 4.335187 4.349473 4.798991 16 H 2.951686 3.482086 3.482086 2.951686 3.242250 17 O 3.452863 3.483177 2.491988 2.976563 4.259829 18 C 2.486589 1.557255 2.540448 2.875117 3.331496 19 H 2.771629 2.178114 3.286605 3.288481 3.356310 20 H 3.440980 2.184575 3.289849 3.868976 4.257662 21 C 2.875117 2.540448 1.557255 2.486589 3.882723 22 H 3.868976 3.289849 2.184575 3.440980 4.909183 23 H 3.288483 3.286606 2.178115 2.771631 4.152588 6 7 8 9 10 6 H 0.000000 7 C 3.886328 0.000000 8 H 4.916989 1.097029 0.000000 9 C 3.336645 1.553608 2.212134 0.000000 10 H 4.255222 2.212134 2.375158 1.097029 0.000000 11 H 2.500542 3.487597 4.194199 2.178086 2.499742 12 H 4.296143 2.178086 2.499742 3.487597 4.194199 13 O 4.259830 1.425138 2.040342 2.363236 3.097765 14 C 3.806327 2.307170 3.103783 2.307170 3.103783 15 H 4.798992 3.159544 3.731405 3.159544 3.731405 16 H 3.242251 2.904101 3.865762 2.904101 3.865762 17 O 3.507181 2.363236 3.097766 1.425138 2.040342 18 C 3.882722 2.482310 2.702590 2.929062 3.316615 19 H 4.152586 3.443829 3.690071 3.936353 4.378778 20 H 4.909183 2.696391 2.450774 3.301717 3.399570 21 C 3.331496 2.929062 3.316614 2.482310 2.702590 22 H 4.257662 3.301715 3.399568 2.696390 2.450772 23 H 3.356311 3.936353 4.378777 3.443829 3.690070 11 12 13 14 15 11 H 0.000000 12 H 4.775514 0.000000 13 O 4.311977 2.769330 0.000000 14 C 3.880981 3.880981 1.413434 0.000000 15 H 4.761424 4.761424 2.049585 1.096750 0.000000 16 H 3.994053 3.994052 2.073062 1.099777 1.799849 17 O 2.769331 4.311976 2.287492 1.413434 2.049585 18 C 3.503976 2.201535 3.790781 4.528153 5.524704 19 H 4.180704 2.511015 4.634738 5.383360 6.413957 20 H 4.192029 2.532321 4.043904 4.959146 5.845515 21 C 2.201535 3.503976 4.234329 4.528153 5.524704 22 H 2.532322 4.192028 4.658224 4.959145 5.845514 23 H 2.511015 4.180705 5.180035 5.383361 6.413958 16 17 18 19 20 16 H 0.000000 17 O 2.073062 0.000000 18 C 4.762672 4.234329 0.000000 19 H 5.458759 5.180034 1.094110 0.000000 20 H 5.385325 4.658226 1.097438 1.759842 0.000000 21 C 4.762672 3.790781 1.556082 2.199496 2.200217 22 H 5.385324 4.043903 2.200217 2.926581 2.337016 23 H 5.458760 4.634738 2.199496 2.339662 2.926580 21 22 23 21 C 0.000000 22 H 1.097438 0.000000 23 H 1.094110 1.759842 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 -0.631845 0.669366 1.479913 2 6 0 -0.731300 1.294544 0.107801 3 6 0 -0.731300 -1.294544 0.107802 4 6 0 -0.631845 -0.669365 1.479914 5 1 0 -0.565977 1.277782 2.377889 6 1 0 -0.565978 -1.277782 2.377890 7 6 0 0.440304 0.776804 -0.763705 8 1 0 0.348998 1.187578 -1.776819 9 6 0 0.440304 -0.776804 -0.763705 10 1 0 0.348998 -1.187580 -1.776818 11 1 0 -0.712347 -2.387757 0.141991 12 1 0 -0.712347 2.387757 0.141990 13 8 0 1.726857 1.143746 -0.272632 14 6 0 2.343909 0.000000 0.283146 15 1 0 3.404814 0.000000 0.005042 16 1 0 2.241139 0.000001 1.378110 17 8 0 1.726857 -1.143746 -0.272631 18 6 0 -2.034471 0.778041 -0.570441 19 1 0 -2.901461 1.169831 -0.030156 20 1 0 -2.094895 1.168508 -1.594283 21 6 0 -2.034471 -0.778041 -0.570441 22 1 0 -2.094893 -1.168508 -1.594284 23 1 0 -2.901461 -1.169832 -0.030158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406896 1.1623666 1.0593405 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 674.9184581383 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\prodcut endo\endo b3lyp minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000058 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) = -500.585709528 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 -0.000017815 -0.000012254 0.000009974 2 6 0.000014144 0.000003511 0.000005115 3 6 0.000014196 -0.000003498 0.000005217 4 6 -0.000017944 0.000012142 0.000009940 5 1 0.000000542 0.000002119 -0.000011944 6 1 0.000000597 -0.000002064 -0.000011988 7 6 0.000001666 0.000003402 -0.000006411 8 1 0.000007195 0.000014435 -0.000001275 9 6 0.000001625 -0.000003404 -0.000006447 10 1 0.000007192 -0.000014426 -0.000001270 11 1 -0.000004302 -0.000004606 -0.000000025 12 1 -0.000004292 0.000004643 -0.000000002 13 8 -0.000048919 0.000005304 -0.000009983 14 6 0.000085236 -0.000000016 0.000070007 15 1 0.000004528 0.000000007 -0.000036604 16 1 -0.000006126 0.000000001 -0.000015964 17 8 -0.000048910 -0.000005301 -0.000009954 18 6 0.000015818 -0.000017617 0.000003887 19 1 -0.000003882 -0.000001395 0.000002121 20 1 -0.000006257 0.000001952 -0.000000230 21 6 0.000015860 0.000017600 0.000003953 22 1 -0.000006275 -0.000001945 -0.000000229 23 1 -0.000003877 0.000001411 0.000002112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085236 RMS 0.000018164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037677 RMS 0.000008980 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= -2.28D-06 DEPred=-1.95D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2254D-02 Trust test= 1.17D+00 RLast= 2.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00492 0.01068 0.01354 Eigenvalues --- 0.01948 0.02160 0.02587 0.02752 0.03346 Eigenvalues --- 0.03460 0.04057 0.04061 0.04125 0.04368 Eigenvalues --- 0.04525 0.04827 0.05676 0.06110 0.06472 Eigenvalues --- 0.06962 0.07000 0.07848 0.07979 0.08178 Eigenvalues --- 0.08591 0.08909 0.09699 0.10022 0.10044 Eigenvalues --- 0.10536 0.10687 0.10983 0.11420 0.12097 Eigenvalues --- 0.16413 0.16846 0.19297 0.19975 0.21985 Eigenvalues --- 0.22205 0.23702 0.24271 0.25179 0.25359 Eigenvalues --- 0.26959 0.28222 0.28913 0.29886 0.31381 Eigenvalues --- 0.31428 0.31473 0.31698 0.31719 0.31790 Eigenvalues --- 0.32387 0.32659 0.32764 0.34581 0.37636 Eigenvalues --- 0.37741 0.37891 0.52289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.95881082D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19441 -0.19037 -0.00405 Iteration 1 RMS(Cart)= 0.00062152 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85557 0.00000 0.00001 -0.00001 -0.00001 2.85556 R2 2.52983 -0.00001 0.00002 -0.00003 -0.00001 2.52982 R3 2.05352 -0.00001 0.00001 -0.00003 -0.00002 2.05350 R4 2.92769 0.00001 0.00001 -0.00001 0.00000 2.92769 R5 2.06719 0.00000 -0.00002 0.00003 0.00001 2.06720 R6 2.94279 -0.00001 0.00001 -0.00003 -0.00002 2.94276 R7 2.85557 0.00000 0.00001 -0.00001 -0.00001 2.85556 R8 2.92769 0.00001 0.00001 -0.00001 0.00000 2.92769 R9 2.06719 0.00000 -0.00002 0.00003 0.00001 2.06720 R10 2.94279 -0.00001 0.00001 -0.00003 -0.00002 2.94276 R11 2.05352 -0.00001 0.00001 -0.00003 -0.00002 2.05350 R12 2.07308 0.00001 0.00001 0.00003 0.00004 2.07312 R13 2.93589 0.00002 -0.00004 0.00003 -0.00001 2.93588 R14 2.69312 -0.00001 0.00004 -0.00016 -0.00012 2.69300 R15 2.07308 0.00001 0.00001 0.00003 0.00004 2.07312 R16 2.69312 -0.00001 0.00004 -0.00016 -0.00012 2.69300 R17 2.67100 0.00003 -0.00013 0.00024 0.00011 2.67111 R18 2.07256 0.00001 0.00005 0.00001 0.00006 2.07262 R19 2.07828 -0.00001 0.00003 -0.00006 -0.00003 2.07825 R20 2.67100 0.00003 -0.00013 0.00024 0.00011 2.67111 R21 2.06757 0.00000 -0.00001 0.00002 0.00001 2.06758 R22 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 R23 2.94057 -0.00002 0.00006 -0.00011 -0.00006 2.94051 R24 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 R25 2.06757 0.00000 -0.00001 0.00002 0.00001 2.06758 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.12080 -0.00001 0.00003 -0.00011 -0.00008 2.12073 A3 2.16505 0.00001 -0.00003 0.00010 0.00007 2.16512 A4 1.89944 0.00002 -0.00003 0.00005 0.00003 1.89946 A5 1.96486 0.00000 0.00000 0.00001 0.00001 1.96487 A6 1.88950 -0.00001 0.00000 -0.00004 -0.00004 1.88946 A7 1.91606 0.00000 -0.00001 0.00003 0.00003 1.91609 A8 1.85147 -0.00001 0.00003 -0.00003 0.00000 1.85147 A9 1.93861 0.00000 0.00001 -0.00003 -0.00002 1.93858 A10 1.89943 0.00002 -0.00003 0.00005 0.00003 1.89946 A11 1.96486 0.00000 0.00000 0.00001 0.00001 1.96487 A12 1.88950 -0.00001 0.00000 -0.00004 -0.00004 1.88946 A13 1.91606 0.00000 -0.00001 0.00003 0.00003 1.91609 A14 1.85147 -0.00001 0.00003 -0.00003 0.00000 1.85147 A15 1.93861 0.00000 0.00001 -0.00003 -0.00002 1.93858 A16 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A17 2.16505 0.00001 -0.00003 0.00010 0.00007 2.16512 A18 2.12080 -0.00001 0.00003 -0.00011 -0.00008 2.12073 A19 1.90861 -0.00001 0.00008 -0.00010 -0.00002 1.90859 A20 1.91154 0.00000 0.00001 -0.00001 0.00000 1.91153 A21 1.98538 0.00001 -0.00004 -0.00010 -0.00014 1.98524 A22 1.95459 0.00001 -0.00004 0.00012 0.00008 1.95467 A23 1.87229 -0.00001 -0.00003 0.00004 0.00001 1.87231 A24 1.83121 0.00000 0.00001 0.00005 0.00007 1.83127 A25 1.91154 0.00000 0.00001 -0.00001 0.00000 1.91153 A26 1.90861 -0.00001 0.00008 -0.00010 -0.00001 1.90859 A27 1.98538 0.00001 -0.00004 -0.00010 -0.00014 1.98524 A28 1.95459 0.00001 -0.00004 0.00012 0.00008 1.95467 A29 1.83121 0.00000 0.00001 0.00005 0.00007 1.83127 A30 1.87229 -0.00001 -0.00003 0.00004 0.00001 1.87231 A31 1.89785 0.00003 0.00024 0.00013 0.00037 1.89821 A32 1.89926 0.00001 0.00003 -0.00009 -0.00006 1.89920 A33 1.92911 0.00000 -0.00003 -0.00006 -0.00009 1.92902 A34 1.88557 -0.00004 0.00017 -0.00011 0.00006 1.88563 A35 1.92075 0.00002 -0.00015 0.00039 0.00024 1.92099 A36 1.89926 0.00001 0.00003 -0.00009 -0.00006 1.89920 A37 1.92911 0.00000 -0.00003 -0.00006 -0.00009 1.92902 A38 1.89785 0.00003 0.00024 0.00013 0.00037 1.89821 A39 1.90634 0.00000 -0.00001 0.00001 -0.00001 1.90633 A40 1.91176 0.00000 -0.00001 0.00006 0.00005 1.91181 A41 1.90888 0.00000 -0.00001 0.00002 0.00001 1.90889 A42 1.86467 0.00000 0.00002 -0.00006 -0.00004 1.86462 A43 1.93702 0.00000 0.00003 -0.00007 -0.00003 1.93698 A44 1.93457 0.00000 -0.00002 0.00005 0.00002 1.93459 A45 1.90888 0.00000 -0.00001 0.00002 0.00001 1.90889 A46 1.91176 0.00000 -0.00001 0.00006 0.00005 1.91181 A47 1.90634 0.00000 -0.00001 0.00001 -0.00001 1.90633 A48 1.93457 0.00000 -0.00002 0.00005 0.00002 1.93459 A49 1.93702 0.00000 0.00003 -0.00007 -0.00003 1.93698 A50 1.86467 0.00000 0.00002 -0.00006 -0.00004 1.86462 D1 -0.99704 0.00001 -0.00001 0.00003 0.00002 -0.99701 D2 -3.12532 0.00000 0.00002 -0.00006 -0.00004 -3.12536 D3 1.00797 0.00000 0.00001 0.00000 0.00001 1.00799 D4 2.14372 0.00001 -0.00004 0.00004 0.00000 2.14372 D5 0.01543 0.00000 -0.00001 -0.00005 -0.00006 0.01537 D6 -2.13446 0.00000 -0.00002 0.00002 0.00000 -2.13447 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14073 0.00000 -0.00003 0.00001 -0.00002 3.14071 D9 -3.14073 0.00000 0.00003 -0.00001 0.00002 -3.14071 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09424 0.00000 0.00002 0.00005 0.00007 3.09431 D12 0.94630 -0.00001 0.00001 -0.00003 -0.00002 0.94628 D13 -1.09632 -0.00001 0.00002 -0.00003 -0.00002 -1.09634 D14 -1.03130 0.00001 0.00000 0.00012 0.00012 -1.03118 D15 3.10394 0.00000 -0.00001 0.00004 0.00003 3.10397 D16 1.06132 0.00000 -0.00001 0.00004 0.00003 1.06135 D17 1.06469 0.00001 0.00002 0.00008 0.00010 1.06479 D18 -1.08326 0.00000 0.00001 0.00000 0.00001 -1.08324 D19 -3.12588 0.00000 0.00002 0.00000 0.00002 -3.12586 D20 1.16828 -0.00001 0.00002 -0.00008 -0.00006 1.16823 D21 -3.07819 -0.00001 0.00003 -0.00012 -0.00008 -3.07828 D22 -0.95476 0.00000 -0.00001 -0.00001 -0.00002 -0.95478 D23 -3.07866 0.00000 0.00000 -0.00005 -0.00004 -3.07870 D24 -1.04194 0.00000 0.00002 -0.00009 -0.00007 -1.04201 D25 1.08149 0.00001 -0.00002 0.00002 0.00000 1.08148 D26 -0.99741 0.00000 0.00002 -0.00004 -0.00002 -0.99744 D27 1.03930 0.00000 0.00003 -0.00008 -0.00005 1.03925 D28 -3.12045 0.00000 -0.00001 0.00003 0.00001 -3.12044 D29 0.99704 -0.00001 0.00001 -0.00003 -0.00002 0.99701 D30 -2.14372 -0.00001 0.00004 -0.00004 0.00000 -2.14372 D31 3.12532 0.00000 -0.00002 0.00006 0.00004 3.12536 D32 -0.01543 0.00000 0.00001 0.00005 0.00006 -0.01537 D33 -1.00797 0.00000 -0.00001 0.00000 -0.00002 -1.00799 D34 2.13446 0.00000 0.00002 -0.00002 0.00001 2.13447 D35 -0.94630 0.00001 -0.00001 0.00003 0.00002 -0.94628 D36 -3.09424 0.00000 -0.00002 -0.00005 -0.00007 -3.09431 D37 1.09632 0.00001 -0.00002 0.00003 0.00002 1.09634 D38 -3.10394 0.00000 0.00001 -0.00004 -0.00003 -3.10397 D39 1.03130 -0.00001 0.00000 -0.00012 -0.00012 1.03118 D40 -1.06132 0.00000 0.00001 -0.00004 -0.00003 -1.06135 D41 1.08326 0.00000 -0.00001 0.00000 -0.00001 1.08324 D42 -1.06469 -0.00001 -0.00002 -0.00008 -0.00010 -1.06479 D43 3.12588 0.00000 -0.00002 0.00000 -0.00002 3.12586 D44 0.95476 0.00000 0.00001 0.00001 0.00002 0.95478 D45 3.07819 0.00001 -0.00004 0.00012 0.00009 3.07828 D46 -1.16828 0.00001 -0.00002 0.00008 0.00006 -1.16823 D47 -1.08149 -0.00001 0.00002 -0.00002 0.00001 -1.08148 D48 1.04194 0.00000 -0.00002 0.00009 0.00007 1.04201 D49 3.07865 0.00000 -0.00001 0.00005 0.00004 3.07870 D50 3.12045 0.00000 0.00001 -0.00002 -0.00001 3.12044 D51 -1.03930 0.00000 -0.00003 0.00009 0.00005 -1.03925 D52 0.99741 0.00000 -0.00002 0.00004 0.00003 0.99744 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12047 0.00000 0.00009 -0.00005 0.00003 2.12051 D55 -2.13740 -0.00001 0.00004 0.00009 0.00013 -2.13728 D56 -2.12047 0.00000 -0.00009 0.00005 -0.00003 -2.12051 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02531 -0.00001 -0.00005 0.00014 0.00010 2.02540 D59 2.13741 0.00001 -0.00004 -0.00009 -0.00013 2.13728 D60 -2.02531 0.00001 0.00005 -0.00014 -0.00010 -2.02540 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.86334 0.00000 0.00090 0.00032 0.00122 1.86456 D63 -2.30680 0.00000 0.00096 0.00016 0.00112 -2.30568 D64 -0.22543 0.00000 0.00090 0.00035 0.00125 -0.22418 D65 -1.86334 0.00000 -0.00090 -0.00032 -0.00122 -1.86456 D66 0.22543 0.00000 -0.00090 -0.00035 -0.00125 0.22418 D67 2.30680 0.00000 -0.00096 -0.00016 -0.00112 2.30568 D68 2.43584 -0.00003 -0.00137 -0.00085 -0.00221 2.43362 D69 -1.73624 0.00000 -0.00156 -0.00046 -0.00201 -1.73825 D70 0.37645 -0.00002 -0.00151 -0.00063 -0.00215 0.37430 D71 -0.37645 0.00002 0.00151 0.00063 0.00215 -0.37430 D72 -2.43584 0.00003 0.00137 0.00085 0.00221 -2.43362 D73 1.73624 0.00000 0.00156 0.00046 0.00201 1.73825 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10962 0.00000 0.00003 -0.00012 -0.00008 -2.10970 D76 2.10443 0.00000 0.00000 -0.00002 -0.00002 2.10441 D77 -2.10443 0.00000 0.00000 0.00002 0.00002 -2.10441 D78 2.06913 0.00000 0.00003 -0.00009 -0.00006 2.06907 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10962 0.00000 -0.00003 0.00011 0.00008 2.10970 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.06913 0.00000 -0.00003 0.00009 0.00006 -2.06907 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004780 0.001800 NO RMS Displacement 0.000621 0.001200 YES Predicted change in Energy=-1.309991D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344320 -0.481190 0.017427 2 6 0 0.239204 0.143981 -1.354262 3 6 0 0.239210 -2.445101 -1.354248 4 6 0 0.344323 -1.819914 0.017435 5 1 0 0.413904 0.127291 0.915063 6 1 0 0.413910 -2.428385 0.915078 7 6 0 1.407172 -0.373761 -2.230635 8 1 0 1.311685 0.037097 -3.243349 9 6 0 1.407175 -1.927364 -2.230626 10 1 0 1.311691 -2.338234 -3.243336 11 1 0 0.258267 -3.538320 -1.320136 12 1 0 0.258257 1.237200 -1.320164 13 8 0 2.695614 -0.006738 -1.744785 14 6 0 3.316086 -1.150552 -1.192820 15 1 0 4.375263 -1.150551 -1.477564 16 1 0 3.219907 -1.150546 -0.097271 17 8 0 2.695619 -2.294375 -1.744772 18 6 0 -1.066767 -0.372541 -2.027056 19 1 0 -1.931501 0.019219 -1.483135 20 1 0 -1.131541 0.017947 -3.050630 21 6 0 -1.066763 -1.928593 -2.027047 22 1 0 -1.131536 -2.319092 -3.050617 23 1 0 -1.931496 -2.320350 -1.483122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511099 0.000000 3 C 2.397808 2.589082 0.000000 4 C 1.338723 2.397808 1.511099 0.000000 5 H 1.086666 2.276101 3.434748 2.145271 0.000000 6 H 2.145271 3.434748 2.276101 1.086666 2.555676 7 C 2.488971 1.549269 2.534293 2.876599 3.336622 8 H 3.440506 2.174923 3.298517 3.875176 4.255178 9 C 2.876599 2.534293 1.549269 2.488971 3.886329 10 H 3.875176 3.298517 2.174923 3.440506 4.917023 11 H 3.338042 3.682508 1.093917 2.179317 4.296166 12 H 2.179317 1.093917 3.682508 3.338042 2.500472 13 O 2.976421 2.491821 3.483110 3.452766 3.506987 14 C 3.277825 3.342017 3.342017 3.277825 3.807717 15 H 4.351040 4.335666 4.335666 4.351040 4.801032 16 H 2.954691 3.484311 3.484311 2.954691 3.245203 17 O 3.452766 3.483109 2.491821 2.976420 4.259743 18 C 2.486540 1.557243 2.540423 2.875066 3.331409 19 H 2.771544 2.178103 3.286559 3.288387 3.356182 20 H 3.440970 2.184603 3.289875 3.868970 4.257591 21 C 2.875066 2.540423 1.557243 2.486540 3.882660 22 H 3.868970 3.289875 2.184603 3.440970 4.909154 23 H 3.288387 3.286559 2.178103 2.771544 4.152486 6 7 8 9 10 6 H 0.000000 7 C 3.886329 0.000000 8 H 4.917023 1.097047 0.000000 9 C 3.336622 1.553603 2.212202 0.000000 10 H 4.255178 2.212202 2.375331 1.097047 0.000000 11 H 2.500472 3.487610 4.194287 2.178109 2.499720 12 H 4.296166 2.178109 2.499720 3.487610 4.194287 13 O 4.259744 1.425075 2.040312 2.363243 3.097865 14 C 3.807718 2.307470 3.103676 2.307470 3.103676 15 H 4.801032 3.159127 3.730150 3.159127 3.730149 16 H 3.245203 2.905279 3.866474 2.905279 3.866474 17 O 3.506986 2.363243 3.097866 1.425075 2.040312 18 C 3.882660 2.482301 2.702629 2.929045 3.316677 19 H 4.152486 3.443824 3.690112 3.936329 4.378833 20 H 4.909154 2.696459 2.450890 3.301776 3.399722 21 C 3.331409 2.929045 3.316676 2.482301 2.702629 22 H 4.257591 3.301776 3.399721 2.696459 2.450890 23 H 3.356182 3.936329 4.378833 3.443824 3.690112 11 12 13 14 15 11 H 0.000000 12 H 4.775520 0.000000 13 O 4.311966 2.769187 0.000000 14 C 3.881739 3.881739 1.413493 0.000000 15 H 4.761919 4.761919 2.049619 1.096784 0.000000 16 H 3.996020 3.996020 2.073037 1.099763 1.800015 17 O 2.769187 4.311966 2.287637 1.413493 2.049619 18 C 3.503942 2.201511 3.790645 4.528868 5.524756 19 H 4.180638 2.510991 4.634579 5.384219 6.414332 20 H 4.192041 2.532317 4.043879 4.959661 5.845068 21 C 2.201511 3.503942 4.234227 4.528868 5.524756 22 H 2.532317 4.192041 4.658245 4.959661 5.845068 23 H 2.510991 4.180638 5.179904 5.384219 6.414333 16 17 18 19 20 16 H 0.000000 17 O 2.073037 0.000000 18 C 4.764970 4.234227 0.000000 19 H 5.461316 5.179904 1.094117 0.000000 20 H 5.387282 4.658246 1.097442 1.759823 0.000000 21 C 4.764970 3.790645 1.556052 2.199450 2.200212 22 H 5.387282 4.043879 2.200212 2.926541 2.337039 23 H 5.461317 4.634579 2.199450 2.339569 2.926541 21 22 23 21 C 0.000000 22 H 1.097442 0.000000 23 H 1.094117 1.759823 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 -0.632217 0.669361 1.479911 2 6 0 -0.731393 1.294541 0.107783 3 6 0 -0.731394 -1.294541 0.107783 4 6 0 -0.632218 -0.669362 1.479911 5 1 0 -0.566518 1.277838 2.377844 6 1 0 -0.566518 -1.277839 2.377843 7 6 0 0.440355 0.776802 -0.763528 8 1 0 0.349254 1.187666 -1.776644 9 6 0 0.440355 -0.776802 -0.763528 10 1 0 0.349254 -1.187665 -1.776645 11 1 0 -0.712486 -2.387760 0.141970 12 1 0 -0.712486 2.387760 0.141971 13 8 0 1.726683 1.143818 -0.272104 14 6 0 2.344757 0.000000 0.282535 15 1 0 3.405157 0.000000 0.002378 16 1 0 2.243838 0.000000 1.377657 17 8 0 1.726683 -1.143818 -0.272104 18 6 0 -2.034441 0.778026 -0.570660 19 1 0 -2.901521 1.169785 -0.030485 20 1 0 -2.094784 1.168520 -1.594502 21 6 0 -2.034441 -0.778026 -0.570661 22 1 0 -2.094784 -1.168519 -1.594503 23 1 0 -2.901521 -1.169784 -0.030485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407744 1.1622541 1.0592024 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 674.9045413647 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\prodcut endo\endo b3lyp minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000021 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) = -500.585709666 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000273 -0.000001237 0.000000285 2 6 0.000001192 0.000000045 0.000000984 3 6 0.000001185 -0.000000045 0.000000919 4 6 0.000000262 0.000001287 0.000000328 5 1 0.000000993 -0.000000055 -0.000000882 6 1 0.000001002 0.000000028 -0.000000862 7 6 -0.000002966 -0.000004688 -0.000004035 8 1 -0.000001556 0.000000679 -0.000000261 9 6 -0.000002952 0.000004700 -0.000004045 10 1 -0.000001563 -0.000000683 -0.000000261 11 1 -0.000000216 -0.000000920 0.000000318 12 1 -0.000000215 0.000000893 0.000000309 13 8 0.000002618 -0.000001415 0.000004338 14 6 -0.000002687 0.000000019 -0.000002030 15 1 -0.000000483 -0.000000003 -0.000000924 16 1 0.000001980 -0.000000005 -0.000003891 17 8 0.000002619 0.000001398 0.000004338 18 6 0.000001549 -0.000003372 0.000000902 19 1 -0.000000432 -0.000000662 0.000001163 20 1 -0.000000864 -0.000000032 0.000000623 21 6 0.000001557 0.000003389 0.000000888 22 1 -0.000000857 0.000000019 0.000000624 23 1 -0.000000440 0.000000660 0.000001171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004700 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003492 RMS 0.000000774 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= -1.38D-07 DEPred=-1.31D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.04D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00465 0.01069 0.01354 Eigenvalues --- 0.01941 0.02160 0.02587 0.02722 0.03346 Eigenvalues --- 0.03460 0.04057 0.04068 0.04115 0.04366 Eigenvalues --- 0.04525 0.04827 0.05712 0.06110 0.06448 Eigenvalues --- 0.06962 0.07003 0.07848 0.07973 0.08167 Eigenvalues --- 0.08619 0.08909 0.09697 0.10020 0.10044 Eigenvalues --- 0.10529 0.10686 0.10954 0.11420 0.12097 Eigenvalues --- 0.16553 0.16846 0.19297 0.19975 0.21985 Eigenvalues --- 0.22298 0.23702 0.24277 0.25177 0.25359 Eigenvalues --- 0.26951 0.28221 0.28962 0.29847 0.31390 Eigenvalues --- 0.31428 0.31473 0.31719 0.31742 0.31790 Eigenvalues --- 0.32387 0.32646 0.32802 0.34582 0.37702 Eigenvalues --- 0.37803 0.37891 0.52322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.35161739D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01399 -0.00542 -0.00886 0.00028 Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R2 2.52982 0.00000 0.00000 0.00000 0.00000 2.52982 R3 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R5 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R6 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R7 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R8 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R9 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R10 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R11 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R12 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R13 2.93588 0.00000 0.00000 -0.00002 -0.00002 2.93586 R14 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R15 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R16 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R17 2.67111 0.00000 -0.00001 -0.00001 -0.00001 2.67110 R18 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R19 2.07825 0.00000 0.00000 -0.00001 -0.00001 2.07824 R20 2.67111 0.00000 -0.00001 -0.00001 -0.00001 2.67110 R21 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R22 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R23 2.94051 0.00000 0.00000 -0.00001 -0.00001 2.94050 R24 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R25 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.12073 0.00000 0.00000 0.00000 -0.00001 2.12072 A3 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A4 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A5 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A6 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A7 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A8 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A9 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A10 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A11 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A12 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A13 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A14 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A15 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A16 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A17 2.16512 0.00000 0.00000 0.00000 0.00001 2.16512 A18 2.12073 0.00000 0.00000 0.00000 -0.00001 2.12072 A19 1.90859 0.00000 0.00001 -0.00001 0.00000 1.90859 A20 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A21 1.98524 0.00000 -0.00001 -0.00002 -0.00003 1.98521 A22 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A23 1.87231 0.00000 -0.00001 0.00002 0.00001 1.87232 A24 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A25 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A26 1.90859 0.00000 0.00001 -0.00001 0.00000 1.90859 A27 1.98524 0.00000 -0.00001 -0.00002 -0.00003 1.98521 A28 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A29 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A30 1.87231 0.00000 -0.00001 0.00002 0.00001 1.87232 A31 1.89821 0.00000 0.00002 0.00000 0.00002 1.89823 A32 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A33 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A34 1.88563 0.00000 0.00001 0.00001 0.00002 1.88564 A35 1.92099 0.00000 0.00000 -0.00002 -0.00002 1.92097 A36 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A37 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A38 1.89821 0.00000 0.00002 0.00000 0.00002 1.89823 A39 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A40 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A41 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A42 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A43 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A44 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A45 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A46 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A47 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A48 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A49 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A50 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 D1 -0.99701 0.00000 0.00000 0.00000 0.00000 -0.99702 D2 -3.12536 0.00000 0.00000 0.00000 0.00000 -3.12536 D3 1.00799 0.00000 0.00000 -0.00001 0.00000 1.00798 D4 2.14372 0.00000 0.00000 -0.00001 -0.00001 2.14371 D5 0.01537 0.00000 0.00000 -0.00001 -0.00001 0.01536 D6 -2.13447 0.00000 0.00000 -0.00001 -0.00001 -2.13448 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D9 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09431 0.00000 0.00001 0.00001 0.00002 3.09433 D12 0.94628 0.00000 0.00000 0.00000 0.00000 0.94628 D13 -1.09634 0.00000 0.00000 0.00001 0.00001 -1.09633 D14 -1.03118 0.00000 0.00001 0.00001 0.00002 -1.03116 D15 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D16 1.06135 0.00000 0.00000 0.00001 0.00001 1.06137 D17 1.06479 0.00000 0.00001 0.00001 0.00002 1.06481 D18 -1.08324 0.00000 0.00000 0.00000 0.00000 -1.08324 D19 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D20 1.16823 0.00000 0.00000 0.00000 0.00000 1.16822 D21 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D22 -0.95478 0.00000 0.00000 0.00000 0.00000 -0.95478 D23 -3.07870 0.00000 0.00000 -0.00001 -0.00001 -3.07871 D24 -1.04201 0.00000 0.00000 -0.00001 -0.00001 -1.04203 D25 1.08148 0.00000 0.00000 0.00000 0.00000 1.08148 D26 -0.99744 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D27 1.03925 0.00000 0.00000 -0.00001 -0.00001 1.03924 D28 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D29 0.99701 0.00000 0.00000 0.00000 0.00000 0.99702 D30 -2.14372 0.00000 0.00000 0.00001 0.00001 -2.14371 D31 3.12536 0.00000 0.00000 0.00000 0.00000 3.12536 D32 -0.01537 0.00000 0.00000 0.00001 0.00001 -0.01536 D33 -1.00799 0.00000 0.00000 0.00001 0.00000 -1.00798 D34 2.13447 0.00000 0.00000 0.00001 0.00001 2.13448 D35 -0.94628 0.00000 0.00000 0.00000 0.00000 -0.94628 D36 -3.09431 0.00000 -0.00001 -0.00001 -0.00002 -3.09433 D37 1.09634 0.00000 0.00000 -0.00001 -0.00001 1.09633 D38 -3.10397 0.00000 0.00000 0.00000 0.00000 -3.10397 D39 1.03118 0.00000 -0.00001 -0.00001 -0.00002 1.03116 D40 -1.06135 0.00000 0.00000 -0.00001 -0.00001 -1.06137 D41 1.08324 0.00000 0.00000 0.00000 0.00000 1.08324 D42 -1.06479 0.00000 -0.00001 -0.00001 -0.00002 -1.06481 D43 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D44 0.95478 0.00000 0.00000 0.00000 0.00000 0.95478 D45 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D46 -1.16823 0.00000 0.00000 0.00000 0.00000 -1.16822 D47 -1.08148 0.00000 0.00000 0.00000 0.00000 -1.08148 D48 1.04201 0.00000 0.00000 0.00001 0.00001 1.04203 D49 3.07870 0.00000 0.00000 0.00001 0.00001 3.07871 D50 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D51 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D52 0.99744 0.00000 0.00000 0.00001 0.00001 0.99744 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12051 0.00000 0.00001 0.00000 0.00001 2.12052 D55 -2.13728 0.00000 0.00001 0.00002 0.00003 -2.13725 D56 -2.12051 0.00000 -0.00001 0.00000 -0.00001 -2.12052 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02540 0.00000 0.00000 0.00002 0.00002 2.02542 D59 2.13728 0.00000 -0.00001 -0.00002 -0.00003 2.13725 D60 -2.02540 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.86456 0.00000 0.00005 0.00002 0.00007 1.86462 D63 -2.30568 0.00000 0.00005 0.00001 0.00006 -2.30563 D64 -0.22418 0.00000 0.00005 0.00003 0.00008 -0.22411 D65 -1.86456 0.00000 -0.00005 -0.00002 -0.00007 -1.86462 D66 0.22418 0.00000 -0.00005 -0.00003 -0.00008 0.22411 D67 2.30568 0.00000 -0.00005 -0.00001 -0.00006 2.30563 D68 2.43362 0.00000 -0.00008 -0.00003 -0.00011 2.43351 D69 -1.73825 0.00000 -0.00009 -0.00005 -0.00013 -1.73838 D70 0.37430 0.00000 -0.00009 -0.00004 -0.00013 0.37418 D71 -0.37430 0.00000 0.00009 0.00004 0.00013 -0.37418 D72 -2.43362 0.00000 0.00008 0.00003 0.00011 -2.43351 D73 1.73825 0.00000 0.00009 0.00005 0.00013 1.73838 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10970 0.00000 0.00000 0.00000 -0.00001 -2.10971 D76 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D77 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D78 2.06907 0.00000 0.00000 -0.00001 -0.00001 2.06907 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10970 0.00000 0.00000 0.00000 0.00001 2.10971 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.06907 0.00000 0.00000 0.00000 0.00001 -2.06907 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-5.697097D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,18) 1.5572 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5111 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,21) 1.5572 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(7,8) 1.097 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5536 -DE/DX = 0.0 ! ! R14 R(7,13) 1.4251 -DE/DX = 0.0 ! ! R15 R(9,10) 1.097 -DE/DX = 0.0 ! ! R16 R(9,17) 1.4251 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4135 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0968 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0998 -DE/DX = 0.0 ! ! R20 R(14,17) 1.4135 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0941 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0974 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5561 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0974 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.439 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5087 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0522 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8312 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5785 -DE/DX = 0.0 ! ! A6 A(1,2,18) 108.2579 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7839 -DE/DX = 0.0 ! ! A8 A(7,2,18) 106.0813 -DE/DX = 0.0 ! ! A9 A(12,2,18) 111.0727 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8312 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5785 -DE/DX = 0.0 ! ! A12 A(4,3,21) 108.2579 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7839 -DE/DX = 0.0 ! ! A14 A(9,3,21) 106.0813 -DE/DX = 0.0 ! ! A15 A(11,3,21) 111.0727 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.439 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0522 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5087 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3544 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5229 -DE/DX = 0.0 ! ! A21 A(2,7,13) 113.746 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9945 -DE/DX = 0.0 ! ! A23 A(8,7,13) 107.2752 -DE/DX = 0.0 ! ! A24 A(9,7,13) 104.9243 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5229 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3544 -DE/DX = 0.0 ! ! A27 A(3,9,17) 113.7459 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9945 -DE/DX = 0.0 ! ! A29 A(7,9,17) 104.9243 -DE/DX = 0.0 ! ! A30 A(10,9,17) 107.2752 -DE/DX = 0.0 ! ! A31 A(7,13,14) 108.7597 -DE/DX = 0.0 ! ! A32 A(13,14,15) 108.8161 -DE/DX = 0.0 ! ! A33 A(13,14,16) 110.5245 -DE/DX = 0.0 ! ! A34 A(13,14,17) 108.0385 -DE/DX = 0.0 ! ! A35 A(15,14,16) 110.0645 -DE/DX = 0.0 ! ! A36 A(15,14,17) 108.8161 -DE/DX = 0.0 ! ! A37 A(16,14,17) 110.5245 -DE/DX = 0.0 ! ! A38 A(9,17,14) 108.7597 -DE/DX = 0.0 ! ! A39 A(2,18,19) 109.2247 -DE/DX = 0.0 ! ! A40 A(2,18,20) 109.5385 -DE/DX = 0.0 ! ! A41 A(2,18,21) 109.3711 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.8351 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.981 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.8438 -DE/DX = 0.0 ! ! A45 A(3,21,18) 109.3711 -DE/DX = 0.0 ! ! A46 A(3,21,22) 109.5385 -DE/DX = 0.0 ! ! A47 A(3,21,23) 109.2247 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.8438 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.981 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.8351 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1247 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.07 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 57.7534 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.826 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8807 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) -122.2958 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9493 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9493 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.291 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2177 -DE/DX = 0.0 ! ! D13 D(1,2,7,13) -62.8156 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0823 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8445 -DE/DX = 0.0 ! ! D16 D(12,2,7,13) 60.8111 -DE/DX = 0.0 ! ! D17 D(18,2,7,8) 61.0079 -DE/DX = 0.0 ! ! D18 D(18,2,7,9) -62.0653 -DE/DX = 0.0 ! ! D19 D(18,2,7,13) -179.0987 -DE/DX = 0.0 ! ! D20 D(1,2,18,19) 66.9344 -DE/DX = 0.0 ! ! D21 D(1,2,18,20) -176.3722 -DE/DX = 0.0 ! ! D22 D(1,2,18,21) -54.7047 -DE/DX = 0.0 ! ! D23 D(7,2,18,19) -176.3964 -DE/DX = 0.0 ! ! D24 D(7,2,18,20) -59.703 -DE/DX = 0.0 ! ! D25 D(7,2,18,21) 61.9645 -DE/DX = 0.0 ! ! D26 D(12,2,18,19) -57.1489 -DE/DX = 0.0 ! ! D27 D(12,2,18,20) 59.5445 -DE/DX = 0.0 ! ! D28 D(12,2,18,21) -178.788 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1247 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.826 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.07 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8807 -DE/DX = 0.0 ! ! D33 D(21,3,4,1) -57.7534 -DE/DX = 0.0 ! ! D34 D(21,3,4,6) 122.2958 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2178 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.291 -DE/DX = 0.0 ! ! D37 D(4,3,9,17) 62.8156 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8445 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0823 -DE/DX = 0.0 ! ! D40 D(11,3,9,17) -60.8112 -DE/DX = 0.0 ! ! D41 D(21,3,9,7) 62.0653 -DE/DX = 0.0 ! ! D42 D(21,3,9,10) -61.0079 -DE/DX = 0.0 ! ! D43 D(21,3,9,17) 179.0986 -DE/DX = 0.0 ! ! D44 D(4,3,21,18) 54.7047 -DE/DX = 0.0 ! ! D45 D(4,3,21,22) 176.3722 -DE/DX = 0.0 ! ! D46 D(4,3,21,23) -66.9344 -DE/DX = 0.0 ! ! D47 D(9,3,21,18) -61.9645 -DE/DX = 0.0 ! ! D48 D(9,3,21,22) 59.703 -DE/DX = 0.0 ! ! D49 D(9,3,21,23) 176.3964 -DE/DX = 0.0 ! ! D50 D(11,3,21,18) 178.788 -DE/DX = 0.0 ! ! D51 D(11,3,21,22) -59.5445 -DE/DX = 0.0 ! ! D52 D(11,3,21,23) 57.1489 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4961 -DE/DX = 0.0 ! ! D55 D(2,7,9,17) -122.4569 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4961 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,9,17) 116.047 -DE/DX = 0.0 ! ! D59 D(13,7,9,3) 122.4569 -DE/DX = 0.0 ! ! D60 D(13,7,9,10) -116.047 -DE/DX = 0.0 ! ! D61 D(13,7,9,17) 0.0 -DE/DX = 0.0 ! ! D62 D(2,7,13,14) 106.8312 -DE/DX = 0.0 ! ! D63 D(8,7,13,14) -132.1059 -DE/DX = 0.0 ! ! D64 D(9,7,13,14) -12.8447 -DE/DX = 0.0 ! ! D65 D(3,9,17,14) -106.8312 -DE/DX = 0.0 ! ! D66 D(7,9,17,14) 12.8447 -DE/DX = 0.0 ! ! D67 D(10,9,17,14) 132.1059 -DE/DX = 0.0 ! ! D68 D(7,13,14,15) 139.4363 -DE/DX = 0.0 ! ! D69 D(7,13,14,16) -99.5944 -DE/DX = 0.0 ! ! D70 D(7,13,14,17) 21.446 -DE/DX = 0.0 ! ! D71 D(13,14,17,9) -21.446 -DE/DX = 0.0 ! ! D72 D(15,14,17,9) -139.4363 -DE/DX = 0.0 ! ! D73 D(16,14,17,9) 99.5944 -DE/DX = 0.0 ! ! D74 D(2,18,21,3) 0.0 -DE/DX = 0.0 ! ! D75 D(2,18,21,22) -120.8771 -DE/DX = 0.0 ! ! D76 D(2,18,21,23) 120.5737 -DE/DX = 0.0 ! ! D77 D(19,18,21,3) -120.5737 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 118.5492 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) 0.0 -DE/DX = 0.0 ! ! D80 D(20,18,21,3) 120.8771 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 0.0 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) -118.5492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344320 -0.481190 0.017427 2 6 0 0.239204 0.143981 -1.354262 3 6 0 0.239210 -2.445101 -1.354248 4 6 0 0.344323 -1.819914 0.017435 5 1 0 0.413904 0.127291 0.915063 6 1 0 0.413910 -2.428385 0.915078 7 6 0 1.407172 -0.373761 -2.230635 8 1 0 1.311685 0.037097 -3.243349 9 6 0 1.407175 -1.927364 -2.230626 10 1 0 1.311691 -2.338234 -3.243336 11 1 0 0.258267 -3.538320 -1.320136 12 1 0 0.258257 1.237200 -1.320164 13 8 0 2.695614 -0.006738 -1.744785 14 6 0 3.316086 -1.150552 -1.192820 15 1 0 4.375263 -1.150551 -1.477564 16 1 0 3.219907 -1.150546 -0.097271 17 8 0 2.695619 -2.294375 -1.744772 18 6 0 -1.066767 -0.372541 -2.027056 19 1 0 -1.931501 0.019219 -1.483135 20 1 0 -1.131541 0.017947 -3.050630 21 6 0 -1.066763 -1.928593 -2.027047 22 1 0 -1.131536 -2.319092 -3.050617 23 1 0 -1.931496 -2.320350 -1.483122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511099 0.000000 3 C 2.397808 2.589082 0.000000 4 C 1.338723 2.397808 1.511099 0.000000 5 H 1.086666 2.276101 3.434748 2.145271 0.000000 6 H 2.145271 3.434748 2.276101 1.086666 2.555676 7 C 2.488971 1.549269 2.534293 2.876599 3.336622 8 H 3.440506 2.174923 3.298517 3.875176 4.255178 9 C 2.876599 2.534293 1.549269 2.488971 3.886329 10 H 3.875176 3.298517 2.174923 3.440506 4.917023 11 H 3.338042 3.682508 1.093917 2.179317 4.296166 12 H 2.179317 1.093917 3.682508 3.338042 2.500472 13 O 2.976421 2.491821 3.483110 3.452766 3.506987 14 C 3.277825 3.342017 3.342017 3.277825 3.807717 15 H 4.351040 4.335666 4.335666 4.351040 4.801032 16 H 2.954691 3.484311 3.484311 2.954691 3.245203 17 O 3.452766 3.483109 2.491821 2.976420 4.259743 18 C 2.486540 1.557243 2.540423 2.875066 3.331409 19 H 2.771544 2.178103 3.286559 3.288387 3.356182 20 H 3.440970 2.184603 3.289875 3.868970 4.257591 21 C 2.875066 2.540423 1.557243 2.486540 3.882660 22 H 3.868970 3.289875 2.184603 3.440970 4.909154 23 H 3.288387 3.286559 2.178103 2.771544 4.152486 6 7 8 9 10 6 H 0.000000 7 C 3.886329 0.000000 8 H 4.917023 1.097047 0.000000 9 C 3.336622 1.553603 2.212202 0.000000 10 H 4.255178 2.212202 2.375331 1.097047 0.000000 11 H 2.500472 3.487610 4.194287 2.178109 2.499720 12 H 4.296166 2.178109 2.499720 3.487610 4.194287 13 O 4.259744 1.425075 2.040312 2.363243 3.097865 14 C 3.807718 2.307470 3.103676 2.307470 3.103676 15 H 4.801032 3.159127 3.730150 3.159127 3.730149 16 H 3.245203 2.905279 3.866474 2.905279 3.866474 17 O 3.506986 2.363243 3.097866 1.425075 2.040312 18 C 3.882660 2.482301 2.702629 2.929045 3.316677 19 H 4.152486 3.443824 3.690112 3.936329 4.378833 20 H 4.909154 2.696459 2.450890 3.301776 3.399722 21 C 3.331409 2.929045 3.316676 2.482301 2.702629 22 H 4.257591 3.301776 3.399721 2.696459 2.450890 23 H 3.356182 3.936329 4.378833 3.443824 3.690112 11 12 13 14 15 11 H 0.000000 12 H 4.775520 0.000000 13 O 4.311966 2.769187 0.000000 14 C 3.881739 3.881739 1.413493 0.000000 15 H 4.761919 4.761919 2.049619 1.096784 0.000000 16 H 3.996020 3.996020 2.073037 1.099763 1.800015 17 O 2.769187 4.311966 2.287637 1.413493 2.049619 18 C 3.503942 2.201511 3.790645 4.528868 5.524756 19 H 4.180638 2.510991 4.634579 5.384219 6.414332 20 H 4.192041 2.532317 4.043879 4.959661 5.845068 21 C 2.201511 3.503942 4.234227 4.528868 5.524756 22 H 2.532317 4.192041 4.658245 4.959661 5.845068 23 H 2.510991 4.180638 5.179904 5.384219 6.414333 16 17 18 19 20 16 H 0.000000 17 O 2.073037 0.000000 18 C 4.764970 4.234227 0.000000 19 H 5.461316 5.179904 1.094117 0.000000 20 H 5.387282 4.658246 1.097442 1.759823 0.000000 21 C 4.764970 3.790645 1.556052 2.199450 2.200212 22 H 5.387282 4.043879 2.200212 2.926541 2.337039 23 H 5.461317 4.634579 2.199450 2.339569 2.926541 21 22 23 21 C 0.000000 22 H 1.097442 0.000000 23 H 1.094117 1.759823 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 -0.632217 0.669361 1.479911 2 6 0 -0.731393 1.294541 0.107783 3 6 0 -0.731394 -1.294541 0.107783 4 6 0 -0.632218 -0.669362 1.479911 5 1 0 -0.566518 1.277838 2.377844 6 1 0 -0.566518 -1.277839 2.377843 7 6 0 0.440355 0.776802 -0.763528 8 1 0 0.349254 1.187666 -1.776644 9 6 0 0.440355 -0.776802 -0.763528 10 1 0 0.349254 -1.187665 -1.776645 11 1 0 -0.712486 -2.387760 0.141970 12 1 0 -0.712486 2.387760 0.141971 13 8 0 1.726683 1.143818 -0.272104 14 6 0 2.344757 0.000000 0.282535 15 1 0 3.405157 0.000000 0.002378 16 1 0 2.243838 0.000000 1.377657 17 8 0 1.726683 -1.143818 -0.272104 18 6 0 -2.034441 0.778026 -0.570660 19 1 0 -2.901521 1.169785 -0.030485 20 1 0 -2.094784 1.168520 -1.594502 21 6 0 -2.034441 -0.778026 -0.570661 22 1 0 -2.094784 -1.168519 -1.594503 23 1 0 -2.901521 -1.169784 -0.030485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407744 1.1622541 1.0592024 ********************************************************************** 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 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61385 -0.59424 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42543 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30905 -0.30234 -0.26191 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13941 0.14529 0.14550 0.16194 0.16359 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22470 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25686 0.28437 0.31688 0.34495 0.41229 Alpha virt. eigenvalues -- 0.41458 0.48268 0.50700 0.52715 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55994 0.56467 0.58144 0.59635 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63711 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70832 0.73029 0.75258 Alpha virt. eigenvalues -- 0.79420 0.80296 0.81773 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85425 0.85601 0.85729 0.87662 Alpha virt. eigenvalues -- 0.88861 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94838 0.96236 0.96400 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07005 1.10728 1.10839 1.14718 1.17859 Alpha virt. eigenvalues -- 1.19557 1.21597 1.27202 1.28476 1.30088 Alpha virt. eigenvalues -- 1.38524 1.39305 1.47972 1.49595 1.50326 Alpha virt. eigenvalues -- 1.56645 1.61879 1.63613 1.68136 1.70707 Alpha virt. eigenvalues -- 1.70783 1.71252 1.74657 1.74990 1.76173 Alpha virt. eigenvalues -- 1.79892 1.83456 1.85152 1.86530 1.87802 Alpha virt. eigenvalues -- 1.92829 1.95746 1.95931 1.99935 2.01313 Alpha virt. eigenvalues -- 2.02659 2.04311 2.04569 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11797 2.13723 2.21862 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25091 2.28198 2.28514 2.31064 2.36415 Alpha virt. eigenvalues -- 2.41741 2.42062 2.44678 2.45426 2.48373 Alpha virt. eigenvalues -- 2.49437 2.54685 2.58989 2.63039 2.66726 Alpha virt. eigenvalues -- 2.67460 2.69678 2.69991 2.70296 2.74319 Alpha virt. eigenvalues -- 2.81978 2.84353 2.87858 2.88833 2.93722 Alpha virt. eigenvalues -- 2.97036 3.14589 4.02869 4.18227 4.20394 Alpha virt. eigenvalues -- 4.27530 4.29376 4.41840 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72381 4.98116 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 0.00091 0.00003 0.00294 7 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 8 3PY -0.00002 -0.00005 0.00012 -0.00040 -0.00207 9 3PZ -0.00001 -0.00019 -0.00044 -0.00042 -0.00107 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 14 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00007 16 2 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 18 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 19 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 20 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 21 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 22 3PX 0.00018 -0.00030 -0.00020 0.00182 0.00267 23 3PY -0.00005 0.00016 0.00067 -0.00046 -0.00144 24 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 25 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 26 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 27 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 28 4XY -0.00002 0.00003 0.00004 -0.00002 -0.00007 29 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 30 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 31 3 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 32 2S 0.00005 0.00006 0.00017 -0.00021 0.00041 33 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 34 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 36 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 37 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 38 3PY -0.00005 -0.00016 -0.00067 0.00046 -0.00144 39 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 40 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 41 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 42 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 43 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 44 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 47 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 48 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 49 2PY 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 50 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 51 3S -0.00009 0.00025 0.00091 0.00003 -0.00294 52 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 53 3PY -0.00002 0.00005 -0.00012 0.00040 -0.00207 54 3PZ 0.00001 -0.00019 -0.00044 -0.00042 0.00107 55 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 56 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 57 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 58 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 59 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 60 4YZ 0.00000 0.00001 0.00002 0.00003 0.00007 61 5 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 62 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 63 6 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 64 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 65 7 C 1S -0.00001 -0.00001 -0.00018 0.70220 0.70258 66 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 67 2PX -0.00026 0.00020 0.00001 0.00041 0.00029 68 2PY -0.00009 0.00010 0.00016 -0.00008 0.00005 69 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 70 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02516 71 3PX 0.00142 -0.00074 0.00080 0.00035 0.00035 72 3PY 0.00030 -0.00041 -0.00052 -0.00067 0.00479 73 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 74 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 75 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 76 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 77 4XY -0.00006 0.00007 -0.00004 0.00006 -0.00001 78 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 79 4YZ -0.00002 0.00004 -0.00001 -0.00010 0.00002 80 8 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 81 2S 0.00002 0.00010 0.00025 0.00155 0.00120 82 9 C 1S 0.00001 -0.00001 -0.00018 0.70224 -0.70254 83 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 84 2PX 0.00026 0.00020 0.00001 0.00041 -0.00029 85 2PY -0.00009 -0.00010 -0.00016 0.00008 0.00005 86 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 87 3S -0.00157 -0.00120 0.00121 -0.01053 0.02516 88 3PX -0.00142 -0.00074 0.00080 0.00035 -0.00035 89 3PY 0.00030 0.00041 0.00052 0.00067 0.00479 90 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 91 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 92 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 93 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 94 4XY -0.00006 -0.00007 0.00004 -0.00006 -0.00001 95 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 96 4YZ -0.00002 -0.00004 0.00001 0.00010 0.00002 97 10 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 98 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 99 11 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 100 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 101 12 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 102 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 103 13 O 1S -0.70084 0.70304 -0.00008 -0.00006 -0.00017 104 2S -0.01811 0.01824 -0.00003 -0.00006 -0.00059 105 2PX 0.00024 -0.00023 -0.00010 0.00009 0.00006 106 2PY 0.00059 -0.00056 0.00002 -0.00001 0.00003 107 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 108 3S -0.00953 0.00943 0.00131 0.00086 0.00504 109 3PX 0.00035 -0.00022 0.00064 -0.00051 -0.00128 110 3PY 0.00022 -0.00040 0.00028 0.00047 -0.00055 111 3PZ 0.00006 -0.00009 0.00026 -0.00028 0.00009 112 4XX 0.00584 -0.00584 -0.00019 -0.00036 -0.00057 113 4YY 0.00583 -0.00593 -0.00050 -0.00002 -0.00045 114 4ZZ 0.00582 -0.00583 0.00001 -0.00012 -0.00035 115 4XY -0.00001 0.00000 0.00017 -0.00009 -0.00012 116 4XZ 0.00000 -0.00004 -0.00016 -0.00021 -0.00028 117 4YZ -0.00002 0.00002 0.00022 0.00000 -0.00009 118 14 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 119 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 120 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 121 2PY -0.00044 0.00000 0.00000 0.00000 -0.00016 122 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 123 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 124 3PX 0.00000 0.00061 0.00077 -0.00182 0.00000 125 3PY 0.00122 0.00000 0.00000 0.00000 -0.00006 126 3PZ 0.00000 0.00072 -0.00013 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-0.000193 -0.037270 -0.003933 0.606814 0.000001 12 H -0.037270 -0.003933 0.005481 -0.000193 0.000001 0.606814 13 O 0.246268 -0.041642 -0.036354 0.002297 -0.000065 0.000431 14 C -0.059580 0.006306 -0.059580 0.006306 -0.000365 -0.000365 15 H 0.003248 0.000261 0.003248 0.000261 -0.000004 -0.000004 16 H 0.001240 -0.000527 0.001240 -0.000527 0.000090 0.000090 17 O -0.036354 0.002297 0.246268 -0.041642 0.000431 -0.000065 18 C -0.033788 0.000160 -0.016253 0.000491 0.005288 -0.036563 19 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 20 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001859 21 C -0.016253 0.000491 -0.033788 0.000160 -0.036563 0.005288 22 H 0.001435 -0.000441 -0.005205 0.006535 -0.001859 -0.000157 23 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 13 14 15 16 17 18 1 C 0.005344 0.001176 0.000367 0.001422 -0.000937 -0.029882 2 C -0.049857 0.000411 -0.000444 0.002646 0.000024 0.327557 3 C 0.000024 0.000411 -0.000444 0.002646 -0.049857 -0.043915 4 C -0.000937 0.001176 0.000367 0.001422 0.005344 -0.030767 5 H 0.000133 -0.000082 -0.000003 0.000312 -0.000027 0.003025 6 H -0.000027 -0.000082 -0.000003 0.000312 0.000133 -0.000116 7 C 0.246268 -0.059580 0.003248 0.001240 -0.036354 -0.033788 8 H -0.041642 0.006306 0.000261 -0.000527 0.002297 0.000160 9 C -0.036354 -0.059580 0.003248 0.001240 0.246268 -0.016253 10 H 0.002297 0.006306 0.000261 -0.000527 -0.041642 0.000491 11 H -0.000065 -0.000365 -0.000004 0.000090 0.000431 0.005288 12 H 0.000431 -0.000365 -0.000004 0.000090 -0.000065 -0.036563 13 O 8.247657 0.264806 -0.034086 -0.049628 -0.048659 0.002811 14 C 0.264806 4.639501 0.364974 0.358842 0.264806 -0.000047 15 H -0.034086 0.364974 0.627443 -0.069900 -0.034086 0.000014 16 H -0.049628 0.358842 -0.069900 0.673693 -0.049628 -0.000086 17 O -0.048659 0.264806 -0.034086 -0.049628 8.247657 0.000215 18 C 0.002811 -0.000047 0.000014 -0.000086 0.000215 5.111678 19 H -0.000061 0.000002 0.000000 0.000001 0.000001 0.367226 20 H 0.000069 -0.000008 0.000000 -0.000003 0.000001 0.360617 21 C 0.000215 -0.000047 0.000014 -0.000086 0.002811 0.351536 22 H 0.000001 -0.000008 0.000000 -0.000003 0.000069 -0.032472 23 H 0.000001 0.000002 0.000000 0.000001 -0.000061 -0.030264 19 20 21 22 23 1 C -0.004543 0.005205 -0.030767 0.000968 0.002200 2 C -0.025572 -0.036322 -0.043915 0.001132 0.001518 3 C 0.001518 0.001132 0.327557 -0.036322 -0.025572 4 C 0.002200 0.000968 -0.029882 0.005205 -0.004543 5 H 0.000506 -0.000170 -0.000116 0.000018 -0.000009 6 H -0.000009 0.000018 0.003025 -0.000170 0.000506 7 C 0.003783 -0.005205 -0.016253 0.001435 0.000220 8 H -0.000230 0.006535 0.000491 -0.000441 0.000020 9 C 0.000220 0.001435 -0.033788 -0.005205 0.003783 10 H 0.000020 -0.000441 0.000160 0.006535 -0.000230 11 H -0.000133 -0.000157 -0.036563 -0.001859 -0.002562 12 H -0.002562 -0.001859 0.005288 -0.000157 -0.000133 13 O -0.000061 0.000069 0.000215 0.000001 0.000001 14 C 0.000002 -0.000008 -0.000047 -0.000008 0.000002 15 H 0.000000 0.000000 0.000014 0.000000 0.000000 16 H 0.000001 -0.000003 -0.000086 -0.000003 0.000001 17 O 0.000001 0.000001 0.002811 0.000069 -0.000061 18 C 0.367226 0.360617 0.351536 -0.032472 -0.030264 19 H 0.583373 -0.036780 -0.030264 0.004278 -0.009859 20 H -0.036780 0.605970 -0.032472 -0.008681 0.004278 21 C -0.030264 -0.032472 5.111678 0.360617 0.367226 22 H 0.004278 -0.008681 0.360617 0.605970 -0.036780 23 H -0.009859 0.004278 0.367226 -0.036780 0.583373 Mulliken charges: 1 1 C -0.113994 2 C -0.147983 3 C -0.147983 4 C -0.113994 5 H 0.131079 6 H 0.131079 7 C 0.129740 8 H 0.133409 9 C 0.129740 10 H 0.133409 11 H 0.131875 12 H 0.131875 13 O -0.508741 14 C 0.211445 15 H 0.138778 16 H 0.126430 17 O -0.508741 18 C -0.276466 19 H 0.146886 20 H 0.135869 21 C -0.276466 22 H 0.135869 23 H 0.146886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017085 2 C -0.016108 3 C -0.016108 4 C 0.017084 7 C 0.263149 9 C 0.263149 13 O -0.508741 14 C 0.476653 17 O -0.508741 18 C 0.006289 21 C 0.006289 Electronic spatial extent (au): = 1343.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6759 Y= 0.0000 Z= 0.0873 Tot= 1.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8805 YY= -66.7227 ZZ= -62.1818 XY= 0.0000 XZ= 1.9472 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9522 YY= -1.7943 ZZ= 2.7465 XY= 0.0000 XZ= 1.9472 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3690 YYY= 0.0000 ZZZ= -1.2839 XYY= -6.8175 XXY= 0.0000 XXZ= 3.2822 XZZ= 5.0447 YZZ= 0.0000 YYZ= 1.6170 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7647 YYYY= -445.5930 ZZZZ= -349.6561 XXXY= 0.0000 XXXZ= 5.4093 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3184 ZZZY= 0.0000 XXYY= -250.0613 XXZZ= -222.8247 YYZZ= -128.5660 XXYZ= 0.0000 YYXZ= -0.8291 ZZXY= 0.0000 N-N= 6.749045413647D+02 E-N=-2.515049586191D+03 KE= 4.960199767494D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147998 29.025981 2 O -19.147994 29.025869 3 O -10.270332 15.888441 4 O -10.237730 15.886679 5 O -10.237544 15.894771 6 O -10.192323 15.894563 7 O -10.192296 15.885559 8 O -10.188889 15.882879 9 O -10.188709 15.889439 10 O -10.182190 15.875087 11 O -10.181339 15.888672 12 O -1.078989 2.271068 13 O -0.988616 2.734648 14 O -0.863268 1.364133 15 O -0.751962 1.611654 16 O -0.750892 1.498668 17 O -0.742103 1.487888 18 O -0.639406 1.697289 19 O -0.613850 1.655381 20 O -0.594244 1.496183 21 O -0.592828 1.385390 22 O -0.528681 1.004314 23 O -0.499171 1.573325 24 O -0.497083 1.188424 25 O -0.482783 1.455010 26 O -0.463441 1.149632 27 O -0.438171 1.470923 28 O -0.425426 1.185462 29 O -0.410126 1.247983 30 O -0.400071 1.349254 31 O -0.392427 1.552764 32 O -0.380532 1.272479 33 O -0.377136 1.418409 34 O -0.348731 1.567407 35 O -0.344946 1.573799 36 O -0.325559 2.237709 37 O -0.309050 1.459763 38 O -0.302342 1.579860 39 O -0.261912 1.611761 40 O -0.257654 2.138159 41 O -0.232193 1.733311 42 V 0.017482 1.384874 43 V 0.076168 0.907096 44 V 0.097365 1.289540 45 V 0.116763 0.925691 46 V 0.126808 1.647619 47 V 0.139414 1.037155 48 V 0.145285 1.227434 49 V 0.145503 1.325933 50 V 0.161936 1.279476 51 V 0.163586 1.436987 52 V 0.165183 1.462357 53 V 0.184123 1.231081 54 V 0.185453 1.244253 55 V 0.195123 1.330597 56 V 0.206794 1.718758 57 V 0.211622 1.643909 58 V 0.224696 1.678503 59 V 0.228391 1.345015 60 V 0.238389 2.263404 61 V 0.239821 1.342452 62 V 0.256862 1.672028 63 V 0.284374 1.908971 64 V 0.316882 2.133841 65 V 0.344948 1.940916 66 V 0.412293 2.091655 67 V 0.414575 2.299324 68 V 0.482677 1.591803 69 V 0.507002 2.120443 70 V 0.527150 1.955582 71 V 0.535600 1.883986 72 V 0.540819 2.627144 73 V 0.559943 2.118045 74 V 0.564669 2.335899 75 V 0.581439 1.864843 76 V 0.596352 2.428322 77 V 0.607651 2.275571 78 V 0.616774 2.488633 79 V 0.637114 2.072674 80 V 0.638983 2.727333 81 V 0.655242 2.555871 82 V 0.686237 2.595841 83 V 0.686541 2.258270 84 V 0.708320 2.306649 85 V 0.730288 2.110526 86 V 0.752580 2.250230 87 V 0.794200 2.417599 88 V 0.802965 2.483031 89 V 0.817733 2.356002 90 V 0.825677 2.815848 91 V 0.838847 2.570312 92 V 0.841873 2.706074 93 V 0.854250 2.521621 94 V 0.856011 2.397091 95 V 0.857287 2.699807 96 V 0.876621 2.743664 97 V 0.888614 2.396596 98 V 0.889517 2.818878 99 V 0.899351 2.612381 100 V 0.919011 2.545548 101 V 0.931546 2.697167 102 V 0.948381 2.792726 103 V 0.962361 2.762706 104 V 0.963996 2.503823 105 V 0.977211 2.597661 106 V 1.008659 2.595918 107 V 1.070052 2.655722 108 V 1.107284 2.603960 109 V 1.108395 2.749728 110 V 1.147185 2.600433 111 V 1.178591 2.470557 112 V 1.195568 2.770000 113 V 1.215969 2.252910 114 V 1.272024 2.385701 115 V 1.284763 2.421333 116 V 1.300882 2.671028 117 V 1.385235 2.960435 118 V 1.393055 2.854291 119 V 1.479716 2.625861 120 V 1.495949 2.645319 121 V 1.503255 2.698759 122 V 1.566450 2.836090 123 V 1.618788 2.806216 124 V 1.636134 2.820427 125 V 1.681360 2.894369 126 V 1.707070 3.007395 127 V 1.707829 2.953053 128 V 1.712524 3.023337 129 V 1.746568 3.099209 130 V 1.749903 3.004474 131 V 1.761730 3.038175 132 V 1.798917 3.075236 133 V 1.834563 3.160278 134 V 1.851517 3.052985 135 V 1.865297 3.147613 136 V 1.878024 3.566750 137 V 1.928291 3.416748 138 V 1.957461 3.268099 139 V 1.959314 3.422269 140 V 1.999351 3.446629 141 V 2.013133 3.953230 142 V 2.026592 3.614358 143 V 2.043108 3.411247 144 V 2.045694 3.627914 145 V 2.059906 3.704421 146 V 2.110506 3.472659 147 V 2.117974 3.452109 148 V 2.137227 3.626168 149 V 2.218622 3.816834 150 V 2.222319 3.630803 151 V 2.245380 3.723311 152 V 2.250909 3.950040 153 V 2.281981 3.635785 154 V 2.285141 3.655768 155 V 2.310638 3.675894 156 V 2.364155 3.797254 157 V 2.417413 3.755017 158 V 2.420620 3.906993 159 V 2.446778 3.920804 160 V 2.454261 3.866071 161 V 2.483733 3.935948 162 V 2.494368 3.967440 163 V 2.546848 4.033899 164 V 2.589893 4.107124 165 V 2.630394 4.335076 166 V 2.667259 4.166529 167 V 2.674601 4.225402 168 V 2.696780 4.184036 169 V 2.699911 4.172485 170 V 2.702963 4.205344 171 V 2.743190 4.380232 172 V 2.819783 4.336421 173 V 2.843532 4.520627 174 V 2.878582 4.677361 175 V 2.888331 4.567116 176 V 2.937216 4.677358 177 V 2.970355 4.504434 178 V 3.145887 5.105380 179 V 4.028691 10.807946 180 V 4.182270 10.211166 181 V 4.203938 10.679580 182 V 4.275304 10.184734 183 V 4.293757 10.399081 184 V 4.418404 10.691482 185 V 4.422057 10.511187 186 V 4.564728 10.565213 187 V 4.570094 10.684305 188 V 4.723809 11.154758 189 V 4.981159 11.892819 Total kinetic energy from orbitals= 4.960199767494D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C9H12O2|VL915|20-F eb-2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral =grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.3443197 87,-0.4811902678,0.0174271216|C,0.2392040598,0.143980935,-1.3542624226 |C,0.2392098907,-2.4451010086,-1.3542475401|C,0.3443227827,-1.81991364 95,0.0174347675|H,0.4139043162,0.1272914156,0.9150632317|H,0.413909907 7,-2.4283846653,0.9150778705|C,1.4071718015,-0.3737608324,-2.230634578 4|H,1.3116848322,0.0370971546,-3.2433493232|C,1.4071753764,-1.92736403 42,-2.2306255353|H,1.3116905529,-2.3382342282,-3.2433355292|H,0.258267 4265,-3.5383197514,-1.320136247|H,0.2582566691,1.2372001842,-1.3201635 923|O,2.6956135757,-0.006738153,-1.7447853067|C,3.3160856216,-1.150551 9566,-1.1928198448|H,4.3752628424,-1.1505512133,-1.4775642142|H,3.2199 07498,-1.1505456455,-0.0972709308|O,2.6956187612,-2.294375092,-1.74477 17253|C,-1.0667665209,-0.3725408608,-2.0270562642|H,-1.9315008793,0.01 92187063,-1.4831350628|H,-1.1315413169,0.0179468018,-3.05062993|C,-1.0 667629835,-1.92859281,-2.0270474086|H,-1.1315359346,-2.319092326,-3.05 0616665|H,-1.9314956066,-2.3203501475,-1.4831218709||Version=EM64W-G09 RevD.01|State=1-A|HF=-500.5857097|RMSD=2.803e-009|RMSF=1.850e-006|Dipo le=-0.6592136,-0.000001,0.0371992|Quadrupole=-0.6953392,-1.3340498,2.0 29389,0.0000099,1.4595138,0.0000241|PG=C01 [X(C9H12O2)]||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 16 minutes 51.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:39:42 2018. 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=1,24=100,25=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=3,18=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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\prodcut endo\endo b3lyp minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.344319787,-0.4811902678,0.0174271216 C,0,0.2392040598,0.143980935,-1.3542624226 C,0,0.2392098907,-2.4451010086,-1.3542475401 C,0,0.3443227827,-1.8199136495,0.0174347675 H,0,0.4139043162,0.1272914156,0.9150632317 H,0,0.4139099077,-2.4283846653,0.9150778705 C,0,1.4071718015,-0.3737608324,-2.2306345784 H,0,1.3116848322,0.0370971546,-3.2433493232 C,0,1.4071753764,-1.9273640342,-2.2306255353 H,0,1.3116905529,-2.3382342282,-3.2433355292 H,0,0.2582674265,-3.5383197514,-1.320136247 H,0,0.2582566691,1.2372001842,-1.3201635923 O,0,2.6956135757,-0.006738153,-1.7447853067 C,0,3.3160856216,-1.1505519566,-1.1928198448 H,0,4.3752628424,-1.1505512133,-1.4775642142 H,0,3.219907498,-1.1505456455,-0.0972709308 O,0,2.6956187612,-2.294375092,-1.7447717253 C,0,-1.0667665209,-0.3725408608,-2.0270562642 H,0,-1.9315008793,0.0192187063,-1.4831350628 H,0,-1.1315413169,0.0179468018,-3.05062993 C,0,-1.0667629835,-1.92859281,-2.0270474086 H,0,-1.1315359346,-2.319092326,-3.050616665 H,0,-1.9314956066,-2.3203501475,-1.4831218709 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.5572 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5111 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,21) 1.5572 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.097 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5536 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.4251 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.097 calculate D2E/DX2 analytically ! ! R16 R(9,17) 1.4251 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4135 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0998 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0974 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5561 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0974 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.439 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5087 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0522 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8312 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5785 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 108.2579 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7839 calculate D2E/DX2 analytically ! ! A8 A(7,2,18) 106.0813 calculate D2E/DX2 analytically ! ! A9 A(12,2,18) 111.0727 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8312 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5785 calculate D2E/DX2 analytically ! ! A12 A(4,3,21) 108.2579 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7839 calculate D2E/DX2 analytically ! ! A14 A(9,3,21) 106.0813 calculate D2E/DX2 analytically ! ! A15 A(11,3,21) 111.0727 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.439 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0522 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5087 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3544 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5229 calculate D2E/DX2 analytically ! ! A21 A(2,7,13) 113.746 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9945 calculate D2E/DX2 analytically ! ! A23 A(8,7,13) 107.2752 calculate D2E/DX2 analytically ! ! A24 A(9,7,13) 104.9243 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5229 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3544 calculate D2E/DX2 analytically ! ! A27 A(3,9,17) 113.7459 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9945 calculate D2E/DX2 analytically ! ! A29 A(7,9,17) 104.9243 calculate D2E/DX2 analytically ! ! A30 A(10,9,17) 107.2752 calculate D2E/DX2 analytically ! ! A31 A(7,13,14) 108.7597 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 108.8161 calculate D2E/DX2 analytically ! ! A33 A(13,14,16) 110.5245 calculate D2E/DX2 analytically ! ! A34 A(13,14,17) 108.0385 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 110.0645 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 108.8161 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 110.5245 calculate D2E/DX2 analytically ! ! A38 A(9,17,14) 108.7597 calculate D2E/DX2 analytically ! ! A39 A(2,18,19) 109.2247 calculate D2E/DX2 analytically ! ! A40 A(2,18,20) 109.5385 calculate D2E/DX2 analytically ! ! A41 A(2,18,21) 109.3711 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.8351 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.981 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.8438 calculate D2E/DX2 analytically ! ! A45 A(3,21,18) 109.3711 calculate D2E/DX2 analytically ! ! A46 A(3,21,22) 109.5385 calculate D2E/DX2 analytically ! ! A47 A(3,21,23) 109.2247 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.8438 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.981 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.8351 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1247 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.07 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) 57.7534 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.826 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8807 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) -122.2958 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9493 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9493 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.291 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2177 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,13) -62.8156 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.0823 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8445 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,13) 60.8111 calculate D2E/DX2 analytically ! ! D17 D(18,2,7,8) 61.0079 calculate D2E/DX2 analytically ! ! D18 D(18,2,7,9) -62.0653 calculate D2E/DX2 analytically ! ! D19 D(18,2,7,13) -179.0987 calculate D2E/DX2 analytically ! ! D20 D(1,2,18,19) 66.9344 calculate D2E/DX2 analytically ! ! D21 D(1,2,18,20) -176.3722 calculate D2E/DX2 analytically ! ! D22 D(1,2,18,21) -54.7047 calculate D2E/DX2 analytically ! ! D23 D(7,2,18,19) -176.3964 calculate D2E/DX2 analytically ! ! D24 D(7,2,18,20) -59.703 calculate D2E/DX2 analytically ! ! D25 D(7,2,18,21) 61.9645 calculate D2E/DX2 analytically ! ! D26 D(12,2,18,19) -57.1489 calculate D2E/DX2 analytically ! ! D27 D(12,2,18,20) 59.5445 calculate D2E/DX2 analytically ! ! D28 D(12,2,18,21) -178.788 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1247 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.826 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.07 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8807 calculate D2E/DX2 analytically ! ! D33 D(21,3,4,1) -57.7534 calculate D2E/DX2 analytically ! ! D34 D(21,3,4,6) 122.2958 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2178 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.291 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,17) 62.8156 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8445 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0823 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,17) -60.8112 calculate D2E/DX2 analytically ! ! D41 D(21,3,9,7) 62.0653 calculate D2E/DX2 analytically ! ! D42 D(21,3,9,10) -61.0079 calculate D2E/DX2 analytically ! ! D43 D(21,3,9,17) 179.0986 calculate D2E/DX2 analytically ! ! D44 D(4,3,21,18) 54.7047 calculate D2E/DX2 analytically ! ! D45 D(4,3,21,22) 176.3722 calculate D2E/DX2 analytically ! ! D46 D(4,3,21,23) -66.9344 calculate D2E/DX2 analytically ! ! D47 D(9,3,21,18) -61.9645 calculate D2E/DX2 analytically ! ! D48 D(9,3,21,22) 59.703 calculate D2E/DX2 analytically ! ! D49 D(9,3,21,23) 176.3964 calculate D2E/DX2 analytically ! ! D50 D(11,3,21,18) 178.788 calculate D2E/DX2 analytically ! ! D51 D(11,3,21,22) -59.5445 calculate D2E/DX2 analytically ! ! D52 D(11,3,21,23) 57.1489 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.4961 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,17) -122.4569 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.4961 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,17) 116.047 calculate D2E/DX2 analytically ! ! D59 D(13,7,9,3) 122.4569 calculate D2E/DX2 analytically ! ! D60 D(13,7,9,10) -116.047 calculate D2E/DX2 analytically ! ! D61 D(13,7,9,17) 0.0 calculate D2E/DX2 analytically ! ! D62 D(2,7,13,14) 106.8312 calculate D2E/DX2 analytically ! ! D63 D(8,7,13,14) -132.1059 calculate D2E/DX2 analytically ! ! D64 D(9,7,13,14) -12.8447 calculate D2E/DX2 analytically ! ! D65 D(3,9,17,14) -106.8312 calculate D2E/DX2 analytically ! ! D66 D(7,9,17,14) 12.8447 calculate D2E/DX2 analytically ! ! D67 D(10,9,17,14) 132.1059 calculate D2E/DX2 analytically ! ! D68 D(7,13,14,15) 139.4363 calculate D2E/DX2 analytically ! ! D69 D(7,13,14,16) -99.5944 calculate D2E/DX2 analytically ! ! D70 D(7,13,14,17) 21.446 calculate D2E/DX2 analytically ! ! D71 D(13,14,17,9) -21.446 calculate D2E/DX2 analytically ! ! D72 D(15,14,17,9) -139.4363 calculate D2E/DX2 analytically ! ! D73 D(16,14,17,9) 99.5944 calculate D2E/DX2 analytically ! ! D74 D(2,18,21,3) 0.0 calculate D2E/DX2 analytically ! ! D75 D(2,18,21,22) -120.8771 calculate D2E/DX2 analytically ! ! D76 D(2,18,21,23) 120.5737 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,3) -120.5737 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 118.5492 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) 0.0 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,3) 120.8771 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) -118.5492 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 0.344320 -0.481190 0.017427 2 6 0 0.239204 0.143981 -1.354262 3 6 0 0.239210 -2.445101 -1.354248 4 6 0 0.344323 -1.819914 0.017435 5 1 0 0.413904 0.127291 0.915063 6 1 0 0.413910 -2.428385 0.915078 7 6 0 1.407172 -0.373761 -2.230635 8 1 0 1.311685 0.037097 -3.243349 9 6 0 1.407175 -1.927364 -2.230626 10 1 0 1.311691 -2.338234 -3.243336 11 1 0 0.258267 -3.538320 -1.320136 12 1 0 0.258257 1.237200 -1.320164 13 8 0 2.695614 -0.006738 -1.744785 14 6 0 3.316086 -1.150552 -1.192820 15 1 0 4.375263 -1.150551 -1.477564 16 1 0 3.219907 -1.150546 -0.097271 17 8 0 2.695619 -2.294375 -1.744772 18 6 0 -1.066767 -0.372541 -2.027056 19 1 0 -1.931501 0.019219 -1.483135 20 1 0 -1.131541 0.017947 -3.050630 21 6 0 -1.066763 -1.928593 -2.027047 22 1 0 -1.131536 -2.319092 -3.050617 23 1 0 -1.931496 -2.320350 -1.483122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511099 0.000000 3 C 2.397808 2.589082 0.000000 4 C 1.338723 2.397808 1.511099 0.000000 5 H 1.086666 2.276101 3.434748 2.145271 0.000000 6 H 2.145271 3.434748 2.276101 1.086666 2.555676 7 C 2.488971 1.549269 2.534293 2.876599 3.336622 8 H 3.440506 2.174923 3.298517 3.875176 4.255178 9 C 2.876599 2.534293 1.549269 2.488971 3.886329 10 H 3.875176 3.298517 2.174923 3.440506 4.917023 11 H 3.338042 3.682508 1.093917 2.179317 4.296166 12 H 2.179317 1.093917 3.682508 3.338042 2.500472 13 O 2.976421 2.491821 3.483110 3.452766 3.506987 14 C 3.277825 3.342017 3.342017 3.277825 3.807717 15 H 4.351040 4.335666 4.335666 4.351040 4.801032 16 H 2.954691 3.484311 3.484311 2.954691 3.245203 17 O 3.452766 3.483109 2.491821 2.976420 4.259743 18 C 2.486540 1.557243 2.540423 2.875066 3.331409 19 H 2.771544 2.178103 3.286559 3.288387 3.356182 20 H 3.440970 2.184603 3.289875 3.868970 4.257591 21 C 2.875066 2.540423 1.557243 2.486540 3.882660 22 H 3.868970 3.289875 2.184603 3.440970 4.909154 23 H 3.288387 3.286559 2.178103 2.771544 4.152486 6 7 8 9 10 6 H 0.000000 7 C 3.886329 0.000000 8 H 4.917023 1.097047 0.000000 9 C 3.336622 1.553603 2.212202 0.000000 10 H 4.255178 2.212202 2.375331 1.097047 0.000000 11 H 2.500472 3.487610 4.194287 2.178109 2.499720 12 H 4.296166 2.178109 2.499720 3.487610 4.194287 13 O 4.259744 1.425075 2.040312 2.363243 3.097865 14 C 3.807718 2.307470 3.103676 2.307470 3.103676 15 H 4.801032 3.159127 3.730150 3.159127 3.730149 16 H 3.245203 2.905279 3.866474 2.905279 3.866474 17 O 3.506986 2.363243 3.097866 1.425075 2.040312 18 C 3.882660 2.482301 2.702629 2.929045 3.316677 19 H 4.152486 3.443824 3.690112 3.936329 4.378833 20 H 4.909154 2.696459 2.450890 3.301776 3.399722 21 C 3.331409 2.929045 3.316676 2.482301 2.702629 22 H 4.257591 3.301776 3.399721 2.696459 2.450890 23 H 3.356182 3.936329 4.378833 3.443824 3.690112 11 12 13 14 15 11 H 0.000000 12 H 4.775520 0.000000 13 O 4.311966 2.769187 0.000000 14 C 3.881739 3.881739 1.413493 0.000000 15 H 4.761919 4.761919 2.049619 1.096784 0.000000 16 H 3.996020 3.996020 2.073037 1.099763 1.800015 17 O 2.769187 4.311966 2.287637 1.413493 2.049619 18 C 3.503942 2.201511 3.790645 4.528868 5.524756 19 H 4.180638 2.510991 4.634579 5.384219 6.414332 20 H 4.192041 2.532317 4.043879 4.959661 5.845068 21 C 2.201511 3.503942 4.234227 4.528868 5.524756 22 H 2.532317 4.192041 4.658245 4.959661 5.845068 23 H 2.510991 4.180638 5.179904 5.384219 6.414333 16 17 18 19 20 16 H 0.000000 17 O 2.073037 0.000000 18 C 4.764970 4.234227 0.000000 19 H 5.461316 5.179904 1.094117 0.000000 20 H 5.387282 4.658246 1.097442 1.759823 0.000000 21 C 4.764970 3.790645 1.556052 2.199450 2.200212 22 H 5.387282 4.043879 2.200212 2.926541 2.337039 23 H 5.461317 4.634579 2.199450 2.339569 2.926541 21 22 23 21 C 0.000000 22 H 1.097442 0.000000 23 H 1.094117 1.759823 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 -0.632217 0.669361 1.479911 2 6 0 -0.731393 1.294541 0.107783 3 6 0 -0.731394 -1.294541 0.107783 4 6 0 -0.632218 -0.669362 1.479911 5 1 0 -0.566518 1.277838 2.377844 6 1 0 -0.566518 -1.277839 2.377843 7 6 0 0.440355 0.776802 -0.763528 8 1 0 0.349254 1.187666 -1.776644 9 6 0 0.440355 -0.776802 -0.763528 10 1 0 0.349254 -1.187665 -1.776645 11 1 0 -0.712486 -2.387760 0.141970 12 1 0 -0.712486 2.387760 0.141971 13 8 0 1.726683 1.143818 -0.272104 14 6 0 2.344757 0.000000 0.282535 15 1 0 3.405157 0.000000 0.002378 16 1 0 2.243838 0.000000 1.377657 17 8 0 1.726683 -1.143818 -0.272104 18 6 0 -2.034441 0.778026 -0.570660 19 1 0 -2.901521 1.169785 -0.030485 20 1 0 -2.094784 1.168520 -1.594502 21 6 0 -2.034441 -0.778026 -0.570661 22 1 0 -2.094784 -1.168519 -1.594503 23 1 0 -2.901521 -1.169784 -0.030485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407744 1.1622541 1.0592024 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194717922593 1.264909644962 2.796626910563 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.194717922593 1.264909644962 2.796626910563 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.194717922593 1.264909644962 2.796626910563 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194717922593 1.264909644962 2.796626910563 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.382133392963 2.446327874425 0.203680843762 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.382133392963 2.446327874425 0.203680843762 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.382133392963 2.446327874425 0.203680843762 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.382133392963 2.446327874425 0.203680843762 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382133733337 -2.446327934780 0.203679882233 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.382133733337 -2.446327934780 0.203679882233 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.382133733337 -2.446327934780 0.203679882233 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382133733337 -2.446327934780 0.203679882233 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.194718134788 -1.264910914195 2.796626320128 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.194718134788 -1.264910914195 2.796626320128 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.194718134788 -1.264910914195 2.796626320128 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.194718134788 -1.264910914195 2.796626320128 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.070563127886 2.414762994711 4.493473456525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.070563127886 2.414762994711 4.493473456525 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.070563773814 -2.414764882736 4.493472408403 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -1.070563773814 -2.414764882736 4.493472408403 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.832151234331 1.467942444668 -1.442859306580 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 0.832151234331 1.467942444668 -1.442859306580 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 0.832151234331 1.467942444668 -1.442859306580 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.832151234331 1.467942444668 -1.442859306580 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.659994103215 2.244363314817 -3.357371320697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.659994103215 2.244363314817 -3.357371320697 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.832151172787 -1.467942125894 -1.442859669930 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 0.832151172787 -1.467942125894 -1.442859669930 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 0.832151172787 -1.467942125894 -1.442859669930 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.832151172787 -1.467942125894 -1.442859669930 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.659994491248 -2.244362473526 -3.357371934930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.659994491248 -2.244362473526 -3.357371934930 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.346404309506 -4.512212428746 0.268283862573 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.346404309506 -4.512212428746 0.268283862573 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.346403686788 4.512212391876 0.268285834787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.346403686788 4.512212391876 0.268285834787 0.1612777588D+00 0.1000000000D+01 Atom O13 Shell 37 S 6 bf 103 - 103 3.262958050019 2.161503680789 -0.514202754837 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O13 Shell 38 SP 3 bf 104 - 107 3.262958050019 2.161503680789 -0.514202754837 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O13 Shell 39 SP 1 bf 108 - 111 3.262958050019 2.161503680789 -0.514202754837 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 40 D 1 bf 112 - 117 3.262958050019 2.161503680789 -0.514202754837 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 4.430949476447 -0.000000078667 0.533913383688 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 4.430949476447 -0.000000078667 0.533913383688 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 4.430949476447 -0.000000078667 0.533913383688 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 4.430949476447 -0.000000078667 0.533913383688 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 6.434814698816 -0.000000124193 0.004493210035 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 6.434814698816 -0.000000124193 0.004493210035 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 4.240239697339 -0.000000036944 2.603394702133 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 4.240239697339 -0.000000036944 2.603394702133 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 3.262957808834 -2.161503625621 -0.514202788482 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 3.262957808834 -2.161503625621 -0.514202788482 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 3.262957808834 -2.161503625621 -0.514202788482 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 3.262957808834 -2.161503625621 -0.514202788482 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.844536056166 1.470256428230 -1.078391498839 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.844536056166 1.470256428230 -1.078391498839 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.844536056166 1.470256428230 -1.078391498839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.844536056166 1.470256428230 -1.078391498839 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -5.483079228776 2.210572405262 -0.057607805138 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -5.483079228776 2.210572405262 -0.057607805138 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 -3.958567401119 2.208182951135 -3.013172723183 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 -3.958567401119 2.208182951135 -3.013172723183 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -3.844536197732 -1.470255604301 -1.078392244479 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -3.844536197732 -1.470255604301 -1.078392244479 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -3.844536197732 -1.470255604301 -1.078392244479 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -3.844536197732 -1.470255604301 -1.078392244479 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -3.958567482229 -2.208180962217 -3.013173908945 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -3.958567482229 -2.208180962217 -3.013173908945 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.483079527242 -2.210571997481 -0.057609158281 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.483079527242 -2.210571997481 -0.057609158281 0.1612777588D+00 0.1000000000D+01 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 674.9045413647 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\Exercise 2\prodcut endo\endo b3lyp minimum.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) = -500.585709666 A.U. after 1 cycles NFock= 1 Conv=0.17D-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 9.31D-05. 53 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= 3.38D-13 8.22D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 3.02D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 403 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 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61385 -0.59424 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42543 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30905 -0.30234 -0.26191 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13941 0.14529 0.14550 0.16194 0.16359 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22470 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25686 0.28437 0.31688 0.34495 0.41229 Alpha virt. eigenvalues -- 0.41458 0.48268 0.50700 0.52715 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55994 0.56467 0.58144 0.59635 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63711 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70832 0.73029 0.75258 Alpha virt. eigenvalues -- 0.79420 0.80296 0.81773 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85425 0.85601 0.85729 0.87662 Alpha virt. eigenvalues -- 0.88861 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94838 0.96236 0.96400 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07005 1.10728 1.10839 1.14718 1.17859 Alpha virt. eigenvalues -- 1.19557 1.21597 1.27202 1.28476 1.30088 Alpha virt. eigenvalues -- 1.38524 1.39305 1.47972 1.49595 1.50326 Alpha virt. eigenvalues -- 1.56645 1.61879 1.63613 1.68136 1.70707 Alpha virt. eigenvalues -- 1.70783 1.71252 1.74657 1.74990 1.76173 Alpha virt. eigenvalues -- 1.79892 1.83456 1.85152 1.86530 1.87802 Alpha virt. eigenvalues -- 1.92829 1.95746 1.95931 1.99935 2.01313 Alpha virt. eigenvalues -- 2.02659 2.04311 2.04569 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11797 2.13723 2.21862 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25091 2.28198 2.28514 2.31064 2.36415 Alpha virt. eigenvalues -- 2.41741 2.42062 2.44678 2.45426 2.48373 Alpha virt. eigenvalues -- 2.49437 2.54685 2.58989 2.63039 2.66726 Alpha virt. eigenvalues -- 2.67460 2.69678 2.69991 2.70296 2.74319 Alpha virt. eigenvalues -- 2.81978 2.84353 2.87858 2.88833 2.93722 Alpha virt. eigenvalues -- 2.97036 3.14589 4.02869 4.18227 4.20394 Alpha virt. eigenvalues -- 4.27530 4.29376 4.41840 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72381 4.98116 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 7 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 8 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 9 3PZ 0.00001 -0.00019 -0.00044 -0.00042 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 14 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 16 2 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 17 2S 0.00005 0.00006 0.00017 -0.00021 0.00041 18 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 19 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 20 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 21 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 22 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 23 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 24 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 25 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 26 4YY 0.00003 0.00001 0.00001 -0.00011 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populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76838 5 2PZ 0.71950 6 3S 0.52503 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20271 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00778 13 4XY 0.00574 14 4XZ 0.00253 15 4YZ 0.01428 16 2 C 1S 1.99291 17 2S 0.68140 18 2PX 0.68371 19 2PY 0.72318 20 2PZ 0.69256 21 3S 0.58887 22 3PX 0.23184 23 3PY 0.29443 24 3PZ 0.23491 25 4XX -0.00571 26 4YY 0.01097 27 4ZZ -0.00379 28 4XY 0.00546 29 4XZ 0.01077 30 4YZ 0.00647 31 3 C 1S 1.99291 32 2S 0.68140 33 2PX 0.68371 34 2PY 0.72318 35 2PZ 0.69256 36 3S 0.58887 37 3PX 0.23184 38 3PY 0.29443 39 3PZ 0.23491 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99210 47 2S 0.70555 48 2PX 0.57244 49 2PY 0.76838 50 2PZ 0.71950 51 3S 0.52503 52 3PX 0.42257 53 3PY 0.19649 54 3PZ 0.20271 55 4XX -0.02404 56 4YY 0.00293 57 4ZZ 0.00778 58 4XY 0.00574 59 4XZ 0.00253 60 4YZ 0.01428 61 5 H 1S 0.53062 62 2S 0.33830 63 6 H 1S 0.53062 64 2S 0.33830 65 7 C 1S 1.99261 66 2S 0.69757 67 2PX 0.60433 68 2PY 0.70770 69 2PZ 0.71348 70 3S 0.48196 71 3PX 0.13259 72 3PY 0.23484 73 3PZ 0.25930 74 4XX 0.00636 75 4YY -0.00086 76 4ZZ 0.00668 77 4XY 0.01077 78 4XZ 0.01509 79 4YZ 0.00783 80 8 H 1S 0.53916 81 2S 0.32743 82 9 C 1S 1.99261 83 2S 0.69757 84 2PX 0.60433 85 2PY 0.70770 86 2PZ 0.71348 87 3S 0.48196 88 3PX 0.13259 89 3PY 0.23484 90 3PZ 0.25930 91 4XX 0.00636 92 4YY -0.00086 93 4ZZ 0.00668 94 4XY 0.01077 95 4XZ 0.01509 96 4YZ 0.00783 97 10 H 1S 0.53916 98 2S 0.32743 99 11 H 1S 0.53454 100 2S 0.33359 101 12 H 1S 0.53454 102 2S 0.33359 103 13 O 1S 1.99232 104 2S 0.89334 105 2PX 0.87743 106 2PY 0.96181 107 2PZ 1.07863 108 3S 1.01988 109 3PX 0.47567 110 3PY 0.56537 111 3PZ 0.63512 112 4XX 0.00631 113 4YY -0.00268 114 4ZZ -0.01087 115 4XY 0.00775 116 4XZ 0.00335 117 4YZ 0.00528 118 14 C 1S 1.99195 119 2S 0.70944 120 2PX 0.71835 121 2PY 0.53875 122 2PZ 0.73220 123 3S 0.44128 124 3PX 0.23046 125 3PY 0.10517 126 3PZ 0.24310 127 4XX 0.01302 128 4YY 0.00461 129 4ZZ 0.01384 130 4XY 0.01905 131 4XZ 0.00723 132 4YZ 0.02011 133 15 H 1S 0.54208 134 2S 0.31914 135 16 H 1S 0.54248 136 2S 0.33109 137 17 O 1S 1.99232 138 2S 0.89334 139 2PX 0.87743 140 2PY 0.96181 141 2PZ 1.07863 142 3S 1.01988 143 3PX 0.47567 144 3PY 0.56537 145 3PZ 0.63512 146 4XX 0.00631 147 4YY -0.00268 148 4ZZ -0.01087 149 4XY 0.00775 150 4XZ 0.00335 151 4YZ 0.00528 152 18 C 1S 1.99223 153 2S 0.68010 154 2PX 0.69711 155 2PY 0.68296 156 2PZ 0.71299 157 3S 0.59658 158 3PX 0.29640 159 3PY 0.27494 160 3PZ 0.31778 161 4XX 0.00155 162 4YY -0.00242 163 4ZZ 0.00533 164 4XY 0.00710 165 4XZ 0.00687 166 4YZ 0.00696 167 19 H 1S 0.53092 168 2S 0.32220 169 20 H 1S 0.53121 170 2S 0.33292 171 21 C 1S 1.99223 172 2S 0.68010 173 2PX 0.69711 174 2PY 0.68296 175 2PZ 0.71299 176 3S 0.59658 177 3PX 0.29640 178 3PY 0.27494 179 3PZ 0.31778 180 4XX 0.00155 181 4YY -0.00242 182 4ZZ 0.00533 183 4XY 0.00710 184 4XZ 0.00687 185 4YZ 0.00696 186 22 H 1S 0.53121 187 2S 0.33292 188 23 H 1S 0.53092 189 2S 0.32220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941686 0.360491 -0.045469 0.664743 0.367825 -0.047094 2 C 0.360491 5.082367 0.008012 -0.045469 -0.042706 0.005446 3 C -0.045469 0.008012 5.082367 0.360491 0.005446 -0.042706 4 C 0.664743 -0.045469 0.360491 4.941685 -0.047094 0.367825 5 H 0.367825 -0.042706 0.005446 -0.047094 0.592198 -0.006756 6 H -0.047094 0.005446 -0.042706 0.367825 -0.006756 0.592198 7 C -0.026691 0.343237 -0.048105 -0.028431 0.002309 0.000063 8 H 0.005961 -0.064680 0.002839 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048105 0.343237 -0.026691 0.000063 0.002309 10 H 0.000872 0.002839 -0.064680 0.005961 0.000019 -0.000173 11 H 0.006232 0.000148 0.369224 -0.036684 -0.000137 -0.005660 12 H -0.036684 0.369224 0.000148 0.006232 -0.005660 -0.000137 13 O 0.005344 -0.049857 0.000024 -0.000937 0.000133 -0.000027 14 C 0.001176 0.000411 0.000411 0.001176 -0.000082 -0.000082 15 H 0.000367 -0.000444 -0.000444 0.000367 -0.000003 -0.000003 16 H 0.001422 0.002646 0.002646 0.001422 0.000312 0.000312 17 O -0.000937 0.000024 -0.049857 0.005344 -0.000027 0.000133 18 C -0.029882 0.327557 -0.043915 -0.030767 0.003025 -0.000116 19 H -0.004543 -0.025572 0.001518 0.002200 0.000506 -0.000009 20 H 0.005205 -0.036322 0.001132 0.000968 -0.000170 0.000018 21 C -0.030767 -0.043915 0.327557 -0.029882 -0.000116 0.003025 22 H 0.000968 0.001132 -0.036322 0.005205 0.000018 -0.000170 23 H 0.002200 0.001518 -0.025572 -0.004543 -0.000009 0.000506 7 8 9 10 11 12 1 C -0.026691 0.005961 -0.028431 0.000872 0.006232 -0.036684 2 C 0.343237 -0.064680 -0.048105 0.002839 0.000148 0.369224 3 C -0.048105 0.002839 0.343237 -0.064680 0.369224 0.000148 4 C -0.028431 0.000872 -0.026691 0.005961 -0.036684 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005660 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005660 -0.000137 7 C 4.892597 0.365727 0.331146 -0.034816 0.005481 -0.037270 8 H 0.365727 0.627313 -0.034816 -0.005574 -0.000193 -0.003933 9 C 0.331146 -0.034816 4.892597 0.365727 -0.037270 0.005481 10 H -0.034816 -0.005574 0.365727 0.627313 -0.003933 -0.000193 11 H 0.005481 -0.000193 -0.037270 -0.003933 0.606814 0.000001 12 H -0.037270 -0.003933 0.005481 -0.000193 0.000001 0.606814 13 O 0.246268 -0.041642 -0.036354 0.002297 -0.000065 0.000431 14 C -0.059580 0.006306 -0.059580 0.006306 -0.000365 -0.000365 15 H 0.003248 0.000261 0.003248 0.000261 -0.000004 -0.000004 16 H 0.001240 -0.000527 0.001240 -0.000527 0.000090 0.000090 17 O -0.036354 0.002297 0.246268 -0.041642 0.000431 -0.000065 18 C -0.033788 0.000160 -0.016253 0.000491 0.005288 -0.036563 19 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 20 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001859 21 C -0.016253 0.000491 -0.033788 0.000160 -0.036563 0.005288 22 H 0.001435 -0.000441 -0.005205 0.006535 -0.001859 -0.000157 23 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 13 14 15 16 17 18 1 C 0.005344 0.001176 0.000367 0.001422 -0.000937 -0.029882 2 C -0.049857 0.000411 -0.000444 0.002646 0.000024 0.327557 3 C 0.000024 0.000411 -0.000444 0.002646 -0.049857 -0.043915 4 C -0.000937 0.001176 0.000367 0.001422 0.005344 -0.030767 5 H 0.000133 -0.000082 -0.000003 0.000312 -0.000027 0.003025 6 H -0.000027 -0.000082 -0.000003 0.000312 0.000133 -0.000116 7 C 0.246268 -0.059580 0.003248 0.001240 -0.036354 -0.033788 8 H -0.041642 0.006306 0.000261 -0.000527 0.002297 0.000160 9 C -0.036354 -0.059580 0.003248 0.001240 0.246268 -0.016253 10 H 0.002297 0.006306 0.000261 -0.000527 -0.041642 0.000491 11 H -0.000065 -0.000365 -0.000004 0.000090 0.000431 0.005288 12 H 0.000431 -0.000365 -0.000004 0.000090 -0.000065 -0.036563 13 O 8.247657 0.264806 -0.034086 -0.049628 -0.048659 0.002811 14 C 0.264806 4.639501 0.364974 0.358842 0.264806 -0.000047 15 H -0.034086 0.364974 0.627443 -0.069900 -0.034086 0.000014 16 H -0.049628 0.358842 -0.069900 0.673693 -0.049628 -0.000086 17 O -0.048659 0.264806 -0.034086 -0.049628 8.247657 0.000215 18 C 0.002811 -0.000047 0.000014 -0.000086 0.000215 5.111679 19 H -0.000061 0.000002 0.000000 0.000001 0.000001 0.367226 20 H 0.000069 -0.000008 0.000000 -0.000003 0.000001 0.360617 21 C 0.000215 -0.000047 0.000014 -0.000086 0.002811 0.351536 22 H 0.000001 -0.000008 0.000000 -0.000003 0.000069 -0.032472 23 H 0.000001 0.000002 0.000000 0.000001 -0.000061 -0.030264 19 20 21 22 23 1 C -0.004543 0.005205 -0.030767 0.000968 0.002200 2 C -0.025572 -0.036322 -0.043915 0.001132 0.001518 3 C 0.001518 0.001132 0.327557 -0.036322 -0.025572 4 C 0.002200 0.000968 -0.029882 0.005205 -0.004543 5 H 0.000506 -0.000170 -0.000116 0.000018 -0.000009 6 H -0.000009 0.000018 0.003025 -0.000170 0.000506 7 C 0.003783 -0.005205 -0.016253 0.001435 0.000220 8 H -0.000230 0.006535 0.000491 -0.000441 0.000020 9 C 0.000220 0.001435 -0.033788 -0.005205 0.003783 10 H 0.000020 -0.000441 0.000160 0.006535 -0.000230 11 H -0.000133 -0.000157 -0.036563 -0.001859 -0.002562 12 H -0.002562 -0.001859 0.005288 -0.000157 -0.000133 13 O -0.000061 0.000069 0.000215 0.000001 0.000001 14 C 0.000002 -0.000008 -0.000047 -0.000008 0.000002 15 H 0.000000 0.000000 0.000014 0.000000 0.000000 16 H 0.000001 -0.000003 -0.000086 -0.000003 0.000001 17 O 0.000001 0.000001 0.002811 0.000069 -0.000061 18 C 0.367226 0.360617 0.351536 -0.032472 -0.030264 19 H 0.583372 -0.036780 -0.030264 0.004278 -0.009859 20 H -0.036780 0.605970 -0.032472 -0.008681 0.004278 21 C -0.030264 -0.032472 5.111679 0.360617 0.367226 22 H 0.004278 -0.008681 0.360617 0.605970 -0.036780 23 H -0.009859 0.004278 0.367226 -0.036780 0.583372 Mulliken charges: 1 1 C -0.113994 2 C -0.147983 3 C -0.147983 4 C -0.113994 5 H 0.131079 6 H 0.131079 7 C 0.129740 8 H 0.133409 9 C 0.129740 10 H 0.133409 11 H 0.131875 12 H 0.131875 13 O -0.508741 14 C 0.211445 15 H 0.138778 16 H 0.126430 17 O -0.508741 18 C -0.276466 19 H 0.146886 20 H 0.135869 21 C -0.276466 22 H 0.135869 23 H 0.146886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017084 2 C -0.016108 3 C -0.016108 4 C 0.017085 7 C 0.263149 9 C 0.263149 13 O -0.508741 14 C 0.476653 17 O -0.508741 18 C 0.006289 21 C 0.006289 APT charges: 1 1 C -0.035093 2 C 0.049114 3 C 0.049114 4 C -0.035092 5 H 0.011825 6 H 0.011825 7 C 0.434877 8 H -0.070863 9 C 0.434877 10 H -0.070863 11 H -0.043167 12 H -0.043167 13 O -0.688284 14 C 0.839649 15 H -0.080076 16 H -0.093142 17 O -0.688284 18 C 0.091028 19 H -0.040314 20 H -0.042338 21 C 0.091028 22 H -0.042339 23 H -0.040314 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023267 2 C 0.005947 3 C 0.005947 4 C -0.023267 7 C 0.364014 9 C 0.364014 13 O -0.688284 14 C 0.666431 17 O -0.688284 18 C 0.008375 21 C 0.008375 Electronic spatial extent (au): = 1343.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6759 Y= 0.0000 Z= 0.0873 Tot= 1.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8805 YY= -66.7227 ZZ= -62.1818 XY= 0.0000 XZ= 1.9472 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9522 YY= -1.7943 ZZ= 2.7465 XY= 0.0000 XZ= 1.9472 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3690 YYY= 0.0000 ZZZ= -1.2839 XYY= -6.8175 XXY= 0.0000 XXZ= 3.2822 XZZ= 5.0447 YZZ= 0.0000 YYZ= 1.6170 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7647 YYYY= -445.5930 ZZZZ= -349.6561 XXXY= 0.0000 XXXZ= 5.4093 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3184 ZZZY= 0.0000 XXYY= -250.0613 XXZZ= -222.8247 YYZZ= -128.5660 XXYZ= 0.0000 YYXZ= -0.8291 ZZXY= 0.0000 N-N= 6.749045413647D+02 E-N=-2.515049589376D+03 KE= 4.960199776635D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147998 29.025981 2 O -19.147994 29.025869 3 O -10.270333 15.888441 4 O -10.237730 15.886679 5 O -10.237544 15.894771 6 O -10.192323 15.894563 7 O -10.192296 15.885559 8 O -10.188889 15.882879 9 O -10.188709 15.889439 10 O -10.182190 15.875087 11 O -10.181339 15.888672 12 O -1.078989 2.271068 13 O -0.988616 2.734648 14 O -0.863268 1.364133 15 O -0.751962 1.611654 16 O -0.750892 1.498668 17 O -0.742103 1.487888 18 O -0.639406 1.697289 19 O -0.613850 1.655381 20 O -0.594244 1.496183 21 O -0.592828 1.385390 22 O -0.528681 1.004314 23 O -0.499171 1.573325 24 O -0.497083 1.188424 25 O -0.482783 1.455009 26 O -0.463441 1.149632 27 O -0.438171 1.470923 28 O -0.425426 1.185462 29 O -0.410126 1.247983 30 O -0.400071 1.349255 31 O -0.392427 1.552764 32 O -0.380532 1.272479 33 O -0.377136 1.418409 34 O -0.348731 1.567407 35 O -0.344947 1.573799 36 O -0.325559 2.237709 37 O -0.309050 1.459763 38 O -0.302342 1.579860 39 O -0.261912 1.611761 40 O -0.257654 2.138159 41 O -0.232193 1.733312 42 V 0.017482 1.384875 43 V 0.076168 0.907096 44 V 0.097365 1.289540 45 V 0.116763 0.925691 46 V 0.126808 1.647620 47 V 0.139414 1.037155 48 V 0.145285 1.227434 49 V 0.145503 1.325932 50 V 0.161936 1.279476 51 V 0.163586 1.436987 52 V 0.165183 1.462357 53 V 0.184123 1.231081 54 V 0.185453 1.244253 55 V 0.195123 1.330597 56 V 0.206794 1.718758 57 V 0.211622 1.643908 58 V 0.224696 1.678503 59 V 0.228391 1.345015 60 V 0.238389 2.263403 61 V 0.239821 1.342452 62 V 0.256862 1.672028 63 V 0.284374 1.908971 64 V 0.316882 2.133841 65 V 0.344948 1.940916 66 V 0.412293 2.091657 67 V 0.414575 2.299322 68 V 0.482676 1.591803 69 V 0.507002 2.120443 70 V 0.527150 1.955582 71 V 0.535600 1.883986 72 V 0.540819 2.627144 73 V 0.559943 2.118046 74 V 0.564669 2.335899 75 V 0.581439 1.864843 76 V 0.596352 2.428322 77 V 0.607651 2.275571 78 V 0.616774 2.488633 79 V 0.637114 2.072674 80 V 0.638983 2.727333 81 V 0.655242 2.555871 82 V 0.686237 2.595841 83 V 0.686541 2.258270 84 V 0.708320 2.306649 85 V 0.730288 2.110526 86 V 0.752580 2.250230 87 V 0.794200 2.417599 88 V 0.802965 2.483031 89 V 0.817733 2.356002 90 V 0.825677 2.815848 91 V 0.838847 2.570312 92 V 0.841873 2.706074 93 V 0.854250 2.521622 94 V 0.856011 2.397090 95 V 0.857287 2.699807 96 V 0.876621 2.743664 97 V 0.888614 2.396595 98 V 0.889517 2.818878 99 V 0.899351 2.612381 100 V 0.919011 2.545548 101 V 0.931546 2.697166 102 V 0.948381 2.792726 103 V 0.962361 2.762706 104 V 0.963996 2.503823 105 V 0.977211 2.597661 106 V 1.008659 2.595918 107 V 1.070052 2.655722 108 V 1.107284 2.603960 109 V 1.108395 2.749728 110 V 1.147185 2.600433 111 V 1.178591 2.470557 112 V 1.195568 2.770000 113 V 1.215969 2.252910 114 V 1.272024 2.385701 115 V 1.284763 2.421333 116 V 1.300882 2.671028 117 V 1.385235 2.960435 118 V 1.393055 2.854291 119 V 1.479716 2.625861 120 V 1.495949 2.645319 121 V 1.503255 2.698759 122 V 1.566450 2.836090 123 V 1.618788 2.806216 124 V 1.636134 2.820427 125 V 1.681360 2.894369 126 V 1.707070 3.007396 127 V 1.707829 2.953053 128 V 1.712524 3.023337 129 V 1.746568 3.099209 130 V 1.749903 3.004474 131 V 1.761730 3.038175 132 V 1.798917 3.075236 133 V 1.834563 3.160278 134 V 1.851517 3.052985 135 V 1.865297 3.147613 136 V 1.878024 3.566750 137 V 1.928291 3.416748 138 V 1.957461 3.268099 139 V 1.959314 3.422269 140 V 1.999351 3.446629 141 V 2.013133 3.953229 142 V 2.026592 3.614358 143 V 2.043108 3.411247 144 V 2.045694 3.627914 145 V 2.059906 3.704421 146 V 2.110506 3.472659 147 V 2.117974 3.452109 148 V 2.137227 3.626168 149 V 2.218622 3.816834 150 V 2.222319 3.630803 151 V 2.245380 3.723311 152 V 2.250909 3.950040 153 V 2.281981 3.635785 154 V 2.285141 3.655768 155 V 2.310638 3.675894 156 V 2.364155 3.797254 157 V 2.417413 3.755017 158 V 2.420620 3.906993 159 V 2.446778 3.920804 160 V 2.454261 3.866071 161 V 2.483733 3.935948 162 V 2.494368 3.967440 163 V 2.546848 4.033899 164 V 2.589893 4.107124 165 V 2.630394 4.335076 166 V 2.667259 4.166529 167 V 2.674601 4.225402 168 V 2.696780 4.184036 169 V 2.699911 4.172485 170 V 2.702963 4.205344 171 V 2.743190 4.380232 172 V 2.819783 4.336421 173 V 2.843532 4.520627 174 V 2.878582 4.677361 175 V 2.888331 4.567116 176 V 2.937216 4.677358 177 V 2.970355 4.504434 178 V 3.145887 5.105380 179 V 4.028691 10.807946 180 V 4.182270 10.211166 181 V 4.203938 10.679580 182 V 4.275304 10.184734 183 V 4.293757 10.399081 184 V 4.418404 10.691482 185 V 4.422057 10.511187 186 V 4.564728 10.565213 187 V 4.570094 10.684305 188 V 4.723809 11.154758 189 V 4.981159 11.892819 Total kinetic energy from orbitals= 4.960199776634D+02 Exact polarizability: 91.665 0.000 87.260 4.525 0.000 85.070 Approx polarizability: 121.206 0.000 141.878 5.898 0.000 125.784 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 --- -6.3539 -0.0011 -0.0007 -0.0004 9.0335 9.5560 Low frequencies --- 81.9685 179.5499 221.6272 Diagonal vibrational polarizability: 11.8488263 3.6618471 7.4779097 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 -- 81.9684 179.5453 221.6267 Red. masses -- 4.7995 2.3090 1.8452 Frc consts -- 0.0190 0.0439 0.0534 IR Inten -- 0.0560 6.1774 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 -0.07 0.00 0.02 -0.03 -0.07 0.02 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 0.06 0.12 0.03 -0.07 0.00 0.02 0.03 -0.07 -0.02 5 1 -0.10 0.17 -0.07 -0.10 0.00 0.02 -0.04 -0.09 0.04 6 1 0.10 0.17 0.07 -0.10 0.00 0.02 0.04 -0.09 -0.04 7 6 0.03 0.04 0.05 0.00 0.00 0.05 0.01 0.04 0.02 8 1 0.18 0.10 0.05 0.00 -0.02 0.04 -0.03 0.06 0.03 9 6 -0.03 0.04 -0.05 0.00 0.00 0.05 -0.01 0.04 -0.02 10 1 -0.18 0.10 -0.05 0.00 0.02 0.04 0.03 0.06 -0.03 11 1 0.12 0.04 0.13 -0.03 0.00 0.02 0.01 -0.01 -0.08 12 1 -0.12 0.04 -0.13 -0.03 0.00 0.02 -0.01 -0.01 0.08 13 8 -0.04 -0.03 0.28 -0.02 0.02 0.07 0.03 0.02 -0.05 14 6 0.00 -0.15 0.00 0.19 0.00 -0.21 0.00 0.03 0.00 15 1 0.00 -0.06 0.00 0.09 0.00 -0.63 0.00 -0.01 0.00 16 1 0.00 -0.40 0.00 0.64 0.00 -0.16 0.00 0.07 0.00 17 8 0.04 -0.03 -0.28 -0.02 -0.02 0.07 -0.03 0.02 0.05 18 6 0.00 -0.07 -0.11 0.01 0.00 -0.05 0.08 0.00 -0.13 19 1 -0.05 0.00 -0.25 -0.02 0.00 -0.09 -0.01 0.19 -0.42 20 1 0.10 -0.22 -0.17 0.06 0.00 -0.05 0.38 -0.17 -0.22 21 6 0.00 -0.07 0.11 0.01 0.00 -0.05 -0.08 0.00 0.13 22 1 -0.10 -0.22 0.17 0.06 0.00 -0.05 -0.38 -0.17 0.22 23 1 0.05 0.00 0.25 -0.02 0.00 -0.09 0.01 0.19 0.42 4 5 6 A A A Frequencies -- 223.0698 340.7751 349.3911 Red. masses -- 4.2823 4.5556 2.5008 Frc consts -- 0.1255 0.3117 0.1799 IR Inten -- 5.8868 0.1459 1.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 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 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 5 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 6 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 7 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 8 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 9 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 10 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 11 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 12 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 13 8 -0.10 0.02 0.19 0.21 -0.04 -0.10 -0.07 0.00 -0.01 14 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 15 1 -0.04 0.00 -0.18 0.00 -0.32 0.00 -0.08 0.00 -0.02 16 1 0.25 0.00 0.06 0.00 -0.03 0.00 -0.07 0.00 -0.02 17 8 -0.10 -0.02 0.19 -0.21 -0.04 0.10 -0.07 0.00 -0.01 18 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 19 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 20 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 21 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 22 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 23 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 7 8 9 A A A Frequencies -- 408.3498 482.7963 568.3688 Red. masses -- 4.3971 3.6532 4.1838 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3747 1.2700 1.0321 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 0.03 0.00 0.00 0.14 0.16 0.14 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 -0.26 -0.03 0.05 0.03 0.00 0.00 -0.14 0.16 -0.14 5 1 0.52 0.00 -0.09 0.49 0.00 -0.03 0.29 0.03 0.22 6 1 -0.52 0.00 0.09 0.49 0.00 -0.03 -0.29 0.03 -0.22 7 6 0.08 0.07 -0.05 0.03 0.00 0.10 -0.09 -0.04 0.08 8 1 0.15 0.04 -0.06 0.04 -0.04 0.09 -0.21 0.03 0.12 9 6 -0.08 0.07 0.05 0.03 0.00 0.10 0.09 -0.04 -0.08 10 1 -0.15 0.04 0.06 0.04 0.04 0.09 0.21 0.03 -0.12 11 1 -0.01 -0.05 0.04 -0.22 0.01 0.01 0.06 0.06 0.05 12 1 0.01 -0.05 -0.04 -0.22 -0.01 0.01 -0.06 0.06 -0.05 13 8 0.05 0.10 0.06 0.16 -0.01 -0.05 -0.10 -0.07 -0.03 14 6 0.00 0.04 0.00 0.12 0.00 0.04 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.14 0.00 0.15 0.00 0.13 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.01 0.00 17 8 -0.05 0.10 -0.06 0.16 0.01 -0.05 0.10 -0.07 0.03 18 6 0.09 -0.12 0.01 -0.19 -0.01 -0.07 0.04 -0.08 0.04 19 1 0.15 -0.06 0.06 -0.18 0.02 -0.08 -0.10 -0.07 -0.19 20 1 0.05 -0.12 0.02 -0.14 0.02 -0.06 0.30 -0.09 0.03 21 6 -0.09 -0.12 -0.01 -0.19 0.01 -0.07 -0.04 -0.08 -0.04 22 1 -0.05 -0.12 -0.02 -0.14 -0.02 -0.06 -0.30 -0.09 -0.03 23 1 -0.15 -0.06 -0.06 -0.18 -0.02 -0.08 0.10 -0.07 0.19 10 11 12 A A A Frequencies -- 641.3673 652.8370 734.0047 Red. masses -- 5.7701 4.1350 1.7522 Frc consts -- 1.3984 1.0383 0.5562 IR Inten -- 1.0202 0.0467 38.7826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.23 -0.16 0.10 0.07 -0.13 0.00 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 -0.04 -0.01 -0.23 0.16 0.10 -0.07 -0.13 0.00 0.03 5 1 0.23 -0.22 -0.10 -0.38 0.09 0.10 0.66 0.03 -0.05 6 1 0.23 0.22 -0.10 0.38 0.09 -0.10 0.66 -0.03 -0.05 7 6 -0.08 0.05 0.19 0.06 -0.09 0.06 0.04 0.01 -0.05 8 1 -0.07 -0.17 0.10 0.00 -0.05 0.08 0.02 0.05 -0.03 9 6 -0.08 -0.05 0.19 -0.06 -0.09 -0.06 0.04 -0.01 -0.05 10 1 -0.07 0.17 0.10 0.00 -0.05 -0.08 0.02 -0.05 -0.03 11 1 -0.06 -0.30 0.04 -0.13 -0.06 0.16 -0.01 0.03 -0.01 12 1 -0.06 0.30 0.04 0.13 -0.06 -0.16 -0.01 -0.03 -0.01 13 8 0.01 -0.01 -0.03 0.04 0.07 0.03 0.00 0.06 0.01 14 6 0.00 0.00 -0.01 0.00 0.08 0.00 -0.03 0.00 -0.03 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 16 1 -0.02 0.00 -0.01 0.00 0.04 0.00 -0.06 0.00 -0.03 17 8 0.01 0.01 -0.03 -0.04 0.07 -0.03 0.00 -0.06 0.01 18 6 0.12 0.04 0.07 0.17 -0.08 0.08 0.07 -0.01 0.03 19 1 0.09 -0.09 0.11 0.28 0.01 0.19 0.09 -0.06 0.11 20 1 -0.04 -0.03 0.05 0.12 0.02 0.12 -0.03 0.01 0.05 21 6 0.12 -0.04 0.07 -0.17 -0.08 -0.08 0.07 0.01 0.03 22 1 -0.04 0.03 0.05 -0.12 0.02 -0.12 -0.03 -0.01 0.05 23 1 0.09 0.09 0.11 -0.28 0.01 -0.19 0.09 0.06 0.11 13 14 15 A A A Frequencies -- 744.4181 791.7272 812.5403 Red. masses -- 7.1326 2.1546 4.8456 Frc consts -- 2.3288 0.7957 1.8849 IR Inten -- 3.8426 4.4235 6.3596 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 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 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 5 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 6 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 7 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 8 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 9 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 10 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 11 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 12 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 13 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 14 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 15 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 16 1 -0.41 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 17 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 18 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 19 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.04 0.18 20 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 21 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 22 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 23 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.04 -0.18 16 17 18 A A A Frequencies -- 834.6818 859.3616 865.8359 Red. masses -- 2.1962 2.7224 2.1308 Frc consts -- 0.9015 1.1846 0.9412 IR Inten -- 0.1428 4.1385 9.2154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 -0.02 -0.04 0.13 -0.04 0.00 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 0.00 -0.01 0.10 0.02 -0.04 -0.13 -0.04 0.00 0.00 5 1 0.04 -0.02 0.12 -0.12 -0.30 0.32 0.19 -0.03 0.01 6 1 0.04 0.02 0.12 0.12 -0.30 -0.32 0.19 0.03 0.01 7 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 0.02 -0.08 0.03 8 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 -0.03 -0.17 0.00 9 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 0.02 0.08 0.03 10 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 -0.03 0.17 0.00 11 1 0.08 -0.12 0.11 -0.06 0.15 0.00 0.45 -0.03 -0.01 12 1 0.08 0.12 0.11 0.06 0.15 0.00 0.45 0.03 -0.01 13 8 0.00 -0.03 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 14 6 0.00 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.02 15 1 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 16 1 0.05 0.00 0.01 0.00 0.01 0.00 -0.06 0.00 -0.02 17 8 0.00 0.03 0.01 0.02 0.01 -0.02 -0.02 -0.02 0.00 18 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 -0.10 0.13 0.00 19 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 -0.11 0.34 -0.17 20 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 0.08 -0.06 -0.09 21 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 -0.10 -0.13 0.00 22 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 0.08 0.06 -0.09 23 1 0.04 0.24 0.23 0.09 -0.12 0.06 -0.11 -0.34 -0.17 19 20 21 A A A Frequencies -- 916.2444 959.7183 971.4267 Red. masses -- 2.3678 2.3707 1.3478 Frc consts -- 1.1712 1.2865 0.7494 IR Inten -- 12.2028 0.0118 0.7718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 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 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 5 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 6 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 7 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 8 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 9 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 10 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 11 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 12 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 13 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 14 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 15 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 16 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 17 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 18 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 19 1 0.09 -0.10 0.15 0.00 0.01 -0.06 0.06 0.02 0.05 20 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 21 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 22 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 23 1 -0.09 -0.10 -0.15 0.00 -0.01 -0.06 -0.06 0.02 -0.05 22 23 24 A A A Frequencies -- 997.6343 999.5682 1003.2218 Red. masses -- 3.1249 4.9562 2.1907 Frc consts -- 1.8324 2.9176 1.2991 IR Inten -- 51.8232 10.0762 3.8789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 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 0.02 -0.02 0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 5 1 0.08 0.05 -0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 6 1 -0.08 0.05 0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 7 6 0.11 -0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 8 1 0.39 -0.01 0.00 0.27 0.19 0.12 0.13 0.05 -0.01 9 6 -0.11 -0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 10 1 -0.39 -0.01 0.00 0.27 -0.19 0.12 -0.13 0.05 0.01 11 1 0.17 0.05 -0.12 -0.17 0.00 0.14 0.33 -0.07 0.27 12 1 -0.17 0.05 0.12 -0.17 0.00 0.14 -0.33 -0.07 -0.27 13 8 0.05 -0.11 0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 14 6 0.00 0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 15 1 0.00 0.37 0.00 -0.28 0.00 -0.25 0.00 0.12 0.00 16 1 0.00 0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 17 8 -0.05 -0.11 -0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 18 6 0.00 -0.01 0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 19 1 -0.14 -0.01 -0.14 0.01 0.11 -0.01 0.22 0.14 0.17 20 1 0.25 0.02 0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 21 6 0.00 -0.01 -0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 22 1 -0.25 0.02 -0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 23 1 0.14 -0.01 0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 25 26 27 A A A Frequencies -- 1035.0133 1050.6949 1055.9100 Red. masses -- 3.8636 2.7541 2.4283 Frc consts -- 2.4385 1.7914 1.5951 IR Inten -- 0.6982 6.8672 9.3000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 0.03 0.00 -0.01 0.01 0.01 0.05 2 6 -0.10 0.21 -0.05 -0.16 0.00 0.02 -0.03 -0.04 -0.12 3 6 0.10 0.21 0.05 -0.16 0.00 0.02 -0.03 0.04 -0.12 4 6 -0.03 -0.09 0.08 0.03 0.00 -0.01 0.01 -0.01 0.05 5 1 -0.04 -0.18 -0.01 -0.14 -0.02 0.02 -0.04 0.26 -0.10 6 1 0.04 -0.18 0.01 -0.14 0.02 0.02 -0.04 -0.26 -0.10 7 6 -0.10 -0.11 0.10 0.13 -0.10 -0.02 -0.06 0.11 0.05 8 1 -0.11 -0.27 0.04 0.20 -0.35 -0.13 0.01 0.22 0.09 9 6 0.10 -0.11 -0.10 0.13 0.10 -0.02 -0.06 -0.11 0.05 10 1 0.11 -0.27 -0.04 0.20 0.35 -0.13 0.01 -0.22 0.09 11 1 0.26 0.22 0.16 -0.14 0.00 0.06 -0.15 0.04 -0.12 12 1 -0.26 0.22 -0.16 -0.14 0.00 0.06 -0.15 -0.04 -0.12 13 8 0.04 0.04 0.01 -0.02 -0.02 0.00 0.02 -0.02 0.00 14 6 0.00 -0.02 0.00 -0.05 0.00 -0.05 -0.01 0.00 0.00 15 1 0.00 -0.20 0.00 -0.04 0.00 0.00 -0.02 0.00 -0.05 16 1 0.00 -0.08 0.00 -0.13 0.00 -0.07 0.05 0.00 0.01 17 8 -0.04 0.04 -0.01 -0.02 0.02 0.00 0.02 0.02 0.00 18 6 0.14 -0.03 0.01 0.06 0.14 0.04 0.04 0.15 0.03 19 1 0.25 0.01 0.15 -0.05 -0.06 0.01 0.21 0.45 0.08 20 1 -0.05 0.02 0.04 0.17 0.37 0.12 0.05 0.04 -0.02 21 6 -0.14 -0.03 -0.01 0.06 -0.14 0.04 0.04 -0.15 0.03 22 1 0.05 0.02 -0.04 0.17 -0.37 0.12 0.05 -0.04 -0.02 23 1 -0.25 0.01 -0.15 -0.05 0.06 0.01 0.21 -0.45 0.08 28 29 30 A A A Frequencies -- 1108.5531 1114.8166 1140.4735 Red. masses -- 6.9919 1.7379 2.7944 Frc consts -- 5.0624 1.2726 2.1414 IR Inten -- 18.1020 0.1952 165.9237 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 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 -0.03 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 5 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 0.02 0.03 -0.02 6 1 0.02 -0.07 -0.02 0.01 0.18 0.11 0.02 -0.03 -0.02 7 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 0.10 0.05 0.03 8 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 -0.22 -0.08 9 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 0.10 -0.05 0.03 10 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 0.22 -0.08 11 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 -0.23 0.00 0.19 12 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 -0.23 0.00 0.19 13 8 -0.18 0.08 -0.11 0.00 0.00 0.02 -0.11 0.05 -0.11 14 6 0.00 -0.22 0.00 0.00 0.02 0.00 0.08 0.00 0.24 15 1 0.00 0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 -0.34 16 1 0.00 0.30 0.00 0.00 0.05 0.00 0.56 0.00 0.27 17 8 0.18 0.08 0.11 0.00 0.00 -0.02 -0.11 -0.05 -0.11 18 6 -0.01 0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 19 1 -0.05 -0.04 -0.01 0.17 -0.13 0.18 0.07 0.14 0.03 20 1 0.01 0.05 0.01 -0.26 0.10 -0.05 -0.03 -0.02 -0.02 21 6 0.01 0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 22 1 -0.01 0.05 -0.01 0.26 0.10 0.05 -0.03 0.02 -0.02 23 1 0.05 -0.04 0.01 -0.17 -0.13 -0.18 0.07 -0.14 0.03 31 32 33 A A A Frequencies -- 1152.8553 1175.9340 1195.8417 Red. masses -- 1.0373 1.3445 1.7367 Frc consts -- 0.8123 1.0954 1.4632 IR Inten -- 1.5596 14.4956 112.5621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 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 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 5 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 6 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 7 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 8 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 9 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 10 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 11 1 0.07 -0.01 0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 12 1 0.07 0.01 0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 13 8 0.01 -0.01 0.01 -0.05 -0.01 0.02 -0.09 0.01 -0.03 14 6 0.00 0.00 -0.02 0.12 0.00 -0.06 0.13 0.00 0.00 15 1 0.02 0.00 0.04 0.27 0.00 0.45 0.22 0.00 0.32 16 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 17 8 0.01 0.01 0.01 -0.05 0.01 0.02 -0.09 -0.01 -0.03 18 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 19 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 20 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 21 6 0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 22 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 23 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 34 35 36 A A A Frequencies -- 1212.2138 1222.9840 1262.3964 Red. masses -- 1.2451 1.0643 1.2669 Frc consts -- 1.0780 0.9379 1.1895 IR Inten -- 2.6925 0.1576 0.1127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.04 0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 0.01 6 1 0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 7 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 8 1 -0.02 -0.02 -0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 9 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 10 1 -0.02 0.02 -0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 11 1 -0.21 -0.04 -0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 12 1 -0.21 0.04 -0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 13 8 -0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 14 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 15 1 0.03 0.00 0.04 0.00 0.71 0.00 0.00 0.02 0.00 16 1 -0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 17 8 -0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 18 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 19 1 -0.10 -0.06 -0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 20 1 0.30 0.40 0.15 0.00 0.01 0.00 0.06 0.30 0.08 21 6 -0.05 0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 22 1 0.30 -0.40 0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 23 1 -0.10 0.06 -0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 37 38 39 A A A Frequencies -- 1271.8955 1284.1465 1326.5940 Red. masses -- 1.6800 1.3373 1.3868 Frc consts -- 1.6012 1.2993 1.4380 IR Inten -- 1.6249 0.8287 0.3983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 0.01 0.01 0.02 0.00 0.00 -0.02 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 -0.04 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.02 5 1 -0.04 0.20 -0.13 0.00 0.02 0.02 0.00 -0.03 -0.01 6 1 -0.04 -0.20 -0.13 0.00 0.02 -0.02 0.00 -0.03 0.01 7 6 0.04 -0.10 -0.03 0.01 0.00 0.00 0.03 -0.08 -0.07 8 1 -0.19 0.24 0.13 0.11 0.03 0.00 -0.01 0.56 0.20 9 6 0.04 0.10 -0.03 -0.01 0.00 0.00 -0.03 -0.08 0.07 10 1 -0.19 -0.24 0.13 -0.11 0.03 0.00 0.01 0.56 -0.20 11 1 -0.14 -0.06 -0.22 -0.39 -0.02 -0.26 0.20 0.02 0.13 12 1 -0.14 0.06 -0.22 0.39 -0.02 0.26 -0.20 0.02 -0.13 13 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 14 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 16 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 0.01 18 6 0.01 -0.01 -0.04 0.04 0.01 0.06 0.01 0.03 0.01 19 1 0.27 0.32 0.14 0.11 0.19 0.02 -0.01 0.01 -0.01 20 1 -0.15 -0.10 -0.06 -0.17 -0.41 -0.09 -0.13 -0.18 -0.06 21 6 0.01 0.01 -0.04 -0.04 0.01 -0.06 -0.01 0.03 -0.01 22 1 -0.15 0.10 -0.06 0.17 -0.41 0.09 0.13 -0.18 0.06 23 1 0.27 -0.32 0.14 -0.11 0.19 -0.02 0.01 0.01 0.01 40 41 42 A A A Frequencies -- 1344.2133 1357.8597 1359.2056 Red. masses -- 1.3240 1.2299 1.4599 Frc consts -- 1.4095 1.3361 1.5890 IR Inten -- 0.2711 2.5591 0.3587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 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 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 5 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 6 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 7 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 8 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 9 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 10 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 11 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 12 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 13 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 16 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 17 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 18 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 19 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.32 -0.11 20 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 21 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 22 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 23 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 43 44 45 A A A Frequencies -- 1369.0803 1377.1989 1416.7928 Red. masses -- 1.2695 1.4328 1.4800 Frc consts -- 1.4020 1.6011 1.7504 IR Inten -- 0.0054 2.1215 1.6874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 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 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 5 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 8 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 9 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 10 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 11 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 12 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 13 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 16 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 17 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 18 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 19 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 20 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 21 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 22 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 23 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 46 47 48 A A A Frequencies -- 1429.8696 1457.1480 1517.7385 Red. masses -- 1.6314 1.2828 1.0785 Frc consts -- 1.9652 1.6048 1.4638 IR Inten -- 0.5508 10.9715 0.4947 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 6 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 7 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 8 1 -0.35 0.18 0.10 0.21 0.08 0.01 -0.04 0.01 0.01 9 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 10 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 0.04 0.01 -0.01 11 1 0.00 0.04 -0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 12 1 0.00 0.04 0.23 -0.04 0.00 0.01 0.01 0.01 0.01 13 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 15 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 16 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 17 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 18 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 19 1 0.01 0.07 -0.04 0.02 0.00 0.03 0.13 -0.24 0.41 20 1 0.08 0.19 0.07 0.01 -0.02 -0.01 0.42 -0.24 -0.13 21 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 22 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 -0.42 -0.24 0.13 23 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 49 50 51 A A A Frequencies -- 1536.8252 1580.7918 1693.7965 Red. masses -- 1.0947 1.0964 5.6937 Frc consts -- 1.5234 1.6142 9.6242 IR Inten -- 3.5015 4.6099 1.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.45 -0.05 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 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 0.41 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 0.41 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 8 1 0.03 -0.01 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.01 9 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 0.03 0.01 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.01 11 1 0.02 0.01 -0.01 0.00 0.00 0.01 0.02 0.07 0.28 12 1 0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 0.28 13 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.16 0.00 0.69 0.01 0.00 0.05 16 1 0.01 0.00 0.00 0.70 0.00 0.05 0.04 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 6 0.04 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 19 1 -0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 20 1 -0.42 0.24 0.14 0.01 0.00 0.00 -0.07 0.00 0.01 21 6 0.04 0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 22 1 -0.42 -0.24 0.14 0.01 0.00 0.00 -0.07 0.00 0.01 23 1 -0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 52 53 54 A A A Frequencies -- 3016.8921 3042.4955 3046.0696 Red. masses -- 1.0618 1.0766 1.0772 Frc consts -- 5.6940 5.8716 5.8889 IR Inten -- 105.8188 1.1207 32.8616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 8 1 0.00 -0.01 0.03 0.04 -0.18 0.44 0.03 -0.19 0.47 9 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 10 1 0.00 0.01 0.03 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 19 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 20 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 21 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 22 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 23 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 55 56 57 A A A Frequencies -- 3055.9768 3061.8558 3075.5466 Red. masses -- 1.0735 1.0793 1.1052 Frc consts -- 5.9066 5.9614 6.1596 IR Inten -- 5.8998 102.6910 88.7252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 -0.03 0.00 0.02 -0.04 0.00 0.00 0.01 8 1 0.03 -0.16 0.37 0.04 -0.21 0.50 -0.01 0.05 -0.13 9 6 0.00 -0.01 -0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 10 1 0.03 0.16 0.37 0.04 0.21 0.50 -0.01 -0.05 -0.13 11 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 12 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.08 0.00 0.05 15 1 0.06 0.00 -0.02 0.16 0.00 -0.04 0.89 0.00 -0.25 16 1 0.00 0.00 -0.05 0.01 0.00 -0.10 0.02 0.00 -0.31 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 -0.02 0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 19 1 -0.17 0.07 0.12 0.15 -0.06 -0.10 -0.02 0.01 0.01 20 1 -0.02 0.18 -0.49 0.01 -0.12 0.33 0.00 0.01 -0.02 21 6 0.02 0.02 0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 22 1 -0.02 -0.18 -0.49 0.01 0.12 0.33 0.00 -0.01 -0.02 23 1 -0.17 -0.07 0.12 0.15 0.06 -0.10 -0.02 -0.01 0.01 58 59 60 A A A Frequencies -- 3093.6886 3098.6386 3100.2317 Red. masses -- 1.0977 1.0874 1.0885 Frc consts -- 6.1901 6.1517 6.1639 IR Inten -- 3.3274 68.4460 10.5444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 0.04 0.10 11 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 12 1 0.00 -0.30 -0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 19 1 -0.47 0.21 0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 20 1 0.02 -0.08 0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 21 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 22 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 23 1 0.47 0.21 -0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 61 62 63 A A A Frequencies -- 3113.4280 3185.4092 3207.5610 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2836 6.4911 6.6790 IR Inten -- 45.4533 7.6575 26.1212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 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 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 6 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.51 0.23 -0.32 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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 -- 884.341361552.794041703.86820 X 0.99968 0.00000 0.02521 Y 0.00000 1.00000 0.00000 Z -0.02521 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 0.05083 Rotational constants (GHZ): 2.04077 1.16225 1.05920 Zero-point vibrational energy 525095.5 (Joules/Mol) 125.50084 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.93 258.33 318.87 320.95 490.30 (Kelvin) 502.70 587.52 694.64 817.75 922.78 939.29 1056.07 1071.05 1139.12 1169.06 1200.92 1236.43 1245.74 1318.27 1380.82 1397.66 1435.37 1438.15 1443.41 1489.15 1511.71 1519.22 1594.96 1603.97 1640.88 1658.70 1691.90 1720.55 1744.10 1759.60 1816.30 1829.97 1847.60 1908.67 1934.02 1953.65 1955.59 1969.80 1981.48 2038.45 2057.26 2096.51 2183.68 2211.15 2274.40 2436.99 4340.63 4377.47 4382.61 4396.86 4405.32 4425.02 4451.12 4458.24 4460.54 4479.52 4583.09 4614.96 Zero-point correction= 0.199998 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167016 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377577 Sum of electronic and thermal Enthalpies= -500.376633 Sum of electronic and thermal Free Energies= -500.418694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.799 88.523 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 18.317 Vibration 1 0.600 1.961 3.843 Vibration 2 0.629 1.867 2.333 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.209 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 0.150690D-76 -76.821917 -176.889000 Total V=0 0.148159D+16 15.170728 34.931892 Vib (Bot) 0.373313D-90 -90.427927 -208.217998 Vib (Bot) 1 0.251170D+01 0.399968 0.920960 Vib (Bot) 2 0.111884D+01 0.048768 0.112291 Vib (Bot) 3 0.891898D+00 -0.049685 -0.114403 Vib (Bot) 4 0.885587D+00 -0.052769 -0.121505 Vib (Bot) 5 0.544623D+00 -0.263904 -0.607661 Vib (Bot) 6 0.528269D+00 -0.277145 -0.638150 Vib (Bot) 7 0.433796D+00 -0.362715 -0.835182 Vib (Bot) 8 0.345581D+00 -0.461451 -1.062529 Vib (Bot) 9 0.271221D+00 -0.566677 -1.304823 Vib (V=0) 0.367043D+02 1.564717 3.602895 Vib (V=0) 1 0.306098D+01 0.485861 1.118736 Vib (V=0) 2 0.172548D+01 0.236910 0.545505 Vib (V=0) 3 0.152249D+01 0.182554 0.420346 Vib (V=0) 4 0.151699D+01 0.180982 0.416727 Vib (V=0) 5 0.123933D+01 0.093188 0.214574 Vib (V=0) 6 0.122737D+01 0.088976 0.204874 Vib (V=0) 7 0.116195D+01 0.065188 0.150100 Vib (V=0) 8 0.110780D+01 0.044463 0.102380 Vib (V=0) 9 0.106882D+01 0.028906 0.066559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547559D+06 5.738431 13.213226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000272 -0.000001228 0.000000291 2 6 0.000001202 0.000000064 0.000000957 3 6 0.000001208 -0.000000057 0.000000940 4 6 0.000000258 0.000001228 0.000000309 5 1 0.000000993 -0.000000047 -0.000000872 6 1 0.000001000 0.000000046 -0.000000871 7 6 -0.000002982 -0.000004680 -0.000004027 8 1 -0.000001553 0.000000680 -0.000000266 9 6 -0.000002975 0.000004683 -0.000004026 10 1 -0.000001559 -0.000000679 -0.000000265 11 1 -0.000000220 -0.000000897 0.000000314 12 1 -0.000000218 0.000000889 0.000000311 13 8 0.000002618 -0.000001384 0.000004329 14 6 -0.000002686 0.000000006 -0.000002008 15 1 -0.000000469 -0.000000001 -0.000000930 16 1 0.000001982 -0.000000001 -0.000003893 17 8 0.000002614 0.000001377 0.000004329 18 6 0.000001555 -0.000003339 0.000000902 19 1 -0.000000438 -0.000000662 0.000001166 20 1 -0.000000867 -0.000000033 0.000000620 21 6 0.000001568 0.000003343 0.000000900 22 1 -0.000000861 0.000000025 0.000000621 23 1 -0.000000443 0.000000667 0.000001168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004683 RMS 0.000001845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003462 RMS 0.000000772 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 0.00461 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04080 0.04212 0.04365 Eigenvalues --- 0.04564 0.04953 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06828 0.07810 0.08035 0.08551 Eigenvalues --- 0.08625 0.08783 0.09606 0.09856 0.10489 Eigenvalues --- 0.10782 0.11098 0.11204 0.11524 0.12400 Eigenvalues --- 0.17098 0.17398 0.19647 0.20341 0.22137 Eigenvalues --- 0.22979 0.24099 0.24609 0.24665 0.27054 Eigenvalues --- 0.27549 0.29846 0.30182 0.31519 0.32394 Eigenvalues --- 0.32907 0.32978 0.33284 0.33620 0.33939 Eigenvalues --- 0.34010 0.34080 0.34313 0.35091 0.35990 Eigenvalues --- 0.36084 0.39998 0.53280 Angle between quadratic step and forces= 71.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R2 2.52982 0.00000 0.00000 0.00000 0.00000 2.52982 R3 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R5 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R6 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R7 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R8 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R9 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R10 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R11 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R12 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R13 2.93588 0.00000 0.00000 -0.00002 -0.00002 2.93587 R14 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R15 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R16 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R17 2.67111 0.00000 0.00000 -0.00001 -0.00001 2.67110 R18 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R19 2.07825 0.00000 0.00000 -0.00001 -0.00001 2.07824 R20 2.67111 0.00000 0.00000 -0.00001 -0.00001 2.67110 R21 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R22 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R23 2.94051 0.00000 0.00000 -0.00002 -0.00002 2.94050 R24 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R25 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.12073 0.00000 0.00000 0.00000 0.00000 2.12072 A3 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A4 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A5 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A6 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A7 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A8 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A9 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A10 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A11 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A12 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A13 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A14 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A15 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A16 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A17 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A18 2.12073 0.00000 0.00000 0.00000 0.00000 2.12072 A19 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A20 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A21 1.98524 0.00000 0.00000 -0.00003 -0.00003 1.98521 A22 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A23 1.87231 0.00000 0.00000 0.00001 0.00001 1.87232 A24 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A25 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A26 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A27 1.98524 0.00000 0.00000 -0.00003 -0.00003 1.98521 A28 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A29 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A30 1.87231 0.00000 0.00000 0.00001 0.00001 1.87232 A31 1.89821 0.00000 0.00000 0.00002 0.00002 1.89823 A32 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A33 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A34 1.88563 0.00000 0.00000 0.00002 0.00002 1.88564 A35 1.92099 0.00000 0.00000 -0.00002 -0.00002 1.92097 A36 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A37 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A38 1.89821 0.00000 0.00000 0.00002 0.00002 1.89823 A39 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A40 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A41 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A42 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A43 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A44 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A45 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A46 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A47 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A48 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A49 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A50 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 D1 -0.99701 0.00000 0.00000 0.00000 0.00000 -0.99702 D2 -3.12536 0.00000 0.00000 0.00000 0.00000 -3.12536 D3 1.00799 0.00000 0.00000 0.00000 0.00000 1.00798 D4 2.14372 0.00000 0.00000 -0.00001 -0.00001 2.14371 D5 0.01537 0.00000 0.00000 -0.00001 -0.00001 0.01536 D6 -2.13447 0.00000 0.00000 -0.00001 -0.00001 -2.13448 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D9 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09431 0.00000 0.00000 0.00002 0.00002 3.09433 D12 0.94628 0.00000 0.00000 0.00000 0.00000 0.94628 D13 -1.09634 0.00000 0.00000 0.00001 0.00001 -1.09633 D14 -1.03118 0.00000 0.00000 0.00002 0.00002 -1.03116 D15 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D16 1.06135 0.00000 0.00000 0.00001 0.00001 1.06137 D17 1.06479 0.00000 0.00000 0.00002 0.00002 1.06481 D18 -1.08324 0.00000 0.00000 0.00000 0.00000 -1.08324 D19 -3.12586 0.00000 0.00000 0.00002 0.00002 -3.12585 D20 1.16823 0.00000 0.00000 0.00000 0.00000 1.16822 D21 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D22 -0.95478 0.00000 0.00000 0.00000 0.00000 -0.95477 D23 -3.07870 0.00000 0.00000 -0.00001 -0.00001 -3.07871 D24 -1.04201 0.00000 0.00000 -0.00001 -0.00001 -1.04203 D25 1.08148 0.00000 0.00000 0.00000 0.00000 1.08148 D26 -0.99744 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D27 1.03925 0.00000 0.00000 -0.00001 -0.00001 1.03924 D28 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D29 0.99701 0.00000 0.00000 0.00000 0.00000 0.99702 D30 -2.14372 0.00000 0.00000 0.00001 0.00001 -2.14371 D31 3.12536 0.00000 0.00000 0.00000 0.00000 3.12536 D32 -0.01537 0.00000 0.00000 0.00001 0.00001 -0.01536 D33 -1.00799 0.00000 0.00000 0.00000 0.00000 -1.00798 D34 2.13447 0.00000 0.00000 0.00001 0.00001 2.13448 D35 -0.94628 0.00000 0.00000 0.00000 0.00000 -0.94628 D36 -3.09431 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D37 1.09634 0.00000 0.00000 -0.00001 -0.00001 1.09633 D38 -3.10397 0.00000 0.00000 0.00000 0.00000 -3.10397 D39 1.03118 0.00000 0.00000 -0.00002 -0.00002 1.03116 D40 -1.06135 0.00000 0.00000 -0.00001 -0.00001 -1.06137 D41 1.08324 0.00000 0.00000 0.00000 0.00000 1.08324 D42 -1.06479 0.00000 0.00000 -0.00002 -0.00002 -1.06481 D43 3.12586 0.00000 0.00000 -0.00002 -0.00002 3.12585 D44 0.95478 0.00000 0.00000 0.00000 0.00000 0.95477 D45 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D46 -1.16823 0.00000 0.00000 0.00000 0.00000 -1.16822 D47 -1.08148 0.00000 0.00000 0.00000 0.00000 -1.08148 D48 1.04201 0.00000 0.00000 0.00001 0.00001 1.04203 D49 3.07870 0.00000 0.00000 0.00001 0.00001 3.07871 D50 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D51 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D52 0.99744 0.00000 0.00000 0.00001 0.00001 0.99744 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D55 -2.13728 0.00000 0.00000 0.00003 0.00003 -2.13724 D56 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02540 0.00000 0.00000 0.00002 0.00002 2.02542 D59 2.13728 0.00000 0.00000 -0.00003 -0.00003 2.13724 D60 -2.02540 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.86456 0.00000 0.00000 0.00007 0.00007 1.86462 D63 -2.30568 0.00000 0.00000 0.00006 0.00006 -2.30563 D64 -0.22418 0.00000 0.00000 0.00008 0.00008 -0.22410 D65 -1.86456 0.00000 0.00000 -0.00007 -0.00007 -1.86462 D66 0.22418 0.00000 0.00000 -0.00008 -0.00008 0.22410 D67 2.30568 0.00000 0.00000 -0.00006 -0.00006 2.30563 D68 2.43362 0.00000 0.00000 -0.00012 -0.00012 2.43351 D69 -1.73825 0.00000 0.00000 -0.00014 -0.00014 -1.73839 D70 0.37430 0.00000 0.00000 -0.00013 -0.00013 0.37417 D71 -0.37430 0.00000 0.00000 0.00013 0.00013 -0.37417 D72 -2.43362 0.00000 0.00000 0.00012 0.00012 -2.43351 D73 1.73825 0.00000 0.00000 0.00014 0.00014 1.73839 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10970 0.00000 0.00000 -0.00001 -0.00001 -2.10971 D76 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D77 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D78 2.06907 0.00000 0.00000 -0.00001 -0.00001 2.06907 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10970 0.00000 0.00000 0.00001 0.00001 2.10971 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.06907 0.00000 0.00000 0.00001 0.00001 -2.06907 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-5.682096D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,18) 1.5572 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5111 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,21) 1.5572 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(7,8) 1.097 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5536 -DE/DX = 0.0 ! ! R14 R(7,13) 1.4251 -DE/DX = 0.0 ! ! R15 R(9,10) 1.097 -DE/DX = 0.0 ! ! R16 R(9,17) 1.4251 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4135 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0968 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0998 -DE/DX = 0.0 ! ! R20 R(14,17) 1.4135 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0941 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0974 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5561 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0974 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.439 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5087 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0522 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8312 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5785 -DE/DX = 0.0 ! ! A6 A(1,2,18) 108.2579 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7839 -DE/DX = 0.0 ! ! A8 A(7,2,18) 106.0813 -DE/DX = 0.0 ! ! A9 A(12,2,18) 111.0727 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8312 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5785 -DE/DX = 0.0 ! ! A12 A(4,3,21) 108.2579 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7839 -DE/DX = 0.0 ! ! A14 A(9,3,21) 106.0813 -DE/DX = 0.0 ! ! A15 A(11,3,21) 111.0727 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.439 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0522 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5087 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3544 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5229 -DE/DX = 0.0 ! ! A21 A(2,7,13) 113.746 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9945 -DE/DX = 0.0 ! ! A23 A(8,7,13) 107.2752 -DE/DX = 0.0 ! ! A24 A(9,7,13) 104.9243 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5229 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3544 -DE/DX = 0.0 ! ! A27 A(3,9,17) 113.7459 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9945 -DE/DX = 0.0 ! ! A29 A(7,9,17) 104.9243 -DE/DX = 0.0 ! ! A30 A(10,9,17) 107.2752 -DE/DX = 0.0 ! ! A31 A(7,13,14) 108.7597 -DE/DX = 0.0 ! ! A32 A(13,14,15) 108.8161 -DE/DX = 0.0 ! ! A33 A(13,14,16) 110.5245 -DE/DX = 0.0 ! ! A34 A(13,14,17) 108.0385 -DE/DX = 0.0 ! ! A35 A(15,14,16) 110.0645 -DE/DX = 0.0 ! ! A36 A(15,14,17) 108.8161 -DE/DX = 0.0 ! ! A37 A(16,14,17) 110.5245 -DE/DX = 0.0 ! ! A38 A(9,17,14) 108.7597 -DE/DX = 0.0 ! ! A39 A(2,18,19) 109.2247 -DE/DX = 0.0 ! ! A40 A(2,18,20) 109.5385 -DE/DX = 0.0 ! ! A41 A(2,18,21) 109.3711 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.8351 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.981 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.8438 -DE/DX = 0.0 ! ! A45 A(3,21,18) 109.3711 -DE/DX = 0.0 ! ! A46 A(3,21,22) 109.5385 -DE/DX = 0.0 ! ! A47 A(3,21,23) 109.2247 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.8438 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.981 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.8351 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1247 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.07 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 57.7534 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.826 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8807 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) -122.2958 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9493 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9493 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.291 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2177 -DE/DX = 0.0 ! ! D13 D(1,2,7,13) -62.8156 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0823 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8445 -DE/DX = 0.0 ! ! D16 D(12,2,7,13) 60.8111 -DE/DX = 0.0 ! ! D17 D(18,2,7,8) 61.0079 -DE/DX = 0.0 ! ! D18 D(18,2,7,9) -62.0653 -DE/DX = 0.0 ! ! D19 D(18,2,7,13) -179.0987 -DE/DX = 0.0 ! ! D20 D(1,2,18,19) 66.9344 -DE/DX = 0.0 ! ! D21 D(1,2,18,20) -176.3722 -DE/DX = 0.0 ! ! D22 D(1,2,18,21) -54.7047 -DE/DX = 0.0 ! ! D23 D(7,2,18,19) -176.3964 -DE/DX = 0.0 ! ! D24 D(7,2,18,20) -59.703 -DE/DX = 0.0 ! ! D25 D(7,2,18,21) 61.9645 -DE/DX = 0.0 ! ! D26 D(12,2,18,19) -57.1489 -DE/DX = 0.0 ! ! D27 D(12,2,18,20) 59.5445 -DE/DX = 0.0 ! ! D28 D(12,2,18,21) -178.788 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1247 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.826 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.07 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8807 -DE/DX = 0.0 ! ! D33 D(21,3,4,1) -57.7534 -DE/DX = 0.0 ! ! D34 D(21,3,4,6) 122.2958 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2178 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.291 -DE/DX = 0.0 ! ! D37 D(4,3,9,17) 62.8156 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8445 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0823 -DE/DX = 0.0 ! ! D40 D(11,3,9,17) -60.8112 -DE/DX = 0.0 ! ! D41 D(21,3,9,7) 62.0653 -DE/DX = 0.0 ! ! D42 D(21,3,9,10) -61.0079 -DE/DX = 0.0 ! ! D43 D(21,3,9,17) 179.0986 -DE/DX = 0.0 ! ! D44 D(4,3,21,18) 54.7047 -DE/DX = 0.0 ! ! D45 D(4,3,21,22) 176.3722 -DE/DX = 0.0 ! ! D46 D(4,3,21,23) -66.9344 -DE/DX = 0.0 ! ! D47 D(9,3,21,18) -61.9645 -DE/DX = 0.0 ! ! D48 D(9,3,21,22) 59.703 -DE/DX = 0.0 ! ! D49 D(9,3,21,23) 176.3964 -DE/DX = 0.0 ! ! D50 D(11,3,21,18) 178.788 -DE/DX = 0.0 ! ! D51 D(11,3,21,22) -59.5445 -DE/DX = 0.0 ! ! D52 D(11,3,21,23) 57.1489 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4961 -DE/DX = 0.0 ! ! D55 D(2,7,9,17) -122.4569 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4961 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0 -DE/DX = 0.0 ! ! D58 D(8,7,9,17) 116.047 -DE/DX = 0.0 ! ! D59 D(13,7,9,3) 122.4569 -DE/DX = 0.0 ! ! D60 D(13,7,9,10) -116.047 -DE/DX = 0.0 ! ! D61 D(13,7,9,17) 0.0 -DE/DX = 0.0 ! ! D62 D(2,7,13,14) 106.8312 -DE/DX = 0.0 ! ! D63 D(8,7,13,14) -132.1059 -DE/DX = 0.0 ! ! D64 D(9,7,13,14) -12.8447 -DE/DX = 0.0 ! ! D65 D(3,9,17,14) -106.8312 -DE/DX = 0.0 ! ! D66 D(7,9,17,14) 12.8447 -DE/DX = 0.0 ! ! D67 D(10,9,17,14) 132.1059 -DE/DX = 0.0 ! ! D68 D(7,13,14,15) 139.4363 -DE/DX = 0.0 ! ! D69 D(7,13,14,16) -99.5944 -DE/DX = 0.0 ! ! D70 D(7,13,14,17) 21.446 -DE/DX = 0.0 ! ! D71 D(13,14,17,9) -21.446 -DE/DX = 0.0 ! ! D72 D(15,14,17,9) -139.4363 -DE/DX = 0.0 ! ! D73 D(16,14,17,9) 99.5944 -DE/DX = 0.0 ! ! D74 D(2,18,21,3) 0.0 -DE/DX = 0.0 ! ! D75 D(2,18,21,22) -120.8771 -DE/DX = 0.0 ! ! D76 D(2,18,21,23) 120.5737 -DE/DX = 0.0 ! ! D77 D(19,18,21,3) -120.5737 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 118.5492 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) 0.0 -DE/DX = 0.0 ! ! D80 D(20,18,21,3) 120.8771 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 0.0 -DE/DX = 0.0 ! ! 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GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 10 minutes 0.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:49:42 2018.